# Electronic Supplementary Material (ESI) for ChemComm.
# 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_mm137
_database_code_depnum_ccdc_archive 'CCDC 2353925'
loop_
_audit_author_name
_audit_author_address
'Prof. Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_chemical_name_systematic        '[POCOP]Cr(p-tol)'
_chemical_name_common            'DP-2-56 Cr(p-tol)(POCOP)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H46 Cr O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         540.60

_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                   10.4305(11)
_cell_length_b                   10.4775(9)
_cell_length_c                   14.5388(15)
_cell_angle_alpha                78.486(4)
_cell_angle_beta                 83.946(4)
_cell_angle_gamma                71.492(3)
_cell_volume                     1474.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9170
_cell_measurement_theta_min      2.4410
_cell_measurement_theta_max      34.8698
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580

_exptl_absorpt_coefficient_mu    0.519
_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  0.6797
_exptl_absorpt_correction_T_max  0.7469

_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 Duo'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            120630
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             11782
_reflns_number_gt                9969
_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          0.0572
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1183
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         11782
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.8006P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.527
_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'
Cr Cr 0.3209 0.6236 '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'
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 vV6.2.16'
_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 1503)'
_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 0.21304(2) 0.51968(2) 0.75353(2) 0.00992(5) Uani d . . . 1 . .
P P1 0.02478(3) 0.43013(3) 0.74878(2) 0.01161(7) Uani d . . . 1 . .
P P2 0.31973(3) 0.70217(3) 0.71872(2) 0.01092(7) Uani d . . . 1 . .
C C1 0.05651(12) 0.69357(12) 0.69645(9) 0.0109(2) Uani d . . . 1 . .
C C23 0.37581(13) 0.34164(13) 0.79628(10) 0.0137(2) Uani d . . . 1 . .
C C2 0.07357(12) 0.82283(12) 0.66770(9) 0.0109(2) Uani d . . . 1 . .
O O2 0.19659(9) 0.84152(9) 0.68174(7) 0.01367(17) Uani d . . . 1 . .
C C3 -0.02267(13) 0.93682(13) 0.62286(10) 0.0142(2) Uani d . . . 1 . .
H H3 -0.001(2) 1.015(2) 0.6025(15) 0.022(5) Uiso d . . . 1 . .
C C4 -0.14559(13) 0.92256(13) 0.60566(10) 0.0151(2) Uani d . . . 1 . .
H H4 -0.210(2) 0.994(2) 0.5763(16) 0.027(5) Uiso d . . . 1 . .
C C5 -0.17058(13) 0.79733(13) 0.63262(10) 0.0141(2) Uani d . . . 1 . .
H H5 -0.252(2) 0.782(2) 0.6208(14) 0.019(5) Uiso d . . . 1 . .
C C6 -0.06898(12) 0.68704(12) 0.67677(9) 0.0109(2) Uani d . . . 1 . .
O O1 -0.09721(9) 0.56232(9) 0.69981(7) 0.01438(17) Uani d . . . 1 . .
C C7 -0.06451(15) 0.37309(16) 0.85855(11) 0.0205(3) Uani d . . . 1 . .
C C8 -0.1184(2) 0.5001(2) 0.90596(13) 0.0312(4) Uani d . . . 1 . .
H H8A -0.155(3) 0.475(3) 0.9652(19) 0.043(7) Uiso d . . . 1 . .
H H8B -0.183(3) 0.570(3) 0.8711(17) 0.035(6) Uiso d . . . 1 . .
H H8C -0.052(3) 0.543(3) 0.9120(19) 0.047(7) Uiso d . . . 1 . .
C C9 -0.18266(17) 0.3238(2) 0.84300(13) 0.0275(3) Uani d . . . 1 . .
H H9A -0.230(3) 0.313(3) 0.9004(19) 0.045(7) Uiso d . . . 1 . .
H H9B -0.157(2) 0.237(3) 0.8236(16) 0.031(6) Uiso d . . . 1 . .
H H9C -0.239(2) 0.391(2) 0.7988(17) 0.031(6) Uiso d . . . 1 . .
C C10 0.03861(19) 0.2610(2) 0.92183(14) 0.0337(4) Uani d . . . 1 . .
H H10A -0.003(3) 0.242(3) 0.982(2) 0.050(8) Uiso d . . . 1 . .
H H10B 0.110(3) 0.290(3) 0.9333(18) 0.038(7) Uiso d . . . 1 . .
H H10C 0.078(3) 0.180(3) 0.8948(18) 0.043(7) Uiso d . . . 1 . .
C C11 0.05420(14) 0.31669(14) 0.66064(11) 0.0174(2) Uani d . . . 1 . .
C C12 -0.07525(16) 0.31499(16) 0.61962(13) 0.0223(3) Uani d . . . 1 . .
H H12A -0.059(3) 0.276(3) 0.5638(18) 0.036(6) Uiso d . . . 1 . .
H H12B -0.131(2) 0.401(2) 0.6039(14) 0.019(5) Uiso d . . . 1 . .
H H12C -0.119(2) 0.271(2) 0.6590(15) 0.022(5) Uiso d . . . 1 . .
C C13 0.13962(19) 0.17236(16) 0.70195(16) 0.0302(4) Uani d . . . 1 . .
H H13A 0.172(3) 0.122(3) 0.6528(18) 0.039(7) Uiso d . . . 1 . .
H H13B 0.087(2) 0.121(2) 0.7452(16) 0.030(6) Uiso d . . . 1 . .
H H13C 0.213(2) 0.177(2) 0.7325(16) 0.027(6) Uiso d . . . 1 . .
C C14 0.13842(17) 0.37887(19) 0.58163(12) 0.0252(3) Uani d . . . 1 . .
H H14A 0.151(3) 0.334(3) 0.5304(19) 0.044(7) Uiso d . . . 1 . .
H H14B 0.226(2) 0.370(2) 0.6017(16) 0.029(6) Uiso d . . . 1 . .
H H14C 0.098(2) 0.473(2) 0.5591(15) 0.024(5) Uiso d . . . 1 . .
C C15 0.43594(13) 0.70009(14) 0.61271(10) 0.0154(2) Uani d . . . 1 . .
C C16 0.36720(16) 0.65421(18) 0.54211(11) 0.0220(3) Uani d . . . 1 . .
H H16A 0.421(2) 0.651(2) 0.4821(15) 0.023(5) Uiso d . . . 1 . .
H H16B 0.280(3) 0.713(2) 0.5267(16) 0.032(6) Uiso d . . . 1 . .
H H16C 0.359(2) 0.563(2) 0.5652(14) 0.021(5) Uiso d . . . 1 . .
C C17 0.57364(14) 0.59382(16) 0.63543(12) 0.0223(3) Uani d . . . 1 . .
H H17A 0.626(2) 0.583(2) 0.5775(17) 0.033(6) Uiso d . . . 1 . .
H H17B 0.566(2) 0.507(2) 0.6637(16) 0.032(6) Uiso d . . . 1 . .
H H17C 0.622(2) 0.621(2) 0.6765(15) 0.023(5) Uiso d . . . 1 . .
C C18 0.45256(16) 0.83986(16) 0.56841(11) 0.0206(3) Uani d . . . 1 . .
H H18A 0.504(3) 0.832(3) 0.5077(19) 0.042(7) Uiso d . . . 1 . .
H H18B 0.500(2) 0.870(2) 0.6011(15) 0.025(5) Uiso d . . . 1 . .
H H18C 0.377(2) 0.900(2) 0.5571(16) 0.029(6) Uiso d . . . 1 . .
C C19 0.37834(14) 0.75261(14) 0.81829(10) 0.0168(2) Uani d . . . 1 . .
C C20 0.4771(2) 0.62571(18) 0.87310(14) 0.0315(4) Uani d . . . 1 . .
H H20A 0.499(3) 0.647(3) 0.9309(18) 0.038(6) Uiso d . . . 1 . .
H H20B 0.559(3) 0.604(3) 0.8361(17) 0.034(6) Uiso d . . . 1 . .
H H20C 0.437(2) 0.551(3) 0.8945(17) 0.035(6) Uiso d . . . 1 . .
C C21 0.44095(18) 0.86907(17) 0.79198(12) 0.0238(3) Uani d . . . 1 . .
H H21A 0.455(3) 0.895(3) 0.8507(18) 0.042(7) Uiso d . . . 1 . .
H H21B 0.385(2) 0.943(3) 0.7502(17) 0.033(6) Uiso d . . . 1 . .
H H21C 0.532(3) 0.843(3) 0.7613(19) 0.043(7) Uiso d . . . 1 . .
C C22 0.24985(19) 0.7980(2) 0.88085(12) 0.0286(3) Uani d . . . 1 . .
H H22A 0.275(3) 0.811(3) 0.9388(19) 0.044(7) Uiso d . . . 1 . .
H H22B 0.206(3) 0.725(3) 0.9000(19) 0.048(7) Uiso d . . . 1 . .
H H22C 0.188(3) 0.878(3) 0.8527(18) 0.036(6) Uiso d . . . 1 . .
C C24 0.40450(15) 0.28028(15) 0.89025(10) 0.0179(2) Uani d . . . 1 . .
H H24 0.345(2) 0.324(2) 0.9427(16) 0.028(6) Uiso d . . . 1 . .
C C25 0.51460(15) 0.16472(15) 0.91546(11) 0.0201(3) Uani d . . . 1 . .
H H25 0.526(2) 0.123(2) 0.9802(16) 0.030(6) Uiso d . . . 1 . .
C C26 0.60408(14) 0.10275(14) 0.84805(12) 0.0200(3) Uani d . . . 1 . .
C C27 0.57857(15) 0.15995(16) 0.75447(12) 0.0213(3) Uani d . . . 1 . .
H H27 0.634(2) 0.119(2) 0.7057(16) 0.029(6) Uiso d . . . 1 . .
C C28 0.46723(15) 0.27507(15) 0.73041(11) 0.0188(3) Uani d . . . 1 . .
H H28 0.456(2) 0.312(2) 0.6641(16) 0.026(5) Uiso d . . . 1 . .
C C29 0.72432(18) -0.02129(18) 0.87489(16) 0.0326(4) Uani d . . . 1 . .
H H29A 0.775679 -0.048894 0.817919 0.049000 Uiso calc U . R 1 . .
H H29B 0.692745 -0.096449 0.910274 0.049000 Uiso calc U . R 1 . .
H H29C 0.782555 0.000972 0.913893 0.049000 Uiso calc U . R 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 C1 . 2.1136(12) ?
Cr1 C23 . 2.1208(13) ?
Cr1 P1 . 2.4424(4) ?
Cr1 P2 . 2.4487(4) ?
P1 O1 . 1.6502(10) ?
P1 C7 . 1.8522(15) ?
P1 C11 . 1.8554(14) ?
P2 O2 . 1.6469(10) ?
P2 C19 . 1.8563(14) ?
P2 C15 . 1.8568(14) ?
C1 C6 . 1.3940(17) ?
C1 C2 . 1.3971(17) ?
C23 C28 . 1.402(2) ?
C23 C24 . 1.4082(19) ?
C2 C3 . 1.3875(17) ?
C2 O2 . 1.3990(15) ?
C3 C4 . 1.3903(18) ?
C4 C5 . 1.3905(19) ?
C5 C6 . 1.3930(17) ?
C6 O1 . 1.3983(15) ?
C7 C9 . 1.532(2) ?
C7 C10 . 1.535(2) ?
C7 C8 . 1.540(3) ?
C11 C13 . 1.528(2) ?
C11 C14 . 1.539(2) ?
C11 C12 . 1.539(2) ?
C15 C17 . 1.533(2) ?
C15 C18 . 1.533(2) ?
C15 C16 . 1.539(2) ?
C19 C21 . 1.526(2) ?
C19 C20 . 1.531(2) ?
C19 C22 . 1.537(2) ?
C24 C25 . 1.396(2) ?
C25 C26 . 1.389(2) ?
C26 C27 . 1.390(2) ?
C26 C29 . 1.510(2) ?
C27 C28 . 1.398(2) ?

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
C1 Cr1 C23 . . 174.04(5) ?
C1 Cr1 P1 . . 76.35(3) ?
C23 Cr1 P1 . . 103.41(4) ?
C1 Cr1 P2 . . 76.27(3) ?
C23 Cr1 P2 . . 103.50(4) ?
P1 Cr1 P2 . . 152.448(14) ?
O1 P1 C7 . . 100.65(6) ?
O1 P1 C11 . . 100.27(6) ?
C7 P1 C11 . . 113.60(7) ?
O1 P1 Cr1 . . 104.88(4) ?
C7 P1 Cr1 . . 120.78(5) ?
C11 P1 Cr1 . . 112.99(5) ?
O2 P2 C19 . . 101.12(6) ?
O2 P2 C15 . . 99.34(6) ?
C19 P2 C15 . . 113.71(6) ?
O2 P2 Cr1 . . 104.70(4) ?
C19 P2 Cr1 . . 118.26(5) ?
C15 P2 Cr1 . . 115.87(5) ?
C6 C1 C2 . . 113.99(11) ?
C6 C1 Cr1 . . 122.88(9) ?
C2 C1 Cr1 . . 122.92(9) ?
C28 C23 C24 . . 113.77(12) ?
C28 C23 Cr1 . . 121.33(10) ?
C24 C23 Cr1 . . 124.90(10) ?
C3 C2 C1 . . 124.69(11) ?
C3 C2 O2 . . 115.96(11) ?
C1 C2 O2 . . 119.32(10) ?
C2 O2 P2 . . 116.25(8) ?
C2 C3 C4 . . 118.07(12) ?
C3 C4 C5 . . 120.68(12) ?
C4 C5 C6 . . 118.13(12) ?
C5 C6 C1 . . 124.43(11) ?
C5 C6 O1 . . 116.01(11) ?
C1 C6 O1 . . 119.54(11) ?
C6 O1 P1 . . 116.23(8) ?
C9 C7 C10 . . 110.68(14) ?
C9 C7 C8 . . 109.47(14) ?
C10 C7 C8 . . 108.82(15) ?
C9 C7 P1 . . 114.12(11) ?
C10 C7 P1 . . 108.83(11) ?
C8 C7 P1 . . 104.65(11) ?
C13 C11 C14 . . 108.78(14) ?
C13 C11 C12 . . 111.31(12) ?
C14 C11 C12 . . 108.77(13) ?
C13 C11 P1 . . 109.81(11) ?
C14 C11 P1 . . 103.15(10) ?
C12 C11 P1 . . 114.59(10) ?
C17 C15 C18 . . 110.93(12) ?
C17 C15 C16 . . 109.39(12) ?
C18 C15 C16 . . 108.15(12) ?
C17 C15 P2 . . 109.88(10) ?
C18 C15 P2 . . 114.38(10) ?
C16 C15 P2 . . 103.79(9) ?
C21 C19 C20 . . 110.61(13) ?
C21 C19 C22 . . 108.93(13) ?
C20 C19 C22 . . 108.50(15) ?
C21 C19 P2 . . 115.60(10) ?
C20 C19 P2 . . 108.54(10) ?
C22 C19 P2 . . 104.29(10) ?
C25 C24 C23 . . 123.10(13) ?
C26 C25 C24 . . 121.40(14) ?
C25 C26 C27 . . 117.16(13) ?
C25 C26 C29 . . 121.66(15) ?
C27 C26 C29 . . 121.18(15) ?
C26 C27 C28 . . 120.71(14) ?
C27 C28 C23 . . 123.85(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12B O1 . 0.90(2) 2.52(2) 2.9833(18) 112.3(15) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mm046
_database_code_depnum_ccdc_archive 'CCDC 2353926'
loop_
_audit_author_name
_audit_author_address
'Prof. Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_mm046               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.14 Report
RESPONSE: Some C atoms of the tert-butyl groups exhibit minor disorder. All
atoms are correctly assigned.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[POCOP]Cr(Bn)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H46 Cr O2 P2'
_chemical_formula_sum            'C29 H46 Cr O2 P2'
_chemical_formula_weight         540.60

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.2502(2)
_cell_length_b                   15.8605(5)
_cell_length_c                   11.8231(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.188(1)
_cell_angle_gamma                90
_cell_volume                     1485.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.88

_exptl_crystal_description       rectangular_prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'Bruker SAINT'
_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            59998
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         33.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11869
_reflns_number_gt                10767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
; 
 Flack x determined using 4745 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11869
_refine_ls_number_parameters     491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.35384(3) 0.48744(2) 0.71675(2) 0.01093(6) Uani 1 1 d . . . . .
C1 C 0.2291(2) 0.54497(11) 0.83008(16) 0.0128(3) Uani 1 1 d . . . . .
P1 P 0.44806(6) 0.40505(3) 0.89922(4) 0.01149(8) Uani 1 1 d . . . . .
P2 P 0.18489(6) 0.59962(3) 0.59336(4) 0.01107(8) Uani 1 1 d . . . . .
C23 C 0.4989(2) 0.42485(12) 0.61345(18) 0.0170(3) Uani 1 1 d . . . . .
H23A H 0.597(4) 0.458(2) 0.620(3) 0.042(9) Uiso 1 1 d . . . . .
H23B H 0.543(4) 0.3735(18) 0.655(2) 0.026(7) Uiso 1 1 d . . . . .
C2 C 0.1254(2) 0.61573(11) 0.79800(16) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.0476(3) 0.65789(12) 0.87156(18) 0.0181(4) Uani 1 1 d . . . . .
H3 H -0.028(3) 0.7061(17) 0.840(2) 0.021(6) Uiso 1 1 d . . . . .
C4 C 0.0739(3) 0.62782(12) 0.98562(18) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.024(4) 0.6553(19) 1.041(3) 0.030(7) Uiso 1 1 d . . . . .
C5 C 0.1738(2) 0.55719(12) 1.02419(17) 0.0164(3) Uani 1 1 d . . . . .
H5 H 0.194(3) 0.5340(16) 1.102(2) 0.013(6) Uiso 1 1 d . . . . .
C6 C 0.2474(2) 0.51787(11) 0.94536(16) 0.0130(3) Uani 1 1 d . . . . .
O1 O 0.34564(17) 0.44651(8) 0.98739(11) 0.0151(2) Uani 1 1 d . . . . .
C7 C 0.6708(2) 0.41885(12) 0.98904(17) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.7908(3) 0.39139(17) 0.9170(2) 0.0262(4) Uani 1 1 d . . . . .
H8A H 0.763(4) 0.420(2) 0.841(3) 0.039(8) Uiso 1 1 d . . . . .
H8B H 0.904(4) 0.407(2) 0.958(3) 0.031(7) Uiso 1 1 d . . . . .
H8C H 0.793(4) 0.329(2) 0.908(3) 0.034(8) Uiso 1 1 d . . . . .
C9 C 0.6888(3) 0.51445(15) 1.0104(3) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.662(5) 0.544(2) 0.943(3) 0.050(10) Uiso 1 1 d . . . . .
H9B H 0.619(5) 0.532(2) 1.055(3) 0.056(11) Uiso 1 1 d . . . . .
H9C H 0.815(5) 0.529(2) 1.051(3) 0.051(10) Uiso 1 1 d . . . . .
C10 C 0.7167(3) 0.37356(16) 1.1080(2) 0.0242(4) Uani 1 1 d . . . . .
H10A H 0.639(4) 0.3829(19) 1.153(3) 0.030(7) Uiso 1 1 d . . . . .
H10B H 0.726(4) 0.317(2) 1.093(3) 0.036(8) Uiso 1 1 d . . . . .
H10C H 0.828(3) 0.3956(17) 1.158(2) 0.021(6) Uiso 1 1 d . . . . .
C11 C 0.3721(2) 0.29389(11) 0.89360(16) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.4758(3) 0.23656(13) 0.8367(2) 0.0257(4) Uani 1 1 d . . . . .
H12A H 0.490(4) 0.256(2) 0.765(3) 0.041(9) Uiso 1 1 d . . . . .
H12B H 0.581(4) 0.226(2) 0.888(3) 0.033(8) Uiso 1 1 d . . . . .
H12C H 0.413(4) 0.1831(19) 0.827(2) 0.025(7) Uiso 1 1 d . . . . .
C13 C 0.1906(3) 0.29838(15) 0.8134(2) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.130(4) 0.327(2) 0.845(3) 0.030(8) Uiso 1 1 d . . . . .
H13B H 0.188(4) 0.315(2) 0.727(3) 0.039(8) Uiso 1 1 d . . . . .
H13C H 0.140(4) 0.241(2) 0.810(3) 0.053(10) Uiso 1 1 d . . . . .
C14 C 0.3683(4) 0.25769(16) 1.0128(2) 0.0306(5) Uani 1 1 d . . . . .
H14A H 0.322(5) 0.292(3) 1.052(4) 0.066(12) Uiso 1 1 d . . . . .
H14B H 0.308(4) 0.2047(19) 1.004(3) 0.030(8) Uiso 1 1 d . . . . .
H14C H 0.476(5) 0.242(3) 1.050(3) 0.055(11) Uiso 1 1 d . . . . .
O2 O 0.09454(18) 0.64792(8) 0.68388(12) 0.0167(3) Uani 1 1 d . . . . .
C15 C -0.0068(2) 0.56747(11) 0.47633(17) 0.0157(3) Uani 1 1 d . . . . .
C16 C -0.0604(3) 0.48426(15) 0.5224(2) 0.0256(4) Uani 1 1 d . . . . .
H16A H -0.082(3) 0.490(2) 0.599(3) 0.033(7) Uiso 1 1 d . . . . .
H16B H -0.161(4) 0.464(2) 0.467(3) 0.041(8) Uiso 1 1 d . . . . .
H16C H 0.020(3) 0.4423(17) 0.531(2) 0.017(6) Uiso 1 1 d . . . . .
C17 C 0.0340(3) 0.55132(14) 0.35953(19) 0.0214(4) Uani 1 1 d . . . . .
H17A H 0.122(4) 0.5145(18) 0.363(2) 0.029(7) Uiso 1 1 d . . . . .
H17B H -0.056(4) 0.5289(19) 0.306(3) 0.032(8) Uiso 1 1 d . . . . .
H17C H 0.053(3) 0.6036(18) 0.320(2) 0.022(6) Uiso 1 1 d . . . . .
C18 C -0.1525(3) 0.63059(13) 0.4574(2) 0.0212(4) Uani 1 1 d . . . . .
H18A H -0.184(3) 0.6435(18) 0.528(2) 0.023(7) Uiso 1 1 d . . . . .
H18B H -0.128(3) 0.6801(17) 0.433(2) 0.016(6) Uiso 1 1 d . . . . .
H18C H -0.251(4) 0.6092(19) 0.394(2) 0.028(7) Uiso 1 1 d . . . . .
C19 C 0.3000(2) 0.68911(11) 0.55106(16) 0.0133(3) Uani 1 1 d . . . . .
C20 C 0.4076(3) 0.65710(13) 0.4732(2) 0.0200(4) Uani 1 1 d . . . . .
H20A H 0.339(4) 0.6416(19) 0.402(3) 0.030(7) Uiso 1 1 d . . . . .
H20B H 0.483(3) 0.7034(17) 0.465(2) 0.018(6) Uiso 1 1 d . . . . .
H20C H 0.475(4) 0.610(2) 0.509(2) 0.029(7) Uiso 1 1 d . . . . .
C21 C 0.1888(3) 0.76272(12) 0.4910(2) 0.0211(4) Uani 1 1 d . . . . .
H21A H 0.124(3) 0.7489(17) 0.411(2) 0.020(6) Uiso 1 1 d . . . . .
H21B H 0.110(4) 0.7781(19) 0.540(3) 0.031(7) Uiso 1 1 d . . . . .
H21C H 0.265(4) 0.8091(18) 0.488(2) 0.026(7) Uiso 1 1 d . . . . .
C22 C 0.4189(3) 0.71919(15) 0.6677(2) 0.0239(4) Uani 1 1 d . . . . .
H22A H 0.483(4) 0.673(2) 0.704(3) 0.039(9) Uiso 1 1 d . . . . .
H22B H 0.492(4) 0.761(2) 0.653(3) 0.049(10) Uiso 1 1 d . . . . .
H22C H 0.362(3) 0.7410(19) 0.719(2) 0.025(7) Uiso 1 1 d . . . . .
C24 C 0.4083(2) 0.40515(11) 0.49120(16) 0.0137(3) Uani 1 1 d . . . . .
C25 C 0.2729(3) 0.34749(12) 0.46404(18) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.240(3) 0.3187(17) 0.533(2) 0.019(6) Uiso 1 1 d . . . . .
C26 C 0.1818(3) 0.32972(13) 0.34959(19) 0.0210(4) Uani 1 1 d . . . . .
H26 H 0.089(4) 0.2878(18) 0.333(2) 0.024(7) Uiso 1 1 d . . . . .
C27 C 0.2228(3) 0.36887(14) 0.25553(19) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.156(4) 0.3545(18) 0.174(3) 0.026(7) Uiso 1 1 d . . . . .
C28 C 0.3581(3) 0.42428(13) 0.27924(17) 0.0189(4) Uani 1 1 d . . . . .
H28 H 0.392(4) 0.447(2) 0.220(3) 0.035(8) Uiso 1 1 d . . . . .
C29 C 0.4484(2) 0.44212(12) 0.39450(17) 0.0154(3) Uani 1 1 d . . . . .
H29 H 0.549(3) 0.481(2) 0.411(2) 0.025(6) 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 C1 2.1110(18) . ?
Cr1 C23 2.1735(19) . ?
Cr1 P1 2.4557(5) . ?
Cr1 P2 2.4705(5) . ?
C1 C6 1.397(3) . ?
C1 C2 1.398(2) . ?
P1 O1 1.6504(14) . ?
P1 C7 1.8615(19) . ?
P1 C11 1.8662(19) . ?
P2 O2 1.6530(14) . ?
P2 C19 1.8526(18) . ?
P2 C15 1.859(2) . ?
C23 C24 1.464(3) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.97(3) . ?
C2 C3 1.388(3) . ?
C2 O2 1.398(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.99(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.97(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.96(2) . ?
C6 O1 1.400(2) . ?
C7 C10 1.530(3) . ?
C7 C8 1.538(3) . ?
C7 C9 1.538(3) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.96(3) . ?
C8 H8C 0.99(3) . ?
C9 H9A 0.89(4) . ?
C9 H9B 0.92(4) . ?
C9 H9C 1.04(4) . ?
C10 H10A 0.96(3) . ?
C10 H10B 0.93(3) . ?
C10 H10C 1.01(3) . ?
C11 C12 1.527(3) . ?
C11 C14 1.530(3) . ?
C11 C13 1.535(3) . ?
C12 H12A 0.94(3) . ?
C12 H12B 0.93(3) . ?
C12 H12C 0.98(3) . ?
C13 H13A 0.84(3) . ?
C13 H13B 1.05(3) . ?
C13 H13C 0.99(4) . ?
C14 H14A 0.86(4) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.91(4) . ?
C15 C17 1.531(3) . ?
C15 C18 1.532(3) . ?
C15 C16 1.539(3) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.96(3) . ?
C16 H16C 0.93(3) . ?
C17 H17A 0.92(3) . ?
C17 H17B 0.91(3) . ?
C17 H17C 0.99(3) . ?
C18 H18A 0.96(3) . ?
C18 H18B 0.88(3) . ?
C18 H18C 1.00(3) . ?
C19 C22 1.529(3) . ?
C19 C21 1.532(3) . ?
C19 C20 1.533(3) . ?
C20 H20A 0.90(3) . ?
C20 H20B 0.98(3) . ?
C20 H20C 0.96(3) . ?
C21 H21A 0.97(3) . ?
C21 H21B 1.01(3) . ?
C21 H21C 0.98(3) . ?
C22 H22A 0.94(3) . ?
C22 H22B 0.94(4) . ?
C22 H22C 0.93(3) . ?
C24 C29 1.404(3) . ?
C24 C25 1.410(3) . ?
C25 C26 1.381(3) . ?
C25 H25 1.04(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.99(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.99(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.90(3) . ?
C29 H29 1.00(3) . ?

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 Cr1 C23 175.10(8) . . ?
C1 Cr1 P1 76.31(5) . . ?
C23 Cr1 P1 99.30(5) . . ?
C1 Cr1 P2 76.63(5) . . ?
C23 Cr1 P2 107.79(5) . . ?
P1 Cr1 P2 152.907(19) . . ?
C6 C1 C2 113.79(16) . . ?
C6 C1 Cr1 123.18(13) . . ?
C2 C1 Cr1 122.99(13) . . ?
O1 P1 C7 101.00(8) . . ?
O1 P1 C11 99.96(8) . . ?
C7 P1 C11 113.56(9) . . ?
O1 P1 Cr1 104.51(5) . . ?
C7 P1 Cr1 117.32(6) . . ?
C11 P1 Cr1 116.78(6) . . ?
O2 P2 C19 100.22(8) . . ?
O2 P2 C15 99.53(8) . . ?
C19 P2 C15 113.77(8) . . ?
O2 P2 Cr1 103.50(5) . . ?
C19 P2 Cr1 117.63(6) . . ?
C15 P2 Cr1 117.70(6) . . ?
C24 C23 Cr1 116.28(13) . . ?
C24 C23 H23A 113.1(19) . . ?
Cr1 C23 H23A 106.7(19) . . ?
C24 C23 H23B 109.6(17) . . ?
Cr1 C23 H23B 107.0(17) . . ?
H23A C23 H23B 103(3) . . ?
C3 C2 O2 115.93(15) . . ?
C3 C2 C1 124.86(17) . . ?
O2 C2 C1 119.21(16) . . ?
C2 C3 C4 117.92(17) . . ?
C2 C3 H3 119.5(16) . . ?
C4 C3 H3 122.5(16) . . ?
C3 C4 C5 120.89(17) . . ?
C3 C4 H4 121.1(17) . . ?
C5 C4 H4 118.0(17) . . ?
C4 C5 C6 118.04(17) . . ?
C4 C5 H5 123.5(15) . . ?
C6 C5 H5 118.5(15) . . ?
C5 C6 C1 124.49(16) . . ?
C5 C6 O1 116.20(16) . . ?
C1 C6 O1 119.30(16) . . ?
C6 O1 P1 116.46(11) . . ?
C10 C7 C8 110.09(17) . . ?
C10 C7 C9 108.90(19) . . ?
C8 C7 C9 108.85(19) . . ?
C10 C7 P1 114.91(15) . . ?
C8 C7 P1 109.65(14) . . ?
C9 C7 P1 104.15(14) . . ?
C7 C8 H8A 110.8(19) . . ?
C7 C8 H8B 109.8(18) . . ?
H8A C8 H8B 107(3) . . ?
C7 C8 H8C 112.3(18) . . ?
H8A C8 H8C 112(3) . . ?
H8B C8 H8C 105(3) . . ?
C7 C9 H9A 112(2) . . ?
C7 C9 H9B 110(2) . . ?
H9A C9 H9B 107(3) . . ?
C7 C9 H9C 109(2) . . ?
H9A C9 H9C 105(3) . . ?
H9B C9 H9C 112(3) . . ?
C7 C10 H10A 114.1(18) . . ?
C7 C10 H10B 107.2(19) . . ?
H10A C10 H10B 111(3) . . ?
C7 C10 H10C 109.2(15) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 110(2) . . ?
C12 C11 C14 109.90(19) . . ?
C12 C11 C13 108.97(18) . . ?
C14 C11 C13 108.6(2) . . ?
C12 C11 P1 110.76(14) . . ?
C14 C11 P1 114.50(14) . . ?
C13 C11 P1 103.79(14) . . ?
C11 C12 H12A 116(2) . . ?
C11 C12 H12B 110.6(19) . . ?
H12A C12 H12B 109(3) . . ?
C11 C12 H12C 102.8(17) . . ?
H12A C12 H12C 112(3) . . ?
H12B C12 H12C 107(3) . . ?
C11 C13 H13A 110(2) . . ?
C11 C13 H13B 111.2(18) . . ?
H13A C13 H13B 117(3) . . ?
C11 C13 H13C 108(2) . . ?
H13A C13 H13C 103(3) . . ?
H13B C13 H13C 107(3) . . ?
C11 C14 H14A 112(3) . . ?
C11 C14 H14B 111.7(18) . . ?
H14A C14 H14B 108(3) . . ?
C11 C14 H14C 106(2) . . ?
H14A C14 H14C 115(4) . . ?
H14B C14 H14C 103(3) . . ?
C2 O2 P2 117.52(11) . . ?
C17 C15 C18 109.80(17) . . ?
C17 C15 C16 109.46(17) . . ?
C18 C15 C16 108.68(16) . . ?
C17 C15 P2 111.22(14) . . ?
C18 C15 P2 113.54(14) . . ?
C16 C15 P2 103.91(14) . . ?
C15 C16 H16A 113(2) . . ?
C15 C16 H16B 109.3(19) . . ?
H16A C16 H16B 109(3) . . ?
C15 C16 H16C 112.9(16) . . ?
H16A C16 H16C 106(2) . . ?
H16B C16 H16C 107(3) . . ?
C15 C17 H17A 115.7(18) . . ?
C15 C17 H17B 110.7(19) . . ?
H17A C17 H17B 105(3) . . ?
C15 C17 H17C 113.3(16) . . ?
H17A C17 H17C 109(2) . . ?
H17B C17 H17C 102(2) . . ?
C15 C18 H18A 113.7(17) . . ?
C15 C18 H18B 112.7(17) . . ?
H18A C18 H18B 104(2) . . ?
C15 C18 H18C 109.3(17) . . ?
H18A C18 H18C 111(2) . . ?
H18B C18 H18C 106(2) . . ?
C22 C19 C21 109.34(17) . . ?
C22 C19 C20 108.20(17) . . ?
C21 C19 C20 110.26(16) . . ?
C22 C19 P2 104.11(13) . . ?
C21 C19 P2 115.02(13) . . ?
C20 C19 P2 109.56(12) . . ?
C19 C20 H20A 109(2) . . ?
C19 C20 H20B 107.6(15) . . ?
H20A C20 H20B 111(2) . . ?
C19 C20 H20C 111.2(17) . . ?
H20A C20 H20C 109(3) . . ?
H20B C20 H20C 109(2) . . ?
C19 C21 H21A 112.1(16) . . ?
C19 C21 H21B 108.4(18) . . ?
H21A C21 H21B 110(2) . . ?
C19 C21 H21C 106.3(17) . . ?
H21A C21 H21C 109(2) . . ?
H21B C21 H21C 111(2) . . ?
C19 C22 H22A 108(2) . . ?
C19 C22 H22B 109(2) . . ?
H22A C22 H22B 109(3) . . ?
C19 C22 H22C 113.3(16) . . ?
H22A C22 H22C 108(3) . . ?
H22B C22 H22C 109(3) . . ?
C29 C24 C25 115.91(17) . . ?
C29 C24 C23 122.93(17) . . ?
C25 C24 C23 121.15(17) . . ?
C26 C25 C24 122.37(18) . . ?
C26 C25 H25 119.4(15) . . ?
C24 C25 H25 118.3(15) . . ?
C25 C26 C27 120.25(19) . . ?
C25 C26 H26 120.7(16) . . ?
C27 C26 H26 119.1(16) . . ?
C28 C27 C26 118.77(19) . . ?
C28 C27 H27 122.6(16) . . ?
C26 C27 H27 118.6(16) . . ?
C27 C28 C29 120.61(18) . . ?
C27 C28 H28 120(2) . . ?
C29 C28 H28 119(2) . . ?
C28 C29 C24 122.05(18) . . ?
C28 C29 H29 120.3(15) . . ?
C24 C29 H29 117.6(15) . . ?

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
C1 C2 O2 P2 -0.3(2) . . . . ?
C1 C6 O1 P1 5.7(2) . . . . ?
Cr1 C23 C24 C25 -64.5(2) . . . . ?
Cr1 C23 C24 C29 114.97(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
_geom_hbond_publ_flag
C14 H14A O1 0.86(4) 2.59(4) 3.010(3) 111(3) . yes

_refine_diff_density_max         1.115
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.058



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mm136
_database_code_depnum_ccdc_archive 'CCDC 2353927'
loop_
_audit_author_name
_audit_author_address
'Prof. Navamoney Arulsamy'
;University of Wyoming
United States of America
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_chemical_name_systematic        {[POCOP]Cr}2(μ-N2)
_chemical_name_common            'OD-4-94 POCOPCrN2'
_chemical_formula_moiety         'C44 H78 Cr2 N2 O4 P4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C46 H83 Cr2 N2 O4.50 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         964.02

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.7583(16)
_cell_length_b                   14.4111(13)
_cell_length_c                   24.856(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.974(4)
_cell_angle_gamma                90
_cell_volume                     5369.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9310
_cell_measurement_theta_min      2.2283
_cell_measurement_theta_max      28.6472
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068

_exptl_absorpt_coefficient_mu    0.564
_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  0.84
_exptl_absorpt_correction_T_max  0.94

_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            201845
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33

_refine_special_details          SQUEEZE

_reflns_number_total             13866
_reflns_number_gt                11893
_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          0.0746
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1731
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_number_reflns         13866
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+12.2581P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.046
_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'
O O 0.0106 0.0060 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_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 0.56110(3) 0.15720(3) 0.64607(2) 0.02246(11) Uani d . . . 1 . .
C C1 0.64135(17) 0.04185(18) 0.64433(11) 0.0240(5) Uani d . . . 1 . .
P P1 0.63582(5) 0.20153(5) 0.57915(3) 0.02629(15) Uani d . . . 1 . .
P P2 0.53081(5) 0.05330(5) 0.71233(3) 0.02405(14) Uani d . . . 1 . .
N N1 0.48272(15) 0.25215(15) 0.64597(9) 0.0244(4) Uani d . . . 1 . .
N N2 0.42834(15) 0.31007(15) 0.64524(10) 0.0255(4) Uani d . . . 1 . .
Cr Cr2 0.34893(3) 0.40597(3) 0.63829(2) 0.03171(12) Uani d . . . 1 . .
C C23 0.2679(2) 0.5244(2) 0.6206(2) 0.0507(10) Uani d . . . 1 . .
P P3 0.43732(6) 0.51939(6) 0.69966(5) 0.0431(2) Uani d . . . 1 . .
P P4 0.21281(5) 0.35181(6) 0.57325(3) 0.03225(17) Uani d . . . 1 . .
C C2 0.64428(18) -0.03752(18) 0.67742(12) 0.0269(5) Uani d . . . 1 . .
O O2 0.59430(15) -0.03885(14) 0.71509(10) 0.0357(5) Uani d . . . 1 . .
C C3 0.6930(2) -0.11701(19) 0.67529(13) 0.0323(6) Uani d . . . 1 . .
H H3 0.691724 -0.169327 0.698280 0.039000 Uiso calc U . R 1 . .
C C4 0.7438(2) -0.1174(2) 0.63835(13) 0.0334(6) Uani d . . . 1 . .
H H4 0.778309 -0.170672 0.636443 0.040000 Uiso calc U . R 1 . .
C C5 0.7449(2) -0.0418(2) 0.60439(13) 0.0321(6) Uani d . . . 1 . .
H H5 0.779598 -0.042363 0.579203 0.039000 Uiso calc U . R 1 . .
C C6 0.69373(18) 0.03516(18) 0.60812(12) 0.0264(5) Uani d . . . 1 . .
O O1 0.69657(14) 0.11029(14) 0.57314(9) 0.0317(4) Uani d . . . 1 . .
C C7 0.7261(2) 0.2904(2) 0.60233(14) 0.0350(6) Uani d . . . 1 . .
C C8 0.8030(2) 0.2770(3) 0.57740(19) 0.0517(9) Uani d . . . 1 . .
H H8A 0.848224 0.325084 0.592119 0.078000 Uiso calc U . R 1 . .
H H8B 0.780142 0.281617 0.536085 0.078000 Uiso calc U . R 1 . .
H H8C 0.829875 0.215690 0.588061 0.078000 Uiso calc U . R 1 . .
C C9 0.6866(3) 0.3878(2) 0.58960(17) 0.0450(8) Uani d . . . 1 . .
H H9A 0.730991 0.433718 0.609616 0.068000 Uiso calc U . R 1 . .
H H9B 0.633662 0.392716 0.602205 0.068000 Uiso calc U . R 1 . .
H H9C 0.669766 0.399356 0.548799 0.068000 Uiso calc U . R 1 . .
C C10 0.7625(2) 0.2776(3) 0.66694(16) 0.0479(8) Uani d . . . 1 . .
H H10A 0.811931 0.320801 0.682667 0.072000 Uiso calc U . R 1 . .
H H10B 0.783708 0.213737 0.675582 0.072000 Uiso calc U . R 1 . .
H H10C 0.714847 0.290029 0.683659 0.072000 Uiso calc U . R 1 . .
C C11 0.5655(2) 0.2165(2) 0.50453(13) 0.0355(6) Uani d . . . 1 . .
C C12 0.6183(2) 0.2316(3) 0.46252(15) 0.0450(8) Uani d . . . 1 . .
H H12A 0.577442 0.229762 0.423777 0.068000 Uiso calc U . R 1 . .
H H12B 0.663167 0.182531 0.467436 0.068000 Uiso calc U . R 1 . .
H H12C 0.648084 0.292113 0.469593 0.068000 Uiso calc U . R 1 . .
C C13 0.5000(2) 0.2967(3) 0.50129(16) 0.0462(8) Uani d . . . 1 . .
H H13A 0.451888 0.293731 0.465238 0.069000 Uiso calc U . R 1 . .
H H13B 0.531599 0.355910 0.503963 0.069000 Uiso calc U . R 1 . .
H H13C 0.474742 0.291611 0.532589 0.069000 Uiso calc U . R 1 . .
C C14 0.5125(3) 0.1254(3) 0.49037(15) 0.0493(9) Uani d . . . 1 . .
H H14A 0.472431 0.127934 0.451401 0.074000 Uiso calc U . R 1 . .
H H14B 0.477281 0.116948 0.516351 0.074000 Uiso calc U . R 1 . .
H H14C 0.553888 0.073281 0.494323 0.074000 Uiso calc U . R 1 . .
C C15 0.5689(3) 0.0894(2) 0.78787(13) 0.0408(7) Uani d . . . 1 . .
C C16 0.6685(4) 0.1118(5) 0.7989(2) 0.098(2) Uani d . . . 1 . .
H H16A 0.695894 0.127402 0.838905 0.148000 Uiso calc U . R 1 . .
H H16B 0.674333 0.164550 0.775421 0.148000 Uiso calc U . R 1 . .
H H16C 0.698719 0.057611 0.789406 0.148000 Uiso calc U . R 1 . .
C C17 0.5620(3) 0.0146(3) 0.82971(15) 0.0516(9) Uani d . . . 1 . .
H H17A 0.590376 0.036679 0.868399 0.077000 Uiso calc U . R 1 . .
H H17B 0.592079 -0.041802 0.823194 0.077000 Uiso calc U . R 1 . .
H H17C 0.498992 0.000988 0.824441 0.077000 Uiso calc U . R 1 . .
C C18 0.5202(6) 0.1764(4) 0.79446(19) 0.115(3) Uani d . . . 1 . .
H H18A 0.551195 0.205725 0.830798 0.173000 Uiso calc U . R 1 . .
H H18B 0.459106 0.160749 0.793253 0.173000 Uiso calc U . R 1 . .
H H18C 0.518553 0.219449 0.763629 0.173000 Uiso calc U . R 1 . .
C C19 0.4188(2) -0.0006(3) 0.69079(16) 0.0460(8) Uani d . . . 1 . .
C C20 0.4142(4) -0.0929(4) 0.7191(3) 0.0808(16) Uani d . . . 1 . .
H H20A 0.353466 -0.117630 0.704947 0.121000 Uiso calc U . R 1 . .
H H20B 0.430400 -0.083912 0.760132 0.121000 Uiso calc U . R 1 . .
H H20C 0.455907 -0.136655 0.710591 0.121000 Uiso calc U . R 1 . .
C C21 0.3545(3) 0.0669(5) 0.7076(3) 0.100(2) Uani d . . . 1 . .
H H21A 0.292698 0.050018 0.687270 0.150000 Uiso calc U . R 1 . .
H H21B 0.365936 0.130526 0.697605 0.150000 Uiso calc U . R 1 . .
H H21C 0.364429 0.062962 0.748398 0.150000 Uiso calc U . R 1 . .
C C22 0.3948(4) -0.0091(6) 0.6272(2) 0.121(3) Uani d . . . 1 . .
H H22A 0.332755 -0.029629 0.611693 0.181000 Uiso calc U . R 1 . .
H H22B 0.434253 -0.054526 0.617743 0.181000 Uiso calc U . R 1 . .
H H22C 0.401963 0.051320 0.611063 0.181000 Uiso calc U . R 1 . .
C C24 0.2945(3) 0.6095(3) 0.6459(3) 0.0666(14) Uani d . . . 1 . .
O O3 0.38028(18) 0.61804(18) 0.68481(17) 0.0690(10) Uani d . . . 1 . .
C C25 0.2417(3) 0.6893(3) 0.6358(3) 0.098(2) Uani d . . . 1 . .
H H25 0.263404 0.746338 0.654065 0.117000 Uiso calc U . R 1 . .
C C26 0.1566(3) 0.6822(3) 0.5981(4) 0.107(3) Uani d . . . 1 . .
H H26 0.118704 0.735031 0.591223 0.129000 Uiso calc U . R 1 . .
C C27 0.1259(3) 0.6017(3) 0.5707(3) 0.091(2) Uani d . . . 1 . .
H H27 0.067706 0.598100 0.544246 0.110000 Uiso calc U . R 1 . .
C C28 0.1818(2) 0.5245(3) 0.5822(2) 0.0609(12) Uani d . . . 1 . .
O O4 0.14850(17) 0.44352(18) 0.55310(14) 0.0574(8) Uani d . . . 1 . .
C C29 0.2169(2) 0.3072(3) 0.50332(13) 0.0439(8) Uani d . . . 1 . .
C C30 0.2762(2) 0.2227(3) 0.51275(15) 0.0489(9) Uani d . . . 1 . .
H H30A 0.292905 0.210187 0.478594 0.073000 Uiso calc U . R 1 . .
H H30B 0.244188 0.169139 0.521176 0.073000 Uiso calc U . R 1 . .
H H30C 0.330153 0.233996 0.544620 0.073000 Uiso calc U . R 1 . .
C C31 0.1246(3) 0.2862(4) 0.46079(16) 0.0649(13) Uani d . . . 1 . .
H H31A 0.131327 0.272251 0.423717 0.097000 Uiso calc U . R 1 . .
H H31B 0.085765 0.340360 0.457595 0.097000 Uiso calc U . R 1 . .
H H31C 0.098181 0.232725 0.473983 0.097000 Uiso calc U . R 1 . .
C C32 0.2612(3) 0.3873(4) 0.48083(19) 0.0687(14) Uani d . . . 1 . .
H H32A 0.271608 0.368141 0.445564 0.103000 Uiso calc U . R 1 . .
H H32B 0.318230 0.403041 0.508957 0.103000 Uiso calc U . R 1 . .
H H32C 0.221913 0.441652 0.473667 0.103000 Uiso calc U . R 1 . .
C C33 0.1396(2) 0.2799(3) 0.60292(15) 0.0419(7) Uani d . . . 1 . .
C C34 0.1642(4) 0.3109(4) 0.6649(2) 0.0754(15) Uani d . . . 1 . .
H H34A 0.127790 0.276744 0.683883 0.113000 Uiso calc U . R 1 . .
H H34B 0.153007 0.377547 0.666492 0.113000 Uiso calc U . R 1 . .
H H34C 0.227456 0.298102 0.683898 0.113000 Uiso calc U . R 1 . .
C C35 0.0394(3) 0.2928(4) 0.5730(3) 0.0777(16) Uani d . . . 1 . .
H H35A 0.005380 0.255983 0.592376 0.117000 Uiso calc U . R 1 . .
H H35B 0.025023 0.272222 0.533638 0.117000 Uiso calc U . R 1 . .
H H35C 0.023886 0.358516 0.573933 0.117000 Uiso calc U . R 1 . .
C C36 0.1629(3) 0.1779(3) 0.60195(18) 0.0528(9) Uani d . . . 1 . .
H H36A 0.135074 0.142925 0.625861 0.079000 Uiso calc U . R 1 . .
H H36B 0.227786 0.170303 0.616294 0.079000 Uiso calc U . R 1 . .
H H36C 0.140815 0.154654 0.563053 0.079000 Uiso calc U . R 1 . .
C C37 0.4539(3) 0.5087(3) 0.7765(2) 0.0579(11) Uani d . . . 1 . .
C C38 0.4949(3) 0.4153(3) 0.79704(18) 0.0646(12) Uani d . . . 1 . .
H H38A 0.495536 0.405713 0.836198 0.097000 Uiso calc U . R 1 . .
H H38B 0.556104 0.413367 0.795212 0.097000 Uiso calc U . R 1 . .
H H38C 0.459577 0.366257 0.773022 0.097000 Uiso calc U . R 1 . .
C C39 0.3584(3) 0.5122(4) 0.7806(3) 0.0790(16) Uani d . . . 1 . .
H H39A 0.359079 0.493139 0.818543 0.119000 Uiso calc U . R 1 . .
H H39B 0.320015 0.470170 0.752480 0.119000 Uiso calc U . R 1 . .
H H39C 0.335310 0.575692 0.773285 0.119000 Uiso calc U . R 1 . .
C C40 0.5099(3) 0.5867(4) 0.8127(2) 0.0785(17) Uani d . . . 1 . .
H H40A 0.505545 0.583350 0.851122 0.118000 Uiso calc U . R 1 . .
H H40B 0.487555 0.646985 0.795965 0.118000 Uiso calc U . R 1 . .
H H40C 0.572424 0.579659 0.814065 0.118000 Uiso calc U . R 1 . .
C C41 0.5404(2) 0.5534(2) 0.68353(18) 0.0455(8) Uani d . . . 1 . .
C C42 0.5146(3) 0.5440(3) 0.61872(18) 0.0548(10) Uani d . . . 1 . .
H H42A 0.565697 0.560924 0.606170 0.082000 Uiso calc U . R 1 . .
H H42B 0.464382 0.585287 0.600940 0.082000 Uiso calc U . R 1 . .
H H42C 0.497333 0.479662 0.607826 0.082000 Uiso calc U . R 1 . .
C C43 0.6142(2) 0.4832(3) 0.71146(17) 0.0453(8) Uani d . . . 1 . .
H H43A 0.663177 0.489708 0.695157 0.068000 Uiso calc U . R 1 . .
H H43B 0.590053 0.420114 0.704783 0.068000 Uiso calc U . R 1 . .
H H43C 0.636607 0.495026 0.752241 0.068000 Uiso calc U . R 1 . .
C C44 0.5718(3) 0.6531(3) 0.6994(3) 0.0681(13) Uani d . . . 1 . .
H H44A 0.620834 0.667645 0.684281 0.102000 Uiso calc U . R 1 . .
H H44B 0.592503 0.659421 0.740631 0.102000 Uiso calc U . R 1 . .
H H44C 0.522185 0.695998 0.683314 0.102000 Uiso calc U . R 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 . 1.843(2) ?
Cr1 C1 . 2.097(3) ?
Cr1 P2 . 2.3807(8) ?
Cr1 P1 . 2.4020(8) ?
C1 C6 . 1.400(4) ?
C1 C2 . 1.401(4) ?
P1 O1 . 1.660(2) ?
P1 C11 . 1.856(3) ?
P1 C7 . 1.869(3) ?
P2 O2 . 1.651(2) ?
P2 C19 . 1.850(3) ?
P2 C15 . 1.860(3) ?
N1 N2 . 1.192(3) ?
N2 Cr2 . 1.836(2) ?
Cr2 C23 . 2.095(3) ?
Cr2 P3 . 2.3722(10) ?
Cr2 P4 . 2.3840(9) ?
C23 C24 . 1.384(5) ?
C23 C28 . 1.398(5) ?
P3 O3 . 1.661(3) ?
P3 C37 . 1.853(5) ?
P3 C41 . 1.855(4) ?
P4 O4 . 1.647(2) ?
P4 C33 . 1.864(3) ?
P4 C29 . 1.873(4) ?
C2 C3 . 1.389(4) ?
C2 O2 . 1.397(3) ?
C3 C4 . 1.392(4) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.382(4) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.391(4) ?
C5 H5 . 0.950000 ?
C6 O1 . 1.398(3) ?
C7 C9 . 1.528(5) ?
C7 C8 . 1.534(5) ?
C7 C10 . 1.541(5) ?
C8 H8A . 0.980000 ?
C8 H8B . 0.980000 ?
C8 H8C . 0.980000 ?
C9 H9A . 0.980000 ?
C9 H9B . 0.980000 ?
C9 H9C . 0.980000 ?
C10 H10A . 0.980000 ?
C10 H10B . 0.980000 ?
C10 H10C . 0.980000 ?
C11 C13 . 1.535(5) ?
C11 C14 . 1.537(5) ?
C11 C12 . 1.539(4) ?
C12 H12A . 0.980000 ?
C12 H12B . 0.980000 ?
C12 H12C . 0.980000 ?
C13 H13A . 0.980000 ?
C13 H13B . 0.980000 ?
C13 H13C . 0.980000 ?
C14 H14A . 0.980000 ?
C14 H14B . 0.980000 ?
C14 H14C . 0.980000 ?
C15 C18 . 1.506(5) ?
C15 C17 . 1.524(5) ?
C15 C16 . 1.543(7) ?
C16 H16A . 0.980000 ?
C16 H16B . 0.980000 ?
C16 H16C . 0.980000 ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C18 H18A . 0.980000 ?
C18 H18B . 0.980000 ?
C18 H18C . 0.980000 ?
C19 C22 . 1.512(6) ?
C19 C20 . 1.517(6) ?
C19 C21 . 1.551(7) ?
C20 H20A . 0.980000 ?
C20 H20B . 0.980000 ?
C20 H20C . 0.980000 ?
C21 H21A . 0.980000 ?
C21 H21B . 0.980000 ?
C21 H21C . 0.980000 ?
C22 H22A . 0.980000 ?
C22 H22B . 0.980000 ?
C22 H22C . 0.980000 ?
C24 C25 . 1.396(5) ?
C24 O3 . 1.403(5) ?
C25 C26 . 1.382(8) ?
C25 H25 . 0.950000 ?
C26 C27 . 1.357(8) ?
C26 H26 . 0.950000 ?
C27 C28 . 1.393(5) ?
C27 H27 . 0.950000 ?
C28 O4 . 1.388(5) ?
C29 C30 . 1.509(6) ?
C29 C31 . 1.540(5) ?
C29 C32 . 1.541(5) ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 C36 . 1.516(6) ?
C33 C34 . 1.535(6) ?
C33 C35 . 1.535(5) ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C36 H36A . 0.980000 ?
C36 H36B . 0.980000 ?
C36 H36C . 0.980000 ?
C37 C38 . 1.512(7) ?
C37 C40 . 1.537(5) ?
C37 C39 . 1.541(6) ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C41 C44 . 1.531(5) ?
C41 C43 . 1.537(5) ?
C41 C42 . 1.541(6) ?
C42 H42A . 0.980000 ?
C42 H42B . 0.980000 ?
C42 H42C . 0.980000 ?
C43 H43A . 0.980000 ?
C43 H43B . 0.980000 ?
C43 H43C . 0.980000 ?
C44 H44A . 0.980000 ?
C44 H44B . 0.980000 ?
C44 H44C . 0.980000 ?

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 C1 . . 175.34(10) ?
N1 Cr1 P2 . . 100.98(7) ?
C1 Cr1 P2 . . 76.50(7) ?
N1 Cr1 P1 . . 105.85(7) ?
C1 Cr1 P1 . . 76.64(7) ?
P2 Cr1 P1 . . 153.14(3) ?
C6 C1 C2 . . 113.7(2) ?
C6 C1 Cr1 . . 123.16(19) ?
C2 C1 Cr1 . . 123.08(19) ?
O1 P1 C11 . . 100.66(13) ?
O1 P1 C7 . . 99.51(13) ?
C11 P1 C7 . . 113.06(15) ?
O1 P1 Cr1 . . 105.73(8) ?
C11 P1 Cr1 . . 116.97(10) ?
C7 P1 Cr1 . . 117.28(11) ?
O2 P2 C19 . . 100.73(16) ?
O2 P2 C15 . . 100.37(14) ?
C19 P2 C15 . . 113.03(17) ?
O2 P2 Cr1 . . 106.64(8) ?
C19 P2 Cr1 . . 116.17(12) ?
C15 P2 Cr1 . . 116.84(12) ?
N2 N1 Cr1 . . 176.4(2) ?
N1 N2 Cr2 . . 173.7(2) ?
N2 Cr2 C23 . . 170.48(15) ?
N2 Cr2 P3 . . 102.13(7) ?
C23 Cr2 P3 . . 76.86(11) ?
N2 Cr2 P4 . . 105.18(7) ?
C23 Cr2 P4 . . 76.21(11) ?
P3 Cr2 P4 . . 152.69(3) ?
C24 C23 C28 . . 113.8(3) ?
C24 C23 Cr2 . . 123.2(3) ?
C28 C23 Cr2 . . 123.0(3) ?
O3 P3 C37 . . 101.2(2) ?
O3 P3 C41 . . 100.12(16) ?
C37 P3 C41 . . 112.97(18) ?
O3 P3 Cr2 . . 106.06(11) ?
C37 P3 Cr2 . . 118.28(14) ?
C41 P3 Cr2 . . 115.00(13) ?
O4 P4 C33 . . 99.73(16) ?
O4 P4 C29 . . 100.80(17) ?
C33 P4 C29 . . 112.25(17) ?
O4 P4 Cr2 . . 106.50(11) ?
C33 P4 Cr2 . . 116.82(12) ?
C29 P4 Cr2 . . 117.42(11) ?
C3 C2 O2 . . 116.5(2) ?
C3 C2 C1 . . 124.7(3) ?
O2 C2 C1 . . 118.8(2) ?
C2 O2 P2 . . 114.87(17) ?
C2 C3 C4 . . 117.8(3) ?
C2 C3 H3 . . 121.100000 ?
C4 C3 H3 . . 121.100000 ?
C5 C4 C3 . . 121.2(3) ?
C5 C4 H4 . . 119.400000 ?
C3 C4 H4 . . 119.400000 ?
C4 C5 C6 . . 118.1(3) ?
C4 C5 H5 . . 120.900000 ?
C6 C5 H5 . . 120.900000 ?
C5 C6 O1 . . 116.5(2) ?
C5 C6 C1 . . 124.5(3) ?
O1 C6 C1 . . 119.0(2) ?
C6 O1 P1 . . 115.31(17) ?
C9 C7 C8 . . 110.8(3) ?
C9 C7 C10 . . 108.8(3) ?
C8 C7 C10 . . 108.7(3) ?
C9 C7 P1 . . 110.0(2) ?
C8 C7 P1 . . 114.2(2) ?
C10 C7 P1 . . 104.0(2) ?
C7 C8 H8A . . 109.500000 ?
C7 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 109.500000 ?
C7 C8 H8C . . 109.500000 ?
H8A C8 H8C . . 109.500000 ?
H8B C8 H8C . . 109.500000 ?
C7 C9 H9A . . 109.500000 ?
C7 C9 H9B . . 109.500000 ?
H9A C9 H9B . . 109.500000 ?
C7 C9 H9C . . 109.500000 ?
H9A C9 H9C . . 109.500000 ?
H9B C9 H9C . . 109.500000 ?
C7 C10 H10A . . 109.500000 ?
C7 C10 H10B . . 109.500000 ?
H10A C10 H10B . . 109.500000 ?
C7 C10 H10C . . 109.500000 ?
H10A C10 H10C . . 109.500000 ?
H10B C10 H10C . . 109.500000 ?
C13 C11 C14 . . 108.8(3) ?
C13 C11 C12 . . 110.7(3) ?
C14 C11 C12 . . 109.6(3) ?
C13 C11 P1 . . 108.9(2) ?
C14 C11 P1 . . 104.2(2) ?
C12 C11 P1 . . 114.4(2) ?
C11 C12 H12A . . 109.500000 ?
C11 C12 H12B . . 109.500000 ?
H12A C12 H12B . . 109.500000 ?
C11 C12 H12C . . 109.500000 ?
H12A C12 H12C . . 109.500000 ?
H12B C12 H12C . . 109.500000 ?
C11 C13 H13A . . 109.500000 ?
C11 C13 H13B . . 109.500000 ?
H13A C13 H13B . . 109.500000 ?
C11 C13 H13C . . 109.500000 ?
H13A C13 H13C . . 109.500000 ?
H13B C13 H13C . . 109.500000 ?
C11 C14 H14A . . 109.500000 ?
C11 C14 H14B . . 109.500000 ?
H14A C14 H14B . . 109.500000 ?
C11 C14 H14C . . 109.500000 ?
H14A C14 H14C . . 109.500000 ?
H14B C14 H14C . . 109.500000 ?
C18 C15 C17 . . 111.6(4) ?
C18 C15 C16 . . 109.3(5) ?
C17 C15 C16 . . 108.1(4) ?
C18 C15 P2 . . 109.0(3) ?
C17 C15 P2 . . 115.0(3) ?
C16 C15 P2 . . 103.4(3) ?
C15 C16 H16A . . 109.500000 ?
C15 C16 H16B . . 109.500000 ?
H16A C16 H16B . . 109.500000 ?
C15 C16 H16C . . 109.500000 ?
H16A C16 H16C . . 109.500000 ?
H16B C16 H16C . . 109.500000 ?
C15 C17 H17A . . 109.500000 ?
C15 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
C15 C17 H17C . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
C15 C18 H18A . . 109.500000 ?
C15 C18 H18B . . 109.500000 ?
H18A C18 H18B . . 109.500000 ?
C15 C18 H18C . . 109.500000 ?
H18A C18 H18C . . 109.500000 ?
H18B C18 H18C . . 109.500000 ?
C22 C19 C20 . . 112.5(5) ?
C22 C19 C21 . . 111.0(5) ?
C20 C19 C21 . . 107.3(4) ?
C22 C19 P2 . . 104.2(3) ?
C20 C19 P2 . . 114.3(3) ?
C21 C19 P2 . . 107.6(3) ?
C19 C20 H20A . . 109.500000 ?
C19 C20 H20B . . 109.500000 ?
H20A C20 H20B . . 109.500000 ?
C19 C20 H20C . . 109.500000 ?
H20A C20 H20C . . 109.500000 ?
H20B C20 H20C . . 109.500000 ?
C19 C21 H21A . . 109.500000 ?
C19 C21 H21B . . 109.500000 ?
H21A C21 H21B . . 109.500000 ?
C19 C21 H21C . . 109.500000 ?
H21A C21 H21C . . 109.500000 ?
H21B C21 H21C . . 109.500000 ?
C19 C22 H22A . . 109.500000 ?
C19 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 109.500000 ?
C19 C22 H22C . . 109.500000 ?
H22A C22 H22C . . 109.500000 ?
H22B C22 H22C . . 109.500000 ?
C23 C24 C25 . . 124.6(4) ?
C23 C24 O3 . . 118.9(3) ?
C25 C24 O3 . . 116.5(4) ?
C24 O3 P3 . . 114.7(2) ?
C26 C25 C24 . . 117.4(5) ?
C26 C25 H25 . . 121.300000 ?
C24 C25 H25 . . 121.300000 ?
C27 C26 C25 . . 121.7(4) ?
C27 C26 H26 . . 119.200000 ?
C25 C26 H26 . . 119.200000 ?
C26 C27 C28 . . 118.3(5) ?
C26 C27 H27 . . 120.800000 ?
C28 C27 H27 . . 120.800000 ?
O4 C28 C27 . . 116.8(4) ?
O4 C28 C23 . . 119.1(3) ?
C27 C28 C23 . . 124.1(4) ?
C28 O4 P4 . . 114.7(2) ?
C30 C29 C31 . . 110.9(4) ?
C30 C29 C32 . . 109.4(3) ?
C31 C29 C32 . . 109.6(3) ?
C30 C29 P4 . . 109.3(2) ?
C31 C29 P4 . . 114.2(3) ?
C32 C29 P4 . . 103.2(3) ?
C29 C30 H30A . . 109.500000 ?
C29 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C29 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
C29 C31 H31A . . 109.500000 ?
C29 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
C29 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
C29 C32 H32A . . 109.500000 ?
C29 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C29 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
C36 C33 C34 . . 108.1(4) ?
C36 C33 C35 . . 109.2(4) ?
C34 C33 C35 . . 110.7(4) ?
C36 C33 P4 . . 110.5(2) ?
C34 C33 P4 . . 103.9(3) ?
C35 C33 P4 . . 114.2(3) ?
C33 C34 H34A . . 109.500000 ?
C33 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
C33 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
C33 C35 H35A . . 109.500000 ?
C33 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
C33 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
C33 C36 H36A . . 109.500000 ?
C33 C36 H36B . . 109.500000 ?
H36A C36 H36B . . 109.500000 ?
C33 C36 H36C . . 109.500000 ?
H36A C36 H36C . . 109.500000 ?
H36B C36 H36C . . 109.500000 ?
C38 C37 C40 . . 110.2(4) ?
C38 C37 C39 . . 109.4(4) ?
C40 C37 C39 . . 109.5(3) ?
C38 C37 P3 . . 109.4(3) ?
C40 C37 P3 . . 114.5(4) ?
C39 C37 P3 . . 103.6(3) ?
C37 C38 H38A . . 109.500000 ?
C37 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
C37 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C37 C39 H39A . . 109.500000 ?
C37 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
C37 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?
C37 C40 H40A . . 109.500000 ?
C37 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
C37 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
C44 C41 C43 . . 111.2(3) ?
C44 C41 C42 . . 108.2(4) ?
C43 C41 C42 . . 109.4(3) ?
C44 C41 P3 . . 115.3(3) ?
C43 C41 P3 . . 108.7(3) ?
C42 C41 P3 . . 103.7(2) ?
C41 C42 H42A . . 109.500000 ?
C41 C42 H42B . . 109.500000 ?
H42A C42 H42B . . 109.500000 ?
C41 C42 H42C . . 109.500000 ?
H42A C42 H42C . . 109.500000 ?
H42B C42 H42C . . 109.500000 ?
C41 C43 H43A . . 109.500000 ?
C41 C43 H43B . . 109.500000 ?
H43A C43 H43B . . 109.500000 ?
C41 C43 H43C . . 109.500000 ?
H43A C43 H43C . . 109.500000 ?
H43B C43 H43C . . 109.500000 ?
C41 C44 H44A . . 109.500000 ?
C41 C44 H44B . . 109.500000 ?
H44A C44 H44B . . 109.500000 ?
C41 C44 H44C . . 109.500000 ?
H44A C44 H44C . . 109.500000 ?
H44B C44 H44C . . 109.500000 ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
