# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2018019'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 N P'
_chemical_formula_sum            'C23 H20 N P'
_chemical_formula_weight         341.37

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'

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

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

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

_cell_length_a                   17.5673(8)
_cell_length_b                   5.5130(3)
_cell_length_c                   18.5133(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.7639(8)
_cell_angle_gamma                90
_cell_volume                     1789.12(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7622
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15116
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         29.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4327
_reflns_number_gt                3566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0382P)²+0.8583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4327
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
P1 P 0.19285(2) 0.42963(6) 0.52808(2) 0.02719(10) Uani 1 1 d . . . . .
C1 C 0.13513(8) 0.6761(3) 0.48424(7) 0.0307(3) Uani 1 1 d . . . . .
H1A H 0.080286 0.646967 0.490168 0.037 Uiso 1 1 calc R U . . .
H1B H 0.149322 0.833569 0.507056 0.037 Uiso 1 1 calc R U . . .
N1 N 0.14929(7) 0.6821(2) 0.40769(6) 0.0314(3) Uani 1 1 d . . . . .
H1 H 0.1537(10) 0.541(3) 0.3884(9) 0.042(5) Uiso 1 1 d . . . . .
C2 C 0.11414(7) 0.8551(2) 0.36174(7) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.06878(8) 1.0371(3) 0.38647(8) 0.0312(3) Uani 1 1 d . . . . .
H3 H 0.058597 1.042019 0.436210 0.037 Uiso 1 1 calc R U . . .
C4 C 0.03720(8) 1.2166(3) 0.33893(8) 0.0345(3) Uani 1 1 d . . . . .
H4 H 0.005741 1.339692 0.357052 0.041 Uiso 1 1 calc R U . . .
C5 C 0.05131(8) 1.2154(3) 0.26737(8) 0.0342(3) Uani 1 1 d . . . . .
H5 H 0.030071 1.338186 0.236186 0.041 Uiso 1 1 calc R U . . .
C6 C 0.09756(7) 1.0316(3) 0.23928(7) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.11387(8) 1.0266(3) 0.16519(8) 0.0348(3) Uani 1 1 d . . . . .
H7 H 0.094011 1.150738 0.133727 0.042 Uiso 1 1 calc R U . . .
C8 C 0.15753(8) 0.8471(3) 0.13817(8) 0.0367(3) Uani 1 1 d . . . . .
H8 H 0.166661 0.845145 0.088157 0.044 Uiso 1 1 calc R U . . .
C9 C 0.18901(8) 0.6648(3) 0.18441(8) 0.0344(3) Uani 1 1 d . . . . .
H9 H 0.219319 0.540139 0.165539 0.041 Uiso 1 1 calc R U . . .
C10 C 0.17592(8) 0.6673(3) 0.25664(7) 0.0299(3) Uani 1 1 d . . . . .
H10 H 0.198447 0.545801 0.287513 0.036 Uiso 1 1 calc R U . . .
C11 C 0.12954(7) 0.8473(2) 0.28614(7) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.28845(7) 0.5626(2) 0.53769(6) 0.0267(3) Uani 1 1 d . . . . .
C13 C 0.31123(8) 0.7770(3) 0.50585(7) 0.0333(3) Uani 1 1 d . . . . .
H13 H 0.275010 0.872259 0.478062 0.040 Uiso 1 1 calc R U . . .
C14 C 0.38700(9) 0.8524(3) 0.51458(8) 0.0400(3) Uani 1 1 d . . . . .
H14 H 0.402155 0.998412 0.492334 0.048 Uiso 1 1 calc R U . . .
C15 C 0.44030(9) 0.7169(3) 0.55528(9) 0.0432(4) Uani 1 1 d . . . . .
H15 H 0.491799 0.769814 0.561200 0.052 Uiso 1 1 calc R U . . .
C16 C 0.41829(9) 0.5040(3) 0.58731(8) 0.0429(4) Uani 1 1 d . . . . .
H16 H 0.454604 0.410811 0.615659 0.051 Uiso 1 1 calc R U . . .
C17 C 0.34352(8) 0.4266(3) 0.57812(7) 0.0336(3) Uani 1 1 d . . . . .
H17 H 0.329154 0.278419 0.599617 0.040 Uiso 1 1 calc R U . . .
C18 C 0.16503(7) 0.4559(2) 0.62153(7) 0.0251(3) Uani 1 1 d . . . . .
C19 C 0.19023(8) 0.6448(2) 0.66757(7) 0.0288(3) Uani 1 1 d . . . . .
H19 H 0.220672 0.770907 0.649678 0.035 Uiso 1 1 calc R U . . .
C20 C 0.17120(8) 0.6496(3) 0.73912(7) 0.0318(3) Uani 1 1 d . . . . .
H20 H 0.188794 0.778323 0.769997 0.038 Uiso 1 1 calc R U . . .
C21 C 0.12646(8) 0.4665(3) 0.76561(7) 0.0321(3) Uani 1 1 d . . . . .
H21 H 0.113962 0.468907 0.814758 0.039 Uiso 1 1 calc R U . . .
C22 C 0.10005(8) 0.2804(3) 0.72041(8) 0.0341(3) Uani 1 1 d . . . . .
H22 H 0.068584 0.156885 0.738253 0.041 Uiso 1 1 calc R U . . .
C23 C 0.11966(8) 0.2746(3) 0.64881(7) 0.0301(3) Uani 1 1 d . . . . .
H23 H 0.101914 0.145467 0.618162 0.036 Uiso 1 1 calc R U . . .


_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
P1 C12 1.8303(14) . ?
P1 C18 1.8341(13) . ?
P1 C1 1.8508(14) . ?
C1 N1 1.4552(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C2 1.3950(17) . ?
N1 H1 0.864(18) . ?
C2 C3 1.378(2) . ?
C2 C11 1.4436(18) . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4197(19) . ?
C6 C11 1.4269(18) . ?
C7 C8 1.367(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3717(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.4160(19) . ?
C10 H10 0.9500 . ?
C12 C13 1.3913(19) . ?
C12 C17 1.4011(19) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.3938(18) . ?
C18 C19 1.3989(18) . ?
C19 C20 1.3874(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3918(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

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
C12 P1 C18 100.15(6) . . ?
C12 P1 C1 102.79(6) . . ?
C18 P1 C1 100.57(6) . . ?
N1 C1 P1 108.66(9) . . ?
N1 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C2 N1 C1 120.81(12) . . ?
C2 N1 H1 114.4(11) . . ?
C1 N1 H1 114.1(12) . . ?
C3 C2 N1 122.53(12) . . ?
C3 C2 C11 119.53(12) . . ?
N1 C2 C11 117.86(12) . . ?
C2 C3 C4 120.99(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.82(14) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.31(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 121.64(13) . . ?
C5 C6 C11 119.85(12) . . ?
C7 C6 C11 118.51(13) . . ?
C8 C7 C6 121.41(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.07(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.06(14) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.37(13) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.55(12) . . ?
C10 C11 C2 122.96(12) . . ?
C6 C11 C2 118.49(12) . . ?
C13 C12 C17 118.24(13) . . ?
C13 C12 P1 125.92(10) . . ?
C17 C12 P1 115.76(11) . . ?
C12 C13 C14 120.24(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.63(15) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.64(15) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.03(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 121.22(15) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 118.60(12) . . ?
C23 C18 P1 118.63(10) . . ?
C19 C18 P1 122.70(10) . . ?
C20 C19 C18 120.64(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.04(13) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.01(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.92(13) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.77(13) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?

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
C12 P1 C1 N1 77.53(10) . . . . ?
C18 P1 C1 N1 -179.40(9) . . . . ?
P1 C1 N1 C2 -178.61(10) . . . . ?
C1 N1 C2 C3 4.3(2) . . . . ?
C1 N1 C2 C11 -178.75(12) . . . . ?
N1 C2 C3 C4 176.77(13) . . . . ?
C11 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C7 -179.41(13) . . . . ?
C4 C5 C6 C11 -0.1(2) . . . . ?
C5 C6 C7 C8 -179.01(13) . . . . ?
C11 C6 C7 C8 1.6(2) . . . . ?
C6 C7 C8 C9 -1.6(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C9 C10 C11 C6 -1.38(19) . . . . ?
C9 C10 C11 C2 179.65(13) . . . . ?
C5 C6 C11 C10 -179.54(12) . . . . ?
C7 C6 C11 C10 -0.18(18) . . . . ?
C5 C6 C11 C2 -0.52(18) . . . . ?
C7 C6 C11 C2 178.83(12) . . . . ?
C3 C2 C11 C10 179.58(12) . . . . ?
N1 C2 C11 C10 2.57(19) . . . . ?
C3 C2 C11 C6 0.61(18) . . . . ?
N1 C2 C11 C6 -176.40(12) . . . . ?
C18 P1 C12 C13 -114.54(12) . . . . ?
C1 P1 C12 C13 -11.14(13) . . . . ?
C18 P1 C12 C17 68.78(11) . . . . ?
C1 P1 C12 C17 172.18(10) . . . . ?
C17 C12 C13 C14 -0.2(2) . . . . ?
P1 C12 C13 C14 -176.76(11) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C12 -1.2(2) . . . . ?
C13 C12 C17 C16 1.0(2) . . . . ?
P1 C12 C17 C16 177.94(11) . . . . ?
C12 P1 C18 C23 -145.32(11) . . . . ?
C1 P1 C18 C23 109.48(11) . . . . ?
C12 P1 C18 C19 31.78(12) . . . . ?
C1 P1 C18 C19 -73.42(12) . . . . ?
C23 C18 C19 C20 0.8(2) . . . . ?
P1 C18 C19 C20 -176.31(10) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C21 C22 C23 C18 -0.8(2) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
P1 C18 C23 C22 176.95(11) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2018021'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H29 Cr N O4 P2'
_chemical_formula_sum            'C39 H29 Cr N O4 P2'
_chemical_formula_weight         689.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   22.7979(8)
_cell_length_b                   17.5266(6)
_cell_length_c                   16.9095(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.9792(5)
_cell_angle_gamma                90
_cell_volume                     6706.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15765
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.50

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78337
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.900
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20341
_reflns_number_gt                14757
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0495P)²+1.7653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20341
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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 0.06883(2) 0.60976(2) 0.14195(2) 0.02106(6) Uani 1 1 d . . . . .
P1 P 0.09552(2) 0.63503(2) 0.27755(2) 0.02188(8) Uani 1 1 d . . . . .
P2 P -0.01199(2) 0.68641(2) 0.16440(2) 0.02015(8) Uani 1 1 d . . . . .
C1 C 0.10777(7) 0.69548(9) 0.10383(9) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.13092(6) 0.74464(7) 0.07540(8) 0.0374(3) Uani 1 1 d . . . . .
C2 C 0.02807(7) 0.52424(9) 0.17555(9) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.00278(6) 0.47310(7) 0.19641(7) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.13529(8) 0.55130(10) 0.13103(10) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.17628(6) 0.51456(8) 0.12283(9) 0.0451(3) Uani 1 1 d . . . . .
C4 C 0.03842(8) 0.59257(9) 0.03666(10) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.02123(6) 0.58280(8) -0.02927(7) 0.0421(3) Uani 1 1 d . . . . .
C5 C 0.02471(7) 0.64404(9) 0.31781(9) 0.0229(3) Uani 1 1 d . . . . .
H5A H 0.006715 0.593021 0.322003 0.027 Uiso 1 1 calc R U . . .
H5B H 0.031057 0.666835 0.371737 0.027 Uiso 1 1 calc R U . . .
N1 N -0.01485(6) 0.69273(7) 0.26463(7) 0.0214(3) Uani 1 1 d . . . . .
C6 C -0.06212(7) 0.72631(9) 0.30166(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C -0.05768(8) 0.80094(9) 0.32657(10) 0.0289(3) Uani 1 1 d . . . . .
H7 H -0.024250 0.830359 0.317018 0.035 Uiso 1 1 calc R U . . .
C8 C -0.10231(9) 0.83432(10) 0.36620(11) 0.0352(4) Uani 1 1 d . . . . .
H8 H -0.098582 0.885859 0.383464 0.042 Uiso 1 1 calc R U . . .
C9 C -0.15052(8) 0.79316(11) 0.37979(11) 0.0345(4) Uani 1 1 d . . . . .
H9 H -0.180237 0.816257 0.406569 0.041 Uiso 1 1 calc R U . . .
C10 C -0.15714(7) 0.71595(10) 0.35447(10) 0.0285(3) Uani 1 1 d . . . . .
C11 C -0.20801(8) 0.67282(12) 0.36584(11) 0.0370(4) Uani 1 1 d . . . . .
H11 H -0.238320 0.695384 0.391920 0.044 Uiso 1 1 calc R U . . .
C12 C -0.21395(8) 0.59918(11) 0.33972(12) 0.0383(4) Uani 1 1 d . . . . .
H12 H -0.248821 0.571432 0.346314 0.046 Uiso 1 1 calc R U . . .
C13 C -0.16874(8) 0.56423(10) 0.30315(11) 0.0320(4) Uani 1 1 d . . . . .
H13 H -0.172904 0.512613 0.286238 0.038 Uiso 1 1 calc R U . . .
C14 C -0.11883(7) 0.60389(9) 0.29171(10) 0.0255(3) Uani 1 1 d . . . . .
H14 H -0.088435 0.579385 0.267418 0.031 Uiso 1 1 calc R U . . .
C15 C -0.11193(7) 0.68141(9) 0.31578(9) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.13012(7) 0.56296(10) 0.34657(10) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.14085(8) 0.48993(10) 0.31970(12) 0.0352(4) Uani 1 1 d . . . . .
H17 H 0.133076 0.478417 0.264520 0.042 Uiso 1 1 calc R U . . .
C18 C 0.16286(9) 0.43370(12) 0.37308(14) 0.0466(5) Uani 1 1 d . . . . .
H18 H 0.170322 0.383991 0.354258 0.056 Uiso 1 1 calc R U . . .
C19 C 0.17390(9) 0.44976(13) 0.45321(14) 0.0518(6) Uani 1 1 d . . . . .
H19 H 0.188668 0.411057 0.489637 0.062 Uiso 1 1 calc R U . . .
C20 C 0.16356(9) 0.52185(14) 0.48052(12) 0.0470(5) Uani 1 1 d . . . . .
H20 H 0.171357 0.532714 0.535842 0.056 Uiso 1 1 calc R U . . .
C21 C 0.14178(8) 0.57906(12) 0.42783(10) 0.0362(4) Uani 1 1 d . . . . .
H21 H 0.134876 0.628783 0.447058 0.043 Uiso 1 1 calc R U . . .
C22 C 0.13431(7) 0.72419(9) 0.30677(9) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.18229(8) 0.74355(10) 0.26708(10) 0.0301(4) Uani 1 1 d . . . . .
H23 H 0.195786 0.708672 0.230261 0.036 Uiso 1 1 calc R U . . .
C24 C 0.21057(9) 0.81324(11) 0.28077(12) 0.0389(4) Uani 1 1 d . . . . .
H24 H 0.243333 0.825774 0.253503 0.047 Uiso 1 1 calc R U . . .
C25 C 0.19109(10) 0.86458(11) 0.33417(12) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.209987 0.912688 0.342797 0.052 Uiso 1 1 calc R U . . .
C26 C 0.14426(9) 0.84571(12) 0.37471(12) 0.0431(5) Uani 1 1 d . . . . .
H26 H 0.131209 0.880638 0.411834 0.052 Uiso 1 1 calc R U . . .
C27 C 0.11597(8) 0.77565(11) 0.36150(11) 0.0347(4) Uani 1 1 d . . . . .
H27 H 0.083918 0.762870 0.390040 0.042 Uiso 1 1 calc R U . . .
C28 C -0.00564(7) 0.78442(9) 0.13019(9) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.03181(8) 0.83473(9) 0.17534(10) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.048508 0.820673 0.227520 0.034 Uiso 1 1 calc R U . . .
C30 C 0.04505(9) 0.90536(10) 0.14484(11) 0.0362(4) Uani 1 1 d . . . . .
H30 H 0.070413 0.939596 0.176279 0.043 Uiso 1 1 calc R U . . .
C31 C 0.02139(10) 0.92573(10) 0.06904(12) 0.0419(5) Uani 1 1 d . . . . .
H31 H 0.031103 0.973633 0.047773 0.050 Uiso 1 1 calc R U . . .
C32 C -0.01646(9) 0.87665(10) 0.02377(11) 0.0385(4) Uani 1 1 d . . . . .
H32 H -0.033459 0.891524 -0.028020 0.046 Uiso 1 1 calc R U . . .
C33 C -0.02982(8) 0.80565(9) 0.05358(10) 0.0292(4) Uani 1 1 d . . . . .
H33 H -0.055311 0.771713 0.021916 0.035 Uiso 1 1 calc R U . . .
C34 C -0.08719(7) 0.66234(9) 0.12089(9) 0.0248(3) Uani 1 1 d . . . . .
C35 C -0.13308(8) 0.71441(11) 0.12641(10) 0.0320(4) Uani 1 1 d . . . . .
H35 H -0.124528 0.763483 0.148744 0.038 Uiso 1 1 calc R U . . .
C36 C -0.19107(9) 0.69462(13) 0.09936(12) 0.0421(5) Uani 1 1 d . . . . .
H36 H -0.222042 0.730124 0.103472 0.050 Uiso 1 1 calc R U . . .
C37 C -0.20385(9) 0.62350(13) 0.06652(12) 0.0445(5) Uani 1 1 d . . . . .
H37 H -0.243594 0.609938 0.048637 0.053 Uiso 1 1 calc R U . . .
C38 C -0.15903(9) 0.57235(12) 0.05971(11) 0.0397(4) Uani 1 1 d . . . . .
H38 H -0.167959 0.523737 0.036473 0.048 Uiso 1 1 calc R U . . .
C39 C -0.10063(8) 0.59115(10) 0.08659(10) 0.0293(4) Uani 1 1 d . . . . .
H39 H -0.069946 0.555455 0.081533 0.035 Uiso 1 1 calc R U . . .
Cr2 Cr 0.44780(2) 0.36878(2) 0.87210(2) 0.02488(6) Uani 1 1 d . . . . .
P3 P 0.41602(2) 0.34538(2) 0.73784(2) 0.02264(9) Uani 1 1 d . . . . .
P4 P 0.52951(2) 0.29864(2) 0.84127(2) 0.02127(8) Uani 1 1 d . . . . .
C40 C 0.48259(8) 0.45872(10) 0.83918(9) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.50436(7) 0.51401(7) 0.82028(8) 0.0412(3) Uani 1 1 d . . . . .
C41 C 0.41334(9) 0.27918(11) 0.90921(11) 0.0356(4) Uani 1 1 d . . . . .
O6 O 0.39201(7) 0.22764(9) 0.93600(9) 0.0540(4) Uani 1 1 d . . . . .
C42 C 0.38118(9) 0.42193(11) 0.89328(11) 0.0365(4) Uani 1 1 d . . . . .
O7 O 0.34070(7) 0.45554(9) 0.90948(10) 0.0569(4) Uani 1 1 d . . . . .
C43 C 0.48251(9) 0.38640(11) 0.97533(11) 0.0377(4) Uani 1 1 d . . . . .
O8 O 0.50276(8) 0.39879(10) 1.03939(8) 0.0626(5) Uani 1 1 d . . . . .
C44 C 0.48425(7) 0.34002(9) 0.69025(9) 0.0236(3) Uani 1 1 d . . . . .
H44A H 0.475820 0.316012 0.637084 0.028 Uiso 1 1 calc R U . . .
H44B H 0.499638 0.392057 0.683056 0.028 Uiso 1 1 calc R U . . .
C45 C 0.57680(7) 0.26908(9) 0.69951(9) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.52851(6) 0.29496(7) 0.74012(7) 0.0218(3) Uani 1 1 d . . . . .
C46 C 0.57894(8) 0.19445(9) 0.67580(9) 0.0274(3) Uani 1 1 d . . . . .
H46 H 0.550276 0.159298 0.690003 0.033 Uiso 1 1 calc R U . . .
C47 C 0.62339(8) 0.16926(10) 0.63040(10) 0.0324(4) Uani 1 1 d . . . . .
H47 H 0.624699 0.117244 0.614905 0.039 Uiso 1 1 calc R U . . .
C48 C 0.66419(8) 0.21907(11) 0.60889(10) 0.0331(4) Uani 1 1 d . . . . .
H48 H 0.693206 0.201790 0.577197 0.040 Uiso 1 1 calc R U . . .
C49 C 0.66413(7) 0.29667(10) 0.63309(9) 0.0273(3) Uani 1 1 d . . . . .
C50 C 0.70762(8) 0.34859(11) 0.61313(11) 0.0341(4) Uani 1 1 d . . . . .
H50 H 0.737267 0.331596 0.582330 0.041 Uiso 1 1 calc R U . . .
C51 C 0.70739(8) 0.42258(12) 0.63762(11) 0.0370(4) Uani 1 1 d . . . . .
H51 H 0.736804 0.456766 0.623694 0.044 Uiso 1 1 calc R U . . .
C52 C 0.66391(8) 0.44875(11) 0.68339(10) 0.0330(4) Uani 1 1 d . . . . .
H52 H 0.664239 0.500429 0.700398 0.040 Uiso 1 1 calc R U . . .
C53 C 0.62104(7) 0.40005(9) 0.70362(9) 0.0257(3) Uani 1 1 d . . . . .
H53 H 0.591720 0.418438 0.734224 0.031 Uiso 1 1 calc R U . . .
C54 C 0.61999(7) 0.32267(9) 0.67937(9) 0.0231(3) Uani 1 1 d . . . . .
C55 C 0.37596(7) 0.25704(9) 0.70871(10) 0.0269(3) Uani 1 1 d . . . . .
C56 C 0.32602(8) 0.24091(11) 0.74552(12) 0.0364(4) Uani 1 1 d . . . . .
H56 H 0.313849 0.275456 0.783641 0.044 Uiso 1 1 calc R U . . .
C57 C 0.29376(9) 0.17455(12) 0.72693(14) 0.0478(5) Uani 1 1 d . . . . .
H57 H 0.259586 0.164147 0.752134 0.057 Uiso 1 1 calc R U . . .
C58 C 0.31133(10) 0.12371(12) 0.67187(14) 0.0498(6) Uani 1 1 d . . . . .
H58 H 0.289232 0.078438 0.659276 0.060 Uiso 1 1 calc R U . . .
C59 C 0.36079(11) 0.13867(12) 0.63532(14) 0.0495(5) Uani 1 1 d . . . . .
H59 H 0.373016 0.103566 0.597768 0.059 Uiso 1 1 calc R U . . .
C60 C 0.39292(9) 0.20524(11) 0.65338(12) 0.0384(4) Uani 1 1 d . . . . .
H60 H 0.426864 0.215451 0.627612 0.046 Uiso 1 1 calc R U . . .
C61 C 0.37611(7) 0.41751(9) 0.67403(10) 0.0253(3) Uani 1 1 d . . . . .
C62 C 0.36022(8) 0.40342(11) 0.59316(10) 0.0312(4) Uani 1 1 d . . . . .
H62 H 0.368179 0.355019 0.571530 0.037 Uiso 1 1 calc R U . . .
C63 C 0.33283(8) 0.45968(12) 0.54400(12) 0.0390(4) Uani 1 1 d . . . . .
H63 H 0.322559 0.449923 0.488792 0.047 Uiso 1 1 calc R U . . .
C64 C 0.32046(8) 0.53003(11) 0.57542(12) 0.0397(4) Uani 1 1 d . . . . .
H64 H 0.301310 0.568302 0.541857 0.048 Uiso 1 1 calc R U . . .
C65 C 0.33592(8) 0.54454(10) 0.65530(12) 0.0370(4) Uani 1 1 d . . . . .
H65 H 0.327557 0.592937 0.676622 0.044 Uiso 1 1 calc R U . . .
C66 C 0.36372(8) 0.48865(10) 0.70488(11) 0.0309(4) Uani 1 1 d . . . . .
H66 H 0.374289 0.498995 0.759918 0.037 Uiso 1 1 calc R U . . .
C67 C 0.60551(7) 0.32584(9) 0.87943(9) 0.0254(3) Uani 1 1 d . . . . .
C68 C 0.61898(9) 0.39650(10) 0.91449(10) 0.0329(4) Uani 1 1 d . . . . .
H68 H 0.588118 0.431488 0.921073 0.040 Uiso 1 1 calc R U . . .
C69 C 0.67725(9) 0.41630(11) 0.93994(11) 0.0406(5) Uani 1 1 d . . . . .
H69 H 0.685918 0.464763 0.963697 0.049 Uiso 1 1 calc R U . . .
C70 C 0.72235(9) 0.36638(13) 0.93103(11) 0.0432(5) Uani 1 1 d . . . . .
H70 H 0.762072 0.380538 0.948263 0.052 Uiso 1 1 calc R U . . .
C71 C 0.71007(8) 0.29535(12) 0.89693(11) 0.0378(4) Uani 1 1 d . . . . .
H71 H 0.741234 0.260583 0.891144 0.045 Uiso 1 1 calc R U . . .
C72 C 0.65209(8) 0.27536(11) 0.87134(10) 0.0308(4) Uani 1 1 d . . . . .
H72 H 0.643757 0.226677 0.847937 0.037 Uiso 1 1 calc R U . . .
C73 C 0.52926(7) 0.19953(9) 0.87378(9) 0.0231(3) Uani 1 1 d . . . . .
C74 C 0.55693(8) 0.17879(10) 0.94913(10) 0.0289(3) Uani 1 1 d . . . . .
H74 H 0.577669 0.216022 0.982470 0.035 Uiso 1 1 calc R U . . .
C75 C 0.55415(9) 0.10402(10) 0.97527(11) 0.0347(4) Uani 1 1 d . . . . .
H75 H 0.573338 0.090058 1.026238 0.042 Uiso 1 1 calc R U . . .
C76 C 0.52352(9) 0.04973(10) 0.92733(11) 0.0366(4) Uani 1 1 d . . . . .
H76 H 0.523104 -0.001880 0.944411 0.044 Uiso 1 1 calc R U . . .
C77 C 0.49367(9) 0.07046(10) 0.85494(11) 0.0346(4) Uani 1 1 d . . . . .
H77 H 0.471113 0.033551 0.823280 0.042 Uiso 1 1 calc R U . . .
C78 C 0.49632(8) 0.14529(9) 0.82776(10) 0.0289(4) Uani 1 1 d . . . . .
H78 H 0.475582 0.159254 0.777709 0.035 Uiso 1 1 calc R U . . .


_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 C4 1.8551(17) . ?
Cr1 C3 1.8567(18) . ?
Cr1 C2 1.8872(16) . ?
Cr1 C1 1.8972(17) . ?
Cr1 P1 2.3420(5) . ?
Cr1 P2 2.3481(5) . ?
P1 C16 1.8320(16) . ?
P1 C5 1.8334(16) . ?
P1 C22 1.8335(16) . ?
P2 N1 1.7076(13) . ?
P2 C28 1.8239(15) . ?
P2 C34 1.8309(16) . ?
C1 O1 1.1461(19) . ?
C2 O2 1.1444(19) . ?
C3 O3 1.157(2) . ?
C4 O4 1.149(2) . ?
C5 N1 1.4673(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C6 1.4366(19) . ?
C6 C7 1.374(2) . ?
C6 C15 1.425(2) . ?
C7 C8 1.411(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(3) . ?
C10 C15 1.421(2) . ?
C11 C12 1.366(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C21 1.396(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.393(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(2) . ?
C28 C33 1.395(2) . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.394(2) . ?
C34 C35 1.400(2) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Cr2 C43 1.8529(19) . ?
Cr2 C42 1.854(2) . ?
Cr2 C40 1.8791(18) . ?
Cr2 C41 1.8965(19) . ?
Cr2 P3 2.3340(5) . ?
Cr2 P4 2.3427(5) . ?
P3 C61 1.8307(17) . ?
P3 C55 1.8343(17) . ?
P3 C44 1.8385(16) . ?
P4 N2 1.7091(13) . ?
P4 C73 1.8223(16) . ?
P4 C67 1.8369(17) . ?
C40 O5 1.152(2) . ?
C41 O6 1.145(2) . ?
C42 O7 1.155(2) . ?
C43 O8 1.145(2) . ?
C44 N2 1.465(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.371(2) . ?
C45 C54 1.431(2) . ?
C45 N2 1.4398(19) . ?
C46 C47 1.414(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.357(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.420(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.416(2) . ?
C49 C54 1.423(2) . ?
C50 C51 1.362(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(2) . ?
C53 H53 0.9500 . ?
C55 C56 1.392(2) . ?
C55 C60 1.392(2) . ?
C56 C57 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.394(2) . ?
C61 C66 1.394(2) . ?
C62 C63 1.388(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.391(2) . ?
C67 C72 1.401(2) . ?
C68 C69 1.390(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(2) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.390(2) . ?
C73 C74 1.399(2) . ?
C74 C75 1.387(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?

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
C4 Cr1 C3 91.68(8) . . ?
C4 Cr1 C2 91.13(7) . . ?
C3 Cr1 C2 91.67(7) . . ?
C4 Cr1 C1 86.46(7) . . ?
C3 Cr1 C1 88.97(7) . . ?
C2 Cr1 C1 177.52(7) . . ?
C4 Cr1 P1 173.07(6) . . ?
C3 Cr1 P1 94.80(6) . . ?
C2 Cr1 P1 86.23(5) . . ?
C1 Cr1 P1 96.11(5) . . ?
C4 Cr1 P2 92.23(5) . . ?
C3 Cr1 P2 176.03(6) . . ?
C2 Cr1 P2 88.91(5) . . ?
C1 Cr1 P2 90.61(5) . . ?
P1 Cr1 P2 81.322(16) . . ?
C16 P1 C5 98.82(7) . . ?
C16 P1 C22 105.05(7) . . ?
C5 P1 C22 104.13(8) . . ?
C16 P1 Cr1 122.27(6) . . ?
C5 P1 Cr1 104.13(5) . . ?
C22 P1 Cr1 118.97(5) . . ?
N1 P2 C28 105.53(7) . . ?
N1 P2 C34 105.48(7) . . ?
C28 P2 C34 101.31(7) . . ?
N1 P2 Cr1 108.84(5) . . ?
C28 P2 Cr1 113.17(5) . . ?
C34 P2 Cr1 121.20(6) . . ?
O1 C1 Cr1 174.93(14) . . ?
O2 C2 Cr1 178.97(15) . . ?
O3 C3 Cr1 178.76(17) . . ?
O4 C4 Cr1 177.83(16) . . ?
N1 C5 P1 109.03(10) . . ?
N1 C5 H5A 109.9 . . ?
P1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
P1 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C6 N1 C5 114.14(12) . . ?
C6 N1 P2 125.48(10) . . ?
C5 N1 P2 118.41(10) . . ?
C7 C6 C15 120.31(15) . . ?
C7 C6 N1 119.49(14) . . ?
C15 C6 N1 120.13(13) . . ?
C6 C7 C8 120.63(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.36(16) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.89(16) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C15 119.11(16) . . ?
C11 C10 C9 121.72(16) . . ?
C15 C10 C9 119.17(16) . . ?
C12 C11 C10 120.74(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.34(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.54(17) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.69(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 118.53(15) . . ?
C10 C15 C6 118.62(15) . . ?
C14 C15 C6 122.84(14) . . ?
C17 C16 C21 119.20(16) . . ?
C17 C16 P1 120.40(13) . . ?
C21 C16 P1 120.22(14) . . ?
C18 C17 C16 120.34(19) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.99(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C27 C22 C23 118.64(16) . . ?
C27 C22 P1 123.86(13) . . ?
C23 C22 P1 117.32(13) . . ?
C24 C23 C22 120.68(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.08(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.85(18) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.26(19) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.48(18) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 119.20(15) . . ?
C29 C28 P2 119.38(12) . . ?
C33 C28 P2 120.53(12) . . ?
C30 C29 C28 120.56(16) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.95(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.14(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.39(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 119.74(16) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C39 C34 C35 118.88(16) . . ?
C39 C34 P2 121.41(13) . . ?
C35 C34 P2 119.60(13) . . ?
C36 C35 C34 120.28(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.22(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.98(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.61(18) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.02(18) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C43 Cr2 C42 90.02(9) . . ?
C43 Cr2 C40 89.54(8) . . ?
C42 Cr2 C40 91.19(8) . . ?
C43 Cr2 C41 88.45(9) . . ?
C42 Cr2 C41 88.29(8) . . ?
C40 Cr2 C41 177.92(8) . . ?
C43 Cr2 P3 172.86(6) . . ?
C42 Cr2 P3 96.41(6) . . ?
C40 Cr2 P3 87.22(5) . . ?
C41 Cr2 P3 94.83(6) . . ?
C43 Cr2 P4 92.12(6) . . ?
C42 Cr2 P4 177.60(6) . . ?
C40 Cr2 P4 89.92(5) . . ?
C41 Cr2 P4 90.67(6) . . ?
P3 Cr2 P4 81.524(16) . . ?
C61 P3 C55 103.24(7) . . ?
C61 P3 C44 99.42(7) . . ?
C55 P3 C44 105.04(8) . . ?
C61 P3 Cr2 121.68(6) . . ?
C55 P3 Cr2 119.68(6) . . ?
C44 P3 Cr2 104.81(5) . . ?
N2 P4 C73 105.41(7) . . ?
N2 P4 C67 104.98(7) . . ?
C73 P4 C67 100.30(7) . . ?
N2 P4 Cr2 109.16(5) . . ?
C73 P4 Cr2 113.67(5) . . ?
C67 P4 Cr2 121.82(6) . . ?
O5 C40 Cr2 178.86(16) . . ?
O6 C41 Cr2 175.56(17) . . ?
O7 C42 Cr2 177.33(19) . . ?
O8 C43 Cr2 178.07(18) . . ?
N2 C44 P3 109.62(10) . . ?
N2 C44 H44A 109.7 . . ?
P3 C44 H44A 109.7 . . ?
N2 C44 H44B 109.7 . . ?
P3 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C54 120.44(15) . . ?
C46 C45 N2 119.77(14) . . ?
C54 C45 N2 119.64(13) . . ?
C45 N2 C44 114.10(12) . . ?
C45 N2 P4 124.84(10) . . ?
C44 N2 P4 118.70(10) . . ?
C45 C46 C47 120.66(16) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.28(16) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.93(16) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 121.42(16) . . ?
C50 C49 C54 119.19(16) . . ?
C48 C49 C54 119.39(15) . . ?
C51 C50 C49 120.72(17) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.46(17) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 120.35(17) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.74(16) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 118.54(15) . . ?
C53 C54 C45 123.19(14) . . ?
C49 C54 C45 118.27(14) . . ?
C56 C55 C60 118.52(17) . . ?
C56 C55 P3 117.34(14) . . ?
C60 C55 P3 124.14(14) . . ?
C57 C56 C55 120.50(19) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 120.01(19) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.83(19) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C62 C61 C66 119.04(16) . . ?
C62 C61 P3 120.49(13) . . ?
C66 C61 P3 120.40(13) . . ?
C63 C62 C61 120.41(17) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.02(18) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.05(17) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.30(18) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.18(17) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C68 C67 C72 118.23(16) . . ?
C68 C67 P4 122.05(14) . . ?
C72 C67 P4 119.70(12) . . ?
C69 C68 C67 120.50(19) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 120.50(18) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.14(18) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 119.60(19) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 121.03(17) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
C78 C73 C74 119.03(15) . . ?
C78 C73 P4 120.29(12) . . ?
C74 C73 P4 120.32(12) . . ?
C75 C74 C73 120.17(16) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 C74 120.18(17) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C77 C76 C75 120.01(16) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.37(17) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.09(16) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?

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
C16 P1 C5 N1 -172.60(11) . . . . ?
C22 P1 C5 N1 79.34(11) . . . . ?
Cr1 P1 C5 N1 -46.00(11) . . . . ?
P1 C5 N1 C6 -158.88(11) . . . . ?
P1 C5 N1 P2 36.23(14) . . . . ?
C28 P2 N1 C6 66.69(14) . . . . ?
C34 P2 N1 C6 -40.05(14) . . . . ?
Cr1 P2 N1 C6 -171.55(11) . . . . ?
C28 P2 N1 C5 -130.30(11) . . . . ?
C34 P2 N1 C5 122.96(12) . . . . ?
Cr1 P2 N1 C5 -8.54(12) . . . . ?
C5 N1 C6 C7 100.70(17) . . . . ?
P2 N1 C6 C7 -95.66(17) . . . . ?
C5 N1 C6 C15 -76.36(18) . . . . ?
P2 N1 C6 C15 87.28(16) . . . . ?
C15 C6 C7 C8 -0.2(2) . . . . ?
N1 C6 C7 C8 -177.25(15) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -177.96(17) . . . . ?
C8 C9 C10 C15 1.2(3) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 178.77(17) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C11 C10 C15 C14 -1.6(2) . . . . ?
C9 C10 C15 C14 179.22(15) . . . . ?
C11 C10 C15 C6 177.39(15) . . . . ?
C9 C10 C15 C6 -1.8(2) . . . . ?
C13 C14 C15 C10 2.1(2) . . . . ?
C13 C14 C15 C6 -176.82(15) . . . . ?
C7 C6 C15 C10 1.3(2) . . . . ?
N1 C6 C15 C10 178.33(14) . . . . ?
C7 C6 C15 C14 -179.74(15) . . . . ?
N1 C6 C15 C14 -2.7(2) . . . . ?
C5 P1 C16 C17 112.12(15) . . . . ?
C22 P1 C16 C17 -140.57(14) . . . . ?
Cr1 P1 C16 C17 -0.84(17) . . . . ?
C5 P1 C16 C21 -62.89(15) . . . . ?
C22 P1 C16 C21 44.42(16) . . . . ?
Cr1 P1 C16 C21 -175.85(11) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
P1 C16 C17 C18 -175.03(14) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
P1 C16 C21 C20 174.72(14) . . . . ?
C16 P1 C22 C27 -91.38(16) . . . . ?
C5 P1 C22 C27 12.00(16) . . . . ?
Cr1 P1 C22 C27 127.29(14) . . . . ?
C16 P1 C22 C23 93.54(14) . . . . ?
C5 P1 C22 C23 -163.07(13) . . . . ?
Cr1 P1 C22 C23 -47.79(14) . . . . ?
C27 C22 C23 C24 -1.1(3) . . . . ?
P1 C22 C23 C24 174.22(14) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
P1 C22 C27 C26 -173.52(15) . . . . ?
N1 P2 C28 C29 42.13(15) . . . . ?
C34 P2 C28 C29 151.89(13) . . . . ?
Cr1 P2 C28 C29 -76.79(14) . . . . ?
N1 P2 C28 C33 -148.78(13) . . . . ?
C34 P2 C28 C33 -39.02(15) . . . . ?
Cr1 P2 C28 C33 92.30(14) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
P2 C28 C29 C30 169.34(14) . . . . ?
C28 C29 C30 C31 -0.6(3) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C30 C31 C32 C33 -1.6(3) . . . . ?
C31 C32 C33 C28 1.1(3) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
P2 C28 C33 C32 -169.49(14) . . . . ?
N1 P2 C34 C39 -111.31(14) . . . . ?
C28 P2 C34 C39 138.89(13) . . . . ?
Cr1 P2 C34 C39 12.71(16) . . . . ?
N1 P2 C34 C35 64.61(14) . . . . ?
C28 P2 C34 C35 -45.19(14) . . . . ?
Cr1 P2 C34 C35 -171.36(11) . . . . ?
C39 C34 C35 C36 1.2(2) . . . . ?
P2 C34 C35 C36 -174.88(14) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C35 C34 C39 C38 -1.1(2) . . . . ?
P2 C34 C39 C38 174.87(13) . . . . ?
C61 P3 C44 N2 169.87(11) . . . . ?
C55 P3 C44 N2 -83.57(12) . . . . ?
Cr2 P3 C44 N2 43.39(11) . . . . ?
C46 C45 N2 C44 -103.85(17) . . . . ?
C54 C45 N2 C44 71.85(18) . . . . ?
C46 C45 N2 P4 93.90(17) . . . . ?
C54 C45 N2 P4 -90.39(16) . . . . ?
P3 C44 N2 C45 163.49(11) . . . . ?
P3 C44 N2 P4 -33.10(14) . . . . ?
C73 P4 N2 C45 -69.45(14) . . . . ?
C67 P4 N2 C45 35.96(14) . . . . ?
Cr2 P4 N2 C45 168.09(11) . . . . ?
C73 P4 N2 C44 129.06(12) . . . . ?
C67 P4 N2 C44 -125.54(12) . . . . ?
Cr2 P4 N2 C44 6.60(12) . . . . ?
C54 C45 C46 C47 -0.7(2) . . . . ?
N2 C45 C46 C47 175.02(14) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C46 C47 C48 C49 1.7(3) . . . . ?
C47 C48 C49 C50 177.96(16) . . . . ?
C47 C48 C49 C54 -1.1(3) . . . . ?
C48 C49 C50 C51 -179.17(17) . . . . ?
C54 C49 C50 C51 -0.1(3) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C53 C54 C49 -0.5(2) . . . . ?
C52 C53 C54 C45 179.22(15) . . . . ?
C50 C49 C54 C53 0.3(2) . . . . ?
C48 C49 C54 C53 179.35(15) . . . . ?
C50 C49 C54 C45 -179.41(15) . . . . ?
C48 C49 C54 C45 -0.3(2) . . . . ?
C46 C45 C54 C53 -178.48(15) . . . . ?
N2 C45 C54 C53 5.8(2) . . . . ?
C46 C45 C54 C49 1.2(2) . . . . ?
N2 C45 C54 C49 -174.49(13) . . . . ?
C61 P3 C55 C56 -84.94(15) . . . . ?
C44 P3 C55 C56 171.33(13) . . . . ?
Cr2 P3 C55 C56 54.09(15) . . . . ?
C61 P3 C55 C60 96.03(16) . . . . ?
C44 P3 C55 C60 -7.70(17) . . . . ?
Cr2 P3 C55 C60 -124.94(14) . . . . ?
C60 C55 C56 C57 -0.3(3) . . . . ?
P3 C55 C56 C57 -179.38(15) . . . . ?
C55 C56 C57 C58 0.4(3) . . . . ?
C56 C57 C58 C59 0.0(3) . . . . ?
C57 C58 C59 C60 -0.4(3) . . . . ?
C58 C59 C60 C55 0.5(3) . . . . ?
C56 C55 C60 C59 -0.1(3) . . . . ?
P3 C55 C60 C59 178.88(16) . . . . ?
C55 P3 C61 C62 -45.22(15) . . . . ?
C44 P3 C61 C62 62.79(15) . . . . ?
Cr2 P3 C61 C62 176.80(11) . . . . ?
C55 P3 C61 C66 137.88(14) . . . . ?
C44 P3 C61 C66 -114.10(14) . . . . ?
Cr2 P3 C61 C66 -0.09(16) . . . . ?
C66 C61 C62 C63 0.5(3) . . . . ?
P3 C61 C62 C63 -176.48(14) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C63 C64 C65 C66 -0.3(3) . . . . ?
C64 C65 C66 C61 0.0(3) . . . . ?
C62 C61 C66 C65 -0.1(3) . . . . ?
P3 C61 C66 C65 176.89(13) . . . . ?
N2 P4 C67 C68 111.36(14) . . . . ?
C73 P4 C67 C68 -139.48(14) . . . . ?
Cr2 P4 C67 C68 -13.11(16) . . . . ?
N2 P4 C67 C72 -66.72(14) . . . . ?
C73 P4 C67 C72 42.44(14) . . . . ?
Cr2 P4 C67 C72 168.80(11) . . . . ?
C72 C67 C68 C69 0.6(2) . . . . ?
P4 C67 C68 C69 -177.52(13) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C69 C70 C71 C72 0.5(3) . . . . ?
C70 C71 C72 C67 -0.1(3) . . . . ?
C68 C67 C72 C71 -0.5(2) . . . . ?
P4 C67 C72 C71 177.66(13) . . . . ?
N2 P4 C73 C78 -37.45(15) . . . . ?
C67 P4 C73 C78 -146.27(14) . . . . ?
Cr2 P4 C73 C78 82.06(14) . . . . ?
N2 P4 C73 C74 149.50(13) . . . . ?
C67 P4 C73 C74 40.67(15) . . . . ?
Cr2 P4 C73 C74 -90.99(13) . . . . ?
C78 C73 C74 C75 3.6(2) . . . . ?
P4 C73 C74 C75 176.78(13) . . . . ?
C73 C74 C75 C76 -0.7(3) . . . . ?
C74 C75 C76 C77 -2.7(3) . . . . ?
C75 C76 C77 C78 3.0(3) . . . . ?
C74 C73 C78 C77 -3.3(2) . . . . ?
P4 C73 C78 C77 -176.47(13) . . . . ?
C76 C77 C78 C73 0.0(3) . . . . ?

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
C7 H7 O2 0.95 2.56 3.307(2) 135.2 2 yes

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2018020'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H27 Cr N O4 P2'
_chemical_formula_sum            'C38 H27 Cr N O4 P2'
_chemical_formula_weight         675.54

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'

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

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

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

_cell_length_a                   12.1106(4)
_cell_length_b                   19.6906(6)
_cell_length_c                   13.9703(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.0381(4)
_cell_angle_gamma                90
_cell_volume                     3269.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17175
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38624
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9988
_reflns_number_gt                8718
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0449P)²+1.1089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9988
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.45308(2) 0.40280(2) 0.71002(2) 0.01787(5) Uani 1 1 d . . . . .
P1 P 0.59050(2) 0.32775(2) 0.67537(2) 0.01754(6) Uani 1 1 d . . . . .
P2 P 0.60919(2) 0.39913(2) 0.83839(2) 0.01687(6) Uani 1 1 d . . . . .
N1 N 0.69081(7) 0.35315(5) 0.77373(6) 0.01818(17) Uani 1 1 d . . . . .
C1 C 0.37771(10) 0.33380(6) 0.76582(9) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.32809(9) 0.29412(5) 0.79984(8) 0.0382(2) Uani 1 1 d . . . . .
C2 C 0.52457(9) 0.47576(6) 0.65895(9) 0.0230(2) Uani 1 1 d . . . . .
O2 O 0.56699(8) 0.52111(5) 0.62933(8) 0.0344(2) Uani 1 1 d . . . . .
C3 C 0.35088(11) 0.39471(7) 0.59200(10) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.28784(10) 0.39047(7) 0.51962(8) 0.0520(3) Uani 1 1 d . . . . .
C4 C 0.36308(10) 0.46419(6) 0.76115(9) 0.0248(2) Uani 1 1 d . . . . .
O4 O 0.30528(8) 0.50197(5) 0.79120(8) 0.0384(2) Uani 1 1 d . . . . .
C5 C 0.81041(9) 0.34199(6) 0.79509(8) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.85672(11) 0.29434(7) 0.86282(9) 0.0272(2) Uani 1 1 d . . . . .
H6 H 0.809827 0.269669 0.897733 0.033 Uiso 1 1 calc R U . . .
C7 C 0.97410(12) 0.28181(8) 0.88086(10) 0.0346(3) Uani 1 1 d . . . . .
H7 H 1.005616 0.249175 0.928391 0.042 Uiso 1 1 calc R U . . .
C8 C 1.04176(11) 0.31617(8) 0.83058(10) 0.0337(3) Uani 1 1 d . . . . .
H8 H 1.119875 0.306065 0.841711 0.040 Uiso 1 1 calc R U . . .
C9 C 0.99784(10) 0.36681(7) 0.76186(9) 0.0276(2) Uani 1 1 d . . . . .
C10 C 1.06750(12) 0.40348(8) 0.70856(12) 0.0384(3) Uani 1 1 d . . . . .
H10 H 1.145748 0.393813 0.719040 0.046 Uiso 1 1 calc R U . . .
C11 C 1.02394(13) 0.45216(8) 0.64284(13) 0.0425(4) Uani 1 1 d . . . . .
H11 H 1.071349 0.475150 0.606580 0.051 Uiso 1 1 calc R U . . .
C12 C 0.90879(12) 0.46847(7) 0.62854(11) 0.0345(3) Uani 1 1 d . . . . .
H12 H 0.879209 0.503262 0.583813 0.041 Uiso 1 1 calc R U . . .
C13 C 0.83892(10) 0.43442(6) 0.67879(9) 0.0246(2) Uani 1 1 d . . . . .
H13 H 0.761598 0.446438 0.669036 0.030 Uiso 1 1 calc R U . . .
C14 C 0.88031(9) 0.38165(6) 0.74497(8) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.56688(10) 0.23657(6) 0.68464(8) 0.0228(2) Uani 1 1 d . . . . .
C16 C 0.45985(11) 0.21239(7) 0.64329(10) 0.0296(2) Uani 1 1 d . . . . .
H16 H 0.404272 0.242964 0.611019 0.036 Uiso 1 1 calc R U . . .
C17 C 0.43419(13) 0.14375(8) 0.64909(11) 0.0386(3) Uani 1 1 d . . . . .
H17 H 0.361451 0.127653 0.620314 0.046 Uiso 1 1 calc R U . . .
C18 C 0.51440(16) 0.09887(7) 0.69670(12) 0.0421(4) Uani 1 1 d . . . . .
H18 H 0.496317 0.052188 0.701343 0.051 Uiso 1 1 calc R U . . .
C19 C 0.62070(15) 0.12206(7) 0.73741(12) 0.0397(3) Uani 1 1 d . . . . .
H19 H 0.675688 0.091235 0.769926 0.048 Uiso 1 1 calc R U . . .
C20 C 0.64745(12) 0.19034(6) 0.73095(10) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.721095 0.205750 0.758212 0.037 Uiso 1 1 calc R U . . .
C21 C 0.65684(9) 0.33166(6) 0.56946(8) 0.0196(2) Uani 1 1 d . . . . .
C22 C 0.61953(11) 0.37890(6) 0.49617(9) 0.0271(2) Uani 1 1 d . . . . .
H22 H 0.557638 0.407600 0.500568 0.033 Uiso 1 1 calc R U . . .
C23 C 0.67258(14) 0.38418(8) 0.41664(10) 0.0371(3) Uani 1 1 d . . . . .
H23 H 0.647025 0.416680 0.367080 0.045 Uiso 1 1 calc R U . . .
C24 C 0.76239(13) 0.34239(8) 0.40921(10) 0.0380(3) Uani 1 1 d . . . . .
H24 H 0.798975 0.346534 0.355107 0.046 Uiso 1 1 calc R U . . .
C25 C 0.79882(12) 0.29443(7) 0.48099(10) 0.0327(3) Uani 1 1 d . . . . .
H25 H 0.860024 0.265405 0.475689 0.039 Uiso 1 1 calc R U . . .
C26 C 0.74632(10) 0.28870(6) 0.56031(9) 0.0251(2) Uani 1 1 d . . . . .
H26 H 0.771169 0.255393 0.608867 0.030 Uiso 1 1 calc R U . . .
C27 C 0.68453(9) 0.47549(6) 0.88662(8) 0.0203(2) Uani 1 1 d . . . . .
C28 C 0.79455(10) 0.47403(6) 0.94101(9) 0.0260(2) Uani 1 1 d . . . . .
H28 H 0.835910 0.432747 0.947861 0.031 Uiso 1 1 calc R U . . .
C29 C 0.84307(11) 0.53299(7) 0.98489(10) 0.0334(3) Uani 1 1 d . . . . .
H29 H 0.917833 0.531978 1.021281 0.040 Uiso 1 1 calc R U . . .
C30 C 0.78283(13) 0.59329(7) 0.97579(12) 0.0391(3) Uani 1 1 d . . . . .
H30 H 0.816537 0.633455 1.005822 0.047 Uiso 1 1 calc R U . . .
C31 C 0.67413(13) 0.59516(7) 0.92327(12) 0.0386(3) Uani 1 1 d . . . . .
H31 H 0.632726 0.636413 0.917855 0.046 Uiso 1 1 calc R U . . .
C32 C 0.62513(11) 0.53647(6) 0.87816(10) 0.0285(2) Uani 1 1 d . . . . .
H32 H 0.550603 0.538051 0.841328 0.034 Uiso 1 1 calc R U . . .
C33 C 0.61011(9) 0.35091(6) 0.95036(8) 0.0203(2) Uani 1 1 d . . . . .
C34 C 0.61895(11) 0.38294(7) 1.04045(9) 0.0272(2) Uani 1 1 d . . . . .
H34 H 0.626290 0.430931 1.044945 0.033 Uiso 1 1 calc R U . . .
C35 C 0.61704(13) 0.34455(8) 1.12406(10) 0.0358(3) Uani 1 1 d . . . . .
H35 H 0.622843 0.366620 1.185295 0.043 Uiso 1 1 calc R U . . .
C36 C 0.60680(12) 0.27492(8) 1.11857(10) 0.0350(3) Uani 1 1 d . . . . .
H36 H 0.606815 0.249127 1.176037 0.042 Uiso 1 1 calc R U . . .
C37 C 0.59645(12) 0.24241(7) 1.02914(10) 0.0329(3) Uani 1 1 d . . . . .
H37 H 0.589083 0.194413 1.025198 0.039 Uiso 1 1 calc R U . . .
C38 C 0.59691(11) 0.28041(6) 0.94537(9) 0.0275(2) Uani 1 1 d . . . . .
H38 H 0.588160 0.258200 0.884016 0.033 Uiso 1 1 calc R U . . .


_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 C4 1.8594(12) . ?
Cr1 C3 1.8694(13) . ?
Cr1 C2 1.8865(12) . ?
Cr1 C1 1.8867(12) . ?
Cr1 P1 2.3445(3) . ?
Cr1 P2 2.3447(3) . ?
P1 N1 1.7248(9) . ?
P1 C21 1.8154(11) . ?
P1 C15 1.8265(12) . ?
P2 N1 1.7189(9) . ?
P2 C27 1.8198(11) . ?
P2 C33 1.8280(11) . ?
N1 C5 1.4387(13) . ?
C1 O1 1.1430(15) . ?
C2 O2 1.1463(15) . ?
C3 O3 1.1474(16) . ?
C4 O4 1.1543(15) . ?
C5 C6 1.3736(16) . ?
C5 C14 1.4296(16) . ?
C6 C7 1.4170(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 C14 1.4277(15) . ?
C10 C11 1.362(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3733(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4172(17) . ?
C13 H13 0.9500 . ?
C15 C16 1.3978(17) . ?
C15 C20 1.3992(17) . ?
C16 C17 1.3926(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3899(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3932(16) . ?
C21 C26 1.3998(16) . ?
C22 C23 1.3897(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3838(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.3931(16) . ?
C27 C28 1.4021(16) . ?
C28 C29 1.3896(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3935(18) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.3936(16) . ?
C33 C38 1.3975(16) . ?
C34 C35 1.3952(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3898(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

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
C4 Cr1 C3 93.23(6) . . ?
C4 Cr1 C2 89.74(5) . . ?
C3 Cr1 C2 90.32(5) . . ?
C4 Cr1 C1 86.78(5) . . ?
C3 Cr1 C1 90.69(5) . . ?
C2 Cr1 C1 176.43(5) . . ?
C4 Cr1 P1 168.69(4) . . ?
C3 Cr1 P1 98.07(4) . . ?
C2 Cr1 P1 90.38(4) . . ?
C1 Cr1 P1 92.87(4) . . ?
C4 Cr1 P2 99.93(4) . . ?
C3 Cr1 P2 166.60(4) . . ?
C2 Cr1 P2 87.23(4) . . ?
C1 Cr1 P2 92.57(4) . . ?
P1 Cr1 P2 68.787(11) . . ?
N1 P1 C21 106.43(5) . . ?
N1 P1 C15 108.94(5) . . ?
C21 P1 C15 101.49(5) . . ?
N1 P1 Cr1 94.14(3) . . ?
C21 P1 Cr1 125.73(4) . . ?
C15 P1 Cr1 118.55(4) . . ?
N1 P2 C27 109.38(5) . . ?
N1 P2 C33 105.44(5) . . ?
C27 P2 C33 101.06(5) . . ?
N1 P2 Cr1 94.30(3) . . ?
C27 P2 Cr1 122.09(4) . . ?
C33 P2 Cr1 122.85(4) . . ?
C5 N1 P2 128.96(7) . . ?
C5 N1 P1 130.43(7) . . ?
P2 N1 P1 100.56(5) . . ?
O1 C1 Cr1 176.78(11) . . ?
O2 C2 Cr1 178.39(11) . . ?
O3 C3 Cr1 179.26(14) . . ?
O4 C4 Cr1 178.49(11) . . ?
C6 C5 C14 120.57(10) . . ?
C6 C5 N1 120.61(11) . . ?
C14 C5 N1 118.82(10) . . ?
C5 C6 C7 120.32(12) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.36(12) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.09(11) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 121.91(12) . . ?
C8 C9 C14 119.31(12) . . ?
C10 C9 C14 118.78(13) . . ?
C11 C10 C9 121.17(13) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.11(13) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.46(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.05(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 118.35(11) . . ?
C13 C14 C5 123.46(10) . . ?
C9 C14 C5 118.19(11) . . ?
C16 C15 C20 118.61(11) . . ?
C16 C15 P1 116.81(9) . . ?
C20 C15 P1 124.57(9) . . ?
C17 C16 C15 120.41(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.22(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.94(13) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.23(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.58(13) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C26 118.96(11) . . ?
C22 C21 P1 119.70(9) . . ?
C26 C21 P1 121.33(9) . . ?
C23 C22 C21 120.20(12) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.39(13) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.78(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.22(12) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.42(11) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 119.03(11) . . ?
C32 C27 P2 117.81(9) . . ?
C28 C27 P2 122.74(9) . . ?
C29 C28 C27 119.98(12) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.29(12) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.22(12) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.93(13) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.54(12) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 118.88(11) . . ?
C34 C33 P2 121.64(9) . . ?
C38 C33 P2 119.43(9) . . ?
C33 C34 C35 120.01(12) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.56(13) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.05(12) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.70(13) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.77(12) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?

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
C27 P2 N1 C5 38.67(11) . . . . ?
C33 P2 N1 C5 -69.28(10) . . . . ?
Cr1 P2 N1 C5 164.91(9) . . . . ?
C27 P2 N1 P1 -139.05(5) . . . . ?
C33 P2 N1 P1 113.00(5) . . . . ?
Cr1 P2 N1 P1 -12.81(4) . . . . ?
C21 P1 N1 C5 -35.68(11) . . . . ?
C15 P1 N1 C5 73.03(11) . . . . ?
Cr1 P1 N1 C5 -164.87(9) . . . . ?
C21 P1 N1 P2 141.99(5) . . . . ?
C15 P1 N1 P2 -109.30(5) . . . . ?
Cr1 P1 N1 P2 12.81(4) . . . . ?
P2 N1 C5 C6 79.46(14) . . . . ?
P1 N1 C5 C6 -103.49(12) . . . . ?
P2 N1 C5 C14 -100.20(11) . . . . ?
P1 N1 C5 C14 76.85(13) . . . . ?
C14 C5 C6 C7 -2.73(18) . . . . ?
N1 C5 C6 C7 177.62(11) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 2.3(2) . . . . ?
C7 C8 C9 C10 179.89(13) . . . . ?
C7 C8 C9 C14 -0.30(19) . . . . ?
C8 C9 C10 C11 -179.86(14) . . . . ?
C14 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 1.8(2) . . . . ?
C10 C11 C12 C13 -1.6(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C9 3.00(17) . . . . ?
C12 C13 C14 C5 -176.39(11) . . . . ?
C8 C9 C14 C13 177.48(11) . . . . ?
C10 C9 C14 C13 -2.70(16) . . . . ?
C8 C9 C14 C5 -3.09(16) . . . . ?
C10 C9 C14 C5 176.72(11) . . . . ?
C6 C5 C14 C13 -176.00(11) . . . . ?
N1 C5 C14 C13 3.66(16) . . . . ?
C6 C5 C14 C9 4.61(16) . . . . ?
N1 C5 C14 C9 -175.73(10) . . . . ?
N1 P1 C15 C16 150.90(9) . . . . ?
C21 P1 C15 C16 -97.08(10) . . . . ?
Cr1 P1 C15 C16 45.02(11) . . . . ?
N1 P1 C15 C20 -28.21(12) . . . . ?
C21 P1 C15 C20 83.81(11) . . . . ?
Cr1 P1 C15 C20 -134.09(10) . . . . ?
C20 C15 C16 C17 0.58(19) . . . . ?
P1 C15 C16 C17 -178.58(11) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C15 1.0(2) . . . . ?
C16 C15 C20 C19 -1.4(2) . . . . ?
P1 C15 C20 C19 177.74(11) . . . . ?
N1 P1 C21 C22 -113.45(10) . . . . ?
C15 P1 C21 C22 132.64(10) . . . . ?
Cr1 P1 C21 C22 -5.69(12) . . . . ?
N1 P1 C21 C26 65.58(10) . . . . ?
C15 P1 C21 C26 -48.32(11) . . . . ?
Cr1 P1 C21 C26 173.34(8) . . . . ?
C26 C21 C22 C23 -1.61(19) . . . . ?
P1 C21 C22 C23 177.45(11) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C25 C26 C21 -0.7(2) . . . . ?
C22 C21 C26 C25 1.78(18) . . . . ?
P1 C21 C26 C25 -177.27(10) . . . . ?
N1 P2 C27 C32 135.40(9) . . . . ?
C33 P2 C27 C32 -113.72(10) . . . . ?
Cr1 P2 C27 C32 27.08(11) . . . . ?
N1 P2 C27 C28 -52.07(11) . . . . ?
C33 P2 C27 C28 58.81(11) . . . . ?
Cr1 P2 C27 C28 -160.38(8) . . . . ?
C32 C27 C28 C29 -0.48(18) . . . . ?
P2 C27 C28 C29 -172.93(10) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C28 C29 C30 C31 0.2(2) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C28 C27 C32 C31 -0.2(2) . . . . ?
P2 C27 C32 C31 172.65(12) . . . . ?
C30 C31 C32 C27 0.8(2) . . . . ?
N1 P2 C33 C34 139.17(10) . . . . ?
C27 P2 C33 C34 25.29(11) . . . . ?
Cr1 P2 C33 C34 -115.12(9) . . . . ?
N1 P2 C33 C38 -43.56(10) . . . . ?
C27 P2 C33 C38 -157.43(10) . . . . ?
Cr1 P2 C33 C38 62.16(10) . . . . ?
C38 C33 C34 C35 1.39(19) . . . . ?
P2 C33 C34 C35 178.68(10) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C34 C35 C36 C37 -1.0(2) . . . . ?
C35 C36 C37 C38 0.2(2) . . . . ?
C36 C37 C38 C33 1.4(2) . . . . ?
C34 C33 C38 C37 -2.19(18) . . . . ?
P2 C33 C38 C37 -179.54(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O2 0.95 2.55 3.2458(16) 130.4 3_666 yes
C34 H34 O4 0.95 2.64 3.2682(17) 124.5 3_667 yes

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.051


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_7_CH2CL2
_database_code_depnum_ccdc_archive 'CCDC 2018022'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H31 Cr N O4 P2, C H2 Cl2'
_chemical_formula_sum            'C41 H33 Cl2 Cr N O4 P2'
_chemical_formula_weight         788.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.7908(3)
_cell_length_b                   17.7337(6)
_cell_length_c                   21.6935(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.3296(5)
_cell_angle_gamma                90
_cell_volume                     3716.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16106
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.53

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G. M., (2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40837
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11308
_reflns_number_gt                9699
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.0436P)²+1.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11308
_refine_ls_number_parameters     488
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_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 0.57591(2) 0.75905(2) 0.43804(2) 0.01505(5) Uani 1 1 d . . . . .
P1 P 0.42287(3) 0.84340(2) 0.37713(2) 0.01533(6) Uani 1 1 d . . . . .
P2 P 0.44696(3) 0.66051(2) 0.38372(2) 0.01485(6) Uani 1 1 d . . . . .
C1 C 0.47972(12) 0.75271(7) 0.50680(6) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.43412(11) 0.74759(6) 0.55181(5) 0.0342(2) Uani 1 1 d . . . . .
C2 C 0.68819(13) 0.75429(7) 0.37508(6) 0.0224(2) Uani 1 1 d . . . . .
O2 O 0.75950(12) 0.74897(6) 0.33836(6) 0.0382(3) Uani 1 1 d . . . . .
C3 C 0.66605(12) 0.84319(7) 0.47593(5) 0.0210(2) Uani 1 1 d . . . . .
O3 O 0.71833(10) 0.89535(6) 0.50116(5) 0.0327(2) Uani 1 1 d . . . . .
C4 C 0.70474(12) 0.69694(7) 0.48600(6) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.78714(10) 0.66204(6) 0.51750(5) 0.0344(2) Uani 1 1 d . . . . .
C5 C 0.36167(12) 0.81612(6) 0.29489(5) 0.0183(2) Uani 1 1 d . . . . .
H5A H 0.298653 0.855838 0.274759 0.022 Uiso 1 1 calc R U . . .
H5B H 0.442287 0.813908 0.272676 0.022 Uiso 1 1 calc R U . . .
N1 N 0.28932(10) 0.74355(5) 0.28738(4) 0.01614(17) Uani 1 1 d . . . . .
C6 C 0.38432(11) 0.67889(6) 0.29962(5) 0.01646(19) Uani 1 1 d . . . . .
H6A H 0.465270 0.687917 0.278555 0.020 Uiso 1 1 calc R U . . .
H6B H 0.336510 0.633201 0.280803 0.020 Uiso 1 1 calc R U . . .
C7 C 0.20562(11) 0.73426(6) 0.22637(5) 0.0169(2) Uani 1 1 d . . . . .
C8 C 0.24061(13) 0.76642(7) 0.17340(5) 0.0208(2) Uani 1 1 d . . . . .
H8 H 0.319681 0.798104 0.176572 0.025 Uiso 1 1 calc R U . . .
C9 C 0.15971(14) 0.75271(7) 0.11399(6) 0.0237(2) Uani 1 1 d . . . . .
H9 H 0.182957 0.777001 0.078054 0.028 Uiso 1 1 calc R U . . .
C10 C 0.04945(13) 0.70526(7) 0.10797(6) 0.0250(2) Uani 1 1 d . . . . .
H10 H -0.001771 0.695249 0.067744 0.030 Uiso 1 1 calc R U . . .
C11 C 0.01034(13) 0.67058(8) 0.16134(6) 0.0255(2) Uani 1 1 d . . . . .
C12 C -0.10474(17) 0.62122(11) 0.15661(7) 0.0428(4) Uani 1 1 d . . . . .
H12 H -0.154132 0.608439 0.116599 0.051 Uiso 1 1 calc R U . . .
C13 C -0.14539(19) 0.59185(13) 0.20889(8) 0.0552(5) Uani 1 1 d . . . . .
H13 H -0.222656 0.558782 0.204955 0.066 Uiso 1 1 calc R U . . .
C14 C -0.07375(17) 0.61017(12) 0.26854(7) 0.0475(5) Uani 1 1 d . . . . .
H14 H -0.104106 0.590187 0.304631 0.057 Uiso 1 1 calc R U . . .
C15 C 0.03931(14) 0.65654(9) 0.27497(6) 0.0305(3) Uani 1 1 d . . . . .
H15 H 0.086850 0.668467 0.315523 0.037 Uiso 1 1 calc R U . . .
C16 C 0.08613(12) 0.68693(7) 0.22179(5) 0.0207(2) Uani 1 1 d . . . . .
C17 C 0.49939(12) 0.93526(6) 0.36295(5) 0.0187(2) Uani 1 1 d . . . . .
C18 C 0.61777(13) 0.93709(7) 0.33439(6) 0.0264(2) Uani 1 1 d . . . . .
H18 H 0.653671 0.891442 0.320596 0.032 Uiso 1 1 calc R U . . .
C19 C 0.68342(15) 1.00507(8) 0.32599(7) 0.0319(3) Uani 1 1 d . . . . .
H19 H 0.763335 1.005621 0.306330 0.038 Uiso 1 1 calc R U . . .
C20 C 0.63261(15) 1.07168(8) 0.34618(6) 0.0307(3) Uani 1 1 d . . . . .
H20 H 0.678783 1.117907 0.341364 0.037 Uiso 1 1 calc R U . . .
C21 C 0.51414(15) 1.07097(7) 0.37347(6) 0.0297(3) Uani 1 1 d . . . . .
H21 H 0.477960 1.116950 0.386472 0.036 Uiso 1 1 calc R U . . .
C22 C 0.44785(13) 1.00321(7) 0.38193(6) 0.0238(2) Uani 1 1 d . . . . .
H22 H 0.366794 1.003268 0.400791 0.029 Uiso 1 1 calc R U . . .
C23 C 0.26563(11) 0.86976(6) 0.40670(5) 0.0184(2) Uani 1 1 d . . . . .
C24 C 0.27978(13) 0.89698(7) 0.46796(6) 0.0231(2) Uani 1 1 d . . . . .
H24 H 0.369199 0.900373 0.492511 0.028 Uiso 1 1 calc R U . . .
C25 C 0.16471(15) 0.91905(8) 0.49321(7) 0.0298(3) Uani 1 1 d . . . . .
H25 H 0.175621 0.938206 0.534616 0.036 Uiso 1 1 calc R U . . .
C26 C 0.03395(14) 0.91314(8) 0.45804(8) 0.0337(3) Uani 1 1 d . . . . .
H26 H -0.045039 0.928161 0.475267 0.040 Uiso 1 1 calc R U . . .
C27 C 0.01851(14) 0.88525(8) 0.39763(8) 0.0340(3) Uani 1 1 d . . . . .
H27 H -0.071413 0.880706 0.373718 0.041 Uiso 1 1 calc R U . . .
C28 C 0.13368(13) 0.86384(7) 0.37169(7) 0.0261(3) Uani 1 1 d . . . . .
H28 H 0.122250 0.845204 0.330112 0.031 Uiso 1 1 calc R U . . .
C29 C 0.28869(11) 0.62519(7) 0.40854(5) 0.0180(2) Uani 1 1 d . . . . .
C30 C 0.20636(12) 0.67480(7) 0.43634(5) 0.0198(2) Uani 1 1 d . . . . .
H30 H 0.236655 0.725137 0.445084 0.024 Uiso 1 1 calc R U . . .
C31 C 0.07980(13) 0.65116(8) 0.45144(6) 0.0249(2) Uani 1 1 d . . . . .
H31 H 0.023732 0.685585 0.469747 0.030 Uiso 1 1 calc R U . . .
C32 C 0.03588(13) 0.57728(8) 0.43971(6) 0.0289(3) Uani 1 1 d . . . . .
H32 H -0.049653 0.560916 0.450404 0.035 Uiso 1 1 calc R U . . .
C33 C 0.11730(14) 0.52765(8) 0.41236(6) 0.0292(3) Uani 1 1 d . . . . .
H33 H 0.087398 0.477096 0.404451 0.035 Uiso 1 1 calc R U . . .
C34 C 0.24274(13) 0.55115(7) 0.39632(6) 0.0240(2) Uani 1 1 d . . . . .
H34 H 0.297215 0.516811 0.377042 0.029 Uiso 1 1 calc R U . . .
C35 C 0.54850(11) 0.57484(6) 0.37871(5) 0.0179(2) Uani 1 1 d . . . . .
C36 C 0.59070(13) 0.53472(7) 0.43404(6) 0.0241(2) Uani 1 1 d . . . . .
H36 H 0.560654 0.550453 0.471500 0.029 Uiso 1 1 calc R U . . .
C37 C 0.67599(15) 0.47218(7) 0.43471(6) 0.0295(3) Uani 1 1 d . . . . .
H37 H 0.702442 0.444718 0.472353 0.035 Uiso 1 1 calc R U . . .
C38 C 0.72264(14) 0.44970(7) 0.38071(7) 0.0291(3) Uani 1 1 d . . . . .
H38 H 0.783435 0.407830 0.381509 0.035 Uiso 1 1 calc R U . . .
C39 C 0.68055(14) 0.48831(7) 0.32564(7) 0.0286(3) Uani 1 1 d . . . . .
H39 H 0.711637 0.472418 0.288454 0.034 Uiso 1 1 calc R U . . .
C40 C 0.59285(13) 0.55041(7) 0.32415(6) 0.0235(2) Uani 1 1 d . . . . .
H40 H 0.563244 0.576129 0.285906 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7960(6) 0.6798(4) 0.6852(5) 0.0499(12) Uani 0.678(14) 1 d D U P A 1
H41A H 0.822888 0.697727 0.645694 0.060 Uiso 0.678(14) 1 calc R U P A 1
H41B H 0.796727 0.723603 0.713580 0.060 Uiso 0.678(14) 1 calc R U P A 1
Cl1 Cl 0.6278(2) 0.64135(10) 0.66996(11) 0.0520(5) Uani 0.678(14) 1 d D U P A 1
Cl2 Cl 0.9156(2) 0.6127(3) 0.71951(12) 0.0675(7) Uani 0.678(14) 1 d D U P A 1
C41X C 0.8210(14) 0.6774(10) 0.6882(13) 0.063(3) Uani 0.322(14) 1 d D U P A 2
H41C H 0.852837 0.688577 0.648163 0.094 Uiso 0.322(14) 1 calc R U P A 2
H41D H 0.843892 0.721426 0.716007 0.094 Uiso 0.322(14) 1 calc R U P A 2
Cl1X Cl 0.6401(6) 0.6656(11) 0.6741(3) 0.104(2) Uani 0.322(14) 1 d D U P A 2
Cl2X Cl 0.9111(6) 0.5990(5) 0.72226(18) 0.0613(11) Uani 0.322(14) 1 d D U P A 2


_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 C3 1.8562(12) . ?
Cr1 C4 1.8604(12) . ?
Cr1 C2 1.8888(13) . ?
Cr1 C1 1.8921(13) . ?
Cr1 P2 2.3567(3) . ?
Cr1 P1 2.3637(3) . ?
P1 C23 1.8222(12) . ?
P1 C17 1.8395(12) . ?
P1 C5 1.8518(11) . ?
P2 C35 1.8284(12) . ?
P2 C29 1.8314(11) . ?
P2 C6 1.8570(11) . ?
C1 O1 1.1413(16) . ?
C2 O2 1.1451(16) . ?
C3 O3 1.1518(15) . ?
C4 O4 1.1498(15) . ?
C5 N1 1.4653(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C7 1.4488(14) . ?
N1 C6 1.4733(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.3751(16) . ?
C7 C16 1.4301(16) . ?
C8 C9 1.4200(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3583(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.4174(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4173(19) . ?
C11 C16 1.4279(16) . ?
C12 C13 1.365(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3678(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.4154(17) . ?
C15 H15 0.9500 . ?
C17 C22 1.3941(17) . ?
C17 C18 1.4005(17) . ?
C18 C19 1.3919(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3920(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.3924(16) . ?
C23 C24 1.3996(16) . ?
C24 C25 1.3866(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3921(19) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.3946(16) . ?
C29 C34 1.3993(16) . ?
C30 C31 1.3965(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3894(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3934(18) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.3942(16) . ?
C35 C36 1.3987(16) . ?
C36 C37 1.3869(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.3807(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.3935(17) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl2 1.748(5) . ?
C41 Cl1 1.763(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41X Cl2X 1.744(13) . ?
C41X Cl1X 1.761(12) . ?
C41X H41C 0.9900 . ?
C41X H41D 0.9900 . ?

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
C3 Cr1 C4 89.86(5) . . ?
C3 Cr1 C2 93.76(5) . . ?
C4 Cr1 C2 87.52(5) . . ?
C3 Cr1 C1 87.73(5) . . ?
C4 Cr1 C1 84.43(5) . . ?
C2 Cr1 C1 171.80(5) . . ?
C3 Cr1 P2 174.37(4) . . ?
C4 Cr1 P2 95.76(4) . . ?
C2 Cr1 P2 86.14(4) . . ?
C1 Cr1 P2 93.17(4) . . ?
C3 Cr1 P1 87.23(4) . . ?
C4 Cr1 P1 176.56(4) . . ?
C2 Cr1 P1 90.83(4) . . ?
C1 Cr1 P1 97.29(4) . . ?
P2 Cr1 P1 87.141(11) . . ?
C23 P1 C17 102.83(5) . . ?
C23 P1 C5 104.26(5) . . ?
C17 P1 C5 98.47(5) . . ?
C23 P1 Cr1 117.43(4) . . ?
C17 P1 Cr1 114.54(4) . . ?
C5 P1 Cr1 116.75(4) . . ?
C35 P2 C29 103.15(5) . . ?
C35 P2 C6 100.58(5) . . ?
C29 P2 C6 100.86(5) . . ?
C35 P2 Cr1 113.17(4) . . ?
C29 P2 Cr1 121.12(4) . . ?
C6 P2 Cr1 115.21(4) . . ?
O1 C1 Cr1 173.23(11) . . ?
O2 C2 Cr1 177.03(12) . . ?
O3 C3 Cr1 177.23(11) . . ?
O4 C4 Cr1 176.20(12) . . ?
N1 C5 P1 114.31(8) . . ?
N1 C5 H5A 108.7 . . ?
P1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
P1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 N1 C5 113.14(9) . . ?
C7 N1 C6 108.85(8) . . ?
C5 N1 C6 112.57(9) . . ?
N1 C6 P2 114.33(7) . . ?
N1 C6 H6A 108.7 . . ?
P2 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
P2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C16 119.81(10) . . ?
C8 C7 N1 122.39(10) . . ?
C16 C7 N1 117.74(10) . . ?
C7 C8 C9 120.64(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.73(11) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.40(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.71(12) . . ?
C12 C11 C16 118.72(12) . . ?
C10 C11 C16 119.54(11) . . ?
C13 C12 C11 120.74(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.49(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.49(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.63(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 118.85(11) . . ?
C15 C16 C7 122.42(10) . . ?
C11 C16 C7 118.72(11) . . ?
C22 C17 C18 118.41(11) . . ?
C22 C17 P1 122.64(9) . . ?
C18 C17 P1 118.90(9) . . ?
C19 C18 C17 120.72(13) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.13(13) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.84(12) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.33(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.56(12) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 118.96(11) . . ?
C28 C23 P1 123.42(9) . . ?
C24 C23 P1 117.62(9) . . ?
C25 C24 C23 120.72(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.94(13) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.85(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.54(13) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.98(13) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C34 118.90(11) . . ?
C30 C29 P2 119.16(9) . . ?
C34 C29 P2 121.77(9) . . ?
C29 C30 C31 120.60(11) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.01(12) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.71(12) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.60(12) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.18(12) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 118.75(11) . . ?
C40 C35 P2 123.77(9) . . ?
C36 C35 P2 117.35(9) . . ?
C37 C36 C35 120.62(12) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.16(12) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.78(12) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.55(12) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.09(12) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
Cl2 C41 Cl1 111.0(4) . . ?
Cl2 C41 H41A 109.4 . . ?
Cl1 C41 H41A 109.4 . . ?
Cl2 C41 H41B 109.4 . . ?
Cl1 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
Cl2X C41X Cl1X 113.9(9) . . ?
Cl2X C41X H41C 108.8 . . ?
Cl1X C41X H41C 108.8 . . ?
Cl2X C41X H41D 108.8 . . ?
Cl1X C41X H41D 108.8 . . ?
H41C C41X H41D 107.7 . . ?

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
C23 P1 C5 N1 -73.03(9) . . . . ?
C17 P1 C5 N1 -178.66(8) . . . . ?
Cr1 P1 C5 N1 58.29(9) . . . . ?
P1 C5 N1 C7 161.53(8) . . . . ?
P1 C5 N1 C6 -74.53(10) . . . . ?
C7 N1 C6 P2 -156.76(8) . . . . ?
C5 N1 C6 P2 76.96(10) . . . . ?
C35 P2 C6 N1 176.30(8) . . . . ?
C29 P2 C6 N1 70.55(9) . . . . ?
Cr1 P2 C6 N1 -61.67(8) . . . . ?
C5 N1 C7 C8 31.31(15) . . . . ?
C6 N1 C7 C8 -94.64(12) . . . . ?
C5 N1 C7 C16 -151.54(10) . . . . ?
C6 N1 C7 C16 82.50(12) . . . . ?
C16 C7 C8 C9 -0.41(18) . . . . ?
N1 C7 C8 C9 176.68(10) . . . . ?
C7 C8 C9 C10 -2.62(19) . . . . ?
C8 C9 C10 C11 2.21(19) . . . . ?
C9 C10 C11 C12 179.56(15) . . . . ?
C9 C10 C11 C16 1.2(2) . . . . ?
C10 C11 C12 C13 -176.21(18) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 2.3(2) . . . . ?
C14 C15 C16 C7 -178.58(15) . . . . ?
C12 C11 C16 C15 -3.3(2) . . . . ?
C10 C11 C16 C15 175.11(13) . . . . ?
C12 C11 C16 C7 177.47(14) . . . . ?
C10 C11 C16 C7 -4.09(18) . . . . ?
C8 C7 C16 C15 -175.47(12) . . . . ?
N1 C7 C16 C15 7.31(18) . . . . ?
C8 C7 C16 C11 3.70(17) . . . . ?
N1 C7 C16 C11 -173.52(11) . . . . ?
C23 P1 C17 C22 8.39(11) . . . . ?
C5 P1 C17 C22 115.21(10) . . . . ?
Cr1 P1 C17 C22 -120.17(9) . . . . ?
C23 P1 C17 C18 -174.44(10) . . . . ?
C5 P1 C17 C18 -67.63(10) . . . . ?
Cr1 P1 C17 C18 57.00(10) . . . . ?
C22 C17 C18 C19 0.90(19) . . . . ?
P1 C17 C18 C19 -176.38(10) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C18 C19 C20 C21 -1.6(2) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C20 C21 C22 C17 -0.17(19) . . . . ?
C18 C17 C22 C21 -1.00(18) . . . . ?
P1 C17 C22 C21 176.18(10) . . . . ?
C17 P1 C23 C28 105.70(11) . . . . ?
C5 P1 C23 C28 3.36(12) . . . . ?
Cr1 P1 C23 C28 -127.56(10) . . . . ?
C17 P1 C23 C24 -74.56(10) . . . . ?
C5 P1 C23 C24 -176.90(9) . . . . ?
Cr1 P1 C23 C24 52.17(10) . . . . ?
C28 C23 C24 C25 -1.14(18) . . . . ?
P1 C23 C24 C25 179.11(10) . . . . ?
C23 C24 C25 C26 1.0(2) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C26 C27 C28 C23 0.6(2) . . . . ?
C24 C23 C28 C27 0.35(19) . . . . ?
P1 C23 C28 C27 -179.92(11) . . . . ?
C35 P2 C29 C30 159.59(9) . . . . ?
C6 P2 C29 C30 -96.72(9) . . . . ?
Cr1 P2 C29 C30 31.78(10) . . . . ?
C35 P2 C29 C34 -25.13(11) . . . . ?
C6 P2 C29 C34 78.57(10) . . . . ?
Cr1 P2 C29 C34 -152.94(8) . . . . ?
C34 C29 C30 C31 -0.34(17) . . . . ?
P2 C29 C30 C31 175.08(9) . . . . ?
C29 C30 C31 C32 1.03(18) . . . . ?
C30 C31 C32 C33 -0.8(2) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C32 C33 C34 C29 0.9(2) . . . . ?
C30 C29 C34 C33 -0.60(18) . . . . ?
P2 C29 C34 C33 -175.90(10) . . . . ?
C29 P2 C35 C40 120.57(11) . . . . ?
C6 P2 C35 C40 16.66(11) . . . . ?
Cr1 P2 C35 C40 -106.80(10) . . . . ?
C29 P2 C35 C36 -63.61(10) . . . . ?
C6 P2 C35 C36 -167.53(9) . . . . ?
Cr1 P2 C35 C36 69.02(10) . . . . ?
C40 C35 C36 C37 0.53(19) . . . . ?
P2 C35 C36 C37 -175.51(10) . . . . ?
C35 C36 C37 C38 1.3(2) . . . . ?
C36 C37 C38 C39 -2.0(2) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C38 C39 C40 C35 1.0(2) . . . . ?
C36 C35 C40 C39 -1.69(19) . . . . ?
P2 C35 C40 C39 174.08(10) . . . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.056



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
