# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1471337'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H49 Cl3 Cr N2 O1.50 P'
_chemical_formula_weight         807.16

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   11.202(2)
_cell_length_b                   27.791(6)
_cell_length_c                   13.818(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                90.00
_cell_volume                     4300.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20178
_cell_measurement_theta_min      6.08
_cell_measurement_theta_max      54.95

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'rigaku raxis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40929
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9835
_reflns_number_gt                5871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'rapid auto (rigaku 2004)'
_computing_cell_refinement       'rapid auto (rigaku 2004)'
_computing_data_reduction        'rapid auto (rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1887P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9835
_refine_ls_number_parameters     467
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.3211
_refine_ls_wR_factor_gt          0.2419
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.153
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.59437(7) 0.10977(2) 0.71787(5) 0.0352(3) Uani 1 1 d . . .
Cl1 Cl 0.72801(12) 0.17243(4) 0.71403(9) 0.0452(4) Uani 1 1 d . . .
Cl2 Cl 0.43890(11) 0.15794(5) 0.65668(9) 0.0461(4) Uani 1 1 d . . .
Cl3 Cl 0.46754(11) 0.04444(4) 0.73659(8) 0.0409(3) Uani 1 1 d . . .
P1 P 0.75832(11) 0.05454(4) 0.76305(8) 0.0367(3) Uani 1 1 d . . .
O1 O 0.5573(3) 0.12851(12) 0.8600(2) 0.0422(8) Uani 1 1 d . . .
N1 N 0.6505(3) 0.08250(13) 0.5838(3) 0.0359(9) Uani 1 1 d . . .
N2 N 0.6357(4) 0.15354(14) 0.4982(3) 0.0396(9) Uani 1 1 d . . .
H2A H 0.5901 0.1643 0.5445 0.048 Uiso 1 1 calc R . .
C1 C 0.7297(4) 0.01206(17) 0.6668(3) 0.0373(10) Uani 1 1 d . . .
C2 C 0.7526(4) -0.03740(17) 0.6717(3) 0.0418(11) Uani 1 1 d . . .
H2B H 0.7900 -0.0507 0.7280 0.050 Uiso 1 1 calc R . .
C3 C 0.7209(5) -0.06715(18) 0.5944(4) 0.0454(12) Uani 1 1 d . . .
H3A H 0.7377 -0.1006 0.5976 0.055 Uiso 1 1 calc R . .
C4 C 0.6656(4) -0.04829(18) 0.5139(4) 0.0429(11) Uani 1 1 d . . .
H4A H 0.6436 -0.0689 0.4615 0.051 Uiso 1 1 calc R . .
C5 C 0.6412(4) 0.00051(17) 0.5077(3) 0.0380(10) Uani 1 1 d . . .
H5A H 0.6015 0.0131 0.4518 0.046 Uiso 1 1 calc R . .
C6 C 0.6748(4) 0.03113(16) 0.5834(3) 0.0339(10) Uani 1 1 d . . .
C7 C 0.6698(4) 0.10805(15) 0.5037(3) 0.0341(10) Uani 1 1 d . . .
C8 C 0.7274(5) 0.08811(17) 0.4155(3) 0.0425(11) Uani 1 1 d . . .
C9 C 0.8460(5) 0.0734(2) 0.4196(4) 0.0552(14) Uani 1 1 d . . .
H9A H 0.8914 0.0753 0.4783 0.066 Uiso 1 1 calc R . .
C10 C 0.8975(7) 0.0553(3) 0.3339(6) 0.078(2) Uani 1 1 d . . .
H10A H 0.9793 0.0464 0.3344 0.094 Uiso 1 1 calc R . .
C11 C 0.8302(9) 0.0507(3) 0.2506(5) 0.085(2) Uani 1 1 d . . .
H11A H 0.8649 0.0379 0.1940 0.102 Uiso 1 1 calc R . .
C12 C 0.7129(8) 0.0645(2) 0.2489(4) 0.074(2) Uani 1 1 d . . .
H12A H 0.6664 0.0608 0.1911 0.088 Uiso 1 1 calc R . .
C13 C 0.6606(6) 0.0839(2) 0.3308(3) 0.0537(14) Uani 1 1 d . . .
H13A H 0.5797 0.0941 0.3284 0.064 Uiso 1 1 calc R . .
C14 C 0.9097(5) 0.07458(18) 0.7467(4) 0.0444(12) Uani 1 1 d . . .
C15 C 0.9784(5) 0.0593(2) 0.6696(4) 0.0579(14) Uani 1 1 d . . .
H15A H 0.9457 0.0368 0.6245 0.069 Uiso 1 1 calc R . .
C16 C 1.0927(5) 0.0761(3) 0.6574(5) 0.0705(18) Uani 1 1 d . . .
H16A H 1.1381 0.0654 0.6043 0.085 Uiso 1 1 calc R . .
C17 C 1.1412(6) 0.1088(2) 0.7231(6) 0.072(2) Uani 1 1 d . . .
H17A H 1.2199 0.1205 0.7145 0.086 Uiso 1 1 calc R . .
C18 C 1.0766(6) 0.1245(3) 0.8008(6) 0.0698(18) Uani 1 1 d . . .
H18A H 1.1106 0.1466 0.8459 0.084 Uiso 1 1 calc R . .
C19 C 0.9621(5) 0.1077(2) 0.8122(4) 0.0549(14) Uani 1 1 d . . .
H19A H 0.9173 0.1187 0.8655 0.066 Uiso 1 1 calc R . .
C20 C 0.7624(5) 0.02084(18) 0.8764(3) 0.0426(11) Uani 1 1 d . . .
C21 C 0.8631(5) -0.0057(2) 0.9039(4) 0.0542(14) Uani 1 1 d . . .
H21A H 0.9310 -0.0064 0.8639 0.065 Uiso 1 1 calc R . .
C22 C 0.8631(6) -0.0314(2) 0.9913(4) 0.0624(16) Uani 1 1 d . . .
H22A H 0.9305 -0.0503 1.0098 0.075 Uiso 1 1 calc R . .
C23 C 0.7669(6) -0.0292(2) 1.0494(4) 0.0559(15) Uani 1 1 d . . .
H23A H 0.7681 -0.0465 1.1088 0.067 Uiso 1 1 calc R . .
C24 C 0.6682(5) -0.0026(2) 1.0239(4) 0.0509(13) Uani 1 1 d . . .
H24A H 0.6021 -0.0010 1.0658 0.061 Uiso 1 1 calc R . .
C25 C 0.6654(4) 0.02215(18) 0.9366(3) 0.0430(11) Uani 1 1 d . . .
H25A H 0.5964 0.0401 0.9181 0.052 Uiso 1 1 calc R . .
C31 C 0.6669(5) 0.18727(17) 0.4227(3) 0.0424(11) Uani 1 1 d . A .
C32 C 0.5730(5) 0.2035(2) 0.3614(4) 0.0537(14) Uani 1 1 d . . .
C33 C 0.6035(6) 0.2377(2) 0.2911(4) 0.0694(18) Uani 1 1 d . A .
H33A H 0.5427 0.2503 0.2493 0.083 Uiso 1 1 calc R . .
C34 C 0.7184(6) 0.2533(2) 0.2814(5) 0.0672(17) Uani 1 1 d . . .
H34A H 0.7364 0.2758 0.2321 0.081 Uiso 1 1 calc R A .
C35 C 0.8086(6) 0.2366(2) 0.3422(4) 0.0609(16) Uani 1 1 d . A .
H35A H 0.8882 0.2475 0.3341 0.073 Uiso 1 1 calc R . .
C36 C 0.7830(5) 0.20364(18) 0.4163(4) 0.0454(12) Uani 1 1 d . . .
C41 C 0.6363(6) 0.1537(2) 0.9266(4) 0.0627(16) Uani 1 1 d . . .
H41A H 0.6411 0.1882 0.9092 0.075 Uiso 1 1 calc R . .
H41B H 0.7176 0.1398 0.9254 0.075 Uiso 1 1 calc R . .
C42 C 0.5833(6) 0.1478(2) 1.0259(4) 0.0635(16) Uani 1 1 d . . .
H42A H 0.5853 0.1785 1.0619 0.076 Uiso 1 1 calc R . .
H42B H 0.6278 0.1232 1.0640 0.076 Uiso 1 1 calc R . .
C43 C 0.4555(6) 0.1317(2) 1.0059(4) 0.0662(17) Uani 1 1 d . . .
H43A H 0.4430 0.0986 1.0298 0.079 Uiso 1 1 calc R . .
H43B H 0.3987 0.1535 1.0380 0.079 Uiso 1 1 calc R . .
C44 C 0.4386(5) 0.1338(2) 0.8983(4) 0.0501(13) Uani 1 1 d . . .
H44A H 0.3858 0.1075 0.8753 0.060 Uiso 1 1 calc R . .
H44B H 0.4031 0.1650 0.8783 0.060 Uiso 1 1 calc R . .
C321 C 0.4524(13) 0.1822(6) 0.3611(12) 0.050(4) Uiso 0.54(4) 1 d P A 2
H32A H 0.4552 0.1534 0.4044 0.060 Uiso 0.54(4) 1 calc PR A 2
C322 C 0.3674(14) 0.2193(7) 0.4064(13) 0.069(5) Uiso 0.54(4) 1 d P A 2
H32B H 0.3967 0.2277 0.4716 0.103 Uiso 0.54(4) 1 calc PR A 2
H32C H 0.2872 0.2055 0.4103 0.103 Uiso 0.54(4) 1 calc PR A 2
H32D H 0.3644 0.2484 0.3661 0.103 Uiso 0.54(4) 1 calc PR A 2
C323 C 0.4104(16) 0.1651(6) 0.2590(11) 0.063(4) Uiso 0.54(4) 1 d P A 2
H32E H 0.4664 0.1411 0.2350 0.095 Uiso 0.54(4) 1 calc PR A 2
H32F H 0.4076 0.1927 0.2148 0.095 Uiso 0.54(4) 1 calc PR A 2
H32G H 0.3306 0.1509 0.2629 0.095 Uiso 0.54(4) 1 calc PR A 2
C32A C 0.4419(14) 0.1916(7) 0.3793(13) 0.046(4) Uiso 0.46(4) 1 d P A 1
H32H H 0.4393 0.1620 0.4205 0.055 Uiso 0.46(4) 1 calc PR A 1
C32B C 0.3784(15) 0.1798(7) 0.2797(11) 0.050(5) Uiso 0.46(4) 1 d P A 1
H32I H 0.4041 0.1481 0.2573 0.075 Uiso 0.46(4) 1 calc PR A 1
H32J H 0.3997 0.2043 0.2320 0.075 Uiso 0.46(4) 1 calc PR A 1
H32K H 0.2917 0.1798 0.2877 0.075 Uiso 0.46(4) 1 calc PR A 1
C32C C 0.3732(19) 0.2342(10) 0.4350(19) 0.086(6) Uiso 0.46(4) 1 d P A 1
H32L H 0.4184 0.2429 0.4940 0.129 Uiso 0.46(4) 1 calc PR A 1
H32M H 0.2933 0.2232 0.4523 0.129 Uiso 0.46(4) 1 calc PR A 1
H32N H 0.3663 0.2624 0.3926 0.129 Uiso 0.46(4) 1 calc PR A 1
C361 C 0.8852(5) 0.1901(2) 0.4862(4) 0.0574(15) Uani 1 1 d . A .
H36A H 0.8584 0.1619 0.5248 0.069 Uiso 1 1 calc R . .
C362 C 0.9094(7) 0.2315(3) 0.5568(5) 0.085(2) Uani 1 1 d . . .
H36B H 0.8346 0.2410 0.5870 0.128 Uiso 1 1 calc R A .
H36C H 0.9423 0.2590 0.5218 0.128 Uiso 1 1 calc R . .
H36D H 0.9669 0.2210 0.6070 0.128 Uiso 1 1 calc R . .
C363 C 1.0013(6) 0.1755(3) 0.4356(5) 0.078(2) Uani 1 1 d . . .
H36E H 0.9835 0.1504 0.3875 0.118 Uiso 1 1 calc R A .
H36F H 1.0589 0.1631 0.4839 0.118 Uiso 1 1 calc R . .
H36G H 1.0353 0.2036 0.4034 0.118 Uiso 1 1 calc R . .
O2 O 1.0140(12) 0.1563(5) 1.0167(10) 0.120(4) Uiso 0.50 1 d PD . .
C45 C 0.9327(14) 0.1439(6) 1.0811(11) 0.084(4) Uiso 0.50 1 d PD . .
H45A H 0.8523 0.1430 1.0501 0.101 Uiso 0.50 1 calc PR . .
H45B H 0.9509 0.1116 1.1078 0.101 Uiso 0.50 1 calc PR . .
C46 C 0.936(2) 0.1731(9) 1.1437(16) 0.138(8) Uiso 0.50 1 d PD . .
H46A H 0.9227 0.1564 1.2060 0.165 Uiso 0.50 1 calc PR . .
H46B H 0.8686 0.1956 1.1330 0.165 Uiso 0.50 1 calc PR . .
C47 C 1.0511(12) 0.2026(5) 1.1538(10) 0.071(3) Uiso 0.50 1 d PD . .
H47A H 1.0347 0.2376 1.1557 0.085 Uiso 0.50 1 calc PR . .
H47B H 1.0989 0.1932 1.2118 0.085 Uiso 0.50 1 calc PR . .
C48 C 1.1062(13) 0.1892(5) 1.0687(10) 0.074(4) Uiso 0.50 1 d PD . .
H48A H 1.1814 0.1715 1.0828 0.089 Uiso 0.50 1 calc PR . .
H48B H 1.1242 0.2177 1.0287 0.089 Uiso 0.50 1 calc PR . .


_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 O1 2.082(3) . ?
Cr1 N1 2.109(4) . ?
Cr1 Cl1 2.2977(14) . ?
Cr1 Cl3 2.3233(14) . ?
Cr1 Cl2 2.3403(15) . ?
Cr1 P1 2.4637(15) . ?
P1 C1 1.802(5) . ?
P1 C14 1.804(5) . ?
P1 C20 1.825(5) . ?
O1 C41 1.446(6) . ?
O1 C44 1.449(6) . ?
N1 C7 1.337(6) . ?
N1 C6 1.453(6) . ?
N2 C7 1.322(6) . ?
N2 C31 1.450(6) . ?
N2 H2A 0.8800 . ?
C1 C6 1.399(6) . ?
C1 C2 1.400(7) . ?
C2 C3 1.391(7) . ?
C2 H2B 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.498(7) . ?
C8 C13 1.380(7) . ?
C8 C9 1.389(8) . ?
C9 C10 1.420(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(8) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(8) . ?
C14 C19 1.410(7) . ?
C15 C16 1.376(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.383(7) . ?
C20 C21 1.394(7) . ?
C21 C22 1.402(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.360(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(7) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C31 C36 1.383(7) . ?
C31 C32 1.411(7) . ?
C32 C33 1.406(7) . ?
C32 C321 1.474(15) . ?
C32 C32A 1.530(17) . ?
C33 C34 1.367(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.409(7) . ?
C35 H35A 0.9500 . ?
C36 C361 1.529(8) . ?
C41 C42 1.515(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.495(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C321 C322 1.55(2) . ?
C321 C323 1.552(18) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C32A C32B 1.57(2) . ?
C32A C32C 1.62(3) . ?
C32A H32H 1.0000 . ?
C32B H32I 0.9800 . ?
C32B H32J 0.9800 . ?
C32B H32K 0.9800 . ?
C32C H32L 0.9800 . ?
C32C H32M 0.9800 . ?
C32C H32N 0.9800 . ?
C361 C362 1.528(9) . ?
C361 C363 1.544(9) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
O2 C45 1.332(17) . ?
O2 C48 1.544(17) . ?
C45 C46 1.19(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.53(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.391(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
O1 Cr1 N1 170.81(14) . . ?
O1 Cr1 Cl1 88.60(10) . . ?
N1 Cr1 Cl1 92.60(11) . . ?
O1 Cr1 Cl3 87.45(10) . . ?
N1 Cr1 Cl3 90.66(11) . . ?
Cl1 Cr1 Cl3 174.32(5) . . ?
O1 Cr1 Cl2 92.04(10) . . ?
N1 Cr1 Cl2 97.01(11) . . ?
Cl1 Cr1 Cl2 92.20(5) . . ?
Cl3 Cr1 Cl2 92.02(5) . . ?
O1 Cr1 P1 94.57(10) . . ?
N1 Cr1 P1 76.34(11) . . ?
Cl1 Cr1 P1 89.74(5) . . ?
Cl3 Cr1 P1 86.51(5) . . ?
Cl2 Cr1 P1 173.16(5) . . ?
C1 P1 C14 105.2(2) . . ?
C1 P1 C20 107.3(2) . . ?
C14 P1 C20 105.1(2) . . ?
C1 P1 Cr1 95.80(15) . . ?
C14 P1 Cr1 118.26(16) . . ?
C20 P1 Cr1 122.82(17) . . ?
C41 O1 C44 105.8(4) . . ?
C41 O1 Cr1 126.2(3) . . ?
C44 O1 Cr1 125.0(3) . . ?
C7 N1 C6 119.0(4) . . ?
C7 N1 Cr1 126.4(3) . . ?
C6 N1 Cr1 114.6(3) . . ?
C7 N2 C31 125.8(4) . . ?
C7 N2 H2A 117.1 . . ?
C31 N2 H2A 117.1 . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 P1 115.4(3) . . ?
C2 C1 P1 125.3(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2B 119.9 . . ?
C1 C2 H2B 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 N1 123.8(4) . . ?
C1 C6 N1 116.6(4) . . ?
N2 C7 N1 120.3(4) . . ?
N2 C7 C8 115.8(4) . . ?
N1 C7 C8 123.9(4) . . ?
C13 C8 C9 120.7(5) . . ?
C13 C8 C7 119.1(5) . . ?
C9 C8 C7 120.2(5) . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C12 119.5(6) . . ?
C8 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C15 C14 C19 117.5(5) . . ?
C15 C14 P1 122.5(4) . . ?
C19 C14 P1 120.0(4) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 120.8(6) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.2(6) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C14 121.6(6) . . ?
C18 C19 H19A 119.2 . . ?
C14 C19 H19A 119.2 . . ?
C25 C20 C21 119.4(5) . . ?
C25 C20 P1 119.8(4) . . ?
C21 C20 P1 120.7(4) . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C20 C25 C24 120.4(5) . . ?
C20 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C36 C31 C32 123.1(5) . . ?
C36 C31 N2 120.0(4) . . ?
C32 C31 N2 116.8(5) . . ?
C33 C32 C31 116.2(5) . . ?
C33 C32 C321 120.4(7) . . ?
C31 C32 C321 122.9(7) . . ?
C33 C32 C32A 120.4(8) . . ?
C31 C32 C32A 122.6(7) . . ?
C321 C32 C32A 14.4(8) . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C31 C36 C35 117.9(5) . . ?
C31 C36 C361 124.9(4) . . ?
C35 C36 C361 117.2(5) . . ?
O1 C41 C42 106.1(5) . . ?
O1 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 C43 104.7(4) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 105.6(5) . . ?
C44 C43 H43A 110.6 . . ?
C42 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
O1 C44 C43 105.2(5) . . ?
O1 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O1 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C32 C321 C322 107.7(11) . . ?
C32 C321 C323 112.7(10) . . ?
C322 C321 C323 113.3(11) . . ?
C32 C321 H32A 107.7 . . ?
C322 C321 H32A 107.7 . . ?
C323 C321 H32A 107.7 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C32 C32A C32B 108.8(11) . . ?
C32 C32A C32C 112.7(13) . . ?
C32B C32A C32C 111.0(14) . . ?
C32 C32A H32H 108.1 . . ?
C32B C32A H32H 108.1 . . ?
C32C C32A H32H 108.1 . . ?
C36 C361 C362 109.8(5) . . ?
C36 C361 C363 114.0(5) . . ?
C362 C361 C363 110.4(6) . . ?
C36 C361 H36A 107.5 . . ?
C362 C361 H36A 107.5 . . ?
C363 C361 H36A 107.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C45 O2 C48 107.6(13) . . ?
C46 C45 O2 107.5(18) . . ?
C46 C45 H45A 110.2 . . ?
O2 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
O2 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
C45 C46 C47 116.4(19) . . ?
C45 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
C45 C46 H46B 108.2 . . ?
C47 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 C46 99.7(13) . . ?
C48 C47 H47A 111.8 . . ?
C46 C47 H47A 111.8 . . ?
C48 C47 H47B 111.8 . . ?
C46 C47 H47B 111.8 . . ?
H47A C47 H47B 109.6 . . ?
C47 C48 O2 104.3(12) . . ?
C47 C48 H48A 110.9 . . ?
O2 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
O2 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1471338'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H41 N2 P'
_chemical_formula_weight         520.67

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   9.3392(2)
_cell_length_b                   24.0023(5)
_cell_length_c                   13.7823(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.794(2)
_cell_angle_gamma                90.00
_cell_volume                     3012.77(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4356
_cell_measurement_theta_min      3.7080
_cell_measurement_theta_max      27.8560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13575
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5915
_reflns_number_gt                4985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+1.8190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5915
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.64300(5) 0.172089(19) 0.88826(4) 0.02422(13) Uani 1 1 d . . .
N2 N 0.81570(16) 0.16601(6) 0.73101(11) 0.0252(3) Uani 1 1 d . . .
H2A H 0.7722 0.1988 0.7240 0.030 Uiso 1 1 calc R . .
N1 N 0.83446(16) 0.08509(6) 0.63131(11) 0.0236(3) Uani 1 1 d . . .
C18 C 0.90624(19) 0.15638(7) 0.82746(13) 0.0226(4) Uani 1 1 d . . .
C6 C 0.93555(19) 0.05189(7) 0.69811(13) 0.0227(4) Uani 1 1 d . . .
C19 C 0.9325(2) 0.15473(8) 1.00516(14) 0.0273(4) Uani 1 1 d . . .
H19A H 0.8914 0.1583 1.0620 0.033 Uiso 1 1 calc R . .
C24 C 0.61071(19) 0.17595(8) 1.01483(14) 0.0266(4) Uani 1 1 d . . .
C1 C 0.78423(19) 0.13315(8) 0.64691(13) 0.0224(4) Uani 1 1 d . . .
C20 C 1.0559(2) 0.14583(8) 0.84077(14) 0.0266(4) Uani 1 1 d . . .
H20A H 1.0990 0.1437 0.7846 0.032 Uiso 1 1 calc R . .
C30 C 0.6236(2) 0.24598(8) 0.85242(13) 0.0238(4) Uani 1 1 d . . .
C7 C 1.1059(2) 0.06689(9) 0.57975(15) 0.0326(4) Uani 1 1 d . . .
H7A H 1.0128 0.0652 0.5274 0.039 Uiso 1 1 calc R . .
C2 C 0.6723(2) 0.16019(8) 0.56083(13) 0.0276(4) Uani 1 1 d . . .
C8 C 0.89562(19) 0.02473(7) 0.77886(13) 0.0230(4) Uani 1 1 d . . .
C9 C 1.0007(2) -0.00778(8) 0.84108(14) 0.0292(4) Uani 1 1 d . . .
H9A H 0.9774 -0.0250 0.8977 0.035 Uiso 1 1 calc R . .
C21 C 1.0808(2) 0.14275(8) 1.01770(14) 0.0311(4) Uani 1 1 d . . .
H21A H 1.1401 0.1375 1.0826 0.037 Uiso 1 1 calc R . .
C15 C 0.7385(2) 0.02901(7) 0.79216(13) 0.0248(4) Uani 1 1 d . . .
H15A H 0.7066 0.0686 0.7795 0.030 Uiso 1 1 calc R . .
C11 C 1.0720(2) 0.04152(8) 0.67374(14) 0.0269(4) Uani 1 1 d . . .
C22 C 0.84256(19) 0.16161(7) 0.91043(13) 0.0222(4) Uani 1 1 d . . .
C12 C 1.1724(2) 0.00799(9) 0.73825(16) 0.0352(5) Uani 1 1 d . . .
H12A H 1.2660 0.0011 0.7243 0.042 Uiso 1 1 calc R . .
C31 C 0.7400(2) 0.28185(8) 0.85144(14) 0.0283(4) Uani 1 1 d . . .
H31A H 0.8378 0.2683 0.8697 0.034 Uiso 1 1 calc R . .
C32 C 0.4816(2) 0.26720(9) 0.82354(16) 0.0357(5) Uani 1 1 d . . .
H32A H 0.4002 0.2432 0.8220 0.043 Uiso 1 1 calc R . .
C23 C 1.1420(2) 0.13845(8) 0.93518(15) 0.0300(4) Uani 1 1 d . . .
H23A H 1.2436 0.1304 0.9435 0.036 Uiso 1 1 calc R . .
C33 C 0.4571(2) 0.32274(9) 0.79707(17) 0.0415(5) Uani 1 1 d . . .
H33A H 0.3595 0.3366 0.7786 0.050 Uiso 1 1 calc R . .
C13 C 0.7210(2) 0.01380(9) 0.89654(15) 0.0363(5) Uani 1 1 d . . .
H13A H 0.6196 0.0209 0.9017 0.054 Uiso 1 1 calc R . .
H13B H 0.7881 0.0364 0.9458 0.054 Uiso 1 1 calc R . .
H13C H 0.7439 -0.0258 0.9091 0.054 Uiso 1 1 calc R . .
C14 C 0.6378(2) -0.00709(9) 0.71400(15) 0.0337(5) Uani 1 1 d . . .
H14A H 0.6451 0.0049 0.6473 0.051 Uiso 1 1 calc R . .
H14B H 0.5361 -0.0031 0.7210 0.051 Uiso 1 1 calc R . .
H14C H 0.6678 -0.0462 0.7237 0.051 Uiso 1 1 calc R . .
C34 C 0.7149(2) 0.33726(8) 0.82404(16) 0.0358(5) Uani 1 1 d . . .
H34A H 0.7958 0.3612 0.8236 0.043 Uiso 1 1 calc R . .
C10 C 1.1386(2) -0.01543(9) 0.82187(16) 0.0363(5) Uani 1 1 d . . .
H10A H 1.2101 -0.0368 0.8663 0.044 Uiso 1 1 calc R . .
C25 C 0.5550(2) 0.12873(9) 1.05218(17) 0.0388(5) Uani 1 1 d . . .
H25A H 0.5388 0.0957 1.0133 0.047 Uiso 1 1 calc R . .
C26 C 0.6327(3) 0.22362(9) 1.07344(15) 0.0381(5) Uani 1 1 d . . .
H26A H 0.6724 0.2561 1.0498 0.046 Uiso 1 1 calc R . .
C35 C 0.5740(2) 0.35781(9) 0.79749(15) 0.0370(5) Uani 1 1 d . . .
H35A H 0.5575 0.3959 0.7796 0.044 Uiso 1 1 calc R . .
C17 C 1.2209(2) 0.03514(10) 0.53888(17) 0.0433(5) Uani 1 1 d . . .
H17A H 1.1943 -0.0044 0.5324 0.065 Uiso 1 1 calc R . .
H17B H 1.3170 0.0392 0.5845 0.065 Uiso 1 1 calc R . .
H17C H 1.2253 0.0501 0.4735 0.065 Uiso 1 1 calc R . .
C16 C 1.1480(3) 0.12811(9) 0.59315(18) 0.0446(6) Uani 1 1 d . . .
H16A H 1.0683 0.1489 0.6125 0.067 Uiso 1 1 calc R . .
H16B H 1.1648 0.1430 0.5304 0.067 Uiso 1 1 calc R . .
H16C H 1.2379 0.1318 0.6452 0.067 Uiso 1 1 calc R . .
C27 C 0.5229(3) 0.12962(12) 1.14586(19) 0.0528(7) Uani 1 1 d . . .
H27A H 0.4872 0.0969 1.1714 0.063 Uiso 1 1 calc R . .
C28 C 0.5424(3) 0.17737(12) 1.20176(18) 0.0505(7) Uani 1 1 d . . .
H28A H 0.5179 0.1780 1.2651 0.061 Uiso 1 1 calc R . .
C29 C 0.5975(3) 0.22440(11) 1.16609(16) 0.0465(6) Uani 1 1 d . . .
H29A H 0.6114 0.2575 1.2049 0.056 Uiso 1 1 calc R . .
C3 C 0.5362(3) 0.1786(2) 0.5961(2) 0.0986(15) Uani 1 1 d . . .
H3A H 0.5599 0.2113 0.6391 0.148 Uiso 1 1 calc R . .
H3B H 0.5033 0.1482 0.6335 0.148 Uiso 1 1 calc R . .
H3C H 0.4579 0.1880 0.5384 0.148 Uiso 1 1 calc R . .
C4 C 0.6226(4) 0.11826(12) 0.4775(2) 0.0780(10) Uani 1 1 d . . .
H4A H 0.7078 0.1053 0.4532 0.117 Uiso 1 1 calc R . .
H4B H 0.5521 0.1360 0.4230 0.117 Uiso 1 1 calc R . .
H4C H 0.5759 0.0865 0.5027 0.117 Uiso 1 1 calc R . .
C5 C 0.7413(3) 0.20908(14) 0.5201(2) 0.0803(11) Uani 1 1 d . . .
H5A H 0.8256 0.1963 0.4946 0.120 Uiso 1 1 calc R . .
H5B H 0.7742 0.2364 0.5731 0.120 Uiso 1 1 calc R . .
H5C H 0.6690 0.2264 0.4660 0.120 Uiso 1 1 calc R . .


_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 C24 1.8373(19) . ?
P1 C22 1.8378(18) . ?
P1 C30 1.8391(19) . ?
N2 C1 1.379(2) . ?
N2 C18 1.427(2) . ?
N1 C1 1.281(2) . ?
N1 C6 1.410(2) . ?
C18 C20 1.392(2) . ?
C18 C22 1.407(2) . ?
C6 C8 1.409(2) . ?
C6 C11 1.410(2) . ?
C19 C21 1.387(3) . ?
C19 C22 1.397(3) . ?
C24 C26 1.390(3) . ?
C24 C25 1.393(3) . ?
C1 C2 1.540(2) . ?
C20 C23 1.381(3) . ?
C30 C31 1.389(3) . ?
C30 C32 1.394(3) . ?
C7 C16 1.522(3) . ?
C7 C17 1.523(3) . ?
C7 C11 1.526(3) . ?
C2 C5 1.506(3) . ?
C2 C4 1.520(3) . ?
C2 C3 1.523(3) . ?
C8 C9 1.391(3) . ?
C8 C15 1.522(2) . ?
C9 C10 1.383(3) . ?
C21 C23 1.385(3) . ?
C15 C13 1.528(2) . ?
C15 C14 1.532(3) . ?
C11 C12 1.396(3) . ?
C12 C10 1.380(3) . ?
C31 C34 1.388(3) . ?
C32 C33 1.388(3) . ?
C33 C35 1.378(3) . ?
C34 C35 1.377(3) . ?
C25 C27 1.389(3) . ?
C26 C29 1.387(3) . ?
C27 C28 1.371(4) . ?
C28 C29 1.376(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 P1 C22 102.87(8) . . ?
C24 P1 C30 100.33(8) . . ?
C22 P1 C30 102.26(8) . . ?
C1 N2 C18 131.47(15) . . ?
C1 N1 C6 128.05(16) . . ?
C20 C18 C22 120.13(16) . . ?
C20 C18 N2 121.51(16) . . ?
C22 C18 N2 118.21(15) . . ?
C8 C6 N1 121.39(15) . . ?
C8 C6 C11 121.17(16) . . ?
N1 C6 C11 116.99(15) . . ?
C21 C19 C22 121.20(17) . . ?
C26 C24 C25 118.34(18) . . ?
C26 C24 P1 124.00(15) . . ?
C25 C24 P1 117.60(16) . . ?
N1 C1 N2 129.66(16) . . ?
N1 C1 C2 117.48(16) . . ?
N2 C1 C2 112.85(15) . . ?
C23 C20 C18 120.39(17) . . ?
C31 C30 C32 117.88(17) . . ?
C31 C30 P1 124.74(14) . . ?
C32 C30 P1 117.38(14) . . ?
C16 C7 C17 110.12(17) . . ?
C16 C7 C11 112.25(17) . . ?
C17 C7 C11 114.20(17) . . ?
C5 C2 C4 108.6(2) . . ?
C5 C2 C3 110.5(3) . . ?
C4 C2 C3 107.2(2) . . ?
C5 C2 C1 110.01(17) . . ?
C4 C2 C1 110.15(17) . . ?
C3 C2 C1 110.37(16) . . ?
C9 C8 C6 118.18(16) . . ?
C9 C8 C15 122.09(16) . . ?
C6 C8 C15 119.64(15) . . ?
C10 C9 C8 121.09(18) . . ?
C23 C21 C19 119.69(17) . . ?
C8 C15 C13 113.87(16) . . ?
C8 C15 C14 109.59(15) . . ?
C13 C15 C14 110.46(16) . . ?
C12 C11 C6 117.71(17) . . ?
C12 C11 C7 122.30(17) . . ?
C6 C11 C7 119.99(16) . . ?
C19 C22 C18 118.31(16) . . ?
C19 C22 P1 123.32(14) . . ?
C18 C22 P1 118.22(13) . . ?
C10 C12 C11 121.40(18) . . ?
C34 C31 C30 120.77(18) . . ?
C33 C32 C30 121.16(19) . . ?
C20 C23 C21 120.24(17) . . ?
C35 C33 C32 120.08(19) . . ?
C35 C34 C31 120.60(19) . . ?
C12 C10 C9 120.04(18) . . ?
C27 C25 C24 120.4(2) . . ?
C29 C26 C24 120.8(2) . . ?
C34 C35 C33 119.49(19) . . ?
C28 C27 C25 120.4(2) . . ?
C27 C28 C29 119.9(2) . . ?
C28 C29 C26 120.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 1471339'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58.50 H60 Cl2 Cr N2 O P'
_chemical_formula_weight         960.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6985(5)
_cell_length_b                   14.2554(9)
_cell_length_c                   17.7632(11)
_cell_angle_alpha                69.811(6)
_cell_angle_beta                 84.682(4)
_cell_angle_gamma                86.826(5)
_cell_volume                     2530.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6401
_cell_measurement_theta_min      4.1230
_cell_measurement_theta_max      65.8910

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_T_max  0.7244
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16232
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         65.84
_reflns_number_total             8533
_reflns_number_gt                7187
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1113P)²+2.3165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8533
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr -0.22363(5) 0.86660(4) 0.30785(3) 0.01942(17) Uani 1 1 d . . .
Cl1 Cl -0.42846(7) 0.92000(6) 0.28728(5) 0.0245(2) Uani 1 1 d . . .
Cl2 Cl -0.02229(7) 0.79871(6) 0.32312(5) 0.0268(2) Uani 1 1 d . . .
P1 P -0.30583(7) 0.69685(6) 0.38407(5) 0.0208(2) Uani 1 1 d . . .
O1 O -0.1979(2) 0.88522(18) 0.18758(14) 0.0262(5) Uani 1 1 d . . .
N1 N -0.2371(3) 0.8690(2) 0.41856(16) 0.0226(6) Uani 1 1 d . . .
N2 N -0.1770(2) 1.0027(2) 0.31979(17) 0.0222(6) Uani 1 1 d . . .
C1 C -0.2881(3) 0.6992(2) 0.4842(2) 0.0215(7) Uani 1 1 d . . .
C2 C -0.3049(3) 0.6144(2) 0.5533(2) 0.0238(7) Uani 1 1 d . . .
H2A H -0.3347 0.5550 0.5491 0.029 Uiso 1 1 calc R . .
C3 C -0.2786(3) 0.6159(3) 0.6275(2) 0.0264(7) Uani 1 1 d . . .
H3A H -0.2910 0.5583 0.6743 0.032 Uiso 1 1 calc R . .
C4 C -0.2337(3) 0.7029(3) 0.6326(2) 0.0263(7) Uani 1 1 d . . .
H4A H -0.2141 0.7039 0.6834 0.032 Uiso 1 1 calc R . .
C5 C -0.2170(3) 0.7882(3) 0.5655(2) 0.0240(7) Uani 1 1 d . . .
H5A H -0.1847 0.8464 0.5703 0.029 Uiso 1 1 calc R . .
C6 C -0.2477(3) 0.7885(2) 0.4903(2) 0.0216(7) Uani 1 1 d . . .
C7 C -0.2050(3) 0.9650(2) 0.3978(2) 0.0205(7) Uani 1 1 d . . .
C8 C -0.2112(3) 1.0212(2) 0.45497(19) 0.0218(7) Uani 1 1 d . . .
C9 C -0.1121(3) 1.0805(2) 0.4556(2) 0.0238(7) Uani 1 1 d . . .
H9A H -0.0412 1.0884 0.4178 0.029 Uiso 1 1 calc R . .
C10 C -0.1187(4) 1.1281(3) 0.5125(2) 0.0320(8) Uani 1 1 d . . .
H10A H -0.0504 1.1666 0.5148 0.038 Uiso 1 1 calc R . .
C11 C -0.2235(4) 1.1197(3) 0.5655(2) 0.0348(9) Uani 1 1 d . . .
H11A H -0.2271 1.1524 0.6041 0.042 Uiso 1 1 calc R . .
C12 C -0.3236(4) 1.0637(3) 0.5626(2) 0.0348(9) Uani 1 1 d . . .
H12A H -0.3968 1.0600 0.5981 0.042 Uiso 1 1 calc R . .
C13 C -0.3174(3) 1.0134(3) 0.5083(2) 0.0281(7) Uani 1 1 d . . .
H13A H -0.3852 0.9736 0.5073 0.034 Uiso 1 1 calc R . .
C14 C -0.2262(3) 0.5795(2) 0.3839(2) 0.0241(7) Uani 1 1 d . . .
C15 C -0.2819(4) 0.5113(3) 0.3582(2) 0.0304(8) Uani 1 1 d . . .
H15A H -0.3651 0.5237 0.3420 0.037 Uiso 1 1 calc R . .
C16 C -0.2160(4) 0.4246(3) 0.3560(2) 0.0379(9) Uani 1 1 d . . .
H16A H -0.2548 0.3781 0.3386 0.045 Uiso 1 1 calc R . .
C17 C -0.0952(4) 0.4066(3) 0.3790(2) 0.0347(9) Uani 1 1 d . . .
H17A H -0.0501 0.3483 0.3765 0.042 Uiso 1 1 calc R . .
C18 C -0.0394(3) 0.4734(3) 0.4056(2) 0.0312(8) Uani 1 1 d . . .
H18A H 0.0434 0.4604 0.4225 0.037 Uiso 1 1 calc R . .
C19 C -0.1050(3) 0.5597(3) 0.4076(2) 0.0277(7) Uani 1 1 d . . .
H19A H -0.0660 0.6057 0.4255 0.033 Uiso 1 1 calc R . .
C20 C -0.4701(3) 0.6777(2) 0.3764(2) 0.0248(7) Uani 1 1 d . . .
C21 C -0.5612(3) 0.6590(2) 0.4414(2) 0.0261(7) Uani 1 1 d . . .
H21A H -0.5382 0.6538 0.4931 0.031 Uiso 1 1 calc R . .
C22 C -0.6848(3) 0.6481(3) 0.4299(2) 0.0301(8) Uani 1 1 d . . .
H22A H -0.7464 0.6355 0.4741 0.036 Uiso 1 1 calc R . .
C23 C -0.7204(3) 0.6551(3) 0.3557(3) 0.0329(8) Uani 1 1 d . . .
H23A H -0.8058 0.6476 0.3487 0.040 Uiso 1 1 calc R . .
C24 C -0.6307(4) 0.6732(3) 0.2912(2) 0.0339(8) Uani 1 1 d . . .
H24A H -0.6543 0.6773 0.2399 0.041 Uiso 1 1 calc R . .
C25 C -0.5065(3) 0.6852(3) 0.3015(2) 0.0309(8) Uani 1 1 d . . .
H25A H -0.4457 0.6988 0.2568 0.037 Uiso 1 1 calc R . .
C26 C -0.2429(4) 0.9744(3) 0.1256(2) 0.0329(8) Uani 1 1 d . . .
H26A H -0.2262 1.0356 0.1371 0.039 Uiso 1 1 calc R . .
H26B H -0.3342 0.9715 0.1213 0.039 Uiso 1 1 calc R . .
C27 C -0.1681(4) 0.9722(3) 0.0492(2) 0.0376(9) Uani 1 1 d . . .
H27A H -0.2158 1.0048 0.0014 0.045 Uiso 1 1 calc R . .
H27B H -0.0869 1.0057 0.0415 0.045 Uiso 1 1 calc R . .
C28 C -0.1486(4) 0.8614(4) 0.0644(3) 0.0443(10) Uani 1 1 d . . .
H28A H -0.2186 0.8351 0.0454 0.053 Uiso 1 1 calc R . .
H28B H -0.0688 0.8482 0.0363 0.053 Uiso 1 1 calc R . .
C29 C -0.1447(7) 0.8145(4) 0.1531(3) 0.0691(17) Uani 1 1 d . . .
H29A H -0.1934 0.7525 0.1732 0.083 Uiso 1 1 calc R . .
H29B H -0.0569 0.7975 0.1673 0.083 Uiso 1 1 calc R . .
C31 C -0.1565(3) 1.1063(2) 0.2764(2) 0.0229(7) Uani 1 1 d . . .
C32 C -0.2546(3) 1.1787(3) 0.2675(2) 0.0239(7) Uani 1 1 d . . .
C33 C -0.2277(4) 1.2783(3) 0.2231(2) 0.0298(8) Uani 1 1 d . . .
H33A H -0.2931 1.3278 0.2161 0.036 Uiso 1 1 calc R . .
C34 C -0.1087(4) 1.3063(3) 0.1892(2) 0.0342(8) Uani 1 1 d . . .
H34A H -0.0921 1.3746 0.1597 0.041 Uiso 1 1 calc R . .
C35 C -0.0134(4) 1.2349(3) 0.1982(2) 0.0323(8) Uani 1 1 d . . .
H35A H 0.0687 1.2549 0.1748 0.039 Uiso 1 1 calc R . .
C36 C -0.0346(3) 1.1340(3) 0.2407(2) 0.0254(7) Uani 1 1 d . . .
C321 C -0.3888(3) 1.1552(3) 0.3034(2) 0.0295(8) Uani 1 1 d . . .
H32A H -0.3919 1.0822 0.3356 0.035 Uiso 1 1 calc R . .
C322 C -0.4294(4) 1.2136(3) 0.3601(3) 0.0376(9) Uani 1 1 d . . .
H32B H -0.3671 1.2025 0.3997 0.056 Uiso 1 1 calc R . .
H32C H -0.5113 1.1906 0.3881 0.056 Uiso 1 1 calc R . .
H32D H -0.4357 1.2851 0.3289 0.056 Uiso 1 1 calc R . .
C323 C -0.4785(4) 1.1769(3) 0.2373(3) 0.0441(10) Uani 1 1 d . . .
H32E H -0.4540 1.1357 0.2039 0.066 Uiso 1 1 calc R . .
H32F H -0.4750 1.2478 0.2038 0.066 Uiso 1 1 calc R . .
H32G H -0.5642 1.1613 0.2616 0.066 Uiso 1 1 calc R . .
C361 C 0.0710(3) 1.0565(3) 0.2465(2) 0.0258(7) Uani 1 1 d . . .
H36A H 0.0503 0.9968 0.2953 0.031 Uiso 1 1 calc R . .
C362 C 0.0795(4) 1.0233(3) 0.1731(2) 0.0340(8) Uani 1 1 d . . .
H36B H -0.0013 0.9969 0.1691 0.051 Uiso 1 1 calc R . .
H36C H 0.1451 0.9711 0.1788 0.051 Uiso 1 1 calc R . .
H36D H 0.1002 1.0805 0.1245 0.051 Uiso 1 1 calc R . .
C363 C 0.1989(3) 1.0939(3) 0.2551(2) 0.0323(8) Uani 1 1 d . . .
H36E H 0.1931 1.1152 0.3023 0.048 Uiso 1 1 calc R . .
H36F H 0.2230 1.1506 0.2068 0.048 Uiso 1 1 calc R . .
H36G H 0.2622 1.0399 0.2618 0.048 Uiso 1 1 calc R . .
C41 C 0.8135(4) 1.3244(3) -0.0483(3) 0.0389(9) Uani 1 1 d . . .
C42 C 0.8225(4) 1.4202(3) -0.0466(3) 0.0434(10) Uani 1 1 d . . .
H42A H 0.7988 1.4331 0.0018 0.052 Uiso 1 1 calc R . .
C43 C 0.8653(4) 1.4971(3) -0.1145(3) 0.0460(11) Uani 1 1 d . . .
H43A H 0.8691 1.5627 -0.1126 0.055 Uiso 1 1 calc R . .
C44 C 0.9027(4) 1.4797(4) -0.1848(3) 0.0460(10) Uani 1 1 d . . .
H44A H 0.9332 1.5326 -0.2311 0.055 Uiso 1 1 calc R . .
C45 C 0.8956(4) 1.3848(4) -0.1874(3) 0.0450(10) Uani 1 1 d . . .
H45A H 0.9216 1.3718 -0.2355 0.054 Uiso 1 1 calc R . .
C46 C 0.8504(4) 1.3080(3) -0.1193(3) 0.0434(10) Uani 1 1 d . . .
H46A H 0.8449 1.2428 -0.1218 0.052 Uiso 1 1 calc R . .
C47 C 0.7685(5) 1.2398(4) 0.0260(3) 0.0590(13) Uani 1 1 d . . .
H47A H 0.7116 1.2664 0.0607 0.088 Uiso 1 1 calc R . .
H47B H 0.8408 1.2060 0.0553 0.088 Uiso 1 1 calc R . .
H47C H 0.7240 1.1921 0.0103 0.088 Uiso 1 1 calc R . .
C48 C 0.5810(5) 0.5585(3) 0.1069(3) 0.0482(11) Uani 1 1 d . . .
C49 C 0.5570(5) 0.6097(4) 0.0272(3) 0.0559(12) Uani 1 1 d . . .
H49A H 0.4758 0.6086 0.0099 0.067 Uiso 1 1 calc R . .
C50 C 0.6512(6) 0.6622(4) -0.0268(3) 0.0599(13) Uani 1 1 d . . .
H50A H 0.6344 0.6964 -0.0813 0.072 Uiso 1 1 calc R . .
C51 C 0.7687(5) 0.6659(4) -0.0032(3) 0.0560(12) Uani 1 1 d . . .
H51A H 0.8321 0.7037 -0.0406 0.067 Uiso 1 1 calc R . .
C52 C 0.7940(5) 0.6148(4) 0.0748(3) 0.0531(12) Uani 1 1 d . . .
H52A H 0.8760 0.6158 0.0909 0.064 Uiso 1 1 calc R . .
C53 C 0.7012(4) 0.5617(3) 0.1305(3) 0.0426(10) Uani 1 1 d . . .
H53A H 0.7194 0.5275 0.1846 0.051 Uiso 1 1 calc R . .
C54 C 0.4803(5) 0.5004(4) 0.1658(4) 0.0652(14) Uani 1 1 d . . .
H54A H 0.4007 0.5386 0.1574 0.098 Uiso 1 1 calc R . .
H54B H 0.5030 0.4880 0.2207 0.098 Uiso 1 1 calc R . .
H54C H 0.4712 0.4364 0.1580 0.098 Uiso 1 1 calc R . .
C55 C -0.5795(9) 1.0171(8) 0.0928(6) 0.052(2) Uiso 0.50 1 d P . .
C56 C -0.5782(6) 0.9028(5) 0.1126(4) 0.0729(16) Uiso 1 1 d . . .
C57 C -0.5197(10) 0.8724(8) 0.0574(6) 0.054(2) Uiso 0.50 1 d P . .
C58 C -0.5252(8) 0.9571(6) 0.0353(5) 0.0413(19) Uiso 0.50 1 d P . .
C59 C -0.5320(5) 1.0700(4) 0.0207(3) 0.0592(13) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 1.971(3) . ?
Cr1 O1 2.054(2) . ?
Cr1 N2 2.114(3) . ?
Cr1 Cl1 2.2993(9) . ?
Cr1 Cl2 2.3123(9) . ?
Cr1 C7 2.489(3) . ?
Cr1 P1 2.4932(9) . ?
P1 C20 1.818(3) . ?
P1 C1 1.818(3) . ?
P1 C14 1.836(3) . ?
O1 C29 1.419(5) . ?
O1 C26 1.458(4) . ?
N1 C7 1.343(4) . ?
N1 C6 1.390(4) . ?
N2 C7 1.313(4) . ?
N2 C31 1.428(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.380(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5A 0.9500 . ?
C7 C8 1.491(4) . ?
C8 C13 1.394(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.393(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.385(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.400(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.388(5) . ?
C20 C21 1.401(5) . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.520(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.514(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.488(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C36 1.411(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.397(5) . ?
C32 C321 1.522(5) . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35A 0.9500 . ?
C36 C361 1.520(5) . ?
C321 C323 1.523(6) . ?
C321 C322 1.535(6) . ?
C321 H32A 1.0000 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C362 1.527(5) . ?
C361 C363 1.535(5) . ?
C361 H36A 1.0000 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C41 C46 1.381(6) . ?
C41 C42 1.384(6) . ?
C41 C47 1.508(6) . ?
C42 C43 1.381(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.375(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.389(7) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.393(7) . ?
C48 C53 1.396(7) . ?
C48 C54 1.494(7) . ?
C49 C50 1.380(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.371(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.369(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(7) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.312(11) . ?
C55 C56 1.543(12) . ?
C55 C58 1.596(13) . ?
C56 C57 1.300(12) . ?
C56 C58 1.405(11) . ?
C57 C58 1.134(13) . ?
C57 C59 1.423(11) 2_475 ?
C58 C59 1.280(10) 2_475 ?
C58 C58 1.500(17) 2_475 ?
C58 C59 1.537(10) . ?
C59 C58 1.280(10) 2_475 ?
C59 C57 1.423(11) 2_475 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 O1 171.24(11) . . ?
N1 Cr1 N2 64.31(11) . . ?
O1 Cr1 N2 106.99(10) . . ?
N1 Cr1 Cl1 93.42(9) . . ?
O1 Cr1 Cl1 87.70(7) . . ?
N2 Cr1 Cl1 91.85(8) . . ?
N1 Cr1 Cl2 90.78(9) . . ?
O1 Cr1 Cl2 88.89(7) . . ?
N2 Cr1 Cl2 94.41(8) . . ?
Cl1 Cr1 Cl2 173.53(4) . . ?
N1 Cr1 C7 32.50(11) . . ?
O1 Cr1 C7 138.83(10) . . ?
N2 Cr1 C7 31.85(11) . . ?
Cl1 Cr1 C7 92.05(8) . . ?
Cl2 Cr1 C7 94.14(8) . . ?
N1 Cr1 P1 79.23(8) . . ?
O1 Cr1 P1 109.50(7) . . ?
N2 Cr1 P1 143.44(8) . . ?
Cl1 Cr1 P1 87.37(3) . . ?
Cl2 Cr1 P1 88.58(3) . . ?
C7 Cr1 P1 111.61(8) . . ?
C20 P1 C1 108.55(15) . . ?
C20 P1 C14 104.25(15) . . ?
C1 P1 C14 103.89(15) . . ?
C20 P1 Cr1 116.86(11) . . ?
C1 P1 Cr1 96.89(11) . . ?
C14 P1 Cr1 124.48(11) . . ?
C29 O1 C26 110.7(3) . . ?
C29 O1 Cr1 126.9(3) . . ?
C26 O1 Cr1 122.3(2) . . ?
C7 N1 C6 134.9(3) . . ?
C7 N1 Cr1 95.5(2) . . ?
C6 N1 Cr1 128.1(2) . . ?
C7 N2 C31 124.4(3) . . ?
C7 N2 Cr1 90.00(19) . . ?
C31 N2 Cr1 143.7(2) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 P1 122.3(3) . . ?
C6 C1 P1 117.6(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
N1 C6 C5 125.9(3) . . ?
N1 C6 C1 115.4(3) . . ?
C5 C6 C1 118.6(3) . . ?
N2 C7 N1 110.1(3) . . ?
N2 C7 C8 125.7(3) . . ?
N1 C7 C8 124.0(3) . . ?
N2 C7 Cr1 58.15(17) . . ?
N1 C7 Cr1 52.01(16) . . ?
C8 C7 Cr1 172.6(2) . . ?
C13 C8 C9 120.3(3) . . ?
C13 C8 C7 119.0(3) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C8 119.7(3) . . ?
C12 C13 H13A 120.2 . . ?
C8 C13 H13A 120.2 . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 P1 119.0(3) . . ?
C15 C14 P1 122.2(3) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 P1 117.7(3) . . ?
C21 C20 P1 123.3(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.7 . . ?
O1 C26 C27 103.6(3) . . ?
O1 C26 H26A 111.0 . . ?
C27 C26 H26A 111.0 . . ?
O1 C26 H26B 111.0 . . ?
C27 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C28 C27 C26 102.9(3) . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C29 C28 C27 105.1(4) . . ?
C29 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O1 C29 C28 107.0(4) . . ?
O1 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
O1 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C36 C31 C32 120.6(3) . . ?
C36 C31 N2 117.7(3) . . ?
C32 C31 N2 121.7(3) . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C321 117.6(3) . . ?
C31 C32 C321 124.0(3) . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C361 120.4(3) . . ?
C31 C36 C361 121.4(3) . . ?
C32 C321 C323 110.8(3) . . ?
C32 C321 C322 110.9(3) . . ?
C323 C321 C322 110.9(3) . . ?
C32 C321 H32A 108.0 . . ?
C323 C321 H32A 108.0 . . ?
C322 C321 H32A 108.0 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C36 C361 C362 110.2(3) . . ?
C36 C361 C363 113.0(3) . . ?
C362 C361 C363 109.7(3) . . ?
C36 C361 H36A 107.9 . . ?
C362 C361 H36A 107.9 . . ?
C363 C361 H36A 107.9 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36D 109.5 . . ?
H36B C362 H36D 109.5 . . ?
H36C C362 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C46 C41 C42 118.0(4) . . ?
C46 C41 C47 120.9(4) . . ?
C42 C41 C47 121.1(4) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 121.3(4) . . ?
C41 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 118.7(5) . . ?
C49 C48 C54 120.5(5) . . ?
C53 C48 C54 120.8(5) . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C51 C50 C49 121.1(5) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C52 C53 120.6(5) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C52 C53 C48 120.1(4) . . ?
C52 C53 H53A 120.0 . . ?
C48 C53 H53A 120.0 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C55 C56 116.1(8) . . ?
C59 C55 C58 62.9(6) . . ?
C56 C55 C58 53.2(5) . . ?
C57 C56 C58 49.4(6) . . ?
C57 C56 C55 114.5(7) . . ?
C58 C56 C55 65.4(6) . . ?
C58 C57 C56 70.1(8) . . ?
C58 C57 C59 58.8(7) . 2_475 ?
C56 C57 C59 129.0(9) . 2_475 ?
C57 C58 C59 72.0(8) . 2_475 ?
C57 C58 C56 60.5(7) . . ?
C59 C58 C56 132.4(8) 2_475 . ?
C57 C58 C58 138.2(12) . 2_475 ?
C59 C58 C58 66.6(7) 2_475 2_475 ?
C56 C58 C58 160.5(11) . 2_475 ?
C57 C58 C59 170.1(10) . . ?
C59 C58 C59 116.5(6) 2_475 . ?
C56 C58 C59 110.9(7) . . ?
C58 C58 C59 49.9(6) 2_475 . ?
C57 C58 C55 121.7(9) . . ?
C59 C58 C55 165.4(8) 2_475 . ?
C56 C58 C55 61.5(6) . . ?
C58 C58 C55 99.2(9) 2_475 . ?
C59 C58 C55 49.5(5) . . ?
C58 C59 C55 130.9(7) 2_475 . ?
C58 C59 C57 49.2(6) 2_475 2_475 ?
C55 C59 C57 179.8(9) . 2_475 ?
C58 C59 C58 63.5(6) 2_475 . ?
C55 C59 C58 67.6(6) . . ?
C57 C59 C58 112.6(6) 2_475 . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        65.84
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_lr-150909
_database_code_depnum_ccdc_archive 'CCDC 1471340'
_audit_update_record             
;
2016-09-10 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H56 Cl Cr N2 O0 P'
_chemical_formula_weight         791.38

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   33.421(2)
_cell_length_b                   13.0286(8)
_cell_length_c                   23.9827(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.928(6)
_cell_angle_gamma                90.00
_cell_volume                     8765.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      3.4230
_cell_measurement_theta_max      25.2990

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18928
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8600
_reflns_number_gt                5969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²+17.4407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8600
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.06085(3) 0.61952(8) 0.37352(5) 0.0315(2) Uani 1 1 d . . .
Cl1 Cl -0.02827(3) 0.41656(8) 0.29106(4) 0.0318(2) Uani 1 1 d . . .
Cr1 Cr 0.054312(18) 0.42442(5) 0.32305(2) 0.02596(16) Uani 1 1 d . . .
N2 N 0.12241(9) 0.3671(2) 0.37020(13) 0.0263(7) Uani 1 1 d . . .
N1 N 0.09009(10) 0.4135(2) 0.42422(13) 0.0289(7) Uani 1 1 d . . .
C1 C 0.13104(12) 0.3854(3) 0.43053(16) 0.0276(8) Uani 1 1 d . . .
C2 C 0.17977(13) 0.3771(3) 0.49711(17) 0.0365(9) Uani 1 1 d . . .
C3 C 0.18254(18) 0.2760(4) 0.5300(2) 0.0720(17) Uani 1 1 d . . .
H3A H 0.1556 0.2704 0.5353 0.108 Uiso 1 1 calc R . .
H3B H 0.2125 0.2727 0.5736 0.108 Uiso 1 1 calc R . .
H3C H 0.1814 0.2194 0.5022 0.108 Uiso 1 1 calc R . .
C4 C 0.22077(15) 0.3831(6) 0.4863(2) 0.095(2) Uani 1 1 d . . .
H4A H 0.2512 0.3844 0.5294 0.142 Uiso 1 1 calc R . .
H4B H 0.2176 0.4457 0.4615 0.142 Uiso 1 1 calc R . .
H4C H 0.2198 0.3231 0.4610 0.142 Uiso 1 1 calc R . .
C5 C 0.18793(15) 0.4660(4) 0.5435(2) 0.0607(14) Uani 1 1 d . . .
H5A H 0.1665 0.4590 0.5593 0.091 Uiso 1 1 calc R . .
H5B H 0.1814 0.5311 0.5195 0.091 Uiso 1 1 calc R . .
H5C H 0.2211 0.4652 0.5815 0.091 Uiso 1 1 calc R . .
C6 C 0.14746(11) 0.3028(3) 0.35122(16) 0.0274(8) Uani 1 1 d . . .
C7 C 0.14255(12) 0.1953(3) 0.35225(16) 0.0308(8) Uani 1 1 d . . .
C8 C 0.16534(14) 0.1334(3) 0.32975(18) 0.0425(10) Uani 1 1 d . . .
H8A H 0.1631 0.0608 0.3308 0.051 Uiso 1 1 calc R . .
C9 C 0.19098(14) 0.1769(4) 0.30604(19) 0.0460(11) Uani 1 1 d . . .
H9A H 0.2063 0.1341 0.2910 0.055 Uiso 1 1 calc R . .
C10 C 0.19445(14) 0.2812(4) 0.30410(19) 0.0421(10) Uani 1 1 d . . .
H10A H 0.2120 0.3099 0.2873 0.051 Uiso 1 1 calc R . .
C11 C 0.17300(12) 0.3459(3) 0.32608(17) 0.0345(9) Uani 1 1 d . . .
C12 C 0.08141(12) 0.4702(3) 0.46670(16) 0.0305(8) Uani 1 1 d . . .
C13 C 0.08078(14) 0.4261(3) 0.51876(18) 0.0414(10) Uani 1 1 d . . .
H13A H 0.0879 0.3552 0.5282 0.050 Uiso 1 1 calc R . .
C14 C 0.06998(16) 0.4838(4) 0.5568(2) 0.0506(12) Uani 1 1 d . . .
H14A H 0.0702 0.4525 0.5927 0.061 Uiso 1 1 calc R . .
C15 C 0.05890(16) 0.5861(4) 0.5436(2) 0.0548(12) Uani 1 1 d . . .
H15A H 0.0526 0.6262 0.5710 0.066 Uiso 1 1 calc R . .
C16 C 0.05709(15) 0.6297(3) 0.4899(2) 0.0470(11) Uani 1 1 d . . .
H16A H 0.0483 0.6998 0.4795 0.056 Uiso 1 1 calc R . .
C17 C 0.06796(12) 0.5729(3) 0.45053(17) 0.0324(8) Uani 1 1 d . . .
C18 C 0.01690(13) 0.7219(3) 0.34912(18) 0.0352(9) Uani 1 1 d . . .
C19 C -0.02769(15) 0.6954(3) 0.3351(2) 0.0548(12) Uani 1 1 d . . .
H19A H -0.0345 0.6255 0.3379 0.066 Uiso 1 1 calc R . .
C20 C -0.06273(16) 0.7690(4) 0.3171(3) 0.0612(14) Uani 1 1 d . . .
H20A H -0.0930 0.7495 0.3086 0.073 Uiso 1 1 calc R . .
C21 C -0.05375(17) 0.8690(4) 0.3117(2) 0.0597(13) Uani 1 1 d . . .
H21A H -0.0777 0.9196 0.2991 0.072 Uiso 1 1 calc R . .
C22 C -0.01051(18) 0.8956(4) 0.3246(3) 0.0725(16) Uani 1 1 d . . .
H22A H -0.0042 0.9655 0.3208 0.087 Uiso 1 1 calc R . .
C23 C 0.02475(16) 0.8232(4) 0.3432(2) 0.0574(13) Uani 1 1 d . . .
H23A H 0.0549 0.8440 0.3519 0.069 Uiso 1 1 calc R . .
C24 C 0.11566(13) 0.6906(3) 0.39883(19) 0.0353(9) Uani 1 1 d . . .
C25 C 0.14374(14) 0.7390(3) 0.4596(2) 0.0462(11) Uani 1 1 d . . .
H25A H 0.1357 0.7344 0.4920 0.055 Uiso 1 1 calc R . .
C26 C 0.18392(15) 0.7946(4) 0.4735(2) 0.0572(13) Uani 1 1 d . . .
H26A H 0.2035 0.8264 0.5156 0.069 Uiso 1 1 calc R . .
C27 C 0.19506(16) 0.8034(4) 0.4271(3) 0.0620(14) Uani 1 1 d . . .
H27A H 0.2218 0.8432 0.4363 0.074 Uiso 1 1 calc R . .
C28 C 0.16782(17) 0.7552(4) 0.3669(3) 0.0643(14) Uani 1 1 d . . .
H28A H 0.1760 0.7606 0.3347 0.077 Uiso 1 1 calc R . .
C29 C 0.12830(16) 0.6985(4) 0.3530(2) 0.0515(12) Uani 1 1 d . . .
H29A H 0.1097 0.6646 0.3114 0.062 Uiso 1 1 calc R . .
C30 C 0.0929(3) 0.9345(5) 0.5373(4) 0.116(3) Uani 1 1 d . . .
H30A H 0.0813 0.9111 0.4921 0.174 Uiso 1 1 calc R . .
H30B H 0.1262 0.9131 0.5673 0.174 Uiso 1 1 calc R . .
H30C H 0.0909 1.0095 0.5377 0.174 Uiso 1 1 calc R . .
C31 C 0.0639(3) 0.8896(4) 0.5593(3) 0.0811(19) Uani 1 1 d . . .
C32 C 0.0159(3) 0.8756(5) 0.5148(3) 0.086(2) Uani 1 1 d . . .
H32A H 0.0012 0.8951 0.4696 0.103 Uiso 1 1 calc R . .
C33 C -0.0107(3) 0.8320(5) 0.5376(5) 0.117(3) Uani 1 1 d . . .
H33A H -0.0442 0.8250 0.5073 0.141 Uiso 1 1 calc R . .
C34 C 0.0080(4) 0.8003(5) 0.5989(5) 0.108(3) Uani 1 1 d . . .
H34A H -0.0110 0.7682 0.6123 0.130 Uiso 1 1 calc R . .
C35 C 0.0567(4) 0.8152(5) 0.6436(4) 0.098(2) Uani 1 1 d . . .
H35A H 0.0706 0.7949 0.6885 0.117 Uiso 1 1 calc R . .
C36 C 0.0847(3) 0.8572(4) 0.6254(3) 0.0841(19) Uani 1 1 d . . .
H36A H 0.1180 0.8649 0.6566 0.101 Uiso 1 1 calc R . .
C37 C 0.2967(2) 0.7814(6) 0.3556(3) 0.113(3) Uani 1 1 d . . .
H37A H 0.2965 0.8120 0.3928 0.169 Uiso 1 1 calc R . .
H37B H 0.3224 0.8120 0.3529 0.169 Uiso 1 1 calc R . .
H37C H 0.3019 0.7072 0.3626 0.169 Uiso 1 1 calc R . .
C38 C 0.25075(19) 0.8008(5) 0.2936(3) 0.0665(14) Uani 1 1 d . . .
C39 C 0.2262(2) 0.7196(5) 0.2491(3) 0.0656(14) Uani 1 1 d . . .
H39A H 0.2387 0.6519 0.2595 0.079 Uiso 1 1 calc R . .
C40 C 0.1842(2) 0.7395(6) 0.1907(3) 0.0829(19) Uani 1 1 d . . .
H40A H 0.1676 0.6850 0.1604 0.099 Uiso 1 1 calc R . .
C41 C 0.1651(2) 0.8381(7) 0.1746(3) 0.094(2) Uani 1 1 d . . .
H41A H 0.1359 0.8509 0.1337 0.113 Uiso 1 1 calc R . .
C42 C 0.1883(3) 0.9141(6) 0.2174(4) 0.098(2) Uani 1 1 d . . .
H42A H 0.1752 0.9813 0.2070 0.118 Uiso 1 1 calc R . .
C43 C 0.2313(2) 0.8968(5) 0.2767(3) 0.0776(17) Uani 1 1 d . . .
H43A H 0.2474 0.9525 0.3062 0.093 Uiso 1 1 calc R . .
C111 C 0.17760(14) 0.4612(3) 0.3219(2) 0.0433(10) Uani 1 1 d . . .
H11A H 0.1641 0.4951 0.3456 0.052 Uiso 1 1 calc R . .
C112 C 0.14846(14) 0.4977(4) 0.2493(2) 0.0541(12) Uani 1 1 d . . .
H11B H 0.1151 0.4771 0.2286 0.081 Uiso 1 1 calc R . .
H11C H 0.1613 0.4666 0.2250 0.081 Uiso 1 1 calc R . .
H11D H 0.1504 0.5726 0.2479 0.081 Uiso 1 1 calc R . .
C113 C 0.22965(16) 0.4963(4) 0.3552(2) 0.0634(14) Uani 1 1 d . . .
H11E H 0.2483 0.4709 0.4010 0.095 Uiso 1 1 calc R . .
H11F H 0.2309 0.5715 0.3553 0.095 Uiso 1 1 calc R . .
H11G H 0.2429 0.4690 0.3304 0.095 Uiso 1 1 calc R . .
C701 C 0.11038(13) 0.1478(3) 0.37160(19) 0.0375(9) Uani 1 1 d . . .
H70A H 0.1086 0.1967 0.4024 0.045 Uiso 1 1 calc R . .
C702 C 0.06013(14) 0.1366(4) 0.3098(2) 0.0512(12) Uani 1 1 d . . .
H70B H 0.0492 0.2031 0.2874 0.077 Uiso 1 1 calc R . .
H70C H 0.0385 0.1128 0.3229 0.077 Uiso 1 1 calc R . .
H70D H 0.0605 0.0866 0.2796 0.077 Uiso 1 1 calc R . .
C703 C 0.12829(17) 0.0449(3) 0.4076(2) 0.0578(13) Uani 1 1 d . . .
H70E H 0.1613 0.0524 0.4454 0.087 Uiso 1 1 calc R . .
H70F H 0.1269 -0.0067 0.3769 0.087 Uiso 1 1 calc R . .
H70G H 0.1082 0.0232 0.4237 0.087 Uiso 1 1 calc R . .


_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 C18 1.829(4) . ?
P1 C17 1.833(4) . ?
P1 C24 1.836(4) . ?
P1 Cr1 2.7724(12) . ?
Cl1 Cr1 2.3807(10) 2 ?
Cl1 Cr1 2.4321(10) . ?
Cr1 N1 2.045(3) . ?
Cr1 N2 2.054(3) . ?
Cr1 Cl1 2.3807(10) 2 ?
Cr1 C1 2.509(3) . ?
N2 C1 1.334(4) . ?
N2 C6 1.423(4) . ?
N1 C1 1.344(4) . ?
N1 C12 1.411(4) . ?
C1 C2 1.545(5) . ?
C2 C3 1.511(6) . ?
C2 C5 1.526(6) . ?
C2 C4 1.529(6) . ?
C6 C11 1.402(5) . ?
C6 C7 1.412(5) . ?
C7 C8 1.403(5) . ?
C7 C701 1.515(5) . ?
C8 C9 1.382(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.383(5) . ?
C11 C111 1.519(6) . ?
C12 C13 1.385(5) . ?
C12 C17 1.397(5) . ?
C13 C14 1.373(6) . ?
C14 C15 1.374(7) . ?
C15 C16 1.378(6) . ?
C16 C17 1.395(5) . ?
C18 C23 1.368(6) . ?
C18 C19 1.381(5) . ?
C19 C20 1.389(6) . ?
C20 C21 1.358(7) . ?
C21 C22 1.349(7) . ?
C22 C23 1.381(6) . ?
C24 C29 1.379(6) . ?
C24 C25 1.385(5) . ?
C25 C26 1.398(6) . ?
C26 C27 1.357(7) . ?
C27 C28 1.371(7) . ?
C28 C29 1.387(6) . ?
C30 C31 1.455(9) . ?
C31 C32 1.372(9) . ?
C31 C36 1.405(8) . ?
C32 C33 1.396(10) . ?
C33 C34 1.312(10) . ?
C34 C35 1.392(10) . ?
C35 C36 1.346(9) . ?
C37 C38 1.467(8) . ?
C38 C43 1.366(8) . ?
C38 C39 1.406(7) . ?
C39 C40 1.364(8) . ?
C40 C41 1.392(9) . ?
C41 C42 1.330(9) . ?
C42 C43 1.385(8) . ?
C111 C113 1.537(6) . ?
C111 C112 1.537(5) . ?
C701 C702 1.527(5) . ?
C701 C703 1.530(6) . ?

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
C18 P1 C17 101.87(18) . . ?
C18 P1 C24 102.80(18) . . ?
C17 P1 C24 105.93(17) . . ?
C18 P1 Cr1 132.06(12) . . ?
C17 P1 Cr1 94.14(13) . . ?
C24 P1 Cr1 115.75(13) . . ?
Cr1 Cl1 Cr1 90.22(3) 2 . ?
N1 Cr1 N2 64.10(11) . . ?
N1 Cr1 Cl1 166.74(9) . 2 ?
N2 Cr1 Cl1 102.74(8) . 2 ?
N1 Cr1 Cl1 101.69(8) . . ?
N2 Cr1 Cl1 152.42(9) . . ?
Cl1 Cr1 Cl1 89.58(3) 2 . ?
N1 Cr1 C1 32.33(11) . . ?
N2 Cr1 C1 32.07(11) . . ?
Cl1 Cr1 C1 134.68(9) 2 . ?
Cl1 Cr1 C1 131.80(9) . . ?
N1 Cr1 P1 71.91(9) . . ?
N2 Cr1 P1 106.98(8) . . ?
Cl1 Cr1 P1 115.73(4) 2 . ?
Cl1 Cr1 P1 89.02(3) . . ?
C1 Cr1 P1 86.75(9) . . ?
C1 N2 C6 129.3(3) . . ?
C1 N2 Cr1 93.1(2) . . ?
C6 N2 Cr1 135.0(2) . . ?
C1 N1 C12 131.2(3) . . ?
C1 N1 Cr1 93.2(2) . . ?
C12 N1 Cr1 127.1(2) . . ?
N2 C1 N1 108.7(3) . . ?
N2 C1 C2 126.4(3) . . ?
N1 C1 C2 124.9(3) . . ?
N2 C1 Cr1 54.83(16) . . ?
N1 C1 Cr1 54.49(16) . . ?
C2 C1 Cr1 172.2(3) . . ?
C3 C2 C5 110.2(4) . . ?
C3 C2 C4 109.1(4) . . ?
C5 C2 C4 105.3(4) . . ?
C3 C2 C1 109.4(3) . . ?
C5 C2 C1 111.8(3) . . ?
C4 C2 C1 111.1(3) . . ?
C11 C6 C7 120.6(3) . . ?
C11 C6 N2 120.2(3) . . ?
C7 C6 N2 119.0(3) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C701 120.4(3) . . ?
C6 C7 C701 121.3(3) . . ?
C9 C8 C7 120.7(4) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 121.4(4) . . ?
C10 C11 C6 118.9(4) . . ?
C10 C11 C111 119.0(4) . . ?
C6 C11 C111 122.1(3) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 N1 122.9(4) . . ?
C17 C12 N1 117.6(3) . . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C15 120.9(4) . . ?
C14 C15 C16 119.1(4) . . ?
C15 C16 C17 121.2(4) . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 P1 124.5(3) . . ?
C12 C17 P1 116.3(3) . . ?
C23 C18 C19 117.3(4) . . ?
C23 C18 P1 124.8(3) . . ?
C19 C18 P1 118.0(3) . . ?
C18 C19 C20 121.3(4) . . ?
C21 C20 C19 119.9(4) . . ?
C22 C21 C20 119.3(5) . . ?
C21 C22 C23 121.2(5) . . ?
C18 C23 C22 121.0(4) . . ?
C29 C24 C25 118.7(4) . . ?
C29 C24 P1 117.2(3) . . ?
C25 C24 P1 124.1(3) . . ?
C24 C25 C26 120.0(4) . . ?
C27 C26 C25 120.4(4) . . ?
C26 C27 C28 120.2(5) . . ?
C27 C28 C29 119.9(5) . . ?
C24 C29 C28 120.8(4) . . ?
C32 C31 C36 119.3(7) . . ?
C32 C31 C30 119.9(7) . . ?
C36 C31 C30 120.7(8) . . ?
C31 C32 C33 118.3(7) . . ?
C34 C33 C32 123.3(9) . . ?
C33 C34 C35 117.7(8) . . ?
C36 C35 C34 122.3(7) . . ?
C35 C36 C31 118.9(7) . . ?
C43 C38 C39 118.5(5) . . ?
C43 C38 C37 121.7(6) . . ?
C39 C38 C37 119.9(6) . . ?
C40 C39 C38 119.1(6) . . ?
C39 C40 C41 121.4(6) . . ?
C42 C41 C40 119.0(7) . . ?
C41 C42 C43 121.1(7) . . ?
C38 C43 C42 120.9(6) . . ?
C11 C111 C113 112.7(4) . . ?
C11 C111 C112 110.9(4) . . ?
C113 C111 C112 109.7(3) . . ?
C7 C701 C702 109.4(3) . . ?
C7 C701 C703 114.0(3) . . ?
C702 C701 C703 110.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.065
