# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1854765'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H34 Cl3 Cr N O P, 2(C4 H8 O)'
_chemical_formula_sum            'C39 H50 Cl3 Cr N O3 P'
_chemical_formula_weight         770.12
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   20.439(2)
_cell_length_b                   10.5810(10)
_cell_length_c                   18.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.780(8)
_cell_angle_gamma                90
_cell_volume                     3704.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18028
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.066
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4028
_reflns_number_total             6514
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N1 N 0.26334(16) 0.7846(3) 0.57733(18) 0.0179(8) Uani 1 1 d . . . . .
Cr1 Cr 0.22663(3) 0.78430(7) 0.45129(4) 0.0213(2) Uani 1 1 d . . . . .
P1 P 0.13031(6) 0.66250(12) 0.46645(6) 0.0222(3) Uani 1 1 d . . . . .
Cl3 Cl 0.16500(5) 0.96605(11) 0.45185(6) 0.0258(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18390(5) 0.77775(12) 0.31861(6) 0.0314(3) Uani 1 1 d . . . . .
Cl1 Cl 0.29285(5) 0.61034(11) 0.45628(6) 0.0278(3) Uani 1 1 d . . . . .
O1W O 0.30653(18) 0.8924(4) 0.4505(2) 0.0256(8) Uani 1 1 d . . . . .
O1 O 0.29360(17) 0.1199(4) 0.3811(2) 0.0723(15) Uani 1 1 d . . . . .
O2 O 0.40335(15) 0.8089(3) 0.40053(18) 0.0387(9) Uani 1 1 d . . . . .
C1 C 0.3378(2) 0.7765(4) 0.6190(2) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.3676(2) 0.6590(4) 0.6464(2) 0.0232(11) Uani 1 1 d . . . . .
C3 C 0.3250(2) 0.5441(4) 0.6421(3) 0.0270(11) Uani 1 1 d . . . . .
H3 H 0.2791 0.5569 0.5988 0.032 Uiso 1 1 calc R . . . .
C4 C 0.3573(2) 0.4253(4) 0.6242(3) 0.0418(14) Uani 1 1 d . . . . .
H4A H 0.3266 0.3531 0.6222 0.063 Uiso 1 1 calc R . . . .
H4B H 0.3632 0.4344 0.5736 0.063 Uiso 1 1 calc R . . . .
H4C H 0.4030 0.4111 0.6650 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3099(2) 0.5276(5) 0.7171(3) 0.0390(13) Uani 1 1 d . . . . .
H5A H 0.2817 0.4513 0.7133 0.058 Uiso 1 1 calc R . . . .
H5B H 0.3542 0.5195 0.7613 0.058 Uiso 1 1 calc R . . . .
H5C H 0.2842 0.6013 0.7250 0.058 Uiso 1 1 calc R . . . .
C6 C 0.4400(2) 0.6546(4) 0.6818(2) 0.0252(11) Uani 1 1 d . . . . .
H6 H 0.4622 0.5757 0.6991 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4798(2) 0.7607(5) 0.6921(2) 0.0311(12) Uani 1 1 d . . . . .
H7 H 0.5292 0.7553 0.7162 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4484(2) 0.8760(5) 0.6677(2) 0.0283(12) Uani 1 1 d . . . . .
H8 H 0.4765 0.9499 0.6762 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3771(2) 0.8859(4) 0.6313(2) 0.0226(10) Uani 1 1 d . . . . .
C10 C 0.3446(2) 1.0140(4) 0.6108(2) 0.0265(11) Uani 1 1 d . . . . .
H10 H 0.2977 1.0028 0.5688 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3869(2) 1.1037(4) 0.5802(3) 0.0355(13) Uani 1 1 d . . . . .
H11A H 0.3630 1.1855 0.5679 0.053 Uiso 1 1 calc R . . . .
H11B H 0.4334 1.1154 0.6200 0.053 Uiso 1 1 calc R . . . .
H11C H 0.3916 1.0681 0.5329 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3329(2) 1.0705(5) 0.6811(3) 0.0361(13) Uani 1 1 d . . . . .
H12A H 0.3116 1.1543 0.6676 0.054 Uiso 1 1 calc R . . . .
H12B H 0.3017 1.0155 0.6970 0.054 Uiso 1 1 calc R . . . .
H12C H 0.3779 1.0782 0.7242 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2270(2) 0.7984(4) 0.6206(2) 0.0217(10) Uani 1 1 d . . . . .
H13 H 0.2527 0.8018 0.6752 0.026 Uiso 1 1 calc R . . . .
C14 C 0.1512(2) 0.8097(4) 0.5978(2) 0.0203(10) Uani 1 1 d . . . . .
C15 C 0.1287(2) 0.8797(4) 0.6478(2) 0.0255(11) Uani 1 1 d . . . . .
H15 H 0.1621 0.9115 0.6947 0.031 Uiso 1 1 calc R . . . .
C16 C 0.0592(2) 0.9043(5) 0.6312(3) 0.0305(12) Uani 1 1 d . . . . .
H16 H 0.0449 0.9561 0.6652 0.037 Uiso 1 1 calc R . . . .
C17 C 0.0105(2) 0.8542(5) 0.5657(3) 0.0330(12) Uani 1 1 d . . . . .
H17 H -0.0379 0.8711 0.5537 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0322(2) 0.7791(4) 0.5173(2) 0.0271(11) Uani 1 1 d . . . . .
H18 H -0.0019 0.7420 0.4728 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1015(2) 0.7564(4) 0.5315(2) 0.0200(10) Uani 1 1 d . . . . .
C20 C 0.0535(2) 0.6342(5) 0.3814(2) 0.0260(11) Uani 1 1 d . . . . .
C21 C 0.0274(2) 0.7321(5) 0.3289(2) 0.0330(12) Uani 1 1 d . . . . .
H21 H 0.0473 0.8142 0.3396 0.040 Uiso 1 1 calc R . . . .
C22 C -0.0283(2) 0.7078(6) 0.2605(3) 0.0425(15) Uani 1 1 d . . . . .
H22 H -0.0469 0.7739 0.2239 0.051 Uiso 1 1 calc R . . . .
C23 C -0.0567(2) 0.5892(6) 0.2452(3) 0.0457(16) Uani 1 1 d . . . . .
H23 H -0.0935 0.5731 0.1970 0.055 Uiso 1 1 calc R . . . .
C24 C -0.0332(2) 0.4949(6) 0.2977(3) 0.0422(14) Uani 1 1 d . . . . .
H24 H -0.0547 0.4140 0.2873 0.051 Uiso 1 1 calc R . . . .
C25 C 0.0221(2) 0.5165(5) 0.3664(3) 0.0348(13) Uani 1 1 d . . . . .
H25 H 0.0386 0.4504 0.4035 0.042 Uiso 1 1 calc R . . . .
C26 C 0.1470(2) 0.5085(4) 0.5118(2) 0.0226(11) Uani 1 1 d . . . . .
C27 C 0.1746(2) 0.4144(5) 0.4791(3) 0.0292(12) Uani 1 1 d . . . . .
H27 H 0.1882 0.4340 0.4359 0.035 Uiso 1 1 calc R . . . .
C28 C 0.1828(2) 0.2937(5) 0.5077(3) 0.0331(12) Uani 1 1 d . . . . .
H28 H 0.2019 0.2304 0.4844 0.040 Uiso 1 1 calc R . . . .
C29 C 0.1635(2) 0.2644(4) 0.5696(3) 0.0292(12) Uani 1 1 d . . . . .
H29 H 0.1680 0.1801 0.5887 0.035 Uiso 1 1 calc R . . . .
C30 C 0.1378(2) 0.3565(4) 0.6041(3) 0.0293(12) Uani 1 1 d . . . . .
H30 H 0.1257 0.3366 0.6483 0.035 Uiso 1 1 calc R . . . .
C31 C 0.1293(2) 0.4779(4) 0.5756(2) 0.0252(11) Uani 1 1 d . . . . .
H31 H 0.1111 0.5411 0.5999 0.030 Uiso 1 1 calc R . . . .
C32 C 0.3475(3) 0.2023(6) 0.3811(4) 0.066(2) Uani 1 1 d . . . . .
H32A H 0.3680 0.1751 0.3421 0.079 Uiso 1 1 calc R . . . .
H32B H 0.3850 0.2046 0.4332 0.079 Uiso 1 1 calc R . . . .
C33 C 0.3156(3) 0.3219(6) 0.3615(4) 0.078(2) Uani 1 1 d . . . . .
H33A H 0.3412 0.3746 0.3358 0.093 Uiso 1 1 calc R . . . .
H33B H 0.3151 0.3664 0.4088 0.093 Uiso 1 1 calc R . . . .
C34 C 0.2440(3) 0.2970(6) 0.3079(3) 0.0548(17) Uani 1 1 d . . . . .
H34A H 0.2414 0.2969 0.2529 0.066 Uiso 1 1 calc R . . . .
H34B H 0.2109 0.3608 0.3141 0.066 Uiso 1 1 calc R . . . .
C35 C 0.2289(2) 0.1699(5) 0.3320(3) 0.0442(15) Uani 1 1 d . . . . .
H35A H 0.1958 0.1762 0.3604 0.053 Uiso 1 1 calc R . . . .
H35B H 0.2079 0.1151 0.2858 0.053 Uiso 1 1 calc R . . . .
C36 C 0.4580(2) 0.7812(6) 0.4722(3) 0.0468(15) Uani 1 1 d . . . . .
H36A H 0.4397 0.7800 0.5155 0.056 Uiso 1 1 calc R . . . .
H36B H 0.4953 0.8459 0.4837 0.056 Uiso 1 1 calc R . . . .
C37 C 0.4847(4) 0.6601(6) 0.4634(4) 0.085(3) Uani 1 1 d . . . . .
H37A H 0.5353 0.6670 0.4722 0.102 Uiso 1 1 calc R . . . .
H37B H 0.4792 0.6012 0.5027 0.102 Uiso 1 1 calc R . . . .
C38 C 0.4495(3) 0.6132(6) 0.3890(3) 0.076(2) Uani 1 1 d . . . . .
H38A H 0.4286 0.5299 0.3923 0.092 Uiso 1 1 calc R . . . .
H38B H 0.4823 0.6024 0.3607 0.092 Uiso 1 1 calc R . . . .
C39 C 0.3945(2) 0.7037(5) 0.3479(3) 0.0359(13) Uani 1 1 d . . . . .
H39A H 0.3997 0.7314 0.2986 0.043 Uiso 1 1 calc R . . . .
H39B H 0.3476 0.6652 0.3355 0.043 Uiso 1 1 calc R . . . .
H1WA H 0.303(3) 0.960(6) 0.428(3) 0.05(2) Uiso 1 1 d . . . . .
H1WB H 0.328(3) 0.856(6) 0.436(3) 0.06(3) 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
N1 Cr1 2.160(3) . ?
N1 C1 1.442(5) . ?
N1 C13 1.273(5) . ?
Cr1 P1 2.4498(14) . ?
Cr1 Cl3 2.3009(13) . ?
Cr1 Cl2 2.2737(13) . ?
Cr1 Cl1 2.2673(13) . ?
Cr1 O1W 1.998(4) . ?
P1 C19 1.803(4) . ?
P1 C20 1.802(4) . ?
P1 C26 1.806(5) . ?
O1W H1WA 0.81(6) . ?
O1W H1WB 0.70(6) . ?
O1 C32 1.406(6) . ?
O1 C35 1.413(5) . ?
O2 C36 1.420(5) . ?
O2 C39 1.442(5) . ?
C1 C2 1.397(6) . ?
C1 C9 1.382(6) . ?
C2 C3 1.481(6) . ?
C2 C6 1.391(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.510(6) . ?
C3 C5 1.520(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.359(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 C10 1.498(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(6) . ?
C10 C12 1.512(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.459(6) . ?
C14 C15 1.377(6) . ?
C14 C19 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(6) . ?
C20 C21 1.385(6) . ?
C20 C25 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 C31 1.377(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.362(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.410(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.469(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.482(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.425(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.387(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.465(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
C1 N1 Cr1 117.8(3) . . ?
C13 N1 Cr1 127.5(3) . . ?
C13 N1 C1 114.6(3) . . ?
N1 Cr1 P1 82.41(10) . . ?
N1 Cr1 Cl3 88.69(10) . . ?
N1 Cr1 Cl2 177.32(10) . . ?
N1 Cr1 Cl1 88.97(10) . . ?
Cl3 Cr1 P1 88.62(5) . . ?
Cl2 Cr1 P1 94.93(5) . . ?
Cl2 Cr1 Cl3 91.55(5) . . ?
Cl1 Cr1 P1 93.47(5) . . ?
Cl1 Cr1 Cl3 176.63(5) . . ?
Cl1 Cr1 Cl2 90.90(5) . . ?
O1W Cr1 N1 91.83(14) . . ?
O1W Cr1 P1 173.57(12) . . ?
O1W Cr1 Cl3 88.39(15) . . ?
O1W Cr1 Cl2 90.84(11) . . ?
O1W Cr1 Cl1 89.26(15) . . ?
C19 P1 Cr1 104.42(14) . . ?
C19 P1 C26 104.2(2) . . ?
C20 P1 Cr1 118.55(16) . . ?
C20 P1 C19 105.93(19) . . ?
C20 P1 C26 102.3(2) . . ?
C26 P1 Cr1 119.94(14) . . ?
Cr1 O1W H1WA 125(4) . . ?
Cr1 O1W H1WB 109(5) . . ?
H1WA O1W H1WB 104(6) . . ?
C32 O1 C35 108.9(4) . . ?
C36 O2 C39 109.3(4) . . ?
C2 C1 N1 119.1(4) . . ?
C9 C1 N1 118.7(4) . . ?
C9 C1 C2 122.2(4) . . ?
C1 C2 C3 122.6(4) . . ?
C6 C2 C1 116.9(4) . . ?
C6 C2 C3 120.4(4) . . ?
C2 C3 H3 107.4 . . ?
C2 C3 C4 113.6(4) . . ?
C2 C3 C5 110.5(4) . . ?
C4 C3 H3 107.4 . . ?
C4 C3 C5 110.2(4) . . ?
C5 C3 H3 107.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6 119.2 . . ?
C7 C6 C2 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C1 C9 C10 122.4(4) . . ?
C8 C9 C1 118.1(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 113.4(4) . . ?
C9 C10 C12 109.6(4) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 110.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 115.6 . . ?
N1 C13 C14 128.7(4) . . ?
C14 C13 H13 115.6 . . ?
C15 C14 C13 115.1(4) . . ?
C15 C14 C19 119.0(4) . . ?
C19 C14 C13 125.9(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 P1 119.3(3) . . ?
C18 C19 P1 122.0(3) . . ?
C18 C19 C14 118.6(4) . . ?
C21 C20 P1 118.6(4) . . ?
C25 C20 P1 121.5(4) . . ?
C25 C20 C21 119.9(4) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P1 119.3(4) . . ?
C31 C26 P1 122.6(4) . . ?
C31 C26 C27 117.9(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
O1 C32 H32A 110.7 . . ?
O1 C32 H32B 110.7 . . ?
O1 C32 C33 105.4(5) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C32 C33 C34 105.7(5) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C33 C34 C35 103.1(4) . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
O1 C35 C34 106.5(4) . . ?
O1 C35 H35A 110.4 . . ?
O1 C35 H35B 110.4 . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
O2 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
O2 C36 C37 106.7(4) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.3(5) . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C37 C38 C39 107.9(5) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
O2 C39 C38 105.6(4) . . ?
O2 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1854766'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_a                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: The H atoms bonded to the isolated water molecule (O2W) were not added
due to its disorder.
;
# end Validation Reply Form
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H48 Cl3 Cr N O P, 2(C H2 Cl2), O'
_chemical_formula_sum            'C56 H52 Cl7 Cr N O2 P'
_chemical_formula_weight         1102.10
_chemical_melting_point          ?
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'

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

_cell_length_a                   12.196(2)
_cell_length_b                   14.507(2)
_cell_length_c                   17.197(3)
_cell_angle_alpha                109.393(3)
_cell_angle_beta                 99.295(3)
_cell_angle_gamma                102.656(3)
_cell_volume                     2708.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13695
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6210
_reflns_number_total             9428
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C22(H22), C39(H39), C42(H42)
3.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B)
3.c Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
3.e Tetrahedral OH refined with riding coordinates:
 O1W(H1WA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N1 N 0.1836(4) 0.7896(3) 0.1553(3) 0.0149(10) Uani 1 1 d . . . . .
Cr1 Cr 0.18811(8) 0.63654(6) 0.09918(6) 0.0160(2) Uani 1 1 d . . . . .
Cl3 Cl 0.04274(12) 0.58550(10) 0.16054(9) 0.0194(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19905(12) 0.47184(10) 0.04244(9) 0.0211(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32463(12) 0.69278(10) 0.03447(9) 0.0206(3) Uani 1 1 d . . . . .
P1 P 0.34964(13) 0.67372(10) 0.21968(9) 0.0172(3) Uani 1 1 d . . . . .
Cl7 Cl 0.11657(18) 0.84548(15) 0.58679(13) 0.0524(5) Uani 1 1 d . . . . .
Cl6 Cl 0.0013(2) 0.63043(14) 0.53624(14) 0.0559(6) Uani 1 1 d . . . . .
Cl5 Cl 0.8564(2) 0.44865(17) 0.2952(2) 0.0912(10) Uani 1 1 d . . . . .
Cl4 Cl 0.6796(2) 0.2704(3) 0.2728(3) 0.1148(13) Uani 1 1 d . . . . .
O1W O 0.0635(3) 0.6130(3) -0.0041(2) 0.0186(8) Uani 1 1 d . . . . .
H1WA H 0.0001 0.5769 -0.0030 0.028 Uiso 1 1 calc R . . . .
H1WB H 0.070(5) 0.566(5) -0.048(4) 0.028 Uiso 1 1 d R . . . .
O2W O 0.4123(11) 1.3502(10) 0.3724(8) 0.187(5) Uiso 1 1 d . U . . .
C1 C 0.4382(5) 0.8049(4) 0.2509(3) 0.0160(12) Uani 1 1 d . . . . .
C2 C 0.5533(5) 0.8334(4) 0.2933(4) 0.0202(12) Uani 1 1 d . . . . .
H2 H 0.5857 0.7829 0.3028 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6234(5) 0.9328(4) 0.3227(4) 0.0225(13) Uani 1 1 d . . . . .
H3 H 0.7025 0.9504 0.3522 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5773(5) 1.0065(4) 0.3089(4) 0.0214(13) Uani 1 1 d . . . . .
H4 H 0.6248 1.0751 0.3279 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4626(5) 0.9801(4) 0.2677(3) 0.0194(12) Uani 1 1 d . . . . .
H5 H 0.4314 1.0315 0.2590 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3898(5) 0.8802(4) 0.2378(3) 0.0158(12) Uani 1 1 d . . . . .
C7 C 0.4483(5) 0.5966(4) 0.1978(4) 0.0182(12) Uani 1 1 d . . . . .
C8 C 0.5100(5) 0.6012(4) 0.1378(4) 0.0241(13) Uani 1 1 d . . . . .
H8 H 0.5045 0.6486 0.1114 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5793(5) 0.5385(5) 0.1156(4) 0.0280(14) Uani 1 1 d . . . . .
H9 H 0.6225 0.5436 0.0752 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5852(5) 0.4681(5) 0.1526(4) 0.0283(15) Uani 1 1 d . . . . .
H10 H 0.6311 0.4233 0.1364 0.034 Uiso 1 1 calc R . . . .
C11 C 0.5254(5) 0.4625(4) 0.2124(4) 0.0280(14) Uani 1 1 d . . . . .
H11 H 0.5310 0.4150 0.2388 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4563(5) 0.5266(4) 0.2345(4) 0.0257(14) Uani 1 1 d . . . . .
H12 H 0.4141 0.5221 0.2755 0.031 Uiso 1 1 calc R . . . .
C13 C 0.3186(5) 0.6678(4) 0.3185(4) 0.0194(12) Uani 1 1 d . . . . .
C14 C 0.3774(5) 0.7422(5) 0.3979(4) 0.0240(13) Uani 1 1 d . . . . .
H14 H 0.4365 0.8001 0.4025 0.029 Uiso 1 1 calc R . . . .
C15 C 0.3509(6) 0.7330(5) 0.4706(4) 0.0302(15) Uani 1 1 d . . . . .
H15 H 0.3918 0.7845 0.5249 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2656(6) 0.6498(5) 0.4646(4) 0.0349(16) Uani 1 1 d . . . . .
H16 H 0.2472 0.6440 0.5147 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2069(6) 0.5753(5) 0.3865(4) 0.0307(15) Uani 1 1 d . . . . .
H17 H 0.1487 0.5174 0.3827 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2316(5) 0.5834(4) 0.3131(4) 0.0246(13) Uani 1 1 d . . . . .
H18 H 0.1896 0.5319 0.2590 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2696(5) 0.8690(4) 0.1996(3) 0.0162(12) Uani 1 1 d . . . . .
H19 H 0.2520 0.9318 0.2093 0.019 Uiso 1 1 calc R . . . .
C20 C 0.0736(5) 0.8104(4) 0.1345(3) 0.0156(12) Uani 1 1 d . . . . .
C21 C 0.0038(5) 0.8194(4) 0.1923(3) 0.0168(12) Uani 1 1 d . . . . .
C22 C 0.0493(5) 0.8236(4) 0.2818(3) 0.0179(12) Uani 1 1 d . . . . .
H22 H 0.0852 0.7666 0.2751 0.021 Uiso 1 1 calc R . . . .
C23 C 0.1451(5) 0.9221(4) 0.3361(3) 0.0177(12) Uani 1 1 d . . . . .
C24 C 0.2336(5) 0.9217(5) 0.3979(4) 0.0236(13) Uani 1 1 d . . . . .
H24 H 0.2307 0.8611 0.4085 0.028 Uiso 1 1 calc R . . . .
C25 C 0.3259(6) 1.0087(5) 0.4441(4) 0.0320(16) Uani 1 1 d . . . . .
H25 H 0.3868 1.0071 0.4854 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3298(6) 1.0975(5) 0.4306(4) 0.0295(15) Uani 1 1 d . . . . .
H26 H 0.3934 1.1571 0.4624 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2424(5) 1.0998(4) 0.3715(4) 0.0264(14) Uani 1 1 d . . . . .
H27 H 0.2453 1.1613 0.3625 0.032 Uiso 1 1 calc R . . . .
C28 C 0.1501(5) 1.0141(4) 0.3250(4) 0.0226(13) Uani 1 1 d . . . . .
H28 H 0.0891 1.0173 0.2848 0.027 Uiso 1 1 calc R . . . .
C29 C -0.0467(5) 0.8045(4) 0.3255(3) 0.0189(12) Uani 1 1 d . . . . .
C30 C -0.1230(5) 0.7073(4) 0.2974(4) 0.0229(13) Uani 1 1 d . . . . .
H30 H -0.1137 0.6533 0.2516 0.027 Uiso 1 1 calc R . . . .
C31 C -0.2134(5) 0.6877(4) 0.3354(4) 0.0242(13) Uani 1 1 d . . . . .
H31 H -0.2653 0.6206 0.3155 0.029 Uiso 1 1 calc R . . . .
C32 C -0.2278(5) 0.7646(4) 0.4012(4) 0.0226(13) Uani 1 1 d . . . . .
H32 H -0.2893 0.7511 0.4272 0.027 Uiso 1 1 calc R . . . .
C33 C -0.1529(5) 0.8616(4) 0.4296(4) 0.0224(13) Uani 1 1 d . . . . .
H33 H -0.1626 0.9152 0.4753 0.027 Uiso 1 1 calc R . . . .
C34 C -0.0635(5) 0.8814(4) 0.3918(4) 0.0209(13) Uani 1 1 d . . . . .
H34 H -0.0127 0.9488 0.4116 0.025 Uiso 1 1 calc R . . . .
C35 C -0.1047(5) 0.8319(4) 0.1686(3) 0.0170(12) Uani 1 1 d . . . . .
H35 H -0.1530 0.8368 0.2071 0.020 Uiso 1 1 calc R . . . .
C36 C -0.1444(5) 0.8373(4) 0.0909(3) 0.0172(12) Uani 1 1 d . . . . .
C37 C -0.0691(5) 0.8372(4) 0.0391(4) 0.0175(12) Uani 1 1 d . . . . .
H37 H -0.0929 0.8467 -0.0124 0.021 Uiso 1 1 calc R . . . .
C38 C 0.0395(5) 0.8240(4) 0.0587(3) 0.0151(11) Uani 1 1 d . . . . .
C39 C -0.2665(5) 0.8408(4) 0.0590(4) 0.0191(12) Uani 1 1 d . . . . .
H39 H -0.2611 0.8858 0.0257 0.023 Uiso 1 1 calc R . . . .
C40 C -0.3228(5) 0.8844(5) 0.1297(4) 0.0264(14) Uani 1 1 d . . . . .
H40A H -0.4010 0.8844 0.1048 0.040 Uiso 1 1 calc R . . . .
H40B H -0.3281 0.8424 0.1641 0.040 Uiso 1 1 calc R . . . .
H40C H -0.2758 0.9546 0.1659 0.040 Uiso 1 1 calc R . . . .
C41 C -0.3423(5) 0.7337(4) -0.0019(4) 0.0253(14) Uani 1 1 d . . . . .
H41A H -0.3048 0.7066 -0.0471 0.038 Uiso 1 1 calc R . . . .
H41B H -0.3523 0.6886 0.0297 0.038 Uiso 1 1 calc R . . . .
H41C H -0.4185 0.7373 -0.0272 0.038 Uiso 1 1 calc R . . . .
C42 C 0.1250(5) 0.8367(4) 0.0049(3) 0.0163(12) Uani 1 1 d . . . . .
H42 H 0.1665 0.7837 0.0016 0.020 Uiso 1 1 calc R . . . .
C43 C 0.0645(5) 0.8176(4) -0.0868(3) 0.0197(12) Uani 1 1 d . . . . .
C44 C -0.0224(5) 0.7271(4) -0.1363(4) 0.0232(13) Uani 1 1 d . . . . .
H44 H -0.0441 0.6770 -0.1130 0.028 Uiso 1 1 calc R . . . .
C45 C -0.0774(6) 0.7089(5) -0.2184(4) 0.0275(14) Uani 1 1 d . . . . .
H45 H -0.1374 0.6469 -0.2510 0.033 Uiso 1 1 calc R . . . .
C46 C -0.0466(6) 0.7795(5) -0.2537(4) 0.0255(14) Uani 1 1 d . . . . .
H46 H -0.0842 0.7666 -0.3107 0.031 Uiso 1 1 calc R . . . .
C47 C 0.0390(5) 0.8688(4) -0.2058(4) 0.0257(14) Uani 1 1 d . . . . .
H47 H 0.0606 0.9180 -0.2299 0.031 Uiso 1 1 calc R . . . .
C48 C 0.0942(5) 0.8886(4) -0.1233(4) 0.0226(13) Uani 1 1 d . . . . .
H48 H 0.1531 0.9513 -0.0909 0.027 Uiso 1 1 calc R . . . .
C49 C 0.2162(5) 0.9404(4) 0.0494(3) 0.0166(12) Uani 1 1 d . . . . .
C50 C 0.1894(5) 1.0273(4) 0.0986(3) 0.0216(13) Uani 1 1 d . . . . .
H50 H 0.1120 1.0217 0.1035 0.026 Uiso 1 1 calc R . . . .
C51 C 0.2728(5) 1.1199(4) 0.1395(4) 0.0246(14) Uani 1 1 d . . . . .
H51 H 0.2528 1.1782 0.1715 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3861(6) 1.1284(5) 0.1341(4) 0.0281(14) Uani 1 1 d . . . . .
H52 H 0.4445 1.1921 0.1638 0.034 Uiso 1 1 calc R . . . .
C53 C 0.4144(5) 1.0447(5) 0.0858(4) 0.0278(14) Uani 1 1 d . . . . .
H53 H 0.4921 1.0511 0.0814 0.033 Uiso 1 1 calc R . . . .
C54 C 0.3306(5) 0.9513(4) 0.0437(4) 0.0221(13) Uani 1 1 d . . . . .
H54 H 0.3512 0.8940 0.0106 0.027 Uiso 1 1 calc R . . . .
C55 C 0.8033(8) 0.3196(6) 0.2428(7) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.8638 0.2874 0.2558 0.087 Uiso 1 1 calc R . . . .
H55B H 0.7832 0.3027 0.1805 0.087 Uiso 1 1 calc R . . . .
C56 C 0.0275(7) 0.7334(5) 0.5040(4) 0.0410(17) Uani 1 1 d . . . . .
H56A H -0.0474 0.7440 0.4832 0.049 Uiso 1 1 calc R . . . .
H56B H 0.0650 0.7172 0.4562 0.049 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
N1 Cr1 2.124(4) . ?
N1 C19 1.280(7) . ?
N1 C20 1.453(7) . ?
Cr1 Cl3 2.3136(16) . ?
Cr1 Cl2 2.3048(15) . ?
Cr1 Cl1 2.2985(16) . ?
Cr1 P1 2.4370(18) . ?
Cr1 O1W 2.019(4) . ?
P1 C1 1.820(5) . ?
P1 C7 1.816(5) . ?
P1 C13 1.824(6) . ?
Cl7 C56 1.743(7) . ?
Cl6 C56 1.742(7) . ?
Cl5 C55 1.703(8) . ?
Cl4 C55 1.753(9) . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.86(6) . ?
C1 C2 1.374(8) . ?
C1 C6 1.411(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(8) . ?
C6 C19 1.456(8) . ?
C7 C8 1.381(8) . ?
C7 C12 1.373(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(8) . ?
C13 C18 1.399(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.402(7) . ?
C20 C38 1.394(8) . ?
C21 C22 1.525(7) . ?
C21 C35 1.390(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.520(8) . ?
C22 C29 1.514(8) . ?
C23 C24 1.388(8) . ?
C23 C28 1.400(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(8) . ?
C29 C34 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(8) . ?
C36 C37 1.379(8) . ?
C36 C39 1.519(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(8) . ?
C38 C42 1.523(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.517(7) . ?
C39 C41 1.531(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.533(8) . ?
C42 C49 1.521(7) . ?
C43 C44 1.388(8) . ?
C43 C48 1.388(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.405(7) . ?
C49 C54 1.392(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.375(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(8) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 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
C19 N1 Cr1 127.4(4) . . ?
C19 N1 C20 114.7(4) . . ?
C20 N1 Cr1 117.6(3) . . ?
N1 Cr1 Cl3 89.18(12) . . ?
N1 Cr1 Cl2 177.83(14) . . ?
N1 Cr1 Cl1 88.41(12) . . ?
N1 Cr1 P1 88.37(13) . . ?
Cl3 Cr1 P1 96.09(6) . . ?
Cl2 Cr1 Cl3 91.16(6) . . ?
Cl2 Cr1 P1 89.47(6) . . ?
Cl1 Cr1 Cl3 176.08(7) . . ?
Cl1 Cr1 Cl2 91.36(6) . . ?
Cl1 Cr1 P1 86.93(6) . . ?
O1W Cr1 N1 90.19(16) . . ?
O1W Cr1 Cl3 88.42(12) . . ?
O1W Cr1 Cl2 91.96(11) . . ?
O1W Cr1 Cl1 88.49(12) . . ?
O1W Cr1 P1 175.23(12) . . ?
C1 P1 Cr1 108.12(19) . . ?
C1 P1 C13 104.0(3) . . ?
C7 P1 Cr1 115.17(19) . . ?
C7 P1 C1 105.3(3) . . ?
C7 P1 C13 104.0(3) . . ?
C13 P1 Cr1 118.94(19) . . ?
Cr1 O1W H1WA 109.5 . . ?
Cr1 O1W H1WB 110(4) . . ?
H1WA O1W H1WB 94.1 . . ?
C2 C1 P1 119.4(4) . . ?
C2 C1 C6 118.9(5) . . ?
C6 C1 P1 121.6(4) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(5) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C19 128.3(5) . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C19 113.7(5) . . ?
C8 C7 P1 120.0(4) . . ?
C12 C7 P1 121.4(4) . . ?
C12 C7 C8 118.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 123.1(4) . . ?
C14 C13 C18 118.8(5) . . ?
C18 C13 P1 118.1(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(6) . . ?
C17 C18 H18 120.1 . . ?
N1 C19 C6 131.5(5) . . ?
N1 C19 H19 114.3 . . ?
C6 C19 H19 114.3 . . ?
C21 C20 N1 119.5(5) . . ?
C38 C20 N1 120.1(5) . . ?
C38 C20 C21 120.4(5) . . ?
C20 C21 C22 120.9(5) . . ?
C35 C21 C20 118.5(5) . . ?
C35 C21 C22 120.4(5) . . ?
C21 C22 H22 106.6 . . ?
C23 C22 C21 111.8(4) . . ?
C23 C22 H22 106.6 . . ?
C29 C22 C21 112.7(5) . . ?
C29 C22 H22 106.6 . . ?
C29 C22 C23 112.0(4) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 C28 117.9(5) . . ?
C28 C23 C22 122.5(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(6) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C22 119.4(5) . . ?
C30 C29 C34 118.1(5) . . ?
C34 C29 C22 122.5(5) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.1(5) . . ?
C33 C34 H34 119.5 . . ?
C21 C35 H35 119.0 . . ?
C36 C35 C21 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C39 123.7(5) . . ?
C37 C36 C35 117.6(5) . . ?
C37 C36 C39 118.7(5) . . ?
C36 C37 H37 118.5 . . ?
C36 C37 C38 123.0(5) . . ?
C38 C37 H37 118.5 . . ?
C20 C38 C42 120.5(5) . . ?
C37 C38 C20 118.0(5) . . ?
C37 C38 C42 121.0(5) . . ?
C36 C39 H39 107.6 . . ?
C36 C39 C41 109.5(4) . . ?
C40 C39 C36 113.8(5) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 110.5(5) . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.0 . . ?
C38 C42 C43 112.6(5) . . ?
C43 C42 H42 107.0 . . ?
C49 C42 C38 110.0(4) . . ?
C49 C42 H42 107.0 . . ?
C49 C42 C43 112.8(4) . . ?
C44 C43 C42 120.4(5) . . ?
C48 C43 C42 121.9(5) . . ?
C48 C43 C44 117.8(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(6) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(5) . . ?
C48 C47 H47 119.4 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.5(6) . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C42 121.8(5) . . ?
C54 C49 C42 120.4(5) . . ?
C54 C49 C50 117.8(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(6) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(6) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.6(5) . . ?
C53 C54 H54 119.7 . . ?
Cl5 C55 Cl4 111.0(5) . . ?
Cl5 C55 H55A 109.4 . . ?
Cl5 C55 H55B 109.4 . . ?
Cl4 C55 H55A 109.4 . . ?
Cl4 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
Cl7 C56 H56A 109.2 . . ?
Cl7 C56 H56B 109.2 . . ?
Cl6 C56 Cl7 112.0(4) . . ?
Cl6 C56 H56A 109.2 . . ?
Cl6 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
