# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_17164z
_audit_block_doi                 10.5517/ccdc.csd.cc1z7c1m
_database_code_depnum_ccdc_archive 'CCDC 1824320'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT00703A 2018
loop_
_audit_author_name
_audit_author_address
'Victor G. Young, Jr.' 'Department of Chemistry, University of Minnesota'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            17164z
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C50 H45 B Cr O3 P3, C36 H30 N P2, 0.5(C5 H12), 0.54(C4 H10 O), 0.46(C4 H8 O)'
;
_chemical_formula_sum            'C92.50 H90.08 B Cr N O4 P5'
_chemical_formula_weight         1497.39

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.241(3)
_cell_length_b                   13.693(3)
_cell_length_c                   21.408(4)
_cell_angle_alpha                92.848(8)
_cell_angle_beta                 96.030(7)
_cell_angle_gamma                92.184(8)
_cell_volume                     3851.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2895
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.44

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   0.5579
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester College'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker AVENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75317
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15712
_reflns_number_gt                12257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+6.0819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15712
_refine_ls_number_parameters     995
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.81867(3) 0.31053(3) 0.27392(2) 0.02165(11) Uani 1 1 d . . . . .
P1 P 0.96153(5) 0.21125(5) 0.26010(3) 0.02072(15) Uani 1 1 d . . . . .
P2 P 0.77934(5) 0.28050(5) 0.16317(3) 0.01915(15) Uani 1 1 d . . . . .
P3 P 0.72322(5) 0.16182(5) 0.28332(3) 0.02057(15) Uani 1 1 d . . . . .
O1 O 0.93863(16) 0.50048(15) 0.27886(11) 0.0369(5) Uani 1 1 d . . . . .
O2 O 0.65144(17) 0.44738(17) 0.28460(13) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.8478(2) 0.3476(2) 0.41284(12) 0.0620(8) Uani 1 1 d . . . . .
C1 C 0.8946(2) 0.4246(2) 0.27339(13) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.7130(2) 0.3903(2) 0.27884(14) 0.0306(7) Uani 1 1 d . . . . .
C3 C 0.8391(2) 0.3286(2) 0.35923(15) 0.0356(7) Uani 1 1 d . . . . .
C4 C 0.82690(19) -0.02454(19) 0.13644(12) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.90641(19) -0.04107(19) 0.09901(12) 0.0216(5) Uani 1 1 d . . . . .
H5 H 0.9610 0.0065 0.1014 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9090(2) -0.1231(2) 0.05887(13) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.8296(2) -0.1931(2) 0.05523(13) 0.0238(6) Uani 1 1 d . . . . .
H7 H 0.8299 -0.2491 0.0273 0.029 Uiso 1 1 calc R U . . .
C8 C 0.7503(2) -0.1822(2) 0.09173(13) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.75042(19) -0.09799(19) 0.13083(13) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.6950 -0.0901 0.1552 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9965(2) -0.1393(2) 0.02065(15) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.9704 -0.1560 -0.0233 0.052 Uiso 1 1 calc R U . . .
H10B H 1.0361 -0.1930 0.0373 0.052 Uiso 1 1 calc R U . . .
H10C H 1.0401 -0.0794 0.0230 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6671(2) -0.2603(2) 0.09213(14) 0.0295(6) Uani 1 1 d . . . . .
H11A H 0.6020 -0.2295 0.0949 0.044 Uiso 1 1 calc R U . . .
H11B H 0.6819 -0.3003 0.1284 0.044 Uiso 1 1 calc R U . . .
H11C H 0.6632 -0.3019 0.0533 0.044 Uiso 1 1 calc R U . . .
C12 C 0.92696(19) 0.08574(19) 0.23234(12) 0.0211(5) Uani 1 1 d . . . . .
H12A H 0.9848 0.0575 0.2130 0.025 Uiso 1 1 calc R U . . .
H12B H 0.9142 0.0470 0.2688 0.025 Uiso 1 1 calc R U . . .
C13 C 0.82688(19) 0.16729(19) 0.13201(12) 0.0196(5) Uani 1 1 d . . . . .
H13A H 0.7855 0.1469 0.0919 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8977 0.1799 0.1226 0.024 Uiso 1 1 calc R U . . .
C14 C 0.71997(19) 0.07561(19) 0.21588(12) 0.0207(5) Uani 1 1 d . . . . .
H14A H 0.7067 0.0089 0.2298 0.025 Uiso 1 1 calc R U . . .
H14B H 0.6623 0.0904 0.1850 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0557(2) 0.2055(2) 0.32905(13) 0.0260(6) Uani 1 1 d . . . . .
C16 C 1.0968(2) 0.1189(2) 0.34839(14) 0.0314(7) Uani 1 1 d . . . . .
H16 H 1.0759 0.0590 0.3256 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1682(2) 0.1193(3) 0.40073(15) 0.0377(8) Uani 1 1 d . . . . .
H17 H 1.1951 0.0595 0.4140 0.045 Uiso 1 1 calc R U . . .
C18 C 1.2001(2) 0.2058(3) 0.43349(15) 0.0400(8) Uani 1 1 d . . . . .
H18 H 1.2496 0.2059 0.4690 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1604(2) 0.2920(3) 0.41468(15) 0.0398(8) Uani 1 1 d . . . . .
H19 H 1.1825 0.3519 0.4371 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0881(2) 0.2918(2) 0.36302(14) 0.0328(7) Uani 1 1 d . . . . .
H20 H 1.0603 0.3518 0.3507 0.039 Uiso 1 1 calc R U . . .
C21 C 1.05233(19) 0.2501(2) 0.20493(12) 0.0222(6) Uani 1 1 d . . . . .
C22 C 1.1279(2) 0.1890(2) 0.18857(14) 0.0286(6) Uani 1 1 d . . . . .
H22 H 1.1329 0.1267 0.2060 0.034 Uiso 1 1 calc R U . . .
C23 C 1.1959(2) 0.2172(2) 0.14746(15) 0.0321(7) Uani 1 1 d . . . . .
H23 H 1.2464 0.1740 0.1364 0.038 Uiso 1 1 calc R U . . .
C24 C 1.1908(2) 0.3080(2) 0.12234(14) 0.0293(6) Uani 1 1 d . . . . .
H24 H 1.2376 0.3273 0.0941 0.035 Uiso 1 1 calc R U . . .
C25 C 1.1176(2) 0.3703(2) 0.13848(13) 0.0274(6) Uani 1 1 d . . . . .
H25 H 1.1138 0.4330 0.1215 0.033 Uiso 1 1 calc R U . . .
C26 C 1.04897(19) 0.3414(2) 0.17970(13) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.9989 0.3850 0.1908 0.029 Uiso 1 1 calc R U . . .
C27 C 0.82028(19) 0.3769(2) 0.11340(13) 0.0228(6) Uani 1 1 d . . . . .
C28 C 0.8615(2) 0.3561(2) 0.05734(13) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.8704 0.2899 0.0442 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8898(2) 0.4307(2) 0.02024(15) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.9171 0.4154 -0.0182 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8785(2) 0.5268(2) 0.03910(15) 0.0333(7) Uani 1 1 d . . . . .
H30 H 0.8983 0.5780 0.0139 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8381(2) 0.5486(2) 0.09510(15) 0.0305(7) Uani 1 1 d . . . . .
H31 H 0.8306 0.6149 0.1084 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8086(2) 0.4744(2) 0.13155(14) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.7801 0.4902 0.1695 0.030 Uiso 1 1 calc R U . . .
C33 C 0.64512(19) 0.27033(19) 0.12884(13) 0.0206(5) Uani 1 1 d . . . . .
C34 C 0.6230(2) 0.2468(2) 0.06493(13) 0.0239(6) Uani 1 1 d . . . . .
H34 H 0.6772 0.2379 0.0397 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5244(2) 0.2362(2) 0.03724(14) 0.0263(6) Uani 1 1 d . . . . .
H35 H 0.5110 0.2197 -0.0065 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4448(2) 0.2498(2) 0.07354(14) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.3764 0.2417 0.0549 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4652(2) 0.2748(2) 0.13648(14) 0.0253(6) Uani 1 1 d . . . . .
H37 H 0.4108 0.2850 0.1614 0.030 Uiso 1 1 calc R U . . .
C38 C 0.56482(19) 0.28529(19) 0.16401(13) 0.0216(5) Uani 1 1 d . . . . .
H38 H 0.5781 0.3030 0.2077 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5899(2) 0.17207(19) 0.29861(13) 0.0231(6) Uani 1 1 d . . . . .
C40 C 0.5098(2) 0.1206(2) 0.26283(14) 0.0282(6) Uani 1 1 d . . . . .
H40 H 0.5235 0.0763 0.2295 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4099(2) 0.1330(2) 0.27499(16) 0.0348(7) Uani 1 1 d . . . . .
H41 H 0.3560 0.0980 0.2495 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3889(2) 0.1952(2) 0.32340(17) 0.0395(8) Uani 1 1 d . . . . .
H42 H 0.3206 0.2034 0.3318 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4677(3) 0.2459(2) 0.36004(16) 0.0392(8) Uani 1 1 d . . . . .
H43 H 0.4533 0.2885 0.3941 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5673(2) 0.2354(2) 0.34779(14) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.6206 0.2715 0.3730 0.035 Uiso 1 1 calc R U . . .
C45 C 0.7626(2) 0.0828(2) 0.34832(13) 0.0250(6) Uani 1 1 d . . . . .
C46 C 0.7054(2) -0.0019(2) 0.35622(14) 0.0295(6) Uani 1 1 d . . . . .
H46 H 0.6429 -0.0154 0.3306 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7379(2) -0.0666(2) 0.40061(14) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.6978 -0.1242 0.4056 0.041 Uiso 1 1 calc R U . . .
B1 B 0.8248(2) 0.0760(2) 0.18021(14) 0.0196(6) Uani 1 1 d . . . . .
P4 P 0.34805(5) 0.76764(5) 0.17629(3) 0.02045(15) Uani 1 1 d . . . . .
P5 P 0.44572(5) 0.73827(5) 0.30237(3) 0.02404(16) Uani 1 1 d . . . . .
N1 N 0.41816(17) 0.79338(16) 0.23976(11) 0.0242(5) Uani 1 1 d . . . . .
C51 C 0.3873(2) 0.66264(19) 0.13316(13) 0.0234(6) Uani 1 1 d . . . . .
C50 C 0.8514(2) 0.1018(3) 0.38727(14) 0.0354(7) Uani 1 1 d . . . . .
H50 H 0.8905 0.1605 0.3838 0.042 Uiso 1 1 calc R U . . .
C49 C 0.8843(3) 0.0365(3) 0.43137(16) 0.0496(10) Uani 1 1 d . . . . .
H49 H 0.9462 0.0503 0.4575 0.060 Uiso 1 1 calc R U . . .
C48 C 0.8284(3) -0.0476(3) 0.43761(15) 0.0422(8) Uani 1 1 d . . . . .
H48 H 0.8521 -0.0929 0.4674 0.051 Uiso 1 1 calc R U . . .
C52 C 0.3325(2) 0.6290(2) 0.07668(14) 0.0299(6) Uani 1 1 d . . . . .
H52 H 0.2736 0.6613 0.0610 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3637(2) 0.5485(2) 0.04336(15) 0.0352(7) Uani 1 1 d . . . . .
H53 H 0.3267 0.5260 0.0045 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4483(2) 0.5011(2) 0.06649(15) 0.0330(7) Uani 1 1 d . . . . .
H54 H 0.4686 0.4448 0.0441 0.040 Uiso 1 1 calc R U . . .
C55 C 0.5034(2) 0.5345(2) 0.12152(15) 0.0322(7) Uani 1 1 d . . . . .
H55 H 0.5623 0.5019 0.1369 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4736(2) 0.6152(2) 0.15460(14) 0.0277(6) Uani 1 1 d . . . . .
H56 H 0.5127 0.6387 0.1925 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3585(2) 0.86821(19) 0.12655(12) 0.0217(5) Uani 1 1 d . . . . .
C58 C 0.4478(2) 0.9255(2) 0.13138(13) 0.0250(6) Uani 1 1 d . . . . .
H58 H 0.5006 0.9159 0.1638 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4598(2) 0.9967(2) 0.08890(14) 0.0315(7) Uani 1 1 d . . . . .
H59 H 0.5213 1.0356 0.0919 0.038 Uiso 1 1 calc R U . . .
C60 C 0.3831(2) 1.0117(2) 0.04219(14) 0.0303(6) Uani 1 1 d . . . . .
H60 H 0.3920 1.0605 0.0130 0.036 Uiso 1 1 calc R U . . .
C61 C 0.2936(2) 0.9562(2) 0.03771(14) 0.0293(6) Uani 1 1 d . . . . .
H61 H 0.2405 0.9674 0.0058 0.035 Uiso 1 1 calc R U . . .
C62 C 0.2810(2) 0.8844(2) 0.07959(14) 0.0285(6) Uani 1 1 d . . . . .
H62 H 0.2192 0.8459 0.0763 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2153(2) 0.7495(2) 0.18442(13) 0.0239(6) Uani 1 1 d . . . . .
C64 C 0.1602(2) 0.8295(2) 0.20053(16) 0.0377(7) Uani 1 1 d . . . . .
H64 H 0.1925 0.8930 0.2062 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0584(3) 0.8168(3) 0.20825(19) 0.0473(9) Uani 1 1 d . . . . .
H65 H 0.0203 0.8717 0.2183 0.057 Uiso 1 1 calc R U . . .
C66 C 0.0121(2) 0.7251(3) 0.20142(17) 0.0438(8) Uani 1 1 d . . . . .
H66 H -0.0577 0.7166 0.2074 0.053 Uiso 1 1 calc R U . . .
C67 C 0.0658(2) 0.6456(3) 0.18602(16) 0.0399(8) Uani 1 1 d . . . . .
H67 H 0.0331 0.5823 0.1813 0.048 Uiso 1 1 calc R U . . .
C68 C 0.1674(2) 0.6569(2) 0.17733(14) 0.0305(7) Uani 1 1 d . . . . .
H68 H 0.2045 0.6016 0.1665 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4168(2) 0.8124(2) 0.36870(14) 0.0303(6) Uani 1 1 d . . . . .
C70 C 0.4158(2) 0.9127(2) 0.36452(15) 0.0317(7) Uani 1 1 d . . . . .
H70 H 0.4257 0.9412 0.3259 0.038 Uiso 1 1 calc R U . . .
C71 C 0.4003(3) 0.9715(2) 0.41669(17) 0.0424(8) Uani 1 1 d . . . . .
H71 H 0.4001 1.0405 0.4141 0.051 Uiso 1 1 calc R U . . .
C72 C 0.3851(3) 0.9306(3) 0.47217(17) 0.0502(10) Uani 1 1 d . . . . .
H72 H 0.3748 0.9714 0.5080 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3846(4) 0.8314(3) 0.47634(17) 0.0658(13) Uani 1 1 d . . . . .
H73 H 0.3730 0.8034 0.5148 0.079 Uiso 1 1 calc R U . . .
C74 C 0.4009(4) 0.7717(3) 0.42488(16) 0.0570(11) Uani 1 1 d . . . . .
H74 H 0.4011 0.7027 0.4280 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3820(2) 0.6209(2) 0.30499(13) 0.0246(6) Uani 1 1 d . . . . .
C76 C 0.2793(2) 0.6164(2) 0.31411(15) 0.0346(7) Uani 1 1 d . . . . .
H76 H 0.2463 0.6744 0.3247 0.042 Uiso 1 1 calc R U . . .
C77 C 0.2257(2) 0.5273(3) 0.30767(17) 0.0411(8) Uani 1 1 d . . . . .
H77 H 0.1557 0.5241 0.3139 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2731(3) 0.4434(2) 0.29223(15) 0.0379(8) Uani 1 1 d . . . . .
H78 H 0.2356 0.3825 0.2877 0.045 Uiso 1 1 calc R U . . .
C79 C 0.3743(2) 0.4470(2) 0.28338(14) 0.0341(7) Uani 1 1 d . . . . .
H79 H 0.4065 0.3885 0.2727 0.041 Uiso 1 1 calc R U . . .
C80 C 0.4296(2) 0.5355(2) 0.28991(14) 0.0283(6) Uani 1 1 d . . . . .
H80 H 0.4998 0.5378 0.2841 0.034 Uiso 1 1 calc R U . . .
C81 C 0.5806(2) 0.7227(2) 0.31167(14) 0.0287(6) Uani 1 1 d . . . . .
C82 C 0.6406(2) 0.7653(2) 0.27022(15) 0.0320(7) Uani 1 1 d . . . . .
H82 H 0.6102 0.8029 0.2378 0.038 Uiso 1 1 calc R U . . .
C83 C 0.7448(2) 0.7532(2) 0.27579(16) 0.0398(8) Uani 1 1 d . . . . .
H83 H 0.7858 0.7831 0.2476 0.048 Uiso 1 1 calc R U . . .
C84 C 0.7880(3) 0.6978(3) 0.32245(18) 0.0457(9) Uani 1 1 d . . . . .
H84 H 0.8590 0.6880 0.3259 0.055 Uiso 1 1 calc R U . . .
C85 C 0.7291(3) 0.6565(3) 0.36405(19) 0.0485(9) Uani 1 1 d . . . . .
H85 H 0.7599 0.6188 0.3963 0.058 Uiso 1 1 calc R U . . .
C86 C 0.6254(3) 0.6692(2) 0.35958(17) 0.0406(8) Uani 1 1 d . . . . .
H86 H 0.5854 0.6414 0.3890 0.049 Uiso 1 1 calc R U . . .
C87 C 0.6844(8) 0.456(2) 0.4834(14) 0.102(6) Uani 0.5 1 d D . P A -1
H87A H 0.7543 0.4816 0.4952 0.153 Uiso 0.5 1 d R U P A -1
H87B H 0.6676 0.4588 0.4378 0.153 Uiso 0.5 1 d R U P A -1
H87C H 0.6780 0.3881 0.4953 0.153 Uiso 0.5 1 d R U P A -1
C88 C 0.6093(6) 0.5198(6) 0.5185(4) 0.0539(13) Uani 0.5 1 d D . P A -1
H88A H 0.6222 0.5139 0.5646 0.065 Uiso 0.5 1 calc R U P A -1
H88B H 0.6183 0.5896 0.5094 0.065 Uiso 0.5 1 calc R U P A -1
C89 C 0.5049(5) 0.4822(6) 0.4953(5) 0.0539(13) Uani 0.5 1 d D . P A -1
H89A H 0.4952 0.4129 0.5054 0.065 Uiso 0.5 1 calc R U P A -1
H89B H 0.4925 0.4866 0.4491 0.065 Uiso 0.5 1 calc R U P A -1
C90 C 0.4345(6) 0.5443(5) 0.5275(3) 0.0539(13) Uani 0.5 1 d D . P A -1
H90A H 0.4468 0.6141 0.5192 0.065 Uiso 0.5 1 calc R U P A -1
H90B H 0.4444 0.5372 0.5735 0.065 Uiso 0.5 1 calc R U P A -1
C91 C 0.3237(8) 0.508(2) 0.5001(14) 0.102(6) Uani 0.5 1 d D . P A -1
H91A H 0.2748 0.5336 0.5275 0.153 Uiso 0.5 1 d R U P A -1
H91B H 0.3186 0.4365 0.4978 0.153 Uiso 0.5 1 d R U P A -1
H91C H 0.3087 0.5321 0.4579 0.153 Uiso 0.5 1 d R U P A -1
O5 O 0.0698(5) 0.7122(5) 0.3546(3) 0.074(2) Uani 0.460(8) 1 d D U P B 1
C92 C 0.0829(12) 0.8141(9) 0.3621(6) 0.094(4) Uani 0.460(8) 1 d D U P B 1
H92A H 0.0285 0.8464 0.3364 0.113 Uiso 0.460(8) 1 calc R U P B 1
H92B H 0.1496 0.8365 0.3498 0.113 Uiso 0.460(8) 1 calc R U P B 1
C93 C 0.0771(10) 0.8367(8) 0.4327(6) 0.087(3) Uani 0.460(8) 1 d D U P B 1
H93A H 0.1457 0.8401 0.4563 0.104 Uiso 0.460(8) 1 calc R U P B 1
H93B H 0.0443 0.8994 0.4400 0.104 Uiso 0.460(8) 1 calc R U P B 1
C94 C 0.0199(16) 0.7602(11) 0.4501(8) 0.116(6) Uani 0.460(8) 1 d D U P B 1
H94A H -0.0535 0.7693 0.4389 0.139 Uiso 0.460(8) 1 calc R U P B 1
H94B H 0.0325 0.7519 0.4959 0.139 Uiso 0.460(8) 1 calc R U P B 1
C95 C 0.0566(8) 0.6716(8) 0.4118(5) 0.068(3) Uani 0.460(8) 1 d D U P B 1
H95A H 0.1212 0.6481 0.4320 0.082 Uiso 0.460(8) 1 calc R U P B 1
H95B H 0.0048 0.6169 0.4065 0.082 Uiso 0.460(8) 1 calc R U P B 1
C96 C 0.0575(18) 0.5365(15) 0.4549(10) 0.289(14) Uani 0.540(8) 1 d D U P B 2
H96A H 0.0488 0.4886 0.4190 0.433 Uiso 0.540(8) 1 d R U P B 2
H96B H 0.0560 0.5025 0.4940 0.433 Uiso 0.540(8) 1 d R U P B 2
H96C H 0.1229 0.5728 0.4554 0.433 Uiso 0.540(8) 1 d R U P B 2
C97 C -0.0299(14) 0.6001(13) 0.4497(8) 0.187(8) Uani 0.540(8) 1 d D U P B 2
H97A H -0.0705 0.5915 0.4855 0.225 Uiso 0.540(8) 1 calc R U P B 2
H97B H -0.0742 0.5826 0.4102 0.225 Uiso 0.540(8) 1 calc R U P B 2
O6 O 0.0102(10) 0.7057(9) 0.4500(5) 0.152(5) Uani 0.540(8) 1 d D U P B 2
C98 C 0.0986(18) 0.7234(15) 0.4116(14) 0.230(13) Uani 0.540(8) 1 d D U P B 2
H98A H 0.1633 0.7090 0.4362 0.276 Uiso 0.540(8) 1 calc R U P B 2
H98B H 0.0903 0.6801 0.3728 0.276 Uiso 0.540(8) 1 calc R U P B 2
C99 C 0.0999(18) 0.8271(13) 0.3954(7) 0.183(9) Uani 0.540(8) 1 d D U P B 2
H99A H 0.1582 0.8328 0.3710 0.275 Uiso 0.540(8) 1 d R U P B 2
H99B H 0.1138 0.8672 0.4348 0.275 Uiso 0.540(8) 1 d R U P B 2
H99C H 0.0394 0.8499 0.3710 0.275 Uiso 0.540(8) 1 d R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C2 1.816(3) . ?
Cr1 C3 1.821(3) . ?
Cr1 C1 1.826(3) . ?
Cr1 P3 2.3837(9) . ?
Cr1 P2 2.3852(9) . ?
Cr1 P1 2.4056(9) . ?
P1 C12 1.816(3) . ?
P1 C15 1.836(3) . ?
P1 C21 1.853(3) . ?
P2 C13 1.818(3) . ?
P2 C27 1.838(3) . ?
P2 C33 1.848(3) . ?
P3 C14 1.815(3) . ?
P3 C39 1.838(3) . ?
P3 C45 1.849(3) . ?
O1 C1 1.167(3) . ?
O2 C2 1.162(4) . ?
O3 C3 1.157(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.407(4) . ?
C4 B1 1.629(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 C10 1.503(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C11 1.506(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 B1 1.658(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 B1 1.661(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 B1 1.653(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.385(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.391(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.382(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.376(4) . ?
C45 C46 1.388(4) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(5) . ?
C47 H47 0.9500 . ?
P4 N1 1.579(2) . ?
P4 C57 1.792(3) . ?
P4 C63 1.793(3) . ?
P4 C51 1.793(3) . ?
P5 N1 1.587(2) . ?
P5 C69 1.787(3) . ?
P5 C75 1.793(3) . ?
P5 C81 1.799(3) . ?
C51 C56 1.384(4) . ?
C51 C52 1.391(4) . ?
C50 C49 1.381(4) . ?
C50 H50 0.9500 . ?
C49 C48 1.365(5) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C52 C53 1.383(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.385(4) . ?
C57 C62 1.391(4) . ?
C58 C59 1.382(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.381(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.382(4) . ?
C69 C74 1.383(5) . ?
C70 C71 1.381(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.365(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.389(4) . ?
C75 C76 1.392(4) . ?
C76 C77 1.382(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.385(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.386(4) . ?
C81 C82 1.386(4) . ?
C82 C83 1.389(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.372(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.385(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.573(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.483(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.486(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.574(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O5 C95 1.395(10) . ?
O5 C92 1.399(10) . ?
C92 C93 1.539(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.36(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.552(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.472(19) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 O6 1.522(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O6 C98 1.518(15) . ?
C98 C99 1.478(19) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
C2 Cr1 C3 85.65(14) . . ?
C2 Cr1 C1 84.50(13) . . ?
C3 Cr1 C1 85.22(14) . . ?
C2 Cr1 P3 95.91(9) . . ?
C3 Cr1 P3 90.32(10) . . ?
C1 Cr1 P3 175.48(10) . . ?
C2 Cr1 P2 92.41(10) . . ?
C3 Cr1 P2 175.45(10) . . ?
C1 Cr1 P2 98.70(9) . . ?
P3 Cr1 P2 85.78(3) . . ?
C2 Cr1 P1 175.50(10) . . ?
C3 Cr1 P1 97.82(11) . . ?
C1 Cr1 P1 92.90(9) . . ?
P3 Cr1 P1 86.96(3) . . ?
P2 Cr1 P1 84.33(3) . . ?
C12 P1 C15 106.75(13) . . ?
C12 P1 C21 102.71(12) . . ?
C15 P1 C21 96.46(12) . . ?
C12 P1 Cr1 114.12(9) . . ?
C15 P1 Cr1 116.08(10) . . ?
C21 P1 Cr1 118.47(9) . . ?
C13 P2 C27 106.05(12) . . ?
C13 P2 C33 101.18(12) . . ?
C27 P2 C33 96.56(12) . . ?
C13 P2 Cr1 114.45(9) . . ?
C27 P2 Cr1 116.36(9) . . ?
C33 P2 Cr1 119.65(9) . . ?
C14 P3 C39 105.27(12) . . ?
C14 P3 C45 101.05(13) . . ?
C39 P3 C45 97.52(12) . . ?
C14 P3 Cr1 114.33(9) . . ?
C39 P3 Cr1 117.07(9) . . ?
C45 P3 Cr1 119.00(9) . . ?
O1 C1 Cr1 172.7(2) . . ?
O2 C2 Cr1 174.0(3) . . ?
O3 C3 Cr1 174.0(3) . . ?
C9 C4 C5 114.9(2) . . ?
C9 C4 B1 123.8(2) . . ?
C5 C4 B1 121.2(2) . . ?
C6 C5 C4 123.3(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 118.7(2) . . ?
C5 C6 C10 121.8(2) . . ?
C7 C6 C10 119.5(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 C11 122.0(3) . . ?
C9 C8 C11 119.7(2) . . ?
C8 C9 C4 123.9(2) . . ?
C8 C9 H9 118.0 . . ?
C4 C9 H9 118.0 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B1 C12 P1 113.16(18) . . ?
B1 C12 H12A 108.9 . . ?
P1 C12 H12A 108.9 . . ?
B1 C12 H12B 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
B1 C13 P2 114.00(17) . . ?
B1 C13 H13A 108.8 . . ?
P2 C13 H13A 108.8 . . ?
B1 C13 H13B 108.8 . . ?
P2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
B1 C14 P3 114.88(18) . . ?
B1 C14 H14A 108.5 . . ?
P3 C14 H14A 108.5 . . ?
B1 C14 H14B 108.5 . . ?
P3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 P1 118.5(2) . . ?
C16 C15 P1 123.1(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 P1 121.5(2) . . ?
C22 C21 P1 120.8(2) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 118.3(3) . . ?
C32 C27 P2 119.3(2) . . ?
C28 C27 P2 122.4(2) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 P2 122.9(2) . . ?
C34 C33 P2 119.13(19) . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.9(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 P3 123.1(2) . . ?
C44 C39 P3 118.9(2) . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 P3 121.9(2) . . ?
C46 C45 P3 119.8(2) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C4 B1 C14 109.7(2) . . ?
C4 B1 C12 109.7(2) . . ?
C14 B1 C12 110.7(2) . . ?
C4 B1 C13 106.3(2) . . ?
C14 B1 C13 110.6(2) . . ?
C12 B1 C13 109.8(2) . . ?
N1 P4 C57 107.98(12) . . ?
N1 P4 C63 115.13(13) . . ?
C57 P4 C63 106.31(12) . . ?
N1 P4 C51 112.98(13) . . ?
C57 P4 C51 105.99(12) . . ?
C63 P4 C51 107.86(13) . . ?
N1 P5 C69 109.75(13) . . ?
N1 P5 C75 115.04(12) . . ?
C69 P5 C75 107.80(14) . . ?
N1 P5 C81 108.31(13) . . ?
C69 P5 C81 107.06(14) . . ?
C75 P5 C81 108.59(13) . . ?
P4 N1 P5 134.62(15) . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 P4 120.7(2) . . ?
C52 C51 P4 120.3(2) . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C48 C47 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C58 C57 C62 119.5(2) . . ?
C58 C57 P4 119.8(2) . . ?
C62 C57 P4 120.5(2) . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.1(3) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 P4 121.6(2) . . ?
C64 C63 P4 119.0(2) . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C63 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C63 C68 H68 120.1 . . ?
C70 C69 C74 119.6(3) . . ?
C70 C69 P5 119.0(2) . . ?
C74 C69 P5 121.3(2) . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.2(4) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C69 119.9(3) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C80 C75 C76 119.6(3) . . ?
C80 C75 P5 120.8(2) . . ?
C76 C75 P5 119.0(2) . . ?
C77 C76 C75 119.8(3) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.2(3) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C75 119.7(3) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C86 C81 C82 119.6(3) . . ?
C86 C81 P5 121.1(2) . . ?
C82 C81 P5 119.3(2) . . ?
C81 C82 C83 120.4(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 119.4(3) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.8(3) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 119.3(3) . . ?
C85 C86 H86 120.3 . . ?
C81 C86 H86 120.3 . . ?
C88 C87 H87A 109.4 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.4 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 106.8(8) . . ?
C89 C88 H88A 110.4 . . ?
C87 C88 H88A 110.4 . . ?
C89 C88 H88B 110.4 . . ?
C87 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?
C88 C89 C90 106.4(6) . . ?
C88 C89 H89A 110.5 . . ?
C90 C89 H89A 110.5 . . ?
C88 C89 H89B 110.5 . . ?
C90 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C89 C90 C91 106.5(8) . . ?
C89 C90 H90A 110.4 . . ?
C91 C90 H90A 110.4 . . ?
C89 C90 H90B 110.4 . . ?
C91 C90 H90B 110.4 . . ?
H90A C90 H90B 108.6 . . ?
C90 C91 H91A 109.6 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.3 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C95 O5 C92 110.9(9) . . ?
O5 C92 C93 104.3(9) . . ?
O5 C92 H92A 110.9 . . ?
C93 C92 H92A 110.9 . . ?
O5 C92 H92B 110.9 . . ?
C93 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C94 C93 C92 103.8(7) . . ?
C94 C93 H93A 111.0 . . ?
C92 C93 H93A 111.0 . . ?
C94 C93 H93B 111.0 . . ?
C92 C93 H93B 111.0 . . ?
H93A C93 H93B 109.0 . . ?
C93 C94 C95 103.1(8) . . ?
C93 C94 H94A 111.1 . . ?
C95 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
C95 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
O5 C95 C94 101.7(9) . . ?
O5 C95 H95A 111.4 . . ?
C94 C95 H95A 111.4 . . ?
O5 C95 H95B 111.4 . . ?
C94 C95 H95B 111.4 . . ?
H95A C95 H95B 109.3 . . ?
C97 C96 H96A 107.9 . . ?
C97 C96 H96B 107.4 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 113.0 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96 C97 O6 108.3(13) . . ?
C96 C97 H97A 110.0 . . ?
O6 C97 H97A 110.0 . . ?
C96 C97 H97B 110.0 . . ?
O6 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
C98 O6 C97 115.7(12) . . ?
C99 C98 O6 107.9(13) . . ?
C99 C98 H98A 110.1 . . ?
O6 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
O6 C98 H98B 110.1 . . ?
H98A C98 H98B 108.4 . . ?
C98 C99 H99A 103.2 . . ?
C98 C99 H99B 107.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 117.4 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 C6 0.7(4) . . . . ?
B1 C4 C5 C6 -176.8(2) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C10 -178.6(3) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C10 C6 C7 C8 177.3(3) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C11 -175.6(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C11 C8 C9 C4 176.2(3) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
B1 C4 C9 C8 177.6(2) . . . . ?
C15 P1 C12 B1 167.37(18) . . . . ?
C21 P1 C12 B1 -91.77(19) . . . . ?
Cr1 P1 C12 B1 37.7(2) . . . . ?
C27 P2 C13 B1 165.04(18) . . . . ?
C33 P2 C13 B1 -94.70(19) . . . . ?
Cr1 P2 C13 B1 35.4(2) . . . . ?
C39 P3 C14 B1 163.84(18) . . . . ?
C45 P3 C14 B1 -95.1(2) . . . . ?
Cr1 P3 C14 B1 34.0(2) . . . . ?
C12 P1 C15 C20 -174.2(2) . . . . ?
C21 P1 C15 C20 80.5(2) . . . . ?
Cr1 P1 C15 C20 -45.7(2) . . . . ?
C12 P1 C15 C16 6.5(3) . . . . ?
C21 P1 C15 C16 -98.8(2) . . . . ?
Cr1 P1 C15 C16 135.0(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
P1 C15 C16 C17 179.6(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C15 -0.8(5) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
P1 C15 C20 C19 -178.8(2) . . . . ?
C12 P1 C21 C26 137.2(2) . . . . ?
C15 P1 C21 C26 -114.0(2) . . . . ?
Cr1 P1 C21 C26 10.4(3) . . . . ?
C12 P1 C21 C22 -44.3(2) . . . . ?
C15 P1 C21 C22 64.5(2) . . . . ?
Cr1 P1 C21 C22 -171.08(19) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
P1 C21 C22 C23 180.0(2) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
P1 C21 C26 C25 179.8(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C13 P2 C27 C32 -170.1(2) . . . . ?
C33 P2 C27 C32 86.2(2) . . . . ?
Cr1 P2 C27 C32 -41.6(2) . . . . ?
C13 P2 C27 C28 10.8(3) . . . . ?
C33 P2 C27 C28 -92.9(2) . . . . ?
Cr1 P2 C27 C28 139.3(2) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
P2 C27 C28 C29 178.7(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C28 C27 C32 C31 -0.6(4) . . . . ?
P2 C27 C32 C31 -179.7(2) . . . . ?
C13 P2 C33 C38 130.8(2) . . . . ?
C27 P2 C33 C38 -121.3(2) . . . . ?
Cr1 P2 C33 C38 4.1(3) . . . . ?
C13 P2 C33 C34 -49.3(2) . . . . ?
C27 P2 C33 C34 58.5(2) . . . . ?
Cr1 P2 C33 C34 -176.04(17) . . . . ?
C38 C33 C34 C35 -1.6(4) . . . . ?
P2 C33 C34 C35 178.5(2) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C34 C33 C38 C37 1.5(4) . . . . ?
P2 C33 C38 C37 -178.6(2) . . . . ?
C36 C37 C38 C33 -0.3(4) . . . . ?
C14 P3 C39 C40 0.2(3) . . . . ?
C45 P3 C39 C40 -103.5(2) . . . . ?
Cr1 P3 C39 C40 128.4(2) . . . . ?
C14 P3 C39 C44 -178.9(2) . . . . ?
C45 P3 C39 C44 77.4(2) . . . . ?
Cr1 P3 C39 C44 -50.6(2) . . . . ?
C44 C39 C40 C41 1.0(4) . . . . ?
P3 C39 C40 C41 -178.0(2) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C39 -0.9(5) . . . . ?
C40 C39 C44 C43 0.0(4) . . . . ?
P3 C39 C44 C43 179.1(2) . . . . ?
C14 P3 C45 C50 118.9(3) . . . . ?
C39 P3 C45 C50 -133.9(3) . . . . ?
Cr1 P3 C45 C50 -7.1(3) . . . . ?
C14 P3 C45 C46 -56.8(2) . . . . ?
C39 P3 C45 C46 50.4(2) . . . . ?
Cr1 P3 C45 C46 177.16(19) . . . . ?
C50 C45 C46 C47 -1.8(4) . . . . ?
P3 C45 C46 C47 174.1(2) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C9 C4 B1 C14 0.2(3) . . . . ?
C5 C4 B1 C14 177.6(2) . . . . ?
C9 C4 B1 C12 122.0(3) . . . . ?
C5 C4 B1 C12 -60.6(3) . . . . ?
C9 C4 B1 C13 -119.4(3) . . . . ?
C5 C4 B1 C13 58.0(3) . . . . ?
P3 C14 B1 C4 162.09(17) . . . . ?
P3 C14 B1 C12 40.9(3) . . . . ?
P3 C14 B1 C13 -81.0(2) . . . . ?
P1 C12 B1 C4 155.57(17) . . . . ?
P1 C12 B1 C14 -83.2(2) . . . . ?
P1 C12 B1 C13 39.2(3) . . . . ?
P2 C13 B1 C4 158.71(17) . . . . ?
P2 C13 B1 C14 39.7(3) . . . . ?
P2 C13 B1 C12 -82.8(2) . . . . ?
C57 P4 N1 P5 -178.9(2) . . . . ?
C63 P4 N1 P5 62.5(3) . . . . ?
C51 P4 N1 P5 -62.0(2) . . . . ?
C69 P5 N1 P4 -123.9(2) . . . . ?
C75 P5 N1 P4 -2.1(3) . . . . ?
C81 P5 N1 P4 119.6(2) . . . . ?
N1 P4 C51 C56 -2.7(3) . . . . ?
C57 P4 C51 C56 115.3(2) . . . . ?
C63 P4 C51 C56 -131.1(2) . . . . ?
N1 P4 C51 C52 178.8(2) . . . . ?
C57 P4 C51 C52 -63.1(2) . . . . ?
C63 P4 C51 C52 50.4(3) . . . . ?
C46 C45 C50 C49 2.3(5) . . . . ?
P3 C45 C50 C49 -173.5(3) . . . . ?
C45 C50 C49 C48 -0.8(5) . . . . ?
C50 C49 C48 C47 -1.3(6) . . . . ?
C46 C47 C48 C49 1.8(5) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
P4 C51 C52 C53 179.4(2) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 -1.7(5) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C55 C56 C51 0.8(4) . . . . ?
C52 C51 C56 C55 -1.7(4) . . . . ?
P4 C51 C56 C55 179.8(2) . . . . ?
N1 P4 C57 C58 29.4(3) . . . . ?
C63 P4 C57 C58 153.5(2) . . . . ?
C51 P4 C57 C58 -91.9(2) . . . . ?
N1 P4 C57 C62 -155.9(2) . . . . ?
C63 P4 C57 C62 -31.8(3) . . . . ?
C51 P4 C57 C62 82.8(2) . . . . ?
C62 C57 C58 C59 -1.3(4) . . . . ?
P4 C57 C58 C59 173.5(2) . . . . ?
C57 C58 C59 C60 0.7(4) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C62 -0.9(5) . . . . ?
C60 C61 C62 C57 0.3(4) . . . . ?
C58 C57 C62 C61 0.8(4) . . . . ?
P4 C57 C62 C61 -173.9(2) . . . . ?
N1 P4 C63 C68 -107.4(3) . . . . ?
C57 P4 C63 C68 133.1(2) . . . . ?
C51 P4 C63 C68 19.8(3) . . . . ?
N1 P4 C63 C64 70.1(3) . . . . ?
C57 P4 C63 C64 -49.4(3) . . . . ?
C51 P4 C63 C64 -162.7(2) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
P4 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 1.4(6) . . . . ?
C64 C65 C66 C67 -1.0(6) . . . . ?
C65 C66 C67 C68 0.2(6) . . . . ?
C66 C67 C68 C63 0.2(5) . . . . ?
C64 C63 C68 C67 0.3(5) . . . . ?
P4 C63 C68 C67 177.9(2) . . . . ?
N1 P5 C69 C70 -25.3(3) . . . . ?
C75 P5 C69 C70 -151.3(2) . . . . ?
C81 P5 C69 C70 92.0(3) . . . . ?
N1 P5 C69 C74 158.1(3) . . . . ?
C75 P5 C69 C74 32.1(3) . . . . ?
C81 P5 C69 C74 -84.6(3) . . . . ?
C74 C69 C70 C71 0.9(5) . . . . ?
P5 C69 C70 C71 -175.7(2) . . . . ?
C69 C70 C71 C72 -0.6(5) . . . . ?
C70 C71 C72 C73 -0.4(6) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
C72 C73 C74 C69 -0.6(7) . . . . ?
C70 C69 C74 C73 -0.3(6) . . . . ?
P5 C69 C74 C73 176.2(3) . . . . ?
N1 P5 C75 C80 97.6(3) . . . . ?
C69 P5 C75 C80 -139.6(2) . . . . ?
C81 P5 C75 C80 -24.0(3) . . . . ?
N1 P5 C75 C76 -73.9(3) . . . . ?
C69 P5 C75 C76 48.9(3) . . . . ?
C81 P5 C75 C76 164.6(2) . . . . ?
C80 C75 C76 C77 -0.4(5) . . . . ?
P5 C75 C76 C77 171.1(2) . . . . ?
C75 C76 C77 C78 -0.1(5) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C77 C78 C79 C80 0.0(5) . . . . ?
C78 C79 C80 C75 -0.5(5) . . . . ?
C76 C75 C80 C79 0.7(4) . . . . ?
P5 C75 C80 C79 -170.7(2) . . . . ?
N1 P5 C81 C86 -174.4(2) . . . . ?
C69 P5 C81 C86 67.3(3) . . . . ?
C75 P5 C81 C86 -48.8(3) . . . . ?
N1 P5 C81 C82 5.8(3) . . . . ?
C69 P5 C81 C82 -112.5(3) . . . . ?
C75 P5 C81 C82 131.4(2) . . . . ?
C86 C81 C82 C83 1.1(5) . . . . ?
P5 C81 C82 C83 -179.1(2) . . . . ?
C81 C82 C83 C84 0.7(5) . . . . ?
C82 C83 C84 C85 -1.5(5) . . . . ?
C83 C84 C85 C86 0.5(6) . . . . ?
C84 C85 C86 C81 1.2(5) . . . . ?
C82 C81 C86 C85 -2.0(5) . . . . ?
P5 C81 C86 C85 178.2(3) . . . . ?
C87 C88 C89 C90 -178.6(16) . . . . ?
C88 C89 C90 C91 177.0(16) . . . . ?
C95 O5 C92 C93 0.2(13) . . . . ?
O5 C92 C93 C94 -25.9(17) . . . . ?
C92 C93 C94 C95 38.4(18) . . . . ?
C92 O5 C95 C94 22.0(13) . . . . ?
C93 C94 C95 O5 -38.7(16) . . . . ?
C96 C97 O6 C98 41(2) . . . . ?
C97 O6 C98 C99 157.0(17) . . . . ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT910_17164z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: ... These were lost behind the beamstop.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_17199z
_database_code_depnum_ccdc_archive 'CCDC 1951034'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Cr(CO)3(((3,5-Me)C6H3)BPPh3)
_chemical_name_common            17199z
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H45 B Cr O3 P3, 0.5(C4 H8 O)'
_chemical_formula_sum            'C52 H49 B Cr O3.50 P3'
_chemical_formula_weight         885.63

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   18.4916(17)
_cell_length_b                   12.0782(9)
_cell_length_c                   40.404(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.316(4)
_cell_angle_gamma                90
_cell_volume                     8929.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2979
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.63

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   0.6965
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / McCalester'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37511
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11040
_reflns_number_gt                9353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+12.2975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11040
_refine_ls_number_parameters     571
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.67289(2) 0.75344(2) 0.58019(2) 0.01016(7) Uani 1 1 d . . . . .
P1 P 0.74899(2) 0.80104(3) 0.63341(2) 0.01123(9) Uani 1 1 d . . . . .
P2 P 0.57971(2) 0.68837(3) 0.61291(2) 0.01110(9) Uani 1 1 d . . . . .
P3 P 0.71921(2) 0.56586(3) 0.58742(2) 0.01043(9) Uani 1 1 d . . . . .
B1 B 0.69926(10) 0.58909(15) 0.65810(4) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.74702(9) 0.78290(13) 0.55342(4) 0.0136(3) Uani 1 1 d . . . . .
O1 O 0.78781(7) 0.80230(11) 0.53539(3) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.63106(9) 0.89506(14) 0.57590(4) 0.0141(3) Uani 1 1 d . . . . .
O2 O 0.60483(7) 0.98058(10) 0.56980(3) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.61502(9) 0.74234(14) 0.53767(4) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.58130(8) 0.74558(11) 0.51155(3) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.84916(9) 0.78462(13) 0.63922(4) 0.0137(3) Uani 1 1 d . . . . .
C5 C 0.88931(10) 0.81396(16) 0.66993(5) 0.0219(4) Uani 1 1 d . . . . .
H5A H 0.8643 0.8369 0.6877 0.026 Uiso 1 1 calc R U . . .
C6 C 0.96510(10) 0.81019(16) 0.67486(5) 0.0246(4) Uani 1 1 d . . . . .
H6A H 0.9917 0.8306 0.6959 0.029 Uiso 1 1 calc R U . . .
C7 C 1.00207(10) 0.77650(15) 0.64904(5) 0.0208(4) Uani 1 1 d . . . . .
H7A H 1.0540 0.7744 0.6523 0.025 Uiso 1 1 calc R U . . .
C8 C 0.96306(9) 0.74613(14) 0.61868(5) 0.0193(4) Uani 1 1 d . . . . .
H8A H 0.9882 0.7217 0.6011 0.023 Uiso 1 1 calc R U . . .
C9 C 0.88678(9) 0.75108(13) 0.61368(4) 0.0153(3) Uani 1 1 d . . . . .
H9A H 0.8604 0.7313 0.5926 0.018 Uiso 1 1 calc R U . . .
C10 C 0.74909(9) 0.94812(13) 0.64499(4) 0.0134(3) Uani 1 1 d . . . . .
C11 C 0.73555(10) 0.98371(14) 0.67629(4) 0.0189(4) Uani 1 1 d . . . . .
H11A H 0.7219 0.9316 0.6919 0.023 Uiso 1 1 calc R U . . .
C12 C 0.74185(11) 1.09535(15) 0.68487(5) 0.0243(4) Uani 1 1 d . . . . .
H12A H 0.7327 1.1189 0.7063 0.029 Uiso 1 1 calc R U . . .
C13 C 0.76145(10) 1.17219(15) 0.66230(5) 0.0239(4) Uani 1 1 d . . . . .
H13A H 0.7650 1.2484 0.6681 0.029 Uiso 1 1 calc R U . . .
C14 C 0.77585(10) 1.13707(15) 0.63115(5) 0.0219(4) Uani 1 1 d . . . . .
H14A H 0.7902 1.1893 0.6158 0.026 Uiso 1 1 calc R U . . .
C15 C 0.76928(9) 1.02589(14) 0.62247(4) 0.0172(3) Uani 1 1 d . . . . .
H15A H 0.7786 1.0026 0.6010 0.021 Uiso 1 1 calc R U . . .
C16 C 0.53570(9) 0.79216(14) 0.63696(4) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.47206(10) 0.76340(16) 0.65001(5) 0.0211(4) Uani 1 1 d . . . . .
H17A H 0.4535 0.6901 0.6474 0.025 Uiso 1 1 calc R U . . .
C18 C 0.43589(10) 0.84193(17) 0.66676(5) 0.0264(4) Uani 1 1 d . . . . .
H18A H 0.3927 0.8219 0.6755 0.032 Uiso 1 1 calc R U . . .
C19 C 0.46235(10) 0.94893(16) 0.67078(5) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.4368 1.0026 0.6818 0.029 Uiso 1 1 calc R U . . .
C20 C 0.52587(10) 0.97751(15) 0.65870(4) 0.0202(4) Uani 1 1 d . . . . .
H20A H 0.5447 1.0505 0.6618 0.024 Uiso 1 1 calc R U . . .
C21 C 0.56229(9) 0.89915(14) 0.64196(4) 0.0161(3) Uani 1 1 d . . . . .
H21A H 0.6061 0.9193 0.6338 0.019 Uiso 1 1 calc R U . . .
C22 C 0.49745(9) 0.63776(14) 0.58640(4) 0.0139(3) Uani 1 1 d . . . . .
C23 C 0.47467(10) 0.52836(15) 0.58529(5) 0.0206(4) Uani 1 1 d . . . . .
H23A H 0.5031 0.4740 0.5983 0.025 Uiso 1 1 calc R U . . .
C24 C 0.41022(10) 0.49793(17) 0.56517(5) 0.0261(4) Uani 1 1 d . . . . .
H24A H 0.3956 0.4225 0.5641 0.031 Uiso 1 1 calc R U . . .
C25 C 0.36744(10) 0.57581(17) 0.54683(4) 0.0238(4) Uani 1 1 d . . . . .
H25A H 0.3230 0.5545 0.5336 0.029 Uiso 1 1 calc R U . . .
C26 C 0.38954(11) 0.68575(17) 0.54783(5) 0.0264(4) Uani 1 1 d . . . . .
H26A H 0.3601 0.7402 0.5354 0.032 Uiso 1 1 calc R U . . .
C27 C 0.45462(10) 0.71544(16) 0.56702(5) 0.0231(4) Uani 1 1 d . . . . .
H27A H 0.4705 0.7903 0.5670 0.028 Uiso 1 1 calc R U . . .
C28 C 0.65626(9) 0.45245(13) 0.57286(4) 0.0130(3) Uani 1 1 d . . . . .
C29 C 0.66129(10) 0.35007(14) 0.58894(5) 0.0211(4) Uani 1 1 d . . . . .
H29A H 0.6938 0.3411 0.6092 0.025 Uiso 1 1 calc R U . . .
C30 C 0.61922(11) 0.26096(15) 0.57559(5) 0.0254(4) Uani 1 1 d . . . . .
H30A H 0.6235 0.1915 0.5867 0.031 Uiso 1 1 calc R U . . .
C31 C 0.57121(10) 0.27267(15) 0.54620(5) 0.0227(4) Uani 1 1 d . . . . .
H31A H 0.5429 0.2114 0.5370 0.027 Uiso 1 1 calc R U . . .
C32 C 0.56471(10) 0.37420(16) 0.53030(5) 0.0239(4) Uani 1 1 d . . . . .
H32A H 0.5312 0.3833 0.5103 0.029 Uiso 1 1 calc R U . . .
C33 C 0.60723(10) 0.46313(15) 0.54358(4) 0.0197(4) Uani 1 1 d . . . . .
H33A H 0.6026 0.5325 0.5324 0.024 Uiso 1 1 calc R U . . .
C34 C 0.79348(9) 0.53155(13) 0.56345(4) 0.0131(3) Uani 1 1 d . . . . .
C35 C 0.86451(9) 0.51270(14) 0.57877(5) 0.0186(3) Uani 1 1 d . . . . .
H35A H 0.8753 0.5113 0.6025 0.022 Uiso 1 1 calc R U . . .
C36 C 0.92010(10) 0.49587(15) 0.55936(5) 0.0250(4) Uani 1 1 d . . . . .
H36A H 0.9690 0.4867 0.5700 0.030 Uiso 1 1 calc R U . . .
C37 C 0.90466(11) 0.49246(16) 0.52492(5) 0.0271(4) Uani 1 1 d . . . . .
H37A H 0.9427 0.4792 0.5119 0.033 Uiso 1 1 calc R U . . .
C38 C 0.83389(11) 0.50828(16) 0.50943(5) 0.0246(4) Uani 1 1 d . . . . .
H38A H 0.8229 0.5044 0.4858 0.030 Uiso 1 1 calc R U . . .
C39 C 0.77857(10) 0.52996(14) 0.52852(4) 0.0189(4) Uani 1 1 d . . . . .
H39A H 0.7303 0.5438 0.5177 0.023 Uiso 1 1 calc R U . . .
C40 C 0.72092(9) 0.72076(13) 0.66760(4) 0.0131(3) Uani 1 1 d . . . . .
H40A H 0.7611 0.7218 0.6867 0.016 Uiso 1 1 calc R U . . .
H40B H 0.6781 0.7574 0.6750 0.016 Uiso 1 1 calc R U . . .
C41 C 0.61113(9) 0.58077(13) 0.64304(4) 0.0131(3) Uani 1 1 d . . . . .
H41A H 0.5824 0.5851 0.6619 0.016 Uiso 1 1 calc R U . . .
H41B H 0.6014 0.5077 0.6322 0.016 Uiso 1 1 calc R U . . .
C42 C 0.75189(9) 0.53873(13) 0.63099(4) 0.0130(3) Uani 1 1 d . . . . .
H42A H 0.7563 0.4576 0.6342 0.016 Uiso 1 1 calc R U . . .
H42B H 0.8015 0.5707 0.6365 0.016 Uiso 1 1 calc R U . . .
C43 C 0.71898(9) 0.51016(13) 0.69097(4) 0.0133(3) Uani 1 1 d . . . . .
C44 C 0.78956(9) 0.51098(13) 0.70941(4) 0.0144(3) Uani 1 1 d . . . . .
H44A H 0.8231 0.5655 0.7042 0.017 Uiso 1 1 calc R U . . .
C45 C 0.81283(9) 0.43620(14) 0.73492(4) 0.0154(3) Uani 1 1 d . . . . .
C46 C 0.76349(9) 0.35518(14) 0.74242(4) 0.0165(3) Uani 1 1 d . . . . .
H46A H 0.7789 0.3014 0.7591 0.020 Uiso 1 1 calc R U . . .
C47 C 0.69229(9) 0.35248(14) 0.72579(4) 0.0163(3) Uani 1 1 d . . . . .
C48 C 0.67139(9) 0.42976(14) 0.70044(4) 0.0150(3) Uani 1 1 d . . . . .
H48A H 0.6227 0.4276 0.6891 0.018 Uiso 1 1 calc R U . . .
C49 C 0.88902(10) 0.44169(16) 0.75417(5) 0.0217(4) Uani 1 1 d . . . . .
H49A H 0.8993 0.5175 0.7621 0.033 Uiso 1 1 calc R U . . .
H49B H 0.9245 0.4199 0.7395 0.033 Uiso 1 1 calc R U . . .
H49C H 0.8927 0.3912 0.7733 0.033 Uiso 1 1 calc R U . . .
C50 C 0.63822(10) 0.26766(15) 0.73496(5) 0.0223(4) Uani 1 1 d . . . . .
H50A H 0.6635 0.2151 0.7511 0.033 Uiso 1 1 calc R U . . .
H50B H 0.6166 0.2278 0.7148 0.033 Uiso 1 1 calc R U . . .
H50C H 0.5996 0.3052 0.7449 0.033 Uiso 1 1 calc R U . . .
O101 O 0.4957(8) 0.4692(2) 0.7475(6) 0.0521(16) Uani 0.5 1 d D U P A -1
C101 C 0.5469(5) 0.5509(6) 0.7635(3) 0.062(2) Uani 0.5 1 d D U P A -1
H10C H 0.5960 0.5391 0.7571 0.075 Uiso 0.5 1 calc R U P A -1
H10D H 0.5507 0.5455 0.7881 0.075 Uiso 0.5 1 calc R U P A -1
C102 C 0.5177(3) 0.6615(4) 0.7517(3) 0.070(2) Uani 0.5 1 d D U P A -1
H10A H 0.5343 0.6826 0.7304 0.084 Uiso 0.5 1 calc R U P A -1
H10B H 0.5325 0.7196 0.7686 0.084 Uiso 0.5 1 calc R U P A -1
C103 C 0.4354(3) 0.6419(4) 0.74715(19) 0.0597(19) Uani 0.5 1 d D U P A -1
H10G H 0.4162 0.6440 0.7688 0.072 Uiso 0.5 1 calc R U P A -1
H10H H 0.4088 0.6968 0.7317 0.072 Uiso 0.5 1 calc R U P A -1
C104 C 0.4307(4) 0.5283(5) 0.7324(2) 0.0403(15) Uani 0.5 1 d D U P A -1
H10E H 0.3862 0.4902 0.7374 0.048 Uiso 0.5 1 calc R U P A -1
H10F H 0.4290 0.5323 0.7078 0.048 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C2 1.8750(17) . ?
Cr1 C3 1.8929(18) . ?
Cr1 C1 1.8988(16) . ?
Cr1 P3 2.4249(5) . ?
Cr1 P2 2.4480(5) . ?
Cr1 P1 2.4616(5) . ?
P1 C40 1.8233(16) . ?
P1 C10 1.8370(17) . ?
P1 C4 1.8439(17) . ?
P2 C41 1.8177(16) . ?
P2 C22 1.8341(17) . ?
P2 C16 1.8457(16) . ?
P3 C42 1.8065(17) . ?
P3 C28 1.8382(17) . ?
P3 C34 1.8387(16) . ?
B1 C43 1.632(2) . ?
B1 C41 1.658(2) . ?
B1 C40 1.671(2) . ?
B1 C42 1.681(2) . ?
C1 O1 1.1460(19) . ?
C2 O2 1.153(2) . ?
C3 O3 1.146(2) . ?
C4 C9 1.386(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.387(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(2) . ?
C10 C15 1.396(2) . ?
C11 C12 1.393(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.387(2) . ?
C16 C17 1.401(2) . ?
C17 C18 1.391(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(2) . ?
C22 C27 1.393(2) . ?
C23 C24 1.391(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.389(2) . ?
C28 C29 1.394(2) . ?
C29 C30 1.390(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(2) . ?
C34 C39 1.398(2) . ?
C35 C36 1.395(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.400(2) . ?
C43 C44 1.406(2) . ?
C44 C45 1.391(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.401(2) . ?
C45 C49 1.509(2) . ?
C46 C47 1.389(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.398(2) . ?
C47 C50 1.515(2) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O101 C104 1.453(5) . ?
O101 C101 1.454(5) . ?
C101 C102 1.492(6) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.525(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.494(6) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 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
C2 Cr1 C3 79.00(7) . . ?
C2 Cr1 C1 95.65(7) . . ?
C3 Cr1 C1 81.72(7) . . ?
C2 Cr1 P3 175.84(5) . . ?
C3 Cr1 P3 100.76(5) . . ?
C1 Cr1 P3 88.40(5) . . ?
C2 Cr1 P2 91.70(5) . . ?
C3 Cr1 P2 96.76(5) . . ?
C1 Cr1 P2 172.05(5) . . ?
P3 Cr1 P2 84.203(16) . . ?
C2 Cr1 P1 92.51(5) . . ?
C3 Cr1 P1 170.44(5) . . ?
C1 Cr1 P1 94.90(5) . . ?
P3 Cr1 P1 88.031(16) . . ?
P2 Cr1 P1 87.784(17) . . ?
C40 P1 C10 108.14(7) . . ?
C40 P1 C4 103.72(8) . . ?
C10 P1 C4 96.18(7) . . ?
C40 P1 Cr1 110.37(6) . . ?
C10 P1 Cr1 115.32(6) . . ?
C4 P1 Cr1 121.52(5) . . ?
C41 P2 C22 108.10(8) . . ?
C41 P2 C16 104.81(7) . . ?
C22 P2 C16 98.18(7) . . ?
C41 P2 Cr1 114.17(5) . . ?
C22 P2 Cr1 112.38(5) . . ?
C16 P2 Cr1 117.69(5) . . ?
C42 P3 C28 106.48(8) . . ?
C42 P3 C34 107.61(8) . . ?
C28 P3 C34 98.64(7) . . ?
C42 P3 Cr1 110.45(5) . . ?
C28 P3 Cr1 117.47(6) . . ?
C34 P3 Cr1 115.14(5) . . ?
C43 B1 C41 110.81(13) . . ?
C43 B1 C40 110.56(13) . . ?
C41 B1 C40 109.40(13) . . ?
C43 B1 C42 103.69(13) . . ?
C41 B1 C42 111.70(13) . . ?
C40 B1 C42 110.60(12) . . ?
O1 C1 Cr1 175.04(15) . . ?
O2 C2 Cr1 173.03(14) . . ?
O3 C3 Cr1 173.79(15) . . ?
C9 C4 C5 118.43(15) . . ?
C9 C4 P1 122.69(13) . . ?
C5 C4 P1 118.74(12) . . ?
C6 C5 C4 121.02(16) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 119.91(18) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 119.68(16) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 120.27(16) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C4 C9 C8 120.68(16) . . ?
C4 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C15 118.99(15) . . ?
C11 C10 P1 122.42(12) . . ?
C15 C10 P1 118.39(12) . . ?
C10 C11 C12 120.36(16) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.33(17) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.62(16) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 120.16(16) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 120.53(16) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
C21 C16 C17 118.40(15) . . ?
C21 C16 P2 122.37(12) . . ?
C17 C16 P2 119.21(13) . . ?
C18 C17 C16 120.20(17) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C19 C18 C17 120.50(17) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C18 119.80(16) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 119.89(17) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C16 C21 C20 121.18(16) . . ?
C16 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C23 C22 C27 118.59(16) . . ?
C23 C22 P2 124.01(14) . . ?
C27 C22 P2 117.38(13) . . ?
C22 C23 C24 120.10(18) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.77(18) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 119.66(18) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 119.58(18) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C22 121.26(18) . . ?
C26 C27 H27A 119.4 . . ?
C22 C27 H27A 119.4 . . ?
C33 C28 C29 118.09(16) . . ?
C33 C28 P3 120.58(12) . . ?
C29 C28 P3 121.03(13) . . ?
C30 C29 C28 120.67(18) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C31 C30 C29 120.50(18) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C32 C31 C30 119.45(17) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C31 C32 C33 119.97(18) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 C32 121.30(17) . . ?
C28 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C39 118.93(15) . . ?
C35 C34 P3 122.20(13) . . ?
C39 C34 P3 118.79(13) . . ?
C34 C35 C36 120.00(17) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.62(18) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C36 119.82(16) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 119.98(18) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C34 120.55(17) . . ?
C38 C39 H39A 119.7 . . ?
C34 C39 H39A 119.7 . . ?
B1 C40 P1 114.66(11) . . ?
B1 C40 H40A 108.6 . . ?
P1 C40 H40A 108.6 . . ?
B1 C40 H40B 108.6 . . ?
P1 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
B1 C41 P2 113.86(11) . . ?
B1 C41 H41A 108.8 . . ?
P2 C41 H41A 108.8 . . ?
B1 C41 H41B 108.8 . . ?
P2 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
B1 C42 P3 115.21(11) . . ?
B1 C42 H42A 108.5 . . ?
P3 C42 H42A 108.5 . . ?
B1 C42 H42B 108.5 . . ?
P3 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C48 C43 C44 115.59(15) . . ?
C48 C43 B1 123.49(15) . . ?
C44 C43 B1 120.53(14) . . ?
C45 C44 C43 123.51(15) . . ?
C45 C44 H44A 118.2 . . ?
C43 C44 H44A 118.2 . . ?
C44 C45 C46 118.20(16) . . ?
C44 C45 C49 121.26(16) . . ?
C46 C45 C49 120.54(16) . . ?
C47 C46 C45 120.87(16) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C46 C47 C48 118.75(16) . . ?
C46 C47 C50 120.69(16) . . ?
C48 C47 C50 120.56(16) . . ?
C47 C48 C43 123.01(16) . . ?
C47 C48 H48A 118.5 . . ?
C43 C48 H48A 118.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C104 O101 C101 107.3(5) . . ?
O101 C101 C102 106.5(5) . . ?
O101 C101 H10C 110.4 . . ?
C102 C101 H10C 110.4 . . ?
O101 C101 H10D 110.4 . . ?
C102 C101 H10D 110.4 . . ?
H10C C101 H10D 108.6 . . ?
C101 C102 C103 102.0(4) . . ?
C101 C102 H10A 111.4 . . ?
C103 C102 H10A 111.4 . . ?
C101 C102 H10B 111.4 . . ?
C103 C102 H10B 111.4 . . ?
H10A C102 H10B 109.2 . . ?
C104 C103 C102 100.9(4) . . ?
C104 C103 H10G 111.6 . . ?
C102 C103 H10G 111.6 . . ?
C104 C103 H10H 111.6 . . ?
C102 C103 H10H 111.6 . . ?
H10G C103 H10H 109.4 . . ?
O101 C104 C103 106.8(5) . . ?
O101 C104 H10E 110.4 . . ?
C103 C104 H10E 110.4 . . ?
O101 C104 H10F 110.4 . . ?
C103 C104 H10F 110.4 . . ?
H10E C104 H10F 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C9 128.50(14) . . . . ?
C10 P1 C4 C9 -121.08(14) . . . . ?
Cr1 P1 C4 C9 3.74(17) . . . . ?
C40 P1 C4 C5 -55.75(15) . . . . ?
C10 P1 C4 C5 54.66(15) . . . . ?
Cr1 P1 C4 C5 179.48(12) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
P1 C4 C5 C6 -175.68(15) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
P1 C4 C9 C8 176.16(13) . . . . ?
C7 C8 C9 C4 -1.1(3) . . . . ?
C40 P1 C10 C11 5.01(17) . . . . ?
C4 P1 C10 C11 -101.64(15) . . . . ?
Cr1 P1 C10 C11 129.09(14) . . . . ?
C40 P1 C10 C15 179.73(13) . . . . ?
C4 P1 C10 C15 73.08(14) . . . . ?
Cr1 P1 C10 C15 -56.19(14) . . . . ?
C15 C10 C11 C12 0.2(3) . . . . ?
P1 C10 C11 C12 174.92(15) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C11 C10 C15 C14 0.1(3) . . . . ?
P1 C10 C15 C14 -174.84(14) . . . . ?
C41 P2 C16 C21 116.12(15) . . . . ?
C22 P2 C16 C21 -132.62(15) . . . . ?
Cr1 P2 C16 C21 -11.97(17) . . . . ?
C41 P2 C16 C17 -65.54(16) . . . . ?
C22 P2 C16 C17 45.72(16) . . . . ?
Cr1 P2 C16 C17 166.37(12) . . . . ?
C21 C16 C17 C18 1.6(3) . . . . ?
P2 C16 C17 C18 -176.76(15) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C17 C16 C21 C20 -1.8(3) . . . . ?
P2 C16 C21 C20 176.60(14) . . . . ?
C19 C20 C21 C16 0.3(3) . . . . ?
C41 P2 C22 C23 -13.03(16) . . . . ?
C16 P2 C22 C23 -121.61(15) . . . . ?
Cr1 P2 C22 C23 113.86(14) . . . . ?
C41 P2 C22 C27 165.09(13) . . . . ?
C16 P2 C22 C27 56.51(14) . . . . ?
Cr1 P2 C22 C27 -68.01(14) . . . . ?
C27 C22 C23 C24 -0.1(3) . . . . ?
P2 C22 C23 C24 178.01(14) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 C22 -2.3(3) . . . . ?
C23 C22 C27 C26 2.1(3) . . . . ?
P2 C22 C27 C26 -176.17(15) . . . . ?
C42 P3 C28 C33 162.62(13) . . . . ?
C34 P3 C28 C33 -86.02(14) . . . . ?
Cr1 P3 C28 C33 38.26(15) . . . . ?
C42 P3 C28 C29 -23.81(15) . . . . ?
C34 P3 C28 C29 87.54(14) . . . . ?
Cr1 P3 C28 C29 -148.17(12) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
P3 C28 C29 C30 -172.58(14) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
C29 C28 C33 C32 -0.7(2) . . . . ?
P3 C28 C33 C32 173.05(14) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
C42 P3 C34 C35 -12.52(16) . . . . ?
C28 P3 C34 C35 -122.97(14) . . . . ?
Cr1 P3 C34 C35 111.11(13) . . . . ?
C42 P3 C34 C39 170.78(13) . . . . ?
C28 P3 C34 C39 60.34(14) . . . . ?
Cr1 P3 C34 C39 -65.59(14) . . . . ?
C39 C34 C35 C36 1.9(2) . . . . ?
P3 C34 C35 C36 -174.77(13) . . . . ?
C34 C35 C36 C37 -3.1(3) . . . . ?
C35 C36 C37 C38 1.5(3) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
C37 C38 C39 C34 -2.5(3) . . . . ?
C35 C34 C39 C38 0.9(3) . . . . ?
P3 C34 C39 C38 177.68(14) . . . . ?
C43 B1 C40 P1 148.52(11) . . . . ?
C41 B1 C40 P1 -89.19(13) . . . . ?
C42 B1 C40 P1 34.25(17) . . . . ?
C10 P1 C40 B1 166.65(11) . . . . ?
C4 P1 C40 B1 -92.01(12) . . . . ?
Cr1 P1 C40 B1 39.66(12) . . . . ?
C43 B1 C41 P2 166.36(11) . . . . ?
C40 B1 C41 P2 44.21(15) . . . . ?
C42 B1 C41 P2 -78.58(15) . . . . ?
C22 P2 C41 B1 156.47(11) . . . . ?
C16 P2 C41 B1 -99.58(12) . . . . ?
Cr1 P2 C41 B1 30.62(13) . . . . ?
C43 B1 C42 P3 155.77(11) . . . . ?
C41 B1 C42 P3 36.40(16) . . . . ?
C40 B1 C42 P3 -85.70(15) . . . . ?
C28 P3 C42 B1 -87.21(12) . . . . ?
C34 P3 C42 B1 167.82(11) . . . . ?
Cr1 P3 C42 B1 41.38(12) . . . . ?
C41 B1 C43 C48 12.6(2) . . . . ?
C40 B1 C43 C48 134.03(15) . . . . ?
C42 B1 C43 C48 -107.41(17) . . . . ?
C41 B1 C43 C44 -174.94(14) . . . . ?
C40 B1 C43 C44 -53.48(19) . . . . ?
C42 B1 C43 C44 65.08(18) . . . . ?
C48 C43 C44 C45 1.6(2) . . . . ?
B1 C43 C44 C45 -171.43(14) . . . . ?
C43 C44 C45 C46 0.6(2) . . . . ?
C43 C44 C45 C49 -179.32(15) . . . . ?
C44 C45 C46 C47 -2.6(2) . . . . ?
C49 C45 C46 C47 177.26(15) . . . . ?
C45 C46 C47 C48 2.4(2) . . . . ?
C45 C46 C47 C50 -177.48(16) . . . . ?
C46 C47 C48 C43 0.0(2) . . . . ?
C50 C47 C48 C43 179.84(16) . . . . ?
C44 C43 C48 C47 -1.9(2) . . . . ?
B1 C43 C48 C47 170.92(15) . . . . ?
C104 O101 C101 C102 -11.5(18) . . . . ?
O101 C101 C102 C103 32.3(14) . . . . ?
C101 C102 C103 C104 -39.8(9) . . . . ?
C101 O101 C104 C103 -14.8(17) . . . . ?
C102 C103 C104 O101 34.1(12) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.060

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT919_17199z              
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1 Check
RESPONSE: ... Yeah, that's probably correct.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17200z
_database_code_depnum_ccdc_archive 'CCDC 1951033'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Cr(CO)3(PhBPPh3)
_chemical_name_common            17200z
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H41 B Cr O3 P3'
_chemical_formula_sum            'C48 H41 B Cr O3 P3'
_chemical_formula_weight         821.53

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.532(4)
_cell_length_b                   17.887(4)
_cell_length_c                   19.008(6)
_cell_angle_alpha                76.936(6)
_cell_angle_beta                 76.136(5)
_cell_angle_gamma                89.780(5)
_cell_volume                     4024(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2989
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.23

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   0.445188
_exptl_transmission_factor_max   0.493516
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.446
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445188
_exptl_absorpt_correction_T_max  0.493516
_exptl_absorpt_process_details   'TWINABS-2012/1 (Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer / Macalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19846
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19846
_reflns_number_gt                15742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.

 Cell for domain  1:   12.531   17.882   19.019    76.79    76.16    89.84

 Orientation matrix: -0.00849863 -0.02120429  0.05457512
                      0.08167794  0.00468938 -0.00750435
                     -0.00569289  0.05327328  0.00826954

 
   304 reflections within tolerance assigned to domain  1,
   304 of them exclusively;    58 reflections not yet assigned to a domain

 ----------------------------------------------------------------------------

 Cell for domain  2:   12.531   17.882   19.019    76.79    76.16    89.84

 Orientation matrix:  0.00856276  0.00527614 -0.05457983
                     -0.08166744  0.00140041  0.00745556
                      0.00574711  0.05727003 -0.00828256

 Rotated from first domain by 179.9 degrees about
 reciprocal axis  0.002  1.000  0.243  and real axis  0.000  1.000  0.000

 Twin law to convert hkl from first to     -1.000   0.004   0.001
 this domain (SHELXL TWIN matrix):          0.001   1.000   0.000
                                           -0.001   0.486  -1.000


   221 reflections within tolerance assigned to domain  2,
    55 of them exclusively;     3 reflections not yet assigned to a domain

 ----------------------------------------------------------------------------
 Matrices from finAL refinement:

TITLE  Integration of Cr(CO)3(PhBP3             
CHEM   C48H41BO3P3Cr                                                                    
CELL     12.5324   17.8867   19.0085   76.9361   76.1359   89.7803   4024.085 
CELLSD    0.0040    0.0040    0.0058    0.0056    0.0053    0.0049     3.255 
ORT1    -8.4630353e-003 -2.1064889e-002  5.4567516e-002 
ORT2     8.1670105e-002  4.6108533e-003 -7.5269146e-003 
ORT3    -5.6895064e-003  5.3275790e-002  8.2925083e-003 
ZEROS   0.0000000 -0.0027070  0.0383446   -0.0037   -0.0330   -0.0669 
CELL2    12.5324   17.8867   19.0085   76.9361   76.1359   89.7803   4024.085 
CELLSD2   0.0000    0.0000    0.0000    0.0000    0.0000    0.0000     0.000 
ORT12    8.6530261e-003  5.2402276e-003 -5.4603461e-002 
ORT22   -8.1654906e-002  1.4115862e-003  7.4138003e-003 
ORT32    5.6214924e-003  5.7217538e-002 -8.1566749e-003 
ZEROS2  0.0000000 -0.0027070  0.0383446    0.0702    0.0005   -0.0160 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+5.2372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19846
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.03722(4) 0.42728(3) 0.69296(3) 0.01137(11) Uani 1 1 d . . . . .
P1A P 0.15022(7) 0.32373(5) 0.73986(5) 0.01256(17) Uani 1 1 d . . . . .
P2A P 0.00852(7) 0.46726(5) 0.81152(5) 0.01166(16) Uani 1 1 d . . . . .
P3A P 0.20230(7) 0.51010(5) 0.65263(5) 0.01176(17) Uani 1 1 d . . . . .
B1A B 0.2486(3) 0.4395(2) 0.7970(2) 0.0137(7) Uani 1 1 d . . . . .
C1A C -0.0871(3) 0.3584(2) 0.7236(2) 0.0254(8) Uani 1 1 d . . . . .
O1A O -0.1642(3) 0.3190(2) 0.73539(17) 0.0545(10) Uani 1 1 d . . . . .
C2A C -0.0439(3) 0.5037(2) 0.6481(2) 0.0236(8) Uani 1 1 d . . . . .
O2A O -0.0955(3) 0.5458(2) 0.61683(17) 0.0514(10) Uani 1 1 d . . . . .
C3A C 0.0573(3) 0.4044(2) 0.5986(2) 0.0255(8) Uani 1 1 d . . . . .
O3A O 0.0590(3) 0.39212(18) 0.54169(17) 0.0508(10) Uani 1 1 d . . . . .
C4A C 0.2665(3) 0.30122(19) 0.66953(19) 0.0154(7) Uani 1 1 d . . . . .
C5A C 0.2460(3) 0.2801(2) 0.6077(2) 0.0205(8) Uani 1 1 d . . . . .
H5AA H 0.1728 0.2790 0.6020 0.025 Uiso 1 1 calc R U . . .
C6A C 0.3313(3) 0.2607(2) 0.5542(2) 0.0296(9) Uani 1 1 d . . . . .
H6AA H 0.3161 0.2463 0.5123 0.036 Uiso 1 1 calc R U . . .
C7A C 0.4386(3) 0.2623(2) 0.5619(2) 0.0305(9) Uani 1 1 d . . . . .
H7AA H 0.4970 0.2497 0.5251 0.037 Uiso 1 1 calc R U . . .
C8A C 0.4601(3) 0.2824(2) 0.6235(2) 0.0278(9) Uani 1 1 d . . . . .
H8AA H 0.5334 0.2833 0.6290 0.033 Uiso 1 1 calc R U . . .
C9A C 0.3746(3) 0.3015(2) 0.6775(2) 0.0205(8) Uani 1 1 d . . . . .
H9AA H 0.3899 0.3147 0.7198 0.025 Uiso 1 1 calc R U . . .
C10A C 0.0830(3) 0.22753(19) 0.78336(19) 0.0161(7) Uani 1 1 d . . . . .
C11A C 0.1295(3) 0.1607(2) 0.7676(2) 0.0281(9) Uani 1 1 d . . . . .
H11A H 0.1969 0.1640 0.7310 0.034 Uiso 1 1 calc R U . . .
C12A C 0.0783(3) 0.0887(2) 0.8050(3) 0.0340(10) Uani 1 1 d . . . . .
H12A H 0.1108 0.0436 0.7934 0.041 Uiso 1 1 calc R U . . .
C13A C -0.0188(3) 0.0829(2) 0.8587(2) 0.0214(8) Uani 1 1 d . . . . .
H13A H -0.0534 0.0339 0.8844 0.026 Uiso 1 1 calc R U . . .
C14A C -0.0657(3) 0.1490(2) 0.8751(2) 0.0272(9) Uani 1 1 d . . . . .
H14A H -0.1329 0.1455 0.9119 0.033 Uiso 1 1 calc R U . . .
C15A C -0.0143(3) 0.2207(2) 0.8375(2) 0.0241(8) Uani 1 1 d . . . . .
H15A H -0.0468 0.2657 0.8494 0.029 Uiso 1 1 calc R U . . .
C16A C -0.0732(2) 0.39707(18) 0.89209(18) 0.0128(6) Uani 1 1 d . . . . .
C17A C -0.1797(3) 0.3749(2) 0.8901(2) 0.0185(7) Uani 1 1 d . . . . .
H17A H -0.2076 0.3983 0.8485 0.022 Uiso 1 1 calc R U . . .
C18A C -0.2450(3) 0.3195(2) 0.9471(2) 0.0224(8) Uani 1 1 d . . . . .
H18A H -0.3160 0.3045 0.9439 0.027 Uiso 1 1 calc R U . . .
C19A C -0.2061(3) 0.2860(2) 1.0091(2) 0.0220(7) Uani 1 1 d . . . . .
H19A H -0.2498 0.2475 1.0482 0.026 Uiso 1 1 calc R U . . .
C20A C -0.1027(3) 0.3097(2) 1.01335(19) 0.0204(7) Uani 1 1 d . . . . .
H20A H -0.0769 0.2884 1.0563 0.025 Uiso 1 1 calc R U . . .
C21A C -0.0369(3) 0.3640(2) 0.95536(19) 0.0178(7) Uani 1 1 d . . . . .
H21A H 0.0340 0.3790 0.9589 0.021 Uiso 1 1 calc R U . . .
C22A C -0.0728(2) 0.55146(19) 0.82522(18) 0.0138(6) Uani 1 1 d . . . . .
C23A C -0.1668(3) 0.5654(2) 0.79816(19) 0.0171(7) Uani 1 1 d . . . . .
H23A H -0.1878 0.5324 0.7704 0.020 Uiso 1 1 calc R U . . .
C24A C -0.2302(3) 0.6273(2) 0.8115(2) 0.0232(8) Uani 1 1 d . . . . .
H24A H -0.2943 0.6362 0.7930 0.028 Uiso 1 1 calc R U . . .
C25A C -0.1997(3) 0.6760(2) 0.8516(2) 0.0250(8) Uani 1 1 d . . . . .
H25A H -0.2425 0.7184 0.8605 0.030 Uiso 1 1 calc R U . . .
C26A C -0.1068(3) 0.6623(2) 0.8785(2) 0.0244(8) Uani 1 1 d . . . . .
H26A H -0.0855 0.6957 0.9058 0.029 Uiso 1 1 calc R U . . .
C27A C -0.0437(3) 0.5998(2) 0.8662(2) 0.0194(7) Uani 1 1 d . . . . .
H27A H 0.0193 0.5904 0.8859 0.023 Uiso 1 1 calc R U . . .
C28A C 0.1941(3) 0.61396(19) 0.64891(19) 0.0148(7) Uani 1 1 d . . . . .
C29A C 0.0969(3) 0.6493(2) 0.66951(19) 0.0176(7) Uani 1 1 d . . . . .
H29A H 0.0294 0.6193 0.6881 0.021 Uiso 1 1 calc R U . . .
C30A C 0.0970(3) 0.7289(2) 0.6632(2) 0.0209(8) Uani 1 1 d . . . . .
H30A H 0.0299 0.7524 0.6785 0.025 Uiso 1 1 calc R U . . .
C31A C 0.1951(3) 0.7736(2) 0.6346(2) 0.0225(8) Uani 1 1 d . . . . .
H31A H 0.1954 0.8276 0.6299 0.027 Uiso 1 1 calc R U . . .
C32A C 0.2916(3) 0.7384(2) 0.6133(2) 0.0223(8) Uani 1 1 d . . . . .
H32A H 0.3588 0.7687 0.5938 0.027 Uiso 1 1 calc R U . . .
C33A C 0.2925(3) 0.6595(2) 0.6198(2) 0.0179(7) Uani 1 1 d . . . . .
H33A H 0.3598 0.6364 0.6046 0.021 Uiso 1 1 calc R U . . .
C34A C 0.2659(3) 0.51815(19) 0.55343(19) 0.0138(7) Uani 1 1 d . . . . .
C35A C 0.2218(3) 0.5694(2) 0.5017(2) 0.0196(8) Uani 1 1 d . . . . .
H35A H 0.1615 0.5985 0.5187 0.024 Uiso 1 1 calc R U . . .
C36A C 0.2653(3) 0.5782(2) 0.4260(2) 0.0273(9) Uani 1 1 d . . . . .
H36A H 0.2352 0.6134 0.3914 0.033 Uiso 1 1 calc R U . . .
C37A C 0.3531(3) 0.5354(2) 0.4004(2) 0.0269(9) Uani 1 1 d . . . . .
H37A H 0.3839 0.5421 0.3485 0.032 Uiso 1 1 calc R U . . .
C38A C 0.3950(3) 0.4831(2) 0.4513(2) 0.0252(8) Uani 1 1 d . . . . .
H38A H 0.4536 0.4528 0.4340 0.030 Uiso 1 1 calc R U . . .
C39A C 0.3524(3) 0.4743(2) 0.5274(2) 0.0187(7) Uani 1 1 d . . . . .
H39A H 0.3821 0.4384 0.5618 0.022 Uiso 1 1 calc R U . . .
C40A C 0.2089(3) 0.34741(19) 0.81067(19) 0.0145(7) Uani 1 1 d . . . . .
H40A H 0.1540 0.3323 0.8591 0.017 Uiso 1 1 calc R U . . .
H40B H 0.2734 0.3160 0.8144 0.017 Uiso 1 1 calc R U . . .
C41A C 0.1399(2) 0.48751(18) 0.82997(18) 0.0128(6) Uani 1 1 d . . . . .
H41A H 0.1593 0.5431 0.8096 0.015 Uiso 1 1 calc R U . . .
H41D H 0.1290 0.4777 0.8847 0.015 Uiso 1 1 calc R U . . .
C42A C 0.3027(2) 0.4809(2) 0.70751(18) 0.0142(7) Uani 1 1 d . . . . .
H42A H 0.3514 0.4445 0.6848 0.017 Uiso 1 1 calc R U . . .
H42B H 0.3490 0.5267 0.7046 0.017 Uiso 1 1 calc R U . . .
C43A C 0.3415(3) 0.44160(19) 0.8446(2) 0.0152(7) Uani 1 1 d . . . . .
C44A C 0.3148(3) 0.4225(2) 0.9224(2) 0.0219(8) Uani 1 1 d . . . . .
H44A H 0.2398 0.4106 0.9482 0.026 Uiso 1 1 calc R U . . .
C45A C 0.3935(3) 0.4201(2) 0.9641(2) 0.0269(8) Uani 1 1 d . . . . .
H45A H 0.3714 0.4073 1.0169 0.032 Uiso 1 1 calc R U . . .
C46A C 0.5033(3) 0.4362(2) 0.9283(2) 0.0252(8) Uani 1 1 d . . . . .
H46A H 0.5572 0.4346 0.9561 0.030 Uiso 1 1 calc R U . . .
C47A C 0.5336(3) 0.4549(2) 0.8513(2) 0.0247(8) Uani 1 1 d . . . . .
H47A H 0.6089 0.4660 0.8260 0.030 Uiso 1 1 calc R U . . .
C48A C 0.4538(3) 0.4575(2) 0.8108(2) 0.0192(7) Uani 1 1 d . . . . .
H48A H 0.4766 0.4707 0.7579 0.023 Uiso 1 1 calc R U . . .
Cr1B Cr 0.53694(4) 0.97646(3) 0.68939(3) 0.01106(11) Uani 1 1 d . . . . .
P1B P 0.51179(6) 0.87755(5) 0.80617(5) 0.01100(16) Uani 1 1 d . . . . .
P2B P 0.70562(7) 0.91583(5) 0.64889(5) 0.01220(17) Uani 1 1 d . . . . .
P3B P 0.64333(7) 1.05882(5) 0.73846(5) 0.01234(17) Uani 1 1 d . . . . .
B1B B 0.7478(3) 0.9154(2) 0.7940(2) 0.0144(7) Uani 1 1 d . . . . .
C1B C 0.4500(3) 0.9248(2) 0.6458(2) 0.0230(8) Uani 1 1 d . . . . .
O1B O 0.3904(3) 0.90046(19) 0.61810(17) 0.0419(8) Uani 1 1 d . . . . .
C2B C 0.5654(3) 1.0460(2) 0.5945(2) 0.0243(8) Uani 1 1 d . . . . .
O2B O 0.5752(3) 1.08593(18) 0.53753(17) 0.0440(8) Uani 1 1 d . . . . .
C3B C 0.4061(3) 1.0248(2) 0.7191(2) 0.0223(8) Uani 1 1 d . . . . .
O3B O 0.3245(2) 1.0541(2) 0.72955(17) 0.0416(8) Uani 1 1 d . . . . .
C4B C 0.4286(2) 0.90689(18) 0.88820(18) 0.0134(6) Uani 1 1 d . . . . .
C5B C 0.3225(3) 0.9308(2) 0.8861(2) 0.0170(7) Uani 1 1 d . . . . .
H5BA H 0.2948 0.9292 0.8441 0.020 Uiso 1 1 calc R U . . .
C6B C 0.2575(3) 0.9569(2) 0.9452(2) 0.0195(7) Uani 1 1 d . . . . .
H6BA H 0.1865 0.9744 0.9428 0.023 Uiso 1 1 calc R U . . .
C7B C 0.2964(3) 0.9574(2) 1.0071(2) 0.0215(7) Uani 1 1 d . . . . .
H7BA H 0.2529 0.9763 1.0469 0.026 Uiso 1 1 calc R U . . .
C8B C 0.3985(3) 0.9303(2) 1.0110(2) 0.0224(7) Uani 1 1 d . . . . .
H8BA H 0.4237 0.9286 1.0547 0.027 Uiso 1 1 calc R U . . .
C9B C 0.4652(3) 0.9054(2) 0.95150(19) 0.0177(7) Uani 1 1 d . . . . .
H9BA H 0.5358 0.8875 0.9545 0.021 Uiso 1 1 calc R U . . .
C10B C 0.4360(3) 0.78572(19) 0.81777(18) 0.0136(6) Uani 1 1 d . . . . .
C11B C 0.3409(3) 0.7828(2) 0.79175(18) 0.0157(7) Uani 1 1 d . . . . .
H11B H 0.3149 0.8289 0.7672 0.019 Uiso 1 1 calc R U . . .
C12B C 0.2843(3) 0.7130(2) 0.8015(2) 0.0218(8) Uani 1 1 d . . . . .
H12B H 0.2199 0.7116 0.7836 0.026 Uiso 1 1 calc R U . . .
C13B C 0.3220(3) 0.6455(2) 0.8375(2) 0.0244(8) Uani 1 1 d . . . . .
H13B H 0.2837 0.5979 0.8435 0.029 Uiso 1 1 calc R U . . .
C14B C 0.4147(3) 0.6469(2) 0.8646(2) 0.0217(8) Uani 1 1 d . . . . .
H14B H 0.4402 0.6006 0.8891 0.026 Uiso 1 1 calc R U . . .
C15B C 0.4706(3) 0.7172(2) 0.8554(2) 0.0165(7) Uani 1 1 d . . . . .
H15B H 0.5332 0.7184 0.8752 0.020 Uiso 1 1 calc R U . . .
C16B C 0.6996(3) 0.81397(19) 0.64558(18) 0.0142(7) Uani 1 1 d . . . . .
C17B C 0.6022(3) 0.7696(2) 0.66202(19) 0.0171(7) Uani 1 1 d . . . . .
H17B H 0.5338 0.7916 0.6770 0.021 Uiso 1 1 calc R U . . .
C18B C 0.6042(3) 0.6931(2) 0.6567(2) 0.0218(8) Uani 1 1 d . . . . .
H18B H 0.5371 0.6630 0.6695 0.026 Uiso 1 1 calc R U . . .
C19B C 0.7024(3) 0.6608(2) 0.6330(2) 0.0244(8) Uani 1 1 d . . . . .
H19B H 0.7030 0.6087 0.6295 0.029 Uiso 1 1 calc R U . . .
C20B C 0.8009(3) 0.7050(2) 0.6143(2) 0.0224(8) Uani 1 1 d . . . . .
H20B H 0.8689 0.6835 0.5972 0.027 Uiso 1 1 calc R U . . .
C21B C 0.7989(3) 0.7805(2) 0.6210(2) 0.0188(7) Uani 1 1 d . . . . .
H21B H 0.8662 0.8103 0.6086 0.023 Uiso 1 1 calc R U . . .
C22B C 0.7716(3) 0.9559(2) 0.55002(19) 0.0165(7) Uani 1 1 d . . . . .
C23B C 0.7343(3) 0.9276(2) 0.4970(2) 0.0220(8) Uani 1 1 d . . . . .
H23B H 0.6766 0.8887 0.5130 0.026 Uiso 1 1 calc R U . . .
C24B C 0.7799(3) 0.9551(2) 0.4215(2) 0.0285(9) Uani 1 1 d . . . . .
H24B H 0.7545 0.9348 0.3860 0.034 Uiso 1 1 calc R U . . .
C25B C 0.8628(3) 1.0125(2) 0.3984(2) 0.0293(9) Uani 1 1 d . . . . .
H25B H 0.8951 1.0315 0.3468 0.035 Uiso 1 1 calc R U . . .
C26B C 0.8987(3) 1.0424(2) 0.4497(2) 0.0270(9) Uani 1 1 d . . . . .
H26B H 0.9548 1.0825 0.4333 0.032 Uiso 1 1 calc R U . . .
C27B C 0.8533(3) 1.0143(2) 0.5260(2) 0.0208(8) Uani 1 1 d . . . . .
H27B H 0.8783 1.0353 0.5612 0.025 Uiso 1 1 calc R U . . .
C28B C 0.7591(3) 1.1171(2) 0.67031(19) 0.0157(7) Uani 1 1 d . . . . .
C29B C 0.7378(3) 1.1701(2) 0.6092(2) 0.0214(8) Uani 1 1 d . . . . .
H29B H 0.6646 1.1745 0.6036 0.026 Uiso 1 1 calc R U . . .
C30B C 0.8225(3) 1.2164(2) 0.5569(2) 0.0292(9) Uani 1 1 d . . . . .
H30B H 0.8072 1.2518 0.5155 0.035 Uiso 1 1 calc R U . . .
C31B C 0.9292(3) 1.2107(2) 0.5650(2) 0.0321(10) Uani 1 1 d . . . . .
H31B H 0.9873 1.2417 0.5287 0.038 Uiso 1 1 calc R U . . .
C32B C 0.9514(3) 1.1602(2) 0.6253(2) 0.0281(9) Uani 1 1 d . . . . .
H32B H 1.0247 1.1569 0.6308 0.034 Uiso 1 1 calc R U . . .
C33B C 0.8672(3) 1.1141(2) 0.6782(2) 0.0193(7) Uani 1 1 d . . . . .
H33B H 0.8832 1.0801 0.7202 0.023 Uiso 1 1 calc R U . . .
C34B C 0.5724(3) 1.13232(19) 0.78349(19) 0.0146(7) Uani 1 1 d . . . . .
C35B C 0.4670(3) 1.1155(2) 0.83063(19) 0.0192(7) Uani 1 1 d . . . . .
H35B H 0.4298 1.0676 0.8361 0.023 Uiso 1 1 calc R U . . .
C36B C 0.4159(3) 1.1684(2) 0.8696(2) 0.0222(8) Uani 1 1 d . . . . .
H36B H 0.3442 1.1561 0.9014 0.027 Uiso 1 1 calc R U . . .
C37B C 0.4679(3) 1.2383(2) 0.8627(2) 0.0245(8) Uani 1 1 d . . . . .
H37B H 0.4322 1.2744 0.8888 0.029 Uiso 1 1 calc R U . . .
C38B C 0.5733(3) 1.2552(2) 0.8169(2) 0.0284(9) Uani 1 1 d . . . . .
H38B H 0.6105 1.3029 0.8124 0.034 Uiso 1 1 calc R U . . .
C39B C 0.6247(3) 1.2026(2) 0.7776(2) 0.0250(8) Uani 1 1 d . . . . .
H39B H 0.6967 1.2150 0.7462 0.030 Uiso 1 1 calc R U . . .
C40B C 0.6441(2) 0.84940(18) 0.82438(18) 0.0126(6) Uani 1 1 d . . . . .
H40C H 0.6332 0.8310 0.8789 0.015 Uiso 1 1 calc R U . . .
H40D H 0.6667 0.8052 0.8019 0.015 Uiso 1 1 calc R U . . .
C41B C 0.8046(3) 0.9193(2) 0.70465(18) 0.0142(7) Uani 1 1 d . . . . .
H41B H 0.8530 0.8757 0.7012 0.017 Uiso 1 1 calc R U . . .
H41C H 0.8513 0.9674 0.6832 0.017 Uiso 1 1 calc R U . . .
C42B C 0.7037(3) 1.00041(19) 0.80862(18) 0.0144(7) Uani 1 1 d . . . . .
H42C H 0.7668 1.0306 0.8132 0.017 Uiso 1 1 calc R U . . .
H42D H 0.6485 0.9910 0.8570 0.017 Uiso 1 1 calc R U . . .
C43B C 0.8394(3) 0.89197(18) 0.84296(19) 0.0146(7) Uani 1 1 d . . . . .
C44B C 0.9522(3) 0.8893(2) 0.8118(2) 0.0212(8) Uani 1 1 d . . . . .
H44B H 0.9775 0.8977 0.7592 0.025 Uiso 1 1 calc R U . . .
C45B C 1.0285(3) 0.8747(2) 0.8551(2) 0.0250(8) Uani 1 1 d . . . . .
H45B H 1.1042 0.8729 0.8316 0.030 Uiso 1 1 calc R U . . .
C46B C 0.9962(3) 0.8629(2) 0.9312(2) 0.0262(9) Uani 1 1 d . . . . .
H46B H 1.0489 0.8542 0.9603 0.031 Uiso 1 1 calc R U . . .
C47B C 0.8851(3) 0.8638(2) 0.9650(2) 0.0253(8) Uani 1 1 d . . . . .
H47B H 0.8609 0.8547 1.0177 0.030 Uiso 1 1 calc R U . . .
C48B C 0.8092(3) 0.8782(2) 0.9212(2) 0.0210(8) Uani 1 1 d . . . . .
H48B H 0.7336 0.8787 0.9453 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1A C2A 1.873(4) . ?
Cr1A C1A 1.882(4) . ?
Cr1A C3A 1.888(4) . ?
Cr1A P3A 2.4109(11) . ?
Cr1A P2A 2.4613(12) . ?
Cr1A P1A 2.4636(11) . ?
P1A C40A 1.807(3) . ?
P1A C4A 1.838(3) . ?
P1A C10A 1.841(3) . ?
P2A C41A 1.817(3) . ?
P2A C16A 1.833(3) . ?
P2A C22A 1.847(3) . ?
P3A C42A 1.823(3) . ?
P3A C34A 1.836(4) . ?
P3A C28A 1.846(4) . ?
B1A C43A 1.642(5) . ?
B1A C40A 1.668(5) . ?
B1A C42A 1.668(5) . ?
B1A C41A 1.676(5) . ?
C1A O1A 1.144(5) . ?
C2A O2A 1.148(4) . ?
C3A O3A 1.146(5) . ?
C4A C5A 1.391(5) . ?
C4A C9A 1.399(5) . ?
C5A C6A 1.391(5) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.388(6) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.383(6) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.394(5) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C15A 1.379(5) . ?
C10A C11A 1.390(5) . ?
C11A C12A 1.395(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.375(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.393(5) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C21A 1.394(4) . ?
C16A C17A 1.406(4) . ?
C17A C18A 1.386(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.393(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.390(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.389(5) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C27A 1.390(5) . ?
C22A C23A 1.394(4) . ?
C23A C24A 1.394(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.389(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.397(5) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.384(5) . ?
C28A C33A 1.403(5) . ?
C29A C30A 1.401(5) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.392(5) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.378(5) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.388(5) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C39A 1.395(5) . ?
C34A C35A 1.401(5) . ?
C35A C36A 1.384(5) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.391(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.386(6) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.390(5) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A H41A 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.396(5) . ?
C43A C48A 1.400(5) . ?
C44A C45A 1.400(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.380(5) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.382(6) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.396(5) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
Cr1B C1B 1.875(4) . ?
Cr1B C3B 1.877(4) . ?
Cr1B C2B 1.899(4) . ?
Cr1B P2B 2.4120(11) . ?
Cr1B P3B 2.4597(11) . ?
Cr1B P1B 2.4597(11) . ?
P1B C40B 1.820(3) . ?
P1B C4B 1.838(3) . ?
P1B C10B 1.843(3) . ?
P2B C41B 1.824(3) . ?
P2B C22B 1.839(4) . ?
P2B C16B 1.840(3) . ?
P3B C42B 1.814(3) . ?
P3B C28B 1.836(4) . ?
P3B C34B 1.840(3) . ?
B1B C43B 1.641(5) . ?
B1B C40B 1.662(5) . ?
B1B C41B 1.663(5) . ?
B1B C42B 1.674(5) . ?
C1B O1B 1.148(4) . ?
C2B O2B 1.134(5) . ?
C3B O3B 1.143(4) . ?
C4B C9B 1.382(5) . ?
C4B C5B 1.402(4) . ?
C5B C6B 1.392(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.379(5) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.380(5) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.397(5) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C15B 1.397(5) . ?
C10B C11B 1.401(4) . ?
C11B C12B 1.391(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.388(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.382(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.396(5) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(5) . ?
C16B C21B 1.403(5) . ?
C17B C18B 1.395(5) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.377(5) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.395(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.384(5) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C22B C27B 1.384(5) . ?
C22B C23B 1.397(5) . ?
C23B C24B 1.385(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.384(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.374(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.398(5) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B C33B 1.398(5) . ?
C28B C29B 1.402(5) . ?
C29B C30B 1.389(5) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.383(6) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.375(6) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.389(5) . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
C34B C39B 1.390(5) . ?
C34B C35B 1.397(5) . ?
C35B C36B 1.392(5) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.376(5) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.388(5) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.393(5) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B H41B 0.9900 . ?
C41B H41C 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.401(5) . ?
C43B C48B 1.407(5) . ?
C44B C45B 1.392(5) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.373(6) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.387(5) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.395(5) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A Cr1A C1A 90.09(18) . . ?
C2A Cr1A C3A 79.76(16) . . ?
C1A Cr1A C3A 86.45(18) . . ?
C2A Cr1A P3A 92.27(13) . . ?
C1A Cr1A P3A 177.05(13) . . ?
C3A Cr1A P3A 92.23(13) . . ?
C2A Cr1A P2A 96.25(12) . . ?
C1A Cr1A P2A 95.42(12) . . ?
C3A Cr1A P2A 175.61(12) . . ?
P3A Cr1A P2A 86.09(3) . . ?
C2A Cr1A P1A 174.33(12) . . ?
C1A Cr1A P1A 90.35(13) . . ?
C3A Cr1A P1A 94.63(12) . . ?
P3A Cr1A P1A 87.13(4) . . ?
P2A Cr1A P1A 89.34(4) . . ?
C40A P1A C4A 105.95(16) . . ?
C40A P1A C10A 104.13(16) . . ?
C4A P1A C10A 101.01(16) . . ?
C40A P1A Cr1A 110.92(11) . . ?
C4A P1A Cr1A 115.39(11) . . ?
C10A P1A Cr1A 118.08(11) . . ?
C41A P2A C16A 108.72(15) . . ?
C41A P2A C22A 105.12(15) . . ?
C16A P2A C22A 97.46(15) . . ?
C41A P2A Cr1A 110.43(11) . . ?
C16A P2A Cr1A 114.12(11) . . ?
C22A P2A Cr1A 119.83(11) . . ?
C42A P3A C34A 110.16(15) . . ?
C42A P3A C28A 103.17(16) . . ?
C34A P3A C28A 97.40(16) . . ?
C42A P3A Cr1A 113.57(11) . . ?
C34A P3A Cr1A 110.87(11) . . ?
C28A P3A Cr1A 120.29(11) . . ?
C43A B1A C40A 106.6(3) . . ?
C43A B1A C42A 109.4(3) . . ?
C40A B1A C42A 112.9(3) . . ?
C43A B1A C41A 109.6(3) . . ?
C40A B1A C41A 109.0(3) . . ?
C42A B1A C41A 109.3(3) . . ?
O1A C1A Cr1A 173.4(3) . . ?
O2A C2A Cr1A 173.7(4) . . ?
O3A C3A Cr1A 173.3(4) . . ?
C5A C4A C9A 118.7(3) . . ?
C5A C4A P1A 119.0(3) . . ?
C9A C4A P1A 122.3(3) . . ?
C6A C5A C4A 120.8(3) . . ?
C6A C5A H5AA 119.6 . . ?
C4A C5A H5AA 119.6 . . ?
C7A C6A C5A 120.1(4) . . ?
C7A C6A H6AA 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C8A C7A C6A 119.8(4) . . ?
C8A C7A H7AA 120.1 . . ?
C6A C7A H7AA 120.1 . . ?
C7A C8A C9A 120.3(4) . . ?
C7A C8A H8AA 119.9 . . ?
C9A C8A H8AA 119.9 . . ?
C8A C9A C4A 120.4(4) . . ?
C8A C9A H9AA 119.8 . . ?
C4A C9A H9AA 119.8 . . ?
C15A C10A C11A 118.2(3) . . ?
C15A C10A P1A 118.9(3) . . ?
C11A C10A P1A 122.9(3) . . ?
C10A C11A C12A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C13A C12A C11A 120.4(4) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12A C13A C14A 119.4(3) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C13A C14A C15A 120.0(3) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A C14A 121.3(3) . . ?
C10A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C21A C16A C17A 117.7(3) . . ?
C21A C16A P2A 124.4(2) . . ?
C17A C16A P2A 117.9(2) . . ?
C18A C17A C16A 121.6(3) . . ?
C18A C17A H17A 119.2 . . ?
C16A C17A H17A 119.2 . . ?
C17A C18A C19A 119.8(3) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C20A C19A C18A 119.3(3) . . ?
C20A C19A H19A 120.4 . . ?
C18A C19A H19A 120.4 . . ?
C21A C20A C19A 120.7(3) . . ?
C21A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C20A C21A C16A 121.0(3) . . ?
C20A C21A H21A 119.5 . . ?
C16A C21A H21A 119.5 . . ?
C27A C22A C23A 119.1(3) . . ?
C27A C22A P2A 119.9(2) . . ?
C23A C22A P2A 121.0(3) . . ?
C22A C23A C24A 120.5(3) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C25A C24A C23A 120.1(3) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C26A C25A C24A 119.4(3) . . ?
C26A C25A H25A 120.3 . . ?
C24A C25A H25A 120.3 . . ?
C25A C26A C27A 120.8(4) . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A H26A 119.6 . . ?
C22A C27A C26A 120.1(3) . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C33A 118.8(3) . . ?
C29A C28A P3A 124.0(3) . . ?
C33A C28A P3A 117.1(3) . . ?
C28A C29A C30A 120.7(3) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C31A C30A C29A 120.2(3) . . ?
C31A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?
C32A C31A C30A 119.1(3) . . ?
C32A C31A H31A 120.4 . . ?
C30A C31A H31A 120.4 . . ?
C31A C32A C33A 121.2(3) . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A H32A 119.4 . . ?
C32A C33A C28A 120.1(3) . . ?
C32A C33A H33A 119.9 . . ?
C28A C33A H33A 119.9 . . ?
C39A C34A C35A 118.9(3) . . ?
C39A C34A P3A 123.5(3) . . ?
C35A C34A P3A 117.5(3) . . ?
C36A C35A C34A 120.6(3) . . ?
C36A C35A H35A 119.7 . . ?
C34A C35A H35A 119.7 . . ?
C35A C36A C37A 120.2(4) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 119.4(4) . . ?
C38A C37A H37A 120.3 . . ?
C36A C37A H37A 120.3 . . ?
C37A C38A C39A 120.8(4) . . ?
C37A C38A H38A 119.6 . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A C34A 120.0(3) . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
B1A C40A P1A 115.8(2) . . ?
B1A C40A H40A 108.3 . . ?
P1A C40A H40A 108.3 . . ?
B1A C40A H40B 108.3 . . ?
P1A C40A H40B 108.3 . . ?
H40A C40A H40B 107.4 . . ?
B1A C41A P2A 118.6(2) . . ?
B1A C41A H41A 107.7 . . ?
P2A C41A H41A 107.7 . . ?
B1A C41A H41D 107.7 . . ?
P2A C41A H41D 107.7 . . ?
H41A C41A H41D 107.1 . . ?
B1A C42A P3A 114.8(2) . . ?
B1A C42A H42A 108.6 . . ?
P3A C42A H42A 108.6 . . ?
B1A C42A H42B 108.6 . . ?
P3A C42A H42B 108.6 . . ?
H42A C42A H42B 107.6 . . ?
C44A C43A C48A 115.0(3) . . ?
C44A C43A B1A 122.0(3) . . ?
C48A C43A B1A 122.8(3) . . ?
C43A C44A C45A 123.0(3) . . ?
C43A C44A H44A 118.5 . . ?
C45A C44A H44A 118.5 . . ?
C46A C45A C44A 120.0(4) . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C47A 119.0(3) . . ?
C45A C46A H46A 120.5 . . ?
C47A C46A H46A 120.5 . . ?
C46A C47A C48A 120.2(3) . . ?
C46A C47A H47A 119.9 . . ?
C48A C47A H47A 119.9 . . ?
C47A C48A C43A 122.9(3) . . ?
C47A C48A H48A 118.6 . . ?
C43A C48A H48A 118.6 . . ?
C1B Cr1B C3B 83.14(17) . . ?
C1B Cr1B C2B 82.03(16) . . ?
C3B Cr1B C2B 89.53(17) . . ?
C1B Cr1B P2B 96.60(13) . . ?
C3B Cr1B P2B 178.93(12) . . ?
C2B Cr1B P2B 89.41(13) . . ?
C1B Cr1B P3B 173.02(12) . . ?
C3B Cr1B P3B 92.58(12) . . ?
C2B Cr1B P3B 92.46(12) . . ?
P2B Cr1B P3B 87.58(4) . . ?
C1B Cr1B P1B 96.25(12) . . ?
C3B Cr1B P1B 95.67(12) . . ?
C2B Cr1B P1B 174.31(13) . . ?
P2B Cr1B P1B 85.39(3) . . ?
P3B Cr1B P1B 89.64(4) . . ?
C40B P1B C4B 108.31(15) . . ?
C40B P1B C10B 104.22(15) . . ?
C4B P1B C10B 98.26(15) . . ?
C40B P1B Cr1B 110.81(11) . . ?
C4B P1B Cr1B 113.95(11) . . ?
C10B P1B Cr1B 120.04(11) . . ?
C41B P2B C22B 109.53(16) . . ?
C41B P2B C16B 103.04(15) . . ?
C22B P2B C16B 98.00(16) . . ?
C41B P2B Cr1B 113.75(11) . . ?
C22B P2B Cr1B 111.88(11) . . ?
C16B P2B Cr1B 119.20(11) . . ?
C42B P3B C28B 105.19(16) . . ?
C42B P3B C34B 104.44(15) . . ?
C28B P3B C34B 100.80(15) . . ?
C42B P3B Cr1B 110.08(11) . . ?
C28B P3B Cr1B 115.94(12) . . ?
C34B P3B Cr1B 118.91(11) . . ?
C43B B1B C40B 109.2(3) . . ?
C43B B1B C41B 109.8(3) . . ?
C40B B1B C41B 109.0(3) . . ?
C43B B1B C42B 106.0(3) . . ?
C40B B1B C42B 110.2(3) . . ?
C41B B1B C42B 112.5(3) . . ?
O1B C1B Cr1B 172.3(4) . . ?
O2B C2B Cr1B 175.2(4) . . ?
O3B C3B Cr1B 172.3(3) . . ?
C9B C4B C5B 119.0(3) . . ?
C9B C4B P1B 123.2(2) . . ?
C5B C4B P1B 117.8(2) . . ?
C6B C5B C4B 120.5(3) . . ?
C6B C5B H5BA 119.8 . . ?
C4B C5B H5BA 119.8 . . ?
C7B C6B C5B 119.9(3) . . ?
C7B C6B H6BA 120.1 . . ?
C5B C6B H6BA 120.1 . . ?
C6B C7B C8B 119.9(3) . . ?
C6B C7B H7BA 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
C7B C8B C9B 120.6(3) . . ?
C7B C8B H8BA 119.7 . . ?
C9B C8B H8BA 119.7 . . ?
C4B C9B C8B 120.0(3) . . ?
C4B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C15B C10B C11B 118.3(3) . . ?
C15B C10B P1B 120.2(2) . . ?
C11B C10B P1B 121.4(3) . . ?
C12B C11B C10B 120.7(3) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C13B C12B C11B 119.8(3) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C14B C13B C12B 120.7(3) . . ?
C14B C13B H13B 119.7 . . ?
C12B C13B H13B 119.7 . . ?
C13B C14B C15B 119.3(3) . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B H14B 120.3 . . ?
C14B C15B C10B 121.2(3) . . ?
C14B C15B H15B 119.4 . . ?
C10B C15B H15B 119.4 . . ?
C17B C16B C21B 118.2(3) . . ?
C17B C16B P2B 123.8(3) . . ?
C21B C16B P2B 117.9(3) . . ?
C16B C17B C18B 120.5(3) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C19B C18B C17B 120.7(4) . . ?
C19B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C18B C19B C20B 119.7(4) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C21B C20B C19B 119.6(3) . . ?
C21B C20B H20B 120.2 . . ?
C19B C20B H20B 120.2 . . ?
C20B C21B C16B 121.4(4) . . ?
C20B C21B H21B 119.3 . . ?
C16B C21B H21B 119.3 . . ?
C27B C22B C23B 118.8(3) . . ?
C27B C22B P2B 123.1(3) . . ?
C23B C22B P2B 118.0(3) . . ?
C24B C23B C22B 121.3(4) . . ?
C24B C23B H23B 119.4 . . ?
C22B C23B H23B 119.4 . . ?
C25B C24B C23B 119.1(4) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C26B C25B C24B 120.5(4) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C25B C26B C27B 120.4(4) . . ?
C25B C26B H26B 119.8 . . ?
C27B C26B H26B 119.8 . . ?
C22B C27B C26B 119.9(4) . . ?
C22B C27B H27B 120.1 . . ?
C26B C27B H27B 120.1 . . ?
C33B C28B C29B 118.1(3) . . ?
C33B C28B P3B 123.1(3) . . ?
C29B C28B P3B 118.7(3) . . ?
C30B C29B C28B 120.8(4) . . ?
C30B C29B H29B 119.6 . . ?
C28B C29B H29B 119.6 . . ?
C31B C30B C29B 119.9(4) . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B C30B 120.2(4) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C31B C32B C33B 120.4(4) . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B H32B 119.8 . . ?
C32B C33B C28B 120.6(3) . . ?
C32B C33B H33B 119.7 . . ?
C28B C33B H33B 119.7 . . ?
C39B C34B C35B 118.1(3) . . ?
C39B C34B P3B 121.6(3) . . ?
C35B C34B P3B 120.1(3) . . ?
C36B C35B C34B 120.6(3) . . ?
C36B C35B H35B 119.7 . . ?
C34B C35B H35B 119.7 . . ?
C37B C36B C35B 120.8(3) . . ?
C37B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C36B C37B C38B 119.1(4) . . ?
C36B C37B H37B 120.4 . . ?
C38B C37B H37B 120.4 . . ?
C37B C38B C39B 120.3(3) . . ?
C37B C38B H38B 119.8 . . ?
C39B C38B H38B 119.8 . . ?
C34B C39B C38B 121.0(3) . . ?
C34B C39B H39B 119.5 . . ?
C38B C39B H39B 119.5 . . ?
B1B C40B P1B 117.6(2) . . ?
B1B C40B H40C 107.9 . . ?
P1B C40B H40C 107.9 . . ?
B1B C40B H40D 107.9 . . ?
P1B C40B H40D 107.9 . . ?
H40C C40B H40D 107.2 . . ?
B1B C41B P2B 114.2(2) . . ?
B1B C41B H41B 108.7 . . ?
P2B C41B H41B 108.7 . . ?
B1B C41B H41C 108.7 . . ?
P2B C41B H41C 108.7 . . ?
H41B C41B H41C 107.6 . . ?
B1B C42B P3B 116.7(2) . . ?
B1B C42B H42C 108.1 . . ?
P3B C42B H42C 108.1 . . ?
B1B C42B H42D 108.1 . . ?
P3B C42B H42D 108.1 . . ?
H42C C42B H42D 107.3 . . ?
C44B C43B C48B 114.9(3) . . ?
C44B C43B B1B 124.1(3) . . ?
C48B C43B B1B 120.8(3) . . ?
C45B C44B C43B 122.4(4) . . ?
C45B C44B H44B 118.8 . . ?
C43B C44B H44B 118.8 . . ?
C46B C45B C44B 121.0(3) . . ?
C46B C45B H45B 119.5 . . ?
C44B C45B H45B 119.5 . . ?
C45B C46B C47B 118.9(3) . . ?
C45B C46B H46B 120.6 . . ?
C47B C46B H46B 120.6 . . ?
C46B C47B C48B 119.7(4) . . ?
C46B C47B H47B 120.2 . . ?
C48B C47B H47B 120.2 . . ?
C47B C48B C43B 123.1(3) . . ?
C47B C48B H48B 118.5 . . ?
C43B C48B H48B 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40A P1A C4A C5A 179.6(3) . . . . ?
C10A P1A C4A C5A 71.3(3) . . . . ?
Cr1A P1A C4A C5A -57.3(3) . . . . ?
C40A P1A C4A C9A 2.3(3) . . . . ?
C10A P1A C4A C9A -106.1(3) . . . . ?
Cr1A P1A C4A C9A 125.4(3) . . . . ?
C9A C4A C5A C6A -0.9(5) . . . . ?
P1A C4A C5A C6A -178.3(3) . . . . ?
C4A C5A C6A C7A -0.2(6) . . . . ?
C5A C6A C7A C8A 0.8(6) . . . . ?
C6A C7A C8A C9A -0.4(6) . . . . ?
C7A C8A C9A C4A -0.7(6) . . . . ?
C5A C4A C9A C8A 1.3(5) . . . . ?
P1A C4A C9A C8A 178.6(3) . . . . ?
C40A P1A C10A C15A 74.2(3) . . . . ?
C4A P1A C10A C15A -176.1(3) . . . . ?
Cr1A P1A C10A C15A -49.3(3) . . . . ?
C40A P1A C10A C11A -101.5(3) . . . . ?
C4A P1A C10A C11A 8.3(4) . . . . ?
Cr1A P1A C10A C11A 135.0(3) . . . . ?
C15A C10A C11A C12A 0.7(6) . . . . ?
P1A C10A C11A C12A 176.4(3) . . . . ?
C10A C11A C12A C13A -0.6(7) . . . . ?
C11A C12A C13A C14A 0.3(7) . . . . ?
C12A C13A C14A C15A -0.3(6) . . . . ?
C11A C10A C15A C14A -0.7(6) . . . . ?
P1A C10A C15A C14A -176.6(3) . . . . ?
C13A C14A C15A C10A 0.5(6) . . . . ?
C41A P2A C16A C21A -1.7(3) . . . . ?
C22A P2A C16A C21A -110.5(3) . . . . ?
Cr1A P2A C16A C21A 122.0(3) . . . . ?
C41A P2A C16A C17A 178.4(3) . . . . ?
C22A P2A C16A C17A 69.6(3) . . . . ?
Cr1A P2A C16A C17A -57.9(3) . . . . ?
C21A C16A C17A C18A -2.9(5) . . . . ?
P2A C16A C17A C18A 177.0(3) . . . . ?
C16A C17A C18A C19A 1.6(6) . . . . ?
C17A C18A C19A C20A 1.0(5) . . . . ?
C18A C19A C20A C21A -2.3(5) . . . . ?
C19A C20A C21A C16A 0.9(5) . . . . ?
C17A C16A C21A C20A 1.7(5) . . . . ?
P2A C16A C21A C20A -178.3(3) . . . . ?
C41A P2A C22A C27A -19.5(3) . . . . ?
C16A P2A C22A C27A 92.2(3) . . . . ?
Cr1A P2A C22A C27A -144.4(2) . . . . ?
C41A P2A C22A C23A 163.7(3) . . . . ?
C16A P2A C22A C23A -84.5(3) . . . . ?
Cr1A P2A C22A C23A 38.8(3) . . . . ?
C27A C22A C23A C24A 0.5(5) . . . . ?
P2A C22A C23A C24A 177.3(3) . . . . ?
C22A C23A C24A C25A 0.4(5) . . . . ?
C23A C24A C25A C26A -0.4(6) . . . . ?
C24A C25A C26A C27A -0.4(6) . . . . ?
C23A C22A C27A C26A -1.3(5) . . . . ?
P2A C22A C27A C26A -178.1(3) . . . . ?
C25A C26A C27A C22A 1.3(6) . . . . ?
C42A P3A C28A C29A -126.5(3) . . . . ?
C34A P3A C28A C29A 120.7(3) . . . . ?
Cr1A P3A C28A C29A 1.2(4) . . . . ?
C42A P3A C28A C33A 56.7(3) . . . . ?
C34A P3A C28A C33A -56.1(3) . . . . ?
Cr1A P3A C28A C33A -175.5(2) . . . . ?
C33A C28A C29A C30A -1.6(5) . . . . ?
P3A C28A C29A C30A -178.3(3) . . . . ?
C28A C29A C30A C31A 1.3(5) . . . . ?
C29A C30A C31A C32A -0.5(6) . . . . ?
C30A C31A C32A C33A 0.0(6) . . . . ?
C31A C32A C33A C28A -0.3(6) . . . . ?
C29A C28A C33A C32A 1.1(5) . . . . ?
P3A C28A C33A C32A 178.0(3) . . . . ?
C42A P3A C34A C39A 29.5(3) . . . . ?
C28A P3A C34A C39A 136.5(3) . . . . ?
Cr1A P3A C34A C39A -97.1(3) . . . . ?
C42A P3A C34A C35A -152.8(3) . . . . ?
C28A P3A C34A C35A -45.8(3) . . . . ?
Cr1A P3A C34A C35A 80.6(3) . . . . ?
C39A C34A C35A C36A -1.9(5) . . . . ?
P3A C34A C35A C36A -179.7(3) . . . . ?
C34A C35A C36A C37A 0.5(6) . . . . ?
C35A C36A C37A C38A 1.2(6) . . . . ?
C36A C37A C38A C39A -1.7(6) . . . . ?
C37A C38A C39A C34A 0.4(6) . . . . ?
C35A C34A C39A C38A 1.4(5) . . . . ?
P3A C34A C39A C38A 179.1(3) . . . . ?
C43A B1A C40A P1A -156.9(2) . . . . ?
C42A B1A C40A P1A -36.8(3) . . . . ?
C41A B1A C40A P1A 84.8(3) . . . . ?
C4A P1A C40A B1A 88.7(3) . . . . ?
C10A P1A C40A B1A -165.2(2) . . . . ?
Cr1A P1A C40A B1A -37.2(3) . . . . ?
C43A B1A C41A P2A -158.8(2) . . . . ?
C40A B1A C41A P2A -42.5(3) . . . . ?
C42A B1A C41A P2A 81.3(3) . . . . ?
C16A P2A C41A B1A 96.2(3) . . . . ?
C22A P2A C41A B1A -160.3(2) . . . . ?
Cr1A P2A C41A B1A -29.8(3) . . . . ?
C43A B1A C42A P3A -161.9(2) . . . . ?
C40A B1A C42A P3A 79.6(3) . . . . ?
C41A B1A C42A P3A -41.9(3) . . . . ?
C34A P3A C42A B1A -157.6(2) . . . . ?
C28A P3A C42A B1A 99.3(3) . . . . ?
Cr1A P3A C42A B1A -32.6(3) . . . . ?
C40A B1A C43A C44A -68.2(4) . . . . ?
C42A B1A C43A C44A 169.4(3) . . . . ?
C41A B1A C43A C44A 49.6(4) . . . . ?
C40A B1A C43A C48A 107.4(3) . . . . ?
C42A B1A C43A C48A -14.9(4) . . . . ?
C41A B1A C43A C48A -134.8(3) . . . . ?
C48A C43A C44A C45A 0.7(5) . . . . ?
B1A C43A C44A C45A 176.6(3) . . . . ?
C43A C44A C45A C46A -0.7(6) . . . . ?
C44A C45A C46A C47A 0.2(6) . . . . ?
C45A C46A C47A C48A 0.2(6) . . . . ?
C46A C47A C48A C43A -0.2(6) . . . . ?
C44A C43A C48A C47A -0.2(5) . . . . ?
B1A C43A C48A C47A -176.1(3) . . . . ?
C40B P1B C4B C9B -0.7(3) . . . . ?
C10B P1B C4B C9B 107.3(3) . . . . ?
Cr1B P1B C4B C9B -124.5(3) . . . . ?
C40B P1B C4B C5B -179.9(3) . . . . ?
C10B P1B C4B C5B -71.8(3) . . . . ?
Cr1B P1B C4B C5B 56.3(3) . . . . ?
C9B C4B C5B C6B 3.7(5) . . . . ?
P1B C4B C5B C6B -177.1(3) . . . . ?
C4B C5B C6B C7B -1.7(5) . . . . ?
C5B C6B C7B C8B -1.5(5) . . . . ?
C6B C7B C8B C9B 2.8(5) . . . . ?
C5B C4B C9B C8B -2.4(5) . . . . ?
P1B C4B C9B C8B 178.4(3) . . . . ?
C7B C8B C9B C4B -0.8(5) . . . . ?
C40B P1B C10B C15B 17.4(3) . . . . ?
C4B P1B C10B C15B -93.9(3) . . . . ?
Cr1B P1B C10B C15B 142.2(2) . . . . ?
C40B P1B C10B C11B -164.9(3) . . . . ?
C4B P1B C10B C11B 83.8(3) . . . . ?
Cr1B P1B C10B C11B -40.1(3) . . . . ?
C15B C10B C11B C12B -1.7(5) . . . . ?
P1B C10B C11B C12B -179.5(3) . . . . ?
C10B C11B C12B C13B 0.1(5) . . . . ?
C11B C12B C13B C14B 0.8(6) . . . . ?
C12B C13B C14B C15B 0.0(6) . . . . ?
C13B C14B C15B C10B -1.7(5) . . . . ?
C11B C10B C15B C14B 2.5(5) . . . . ?
P1B C10B C15B C14B -179.7(3) . . . . ?
C41B P2B C16B C17B 130.1(3) . . . . ?
C22B P2B C16B C17B -117.6(3) . . . . ?
Cr1B P2B C16B C17B 3.0(3) . . . . ?
C41B P2B C16B C21B -53.6(3) . . . . ?
C22B P2B C16B C21B 58.7(3) . . . . ?
Cr1B P2B C16B C21B 179.3(2) . . . . ?
C21B C16B C17B C18B 2.3(5) . . . . ?
P2B C16B C17B C18B 178.6(3) . . . . ?
C16B C17B C18B C19B -1.9(6) . . . . ?
C17B C18B C19B C20B 0.1(6) . . . . ?
C18B C19B C20B C21B 1.1(6) . . . . ?
C19B C20B C21B C16B -0.6(6) . . . . ?
C17B C16B C21B C20B -1.1(5) . . . . ?
P2B C16B C21B C20B -177.6(3) . . . . ?
C41B P2B C22B C27B -32.3(3) . . . . ?
C16B P2B C22B C27B -139.3(3) . . . . ?
Cr1B P2B C22B C27B 94.7(3) . . . . ?
C41B P2B C22B C23B 150.0(3) . . . . ?
C16B P2B C22B C23B 43.1(3) . . . . ?
Cr1B P2B C22B C23B -82.9(3) . . . . ?
C27B C22B C23B C24B 2.1(5) . . . . ?
P2B C22B C23B C24B 179.8(3) . . . . ?
C22B C23B C24B C25B -1.0(6) . . . . ?
C23B C24B C25B C26B -0.6(6) . . . . ?
C24B C25B C26B C27B 1.1(6) . . . . ?
C23B C22B C27B C26B -1.7(5) . . . . ?
P2B C22B C27B C26B -179.3(3) . . . . ?
C25B C26B C27B C22B 0.1(6) . . . . ?
C42B P3B C28B C33B -2.0(3) . . . . ?
C34B P3B C28B C33B 106.4(3) . . . . ?
Cr1B P3B C28B C33B -123.8(3) . . . . ?
C42B P3B C28B C29B -178.7(3) . . . . ?
C34B P3B C28B C29B -70.3(3) . . . . ?
Cr1B P3B C28B C29B 59.5(3) . . . . ?
C33B C28B C29B C30B 2.1(5) . . . . ?
P3B C28B C29B C30B 179.0(3) . . . . ?
C28B C29B C30B C31B -0.4(6) . . . . ?
C29B C30B C31B C32B -1.0(6) . . . . ?
C30B C31B C32B C33B 0.6(6) . . . . ?
C31B C32B C33B C28B 1.2(6) . . . . ?
C29B C28B C33B C32B -2.5(5) . . . . ?
P3B C28B C33B C32B -179.2(3) . . . . ?
C42B P3B C34B C39B 91.2(3) . . . . ?
C28B P3B C34B C39B -17.8(3) . . . . ?
Cr1B P3B C34B C39B -145.7(3) . . . . ?
C42B P3B C34B C35B -82.8(3) . . . . ?
C28B P3B C34B C35B 168.3(3) . . . . ?
Cr1B P3B C34B C35B 40.4(3) . . . . ?
C39B C34B C35B C36B 0.8(5) . . . . ?
P3B C34B C35B C36B 174.9(3) . . . . ?
C34B C35B C36B C37B 0.0(6) . . . . ?
C35B C36B C37B C38B -0.9(6) . . . . ?
C36B C37B C38B C39B 1.1(6) . . . . ?
C35B C34B C39B C38B -0.6(6) . . . . ?
P3B C34B C39B C38B -174.6(3) . . . . ?
C37B C38B C39B C34B -0.4(6) . . . . ?
C43B B1B C40B P1B 157.2(2) . . . . ?
C41B B1B C40B P1B -82.8(3) . . . . ?
C42B B1B C40B P1B 41.1(4) . . . . ?
C4B P1B C40B B1B -94.8(3) . . . . ?
C10B P1B C40B B1B 161.3(2) . . . . ?
Cr1B P1B C40B B1B 30.9(3) . . . . ?
C43B B1B C41B P2B 162.4(2) . . . . ?
C40B B1B C41B P2B 42.8(3) . . . . ?
C42B B1B C41B P2B -79.8(3) . . . . ?
C22B P2B C41B B1B 158.9(2) . . . . ?
C16B P2B C41B B1B -97.6(3) . . . . ?
Cr1B P2B C41B B1B 32.9(3) . . . . ?
C43B B1B C42B P3B 157.6(2) . . . . ?
C40B B1B C42B P3B -84.4(3) . . . . ?
C41B B1B C42B P3B 37.5(3) . . . . ?
C28B P3B C42B B1B -89.1(3) . . . . ?
C34B P3B C42B B1B 165.2(2) . . . . ?
Cr1B P3B C42B B1B 36.5(3) . . . . ?
C40B B1B C43B C44B 129.9(3) . . . . ?
C41B B1B C43B C44B 10.4(5) . . . . ?
C42B B1B C43B C44B -111.4(4) . . . . ?
C40B B1B C43B C48B -54.8(4) . . . . ?
C41B B1B C43B C48B -174.3(3) . . . . ?
C42B B1B C43B C48B 64.0(4) . . . . ?
C48B C43B C44B C45B -0.5(5) . . . . ?
B1B C43B C44B C45B 175.1(3) . . . . ?
C43B C44B C45B C46B -0.7(6) . . . . ?
C44B C45B C46B C47B 1.6(6) . . . . ?
C45B C46B C47B C48B -1.3(6) . . . . ?
C46B C47B C48B C43B 0.1(6) . . . . ?
C44B C43B C48B C47B 0.8(5) . . . . ?
B1B C43B C48B C47B -175.0(3) . . . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.084

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT430_17200z              
;
PROBLEM: Short Inter D...A Contact O1B .. O2B .. 2.84 Ang.
RESPONSE: ... These carbonyl oxygen atom are not protpnated.
;
_vrf_PLAT910_17200z              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: ... These were lost behind the beamstop.
;
# end Validation Reply Form


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18145zz
_database_code_depnum_ccdc_archive 'CCDC 1951038'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        W(CO)3{h6-(((3,5-CH3)C6H3)BPPh3)Cr(CO)3}
_chemical_name_common            18145zz
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H45 B Cr O6 P3 W'
_chemical_formula_sum            'C53 H45 B Cr O6 P3 W'
_chemical_formula_weight         1117.46

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.198(3)
_cell_length_b                   13.261(3)
_cell_length_c                   17.397(4)
_cell_angle_alpha                78.336(4)
_cell_angle_beta                 78.808(4)
_cell_angle_gamma                61.407(4)
_cell_volume                     2601.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2797
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.54

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   0.2701
_exptl_transmission_factor_max   0.3368
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.556
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2701
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43197
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15835
_reflns_number_gt                13653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+7.4243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15835
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.30280(4) 0.31328(4) 0.11039(3) 0.01457(9) Uani 1 1 d . . . . .
C1 C 0.4051(3) 0.2370(3) 0.02531(18) 0.0214(6) Uani 1 1 d . . . . .
O1 O 0.4595(2) 0.1957(2) -0.03053(15) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.1948(3) 0.3047(3) 0.05786(18) 0.0218(6) Uani 1 1 d . . . . .
O2 O 0.1314(2) 0.2997(2) 0.02433(16) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.3174(3) 0.4395(3) 0.04793(18) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.3337(2) 0.5097(2) 0.00493(15) 0.0291(5) Uani 1 1 d . . . . .
P1 P 0.31610(6) 0.13923(6) 0.19392(4) 0.01457(13) Uani 1 1 d . . . . .
C4 C 0.4615(3) 0.0140(3) 0.19990(17) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.5582(3) 0.0118(3) 0.15057(19) 0.0222(6) Uani 1 1 d . . . . .
H5A H 0.552643 0.079607 0.116582 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6638(3) -0.0890(3) 0.1502(2) 0.0291(7) Uani 1 1 d . . . . .
H6A H 0.729638 -0.089560 0.116115 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6728(3) -0.1884(3) 0.1996(2) 0.0307(8) Uani 1 1 d . . . . .
H7A H 0.744430 -0.257353 0.199180 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5773(3) -0.1863(3) 0.2493(2) 0.0308(8) Uani 1 1 d . . . . .
H8A H 0.583353 -0.254245 0.283237 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4716(3) -0.0855(3) 0.2505(2) 0.0255(7) Uani 1 1 d . . . . .
H9A H 0.406542 -0.084822 0.285672 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2474(3) 0.0674(2) 0.16004(18) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.2901(3) 0.0276(3) 0.08613(19) 0.0216(6) Uani 1 1 d . . . . .
H11A H 0.351511 0.040483 0.055044 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2443(3) -0.0301(3) 0.0578(2) 0.0245(6) Uani 1 1 d . . . . .
H12A H 0.274369 -0.056857 0.007553 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1547(3) -0.0489(3) 0.1024(2) 0.0276(7) Uani 1 1 d . . . . .
H13A H 0.122423 -0.087647 0.082553 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1121(3) -0.0112(3) 0.1761(2) 0.0268(7) Uani 1 1 d . . . . .
H14A H 0.051690 -0.025684 0.207157 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1572(3) 0.0476(3) 0.20472(19) 0.0217(6) Uani 1 1 d . . . . .
H15A H 0.126630 0.074358 0.254894 0.026 Uiso 1 1 calc R U . . .
P2 P 0.13459(7) 0.43306(6) 0.19577(4) 0.01496(13) Uani 1 1 d . . . . .
C16 C -0.0016(3) 0.4251(3) 0.19703(19) 0.0203(6) Uani 1 1 d . . . . .
C17 C -0.0696(3) 0.4829(4) 0.1349(2) 0.0308(8) Uani 1 1 d . . . . .
H17A H -0.043368 0.523673 0.091058 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1744(4) 0.4824(4) 0.1357(3) 0.0384(9) Uani 1 1 d . . . . .
H18A H -0.220214 0.524460 0.093403 0.046 Uiso 1 1 calc R U . . .
C19 C -0.2125(4) 0.4212(4) 0.1974(3) 0.0414(10) Uani 1 1 d . . . . .
H19A H -0.282867 0.418139 0.196921 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1473(4) 0.3641(4) 0.2602(3) 0.0445(11) Uani 1 1 d . . . . .
H20A H -0.173790 0.322815 0.303443 0.053 Uiso 1 1 calc R U . . .
C21 C -0.0428(3) 0.3666(3) 0.2606(2) 0.0309(8) Uani 1 1 d . . . . .
H21A H 0.000552 0.328085 0.304428 0.037 Uiso 1 1 calc R U . . .
C22 C 0.0781(3) 0.5905(2) 0.17226(17) 0.0169(5) Uani 1 1 d . . . . .
C23 C 0.0657(3) 0.6418(3) 0.09391(19) 0.0213(6) Uani 1 1 d . . . . .
H23A H 0.096903 0.594556 0.052452 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0077(3) 0.7618(3) 0.0763(2) 0.0233(6) Uani 1 1 d . . . . .
H24A H -0.002101 0.796012 0.022969 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0357(3) 0.8314(3) 0.1360(2) 0.0240(6) Uani 1 1 d . . . . .
H25A H -0.075702 0.913229 0.123851 0.029 Uiso 1 1 calc R U . . .
C26 C -0.0207(3) 0.7818(3) 0.2135(2) 0.0248(7) Uani 1 1 d . . . . .
H26A H -0.049345 0.829668 0.254504 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0359(3) 0.6621(3) 0.23178(19) 0.0211(6) Uani 1 1 d . . . . .
H27A H 0.046109 0.628744 0.285187 0.025 Uiso 1 1 calc R U . . .
P3 P 0.42147(6) 0.32168(6) 0.19845(4) 0.01467(13) Uani 1 1 d . . . . .
C28 C 0.3990(3) 0.4659(3) 0.21092(18) 0.0182(5) Uani 1 1 d . . . . .
C29 C 0.4314(3) 0.5319(3) 0.1475(2) 0.0258(7) Uani 1 1 d . . . . .
H29A H 0.465827 0.500975 0.098897 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4143(4) 0.6420(3) 0.1541(2) 0.0339(8) Uani 1 1 d . . . . .
H30A H 0.436993 0.685357 0.110202 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3649(4) 0.6879(3) 0.2237(3) 0.0383(9) Uani 1 1 d . . . . .
H31A H 0.351644 0.763806 0.227628 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3344(4) 0.6242(4) 0.2881(3) 0.0403(10) Uani 1 1 d . . . . .
H32A H 0.301664 0.655490 0.336689 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3516(3) 0.5135(3) 0.2818(2) 0.0292(7) Uani 1 1 d . . . . .
H33A H 0.330626 0.469948 0.326561 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5780(3) 0.2566(3) 0.16719(17) 0.0178(5) Uani 1 1 d . . . . .
C35 C 0.6193(3) 0.2688(3) 0.08718(18) 0.0196(6) Uani 1 1 d . . . . .
H35A H 0.565950 0.305755 0.048792 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7376(3) 0.2277(3) 0.0632(2) 0.0226(6) Uani 1 1 d . . . . .
H36A H 0.764595 0.238201 0.008937 0.027 Uiso 1 1 calc R U . . .
C37 C 0.8165(3) 0.1710(3) 0.1190(2) 0.0271(7) Uani 1 1 d . . . . .
H37A H 0.897559 0.141687 0.102933 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7760(3) 0.1579(4) 0.1979(2) 0.0354(9) Uani 1 1 d . . . . .
H38A H 0.829743 0.118629 0.236009 0.042 Uiso 1 1 calc R U . . .
C39 C 0.6577(3) 0.2011(3) 0.22245(19) 0.0239(6) Uani 1 1 d . . . . .
H39A H 0.631208 0.192881 0.277052 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2540(3) 0.1637(3) 0.29489(17) 0.0189(6) Uani 1 1 d . . . . .
H40A H 0.170322 0.185380 0.299510 0.023 Uiso 1 1 calc R U . . .
H40B H 0.291382 0.090240 0.329893 0.023 Uiso 1 1 calc R U . . .
C41 C 0.1657(3) 0.3961(3) 0.29811(16) 0.0170(5) Uani 1 1 d . . . . .
H41A H 0.187118 0.453211 0.309471 0.020 Uiso 1 1 calc R U . . .
H41B H 0.092647 0.406776 0.332026 0.020 Uiso 1 1 calc R U . . .
C42 C 0.4012(3) 0.2531(3) 0.29787(17) 0.0170(5) Uani 1 1 d . . . . .
H42A H 0.457554 0.169812 0.301187 0.020 Uiso 1 1 calc R U . . .
H42B H 0.419481 0.287477 0.335415 0.020 Uiso 1 1 calc R U . . .
B1 B 0.2682(3) 0.2650(3) 0.32634(18) 0.0143(6) Uani 1 1 d . . . . .
C43 C 0.2578(2) 0.2447(3) 0.42304(17) 0.0162(5) Uani 1 1 d . . . . .
C44 C 0.3148(3) 0.1323(3) 0.46695(18) 0.0198(6) Uani 1 1 d . . . . .
H44A H 0.354529 0.066601 0.439155 0.024 Uiso 1 1 calc R U . . .
C45 C 0.3142(3) 0.1154(3) 0.54969(19) 0.0222(6) Uani 1 1 d . . . . .
C46 C 0.2559(3) 0.2129(3) 0.59219(18) 0.0228(6) Uani 1 1 d . . . . .
H46A H 0.255283 0.202117 0.647916 0.027 Uiso 1 1 calc R U . . .
C47 C 0.1991(3) 0.3253(3) 0.55205(18) 0.0201(6) Uani 1 1 d . . . . .
C48 C 0.2005(3) 0.3391(3) 0.46848(17) 0.0165(5) Uani 1 1 d . . . . .
H48A H 0.161214 0.414993 0.441819 0.020 Uiso 1 1 calc R U . . .
C49 C 0.3772(3) -0.0025(3) 0.5939(2) 0.0362(9) Uani 1 1 d . . . . .
H49A H 0.328832 -0.011287 0.642600 0.054 Uiso 1 1 calc R U . . .
H49B H 0.450389 -0.011863 0.607073 0.054 Uiso 1 1 calc R U . . .
H49C H 0.393625 -0.061580 0.560917 0.054 Uiso 1 1 calc R U . . .
C50 C 0.1429(3) 0.4296(3) 0.5956(2) 0.0276(7) Uani 1 1 d . . . . .
H50A H 0.069330 0.485574 0.575008 0.041 Uiso 1 1 calc R U . . .
H50B H 0.194725 0.465320 0.588224 0.041 Uiso 1 1 calc R U . . .
H50C H 0.128062 0.405789 0.652038 0.041 Uiso 1 1 calc R U . . .
W1 W 0.11928(2) 0.21079(2) 0.52306(2) 0.01802(4) Uani 1 1 d . . . . .
C51 C -0.0396(3) 0.3200(3) 0.55695(19) 0.0214(6) Uani 1 1 d . . . . .
O4 O -0.1342(2) 0.3855(2) 0.57701(17) 0.0310(6) Uani 1 1 d . . . . .
C52 C 0.0503(3) 0.1750(3) 0.44798(18) 0.0215(6) Uani 1 1 d . . . . .
O5 O 0.0104(2) 0.1523(3) 0.40506(15) 0.0329(6) Uani 1 1 d . . . . .
C53 C 0.0921(3) 0.0914(3) 0.59706(18) 0.0224(6) Uani 1 1 d . . . . .
O6 O 0.0798(3) 0.0200(2) 0.64193(15) 0.0335(6) Uani 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 C3 1.874(3) . ?
Cr1 C1 1.887(3) . ?
Cr1 C2 1.893(3) . ?
Cr1 P1 2.4135(10) . ?
Cr1 P2 2.4405(9) . ?
Cr1 P3 2.4453(10) . ?
C1 O1 1.152(4) . ?
C2 O2 1.142(4) . ?
C3 O3 1.149(4) . ?
P1 C40 1.811(3) . ?
P1 C10 1.827(3) . ?
P1 C4 1.846(3) . ?
C4 C5 1.384(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.395(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.396(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.381(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
P2 C41 1.821(3) . ?
P2 C22 1.834(3) . ?
P2 C16 1.846(3) . ?
C16 C21 1.394(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.384(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(4) . ?
C22 C27 1.397(4) . ?
C23 C24 1.394(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
P3 C42 1.819(3) . ?
P3 C34 1.831(3) . ?
P3 C28 1.842(3) . ?
C28 C29 1.396(4) . ?
C28 C33 1.396(4) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.369(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.392(4) . ?
C34 C35 1.400(4) . ?
C35 C36 1.390(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.392(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 B1 1.649(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 B1 1.659(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 B1 1.667(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
B1 C43 1.638(4) . ?
C43 C48 1.423(4) . ?
C43 C44 1.436(4) . ?
C43 W1 2.410(3) . ?
C44 C45 1.410(4) . ?
C44 W1 2.357(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.422(5) . ?
C45 C49 1.499(5) . ?
C45 W1 2.355(3) . ?
C46 C47 1.409(5) . ?
C46 W1 2.367(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.426(4) . ?
C47 C50 1.504(5) . ?
C47 W1 2.391(3) . ?
C48 W1 2.375(3) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
W1 C51 1.950(3) . ?
W1 C53 1.957(3) . ?
W1 C52 1.972(3) . ?
C51 O4 1.162(4) . ?
C52 O5 1.149(4) . ?
C53 O6 1.155(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
C3 Cr1 C1 81.14(14) . . ?
C3 Cr1 C2 100.42(14) . . ?
C1 Cr1 C2 81.13(14) . . ?
C3 Cr1 P1 170.82(10) . . ?
C1 Cr1 P1 95.44(10) . . ?
C2 Cr1 P1 87.38(10) . . ?
C3 Cr1 P2 94.23(10) . . ?
C1 Cr1 P2 165.29(10) . . ?
C2 Cr1 P2 86.04(10) . . ?
P1 Cr1 P2 91.11(3) . . ?
C3 Cr1 P3 86.13(10) . . ?
C1 Cr1 P3 106.98(10) . . ?
C2 Cr1 P3 170.41(10) . . ?
P1 Cr1 P3 86.75(3) . . ?
P2 Cr1 P3 86.50(3) . . ?
O1 C1 Cr1 174.0(3) . . ?
O2 C2 Cr1 178.2(3) . . ?
O3 C3 Cr1 173.6(3) . . ?
C40 P1 C10 106.90(14) . . ?
C40 P1 C4 106.06(14) . . ?
C10 P1 C4 97.38(14) . . ?
C40 P1 Cr1 112.83(10) . . ?
C10 P1 Cr1 114.44(10) . . ?
C4 P1 Cr1 117.68(10) . . ?
C5 C4 C9 119.0(3) . . ?
C5 C4 P1 122.2(2) . . ?
C9 C4 P1 118.5(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C4 C9 C8 119.9(3) . . ?
C4 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C15 C10 C11 118.6(3) . . ?
C15 C10 P1 123.5(2) . . ?
C11 C10 P1 117.8(2) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C41 P2 C22 106.89(14) . . ?
C41 P2 C16 105.63(15) . . ?
C22 P2 C16 98.34(14) . . ?
C41 P2 Cr1 110.59(10) . . ?
C22 P2 Cr1 117.04(10) . . ?
C16 P2 Cr1 117.04(10) . . ?
C21 C16 C17 117.8(3) . . ?
C21 C16 P2 122.0(3) . . ?
C17 C16 P2 120.1(3) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 120.5(4) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 P2 119.7(2) . . ?
C27 C22 P2 121.3(2) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C42 P3 C34 107.04(14) . . ?
C42 P3 C28 105.29(14) . . ?
C34 P3 C28 98.49(14) . . ?
C42 P3 Cr1 111.59(10) . . ?
C34 P3 Cr1 115.63(10) . . ?
C28 P3 Cr1 117.42(10) . . ?
C29 C28 C33 117.4(3) . . ?
C29 C28 P3 119.5(2) . . ?
C33 C28 P3 123.1(3) . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 C32 121.0(3) . . ?
C28 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C39 C34 C35 118.7(3) . . ?
C39 C34 P3 121.0(2) . . ?
C35 C34 P3 120.2(2) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C38 C39 C34 120.2(3) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
B1 C40 P1 114.5(2) . . ?
B1 C40 H40A 108.6 . . ?
P1 C40 H40A 108.6 . . ?
B1 C40 H40B 108.6 . . ?
P1 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
B1 C41 P2 118.8(2) . . ?
B1 C41 H41A 107.6 . . ?
P2 C41 H41A 107.6 . . ?
B1 C41 H41B 107.6 . . ?
P2 C41 H41B 107.6 . . ?
H41A C41 H41B 107.0 . . ?
B1 C42 P3 114.9(2) . . ?
B1 C42 H42A 108.6 . . ?
P3 C42 H42A 108.6 . . ?
B1 C42 H42B 108.6 . . ?
P3 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C43 B1 C40 109.3(2) . . ?
C43 B1 C41 108.4(2) . . ?
C40 B1 C41 111.4(2) . . ?
C43 B1 C42 104.6(2) . . ?
C40 B1 C42 110.8(2) . . ?
C41 B1 C42 112.1(2) . . ?
C48 C43 C44 115.6(3) . . ?
C48 C43 B1 121.7(2) . . ?
C44 C43 B1 122.4(3) . . ?
C48 C43 W1 71.37(17) . . ?
C44 C43 W1 70.49(17) . . ?
B1 C43 W1 132.6(2) . . ?
C45 C44 C43 122.7(3) . . ?
C45 C44 W1 72.49(18) . . ?
C43 C44 W1 74.47(17) . . ?
C45 C44 H44A 118.7 . . ?
C43 C44 H44A 118.7 . . ?
W1 C44 H44A 126.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 C49 121.6(3) . . ?
C46 C45 C49 118.9(3) . . ?
C44 C45 W1 72.67(18) . . ?
C46 C45 W1 72.93(18) . . ?
C49 C45 W1 127.7(3) . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 W1 73.70(18) . . ?
C45 C46 W1 72.02(19) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
W1 C46 H46A 126.3 . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 C50 120.9(3) . . ?
C48 C47 C50 120.3(3) . . ?
C46 C47 W1 71.9(2) . . ?
C48 C47 W1 71.99(18) . . ?
C50 C47 W1 130.1(2) . . ?
C43 C48 C47 123.2(3) . . ?
C43 C48 W1 74.04(17) . . ?
C47 C48 W1 73.19(18) . . ?
C43 C48 H48A 118.4 . . ?
C47 C48 H48A 118.4 . . ?
W1 C48 H48A 126.4 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 W1 C53 87.27(13) . . ?
C51 W1 C52 85.74(14) . . ?
C53 W1 C52 85.16(13) . . ?
C51 W1 C45 146.09(13) . . ?
C53 W1 C45 89.05(13) . . ?
C52 W1 C45 127.50(13) . . ?
C51 W1 C44 162.30(12) . . ?
C53 W1 C44 109.71(12) . . ?
C52 W1 C44 100.25(12) . . ?
C45 W1 C44 34.83(10) . . ?
C51 W1 C46 112.12(13) . . ?
C53 W1 C46 96.49(13) . . ?
C52 W1 C46 162.09(13) . . ?
C45 W1 C46 35.05(12) . . ?
C44 W1 C46 62.36(11) . . ?
C51 W1 C48 100.88(12) . . ?
C53 W1 C48 158.40(12) . . ?
C52 W1 C48 115.16(11) . . ?
C45 W1 C48 72.98(11) . . ?
C44 W1 C48 61.47(11) . . ?
C46 W1 C48 61.92(10) . . ?
C51 W1 C47 93.23(12) . . ?
C53 W1 C47 125.66(12) . . ?
C52 W1 C47 149.13(12) . . ?
C45 W1 C47 62.30(12) . . ?
C44 W1 C47 73.05(11) . . ?
C46 W1 C47 34.44(11) . . ?
C48 W1 C47 34.82(10) . . ?
C51 W1 C43 128.59(12) . . ?
C53 W1 C43 144.04(12) . . ?
C52 W1 C43 93.92(12) . . ?
C45 W1 C43 63.21(10) . . ?
C44 W1 C43 35.04(10) . . ?
C46 W1 C43 74.28(10) . . ?
C48 W1 C43 34.59(10) . . ?
C47 W1 C43 62.95(10) . . ?
O4 C51 W1 179.7(3) . . ?
O5 C52 W1 178.8(3) . . ?
O6 C53 W1 177.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -136.5(3) . . . . ?
C10 P1 C4 C5 113.5(3) . . . . ?
Cr1 P1 C4 C5 -9.1(3) . . . . ?
C40 P1 C4 C9 49.9(3) . . . . ?
C10 P1 C4 C9 -60.1(3) . . . . ?
Cr1 P1 C4 C9 177.2(2) . . . . ?
C9 C4 C5 C6 1.2(5) . . . . ?
P1 C4 C5 C6 -172.4(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C5 C4 C9 C8 -1.7(5) . . . . ?
P1 C4 C9 C8 172.2(3) . . . . ?
C7 C8 C9 C4 1.1(6) . . . . ?
C40 P1 C10 C15 5.1(3) . . . . ?
C4 P1 C10 C15 114.4(3) . . . . ?
Cr1 P1 C10 C15 -120.6(3) . . . . ?
C40 P1 C10 C11 -173.1(2) . . . . ?
C4 P1 C10 C11 -63.8(3) . . . . ?
Cr1 P1 C10 C11 61.2(3) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
P1 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C10 -1.1(5) . . . . ?
C11 C10 C15 C14 0.5(5) . . . . ?
P1 C10 C15 C14 -177.8(3) . . . . ?
C41 P2 C16 C21 -17.8(3) . . . . ?
C22 P2 C16 C21 -128.1(3) . . . . ?
Cr1 P2 C16 C21 105.7(3) . . . . ?
C41 P2 C16 C17 159.2(3) . . . . ?
C22 P2 C16 C17 49.0(3) . . . . ?
Cr1 P2 C16 C17 -77.3(3) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
P2 C16 C17 C18 -177.4(3) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C17 C18 C19 C20 2.6(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C17 C16 C21 C20 1.7(6) . . . . ?
P2 C16 C21 C20 178.8(3) . . . . ?
C19 C20 C21 C16 -1.1(7) . . . . ?
C41 P2 C22 C23 168.8(3) . . . . ?
C16 P2 C22 C23 -82.0(3) . . . . ?
Cr1 P2 C22 C23 44.2(3) . . . . ?
C41 P2 C22 C27 -17.8(3) . . . . ?
C16 P2 C22 C27 91.4(3) . . . . ?
Cr1 P2 C22 C27 -142.4(2) . . . . ?
C27 C22 C23 C24 -2.8(5) . . . . ?
P2 C22 C23 C24 170.7(3) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C26 C27 C22 -0.2(5) . . . . ?
C23 C22 C27 C26 2.2(5) . . . . ?
P2 C22 C27 C26 -171.3(3) . . . . ?
C42 P3 C28 C29 167.0(3) . . . . ?
C34 P3 C28 C29 56.6(3) . . . . ?
Cr1 P3 C28 C29 -68.1(3) . . . . ?
C42 P3 C28 C33 -12.3(3) . . . . ?
C34 P3 C28 C33 -122.7(3) . . . . ?
Cr1 P3 C28 C33 112.5(3) . . . . ?
C33 C28 C29 C30 -1.6(5) . . . . ?
P3 C28 C29 C30 179.0(3) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C32 1.5(7) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C29 C28 C33 C32 1.7(5) . . . . ?
P3 C28 C33 C32 -178.9(3) . . . . ?
C31 C32 C33 C28 -0.3(7) . . . . ?
C42 P3 C34 C39 -21.1(3) . . . . ?
C28 P3 C34 C39 87.8(3) . . . . ?
Cr1 P3 C34 C39 -146.1(2) . . . . ?
C42 P3 C34 C35 163.4(3) . . . . ?
C28 P3 C34 C35 -87.7(3) . . . . ?
Cr1 P3 C34 C35 38.3(3) . . . . ?
C39 C34 C35 C36 -0.7(5) . . . . ?
P3 C34 C35 C36 175.0(2) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C36 C37 C38 C39 -0.5(6) . . . . ?
C37 C38 C39 C34 1.4(6) . . . . ?
C35 C34 C39 C38 -0.8(5) . . . . ?
P3 C34 C39 C38 -176.4(3) . . . . ?
C10 P1 C40 B1 -159.8(2) . . . . ?
C4 P1 C40 B1 97.1(2) . . . . ?
Cr1 P1 C40 B1 -33.1(2) . . . . ?
C22 P2 C41 B1 -152.6(2) . . . . ?
C16 P2 C41 B1 103.3(2) . . . . ?
Cr1 P2 C41 B1 -24.2(3) . . . . ?
C34 P3 C42 B1 -160.3(2) . . . . ?
C28 P3 C42 B1 95.6(2) . . . . ?
Cr1 P3 C42 B1 -32.9(2) . . . . ?
P1 C40 B1 C43 -157.7(2) . . . . ?
P1 C40 B1 C41 82.5(3) . . . . ?
P1 C40 B1 C42 -43.0(3) . . . . ?
P2 C41 B1 C43 -167.1(2) . . . . ?
P2 C41 B1 C40 -46.8(3) . . . . ?
P2 C41 B1 C42 77.9(3) . . . . ?
P3 C42 B1 C43 -158.4(2) . . . . ?
P3 C42 B1 C40 83.9(3) . . . . ?
P3 C42 B1 C41 -41.2(3) . . . . ?
C40 B1 C43 C48 -142.4(3) . . . . ?
C41 B1 C43 C48 -20.8(4) . . . . ?
C42 B1 C43 C48 98.9(3) . . . . ?
C40 B1 C43 C44 43.7(4) . . . . ?
C41 B1 C43 C44 165.3(3) . . . . ?
C42 B1 C43 C44 -75.0(3) . . . . ?
C40 B1 C43 W1 -49.0(3) . . . . ?
C41 B1 C43 W1 72.6(3) . . . . ?
C42 B1 C43 W1 -167.7(2) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
B1 C43 C44 C45 174.5(3) . . . . ?
W1 C43 C44 C45 -56.7(3) . . . . ?
C48 C43 C44 W1 57.0(2) . . . . ?
B1 C43 C44 W1 -128.8(3) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
W1 C44 C45 C46 -58.1(3) . . . . ?
C43 C44 C45 C49 -178.3(3) . . . . ?
W1 C44 C45 C49 124.1(3) . . . . ?
C43 C44 C45 W1 57.6(3) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C49 C45 C46 C47 178.0(3) . . . . ?
W1 C45 C46 C47 -57.9(3) . . . . ?
C44 C45 C46 W1 57.9(3) . . . . ?
C49 C45 C46 W1 -124.2(3) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
W1 C46 C47 C48 -56.6(3) . . . . ?
C45 C46 C47 C50 -176.5(3) . . . . ?
W1 C46 C47 C50 126.4(3) . . . . ?
C45 C46 C47 W1 57.1(3) . . . . ?
C44 C43 C48 C47 0.3(4) . . . . ?
B1 C43 C48 C47 -174.0(3) . . . . ?
W1 C43 C48 C47 56.8(3) . . . . ?
C44 C43 C48 W1 -56.5(2) . . . . ?
B1 C43 C48 W1 129.2(3) . . . . ?
C46 C47 C48 C43 -0.7(5) . . . . ?
C50 C47 C48 C43 176.3(3) . . . . ?
W1 C47 C48 C43 -57.2(3) . . . . ?
C46 C47 C48 W1 56.5(3) . . . . ?
C50 C47 C48 W1 -126.5(3) . . . . ?

_refine_diff_density_max         2.028
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.135



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18146z
_database_code_depnum_ccdc_archive 'CCDC 1951037'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cr(CO)3{h6-(((3,5-CH3)C6H3)BPPh3)Cr(CO)3}
_chemical_name_common            18146z
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H45 B Cr2 O6 P3, C5 H12'
_chemical_formula_sum            'C58 H57 B Cr2 O6 P3'
_chemical_formula_weight         1057.75

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3153(17)
_cell_length_b                   13.6068(17)
_cell_length_c                   17.191(2)
_cell_angle_alpha                75.051(2)
_cell_angle_beta                 76.477(2)
_cell_angle_gamma                61.345(2)
_cell_volume                     2618.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2956
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.57

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1102
_exptl_transmission_factor_min   0.3800
_exptl_transmission_factor_max   0.4330
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.557
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38282
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15924
_reflns_number_gt                11704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+2.1671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15924
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.69151(3) 0.18563(3) 0.90464(2) 0.01123(7) Uani 1 1 d . . . . .
Cr2 Cr 0.79737(3) 0.36158(3) 0.47288(2) 0.02208(9) Uani 1 1 d . . . . .
P1 P 0.86149(4) 0.18604(4) 0.81463(3) 0.01259(10) Uani 1 1 d . . . . .
P2 P 0.57958(4) 0.35444(4) 0.81030(3) 0.01268(10) Uani 1 1 d . . . . .
P3 P 0.68953(4) 0.07163(4) 0.81756(3) 0.01229(10) Uani 1 1 d . . . . .
O1 O 0.80761(15) 0.00831(14) 1.04468(10) 0.0292(4) Uani 1 1 d . . . . .
O2 O 0.70013(17) 0.32183(15) 1.01523(12) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.49980(14) 0.14806(16) 1.02128(11) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.62243(18) 0.59695(16) 0.41453(12) 0.0386(5) Uani 1 1 d . . . . .
O5 O 0.86426(18) 0.46426(16) 0.57475(10) 0.0340(4) Uani 1 1 d . . . . .
O6 O 0.97340(18) 0.40294(17) 0.34375(11) 0.0405(5) Uani 1 1 d . . . . .
C1 C 0.76892(18) 0.07070(17) 0.98824(13) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.69788(19) 0.27523(18) 0.96949(14) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.56663(18) 0.16683(17) 0.97328(13) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.99067(17) 0.04905(16) 0.80560(12) 0.0146(4) Uani 1 1 d . . . . .
C5 C 1.00052(18) -0.05166(17) 0.85655(13) 0.0185(4) Uani 1 1 d . . . . .
H5 H 0.937641 -0.051889 0.896340 0.022 Uiso 1 1 calc R U . . .
C6 C 1.10186(19) -0.15290(18) 0.85008(14) 0.0222(4) Uani 1 1 d . . . . .
H6 H 1.107568 -0.221264 0.885434 0.027 Uiso 1 1 calc R U . . .
C7 C 1.19369(19) -0.15342(19) 0.79224(14) 0.0226(4) Uani 1 1 d . . . . .
H7 H 1.262563 -0.222093 0.787717 0.027 Uiso 1 1 calc R U . . .
C8 C 1.18497(19) -0.0536(2) 0.74096(14) 0.0246(5) Uani 1 1 d . . . . .
H8 H 1.247922 -0.053979 0.701030 0.030 Uiso 1 1 calc R U . . .
C9 C 1.08462(19) 0.04719(19) 0.74754(14) 0.0216(4) Uani 1 1 d . . . . .
H9 H 1.079711 0.115413 0.712344 0.026 Uiso 1 1 calc R U . . .
C10 C 0.92489(17) 0.26049(16) 0.84629(12) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.96402(18) 0.21952(18) 0.92177(13) 0.0192(4) Uani 1 1 d . . . . .
H11 H 0.955979 0.155510 0.955181 0.023 Uiso 1 1 calc R U . . .
C12 C 1.01470(19) 0.27063(19) 0.94919(14) 0.0204(4) Uani 1 1 d . . . . .
H12 H 1.041535 0.241409 1.000784 0.025 Uiso 1 1 calc R U . . .
C13 C 1.02595(19) 0.36464(18) 0.90081(14) 0.0206(4) Uani 1 1 d . . . . .
H13 H 1.060078 0.400258 0.919394 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9875(2) 0.40636(19) 0.82557(14) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.995581 0.470490 0.792464 0.030 Uiso 1 1 calc R U . . .
C15 C 0.9368(2) 0.35505(18) 0.79794(13) 0.0206(4) Uani 1 1 d . . . . .
H15 H 0.910392 0.384324 0.746214 0.025 Uiso 1 1 calc R U . . .
C16 C 0.60710(18) 0.47947(17) 0.79436(13) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.5915(2) 0.52964(19) 0.86008(13) 0.0231(5) Uani 1 1 d . . . . .
H17 H 0.567535 0.498469 0.912919 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6104(2) 0.6245(2) 0.84992(15) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.599085 0.657638 0.895502 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6459(2) 0.6705(2) 0.77326(16) 0.0301(5) Uani 1 1 d . . . . .
H19 H 0.659679 0.734747 0.766187 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6610(2) 0.6228(2) 0.70744(15) 0.0282(5) Uani 1 1 d . . . . .
H20 H 0.685313 0.654251 0.654845 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6408(2) 0.52849(18) 0.71732(13) 0.0215(4) Uani 1 1 d . . . . .
H21 H 0.650030 0.497237 0.671211 0.026 Uiso 1 1 calc R U . . .
C22 C 0.42299(17) 0.42275(16) 0.84112(12) 0.0146(4) Uani 1 1 d . . . . .
C23 C 0.38032(18) 0.43942(17) 0.92139(12) 0.0163(4) Uani 1 1 d . . . . .
H23 H 0.432706 0.411627 0.959930 0.020 Uiso 1 1 calc R U . . .
C24 C 0.26249(18) 0.49597(17) 0.94583(13) 0.0185(4) Uani 1 1 d . . . . .
H24 H 0.234702 0.507394 1.000522 0.022 Uiso 1 1 calc R U . . .
C25 C 0.18569(18) 0.53565(18) 0.88993(14) 0.0208(4) Uani 1 1 d . . . . .
H25 H 0.105076 0.574881 0.906222 0.025 Uiso 1 1 calc R U . . .
C26 C 0.22644(19) 0.51813(19) 0.81023(14) 0.0239(5) Uani 1 1 d . . . . .
H26 H 0.173576 0.544416 0.772253 0.029 Uiso 1 1 calc R U . . .
C27 C 0.34468(19) 0.46208(18) 0.78573(13) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.372105 0.450584 0.731031 0.025 Uiso 1 1 calc R U . . .
C28 C 0.55017(18) 0.08289(17) 0.80524(12) 0.0161(4) Uani 1 1 d . . . . .
C29 C 0.44437(19) 0.16177(19) 0.83683(13) 0.0203(4) Uani 1 1 d . . . . .
H29 H 0.441851 0.214655 0.864996 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3418(2) 0.1644(2) 0.82780(15) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.270024 0.219007 0.849781 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3439(2) 0.0883(2) 0.78709(16) 0.0302(5) Uani 1 1 d . . . . .
H31 H 0.273867 0.090256 0.780885 0.036 Uiso 1 1 calc R U . . .
C32 C 0.4490(2) 0.0087(2) 0.75526(17) 0.0326(6) Uani 1 1 d . . . . .
H32 H 0.451016 -0.044079 0.727285 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5511(2) 0.0061(2) 0.76414(15) 0.0255(5) Uani 1 1 d . . . . .
H33 H 0.622618 -0.048643 0.742028 0.031 Uiso 1 1 calc R U . . .
C34 C 0.76030(17) -0.08245(16) 0.85380(12) 0.0142(4) Uani 1 1 d . . . . .
C35 C 0.72469(17) -0.12577(17) 0.93193(12) 0.0147(4) Uani 1 1 d . . . . .
H35 H 0.671046 -0.075243 0.967696 0.018 Uiso 1 1 calc R U . . .
C36 C 0.76708(18) -0.24233(17) 0.95793(13) 0.0170(4) Uani 1 1 d . . . . .
H36 H 0.741410 -0.271137 1.011057 0.020 Uiso 1 1 calc R U . . .
C37 C 0.84670(18) -0.31685(17) 0.90669(13) 0.0188(4) Uani 1 1 d . . . . .
H37 H 0.875278 -0.396574 0.924478 0.023 Uiso 1 1 calc R U . . .
C38 C 0.8844(2) -0.27455(18) 0.82944(14) 0.0239(5) Uani 1 1 d . . . . .
H38 H 0.939908 -0.325338 0.794443 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8412(2) -0.15805(18) 0.80311(13) 0.0219(4) Uani 1 1 d . . . . .
H39 H 0.867022 -0.129582 0.749925 0.026 Uiso 1 1 calc R U . . .
C40 C 0.83281(18) 0.25128(17) 0.71108(12) 0.0154(4) Uani 1 1 d . . . . .
H40A H 0.805482 0.334149 0.705496 0.018 Uiso 1 1 calc R U . . .
H40B H 0.906196 0.221441 0.674438 0.018 Uiso 1 1 calc R U . . .
C41 C 0.60209(17) 0.32102(17) 0.71004(12) 0.0157(4) Uani 1 1 d . . . . .
H41A H 0.549730 0.288654 0.709448 0.019 Uiso 1 1 calc R U . . .
H41B H 0.580421 0.392490 0.670062 0.019 Uiso 1 1 calc R U . . .
C42 C 0.75663(18) 0.09644(16) 0.71399(12) 0.0152(4) Uani 1 1 d . . . . .
H42A H 0.840575 0.045685 0.710974 0.018 Uiso 1 1 calc R U . . .
H42B H 0.725138 0.075666 0.677397 0.018 Uiso 1 1 calc R U . . .
C43 C 0.7595(2) 0.24085(17) 0.58184(12) 0.0186(4) Uani 1 1 d . . . . .
C44 C 0.8734(2) 0.18568(18) 0.54088(13) 0.0246(5) Uani 1 1 d . . . . .
H44 H 0.936708 0.150727 0.571211 0.030 Uiso 1 1 calc R U . . .
C45 C 0.8955(3) 0.1810(2) 0.45767(15) 0.0346(6) Uani 1 1 d . . . . .
C46 C 0.8020(3) 0.2345(2) 0.41183(14) 0.0362(7) Uani 1 1 d . . . . .
H46 H 0.816257 0.232277 0.355371 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6886(3) 0.2908(2) 0.44857(14) 0.0309(6) Uani 1 1 d . . . . .
C48 C 0.6691(2) 0.29346(19) 0.53344(13) 0.0231(5) Uani 1 1 d . . . . .
H48 H 0.592242 0.332212 0.558279 0.028 Uiso 1 1 calc R U . . .
C49 C 1.0179(3) 0.1192(3) 0.41809(19) 0.0556(10) Uani 1 1 d . . . . .
H49A H 1.025631 0.054298 0.398178 0.083 Uiso 1 1 calc R U . . .
H49B H 1.071453 0.092144 0.457957 0.083 Uiso 1 1 calc R U . . .
H49C H 1.035862 0.171200 0.372504 0.083 Uiso 1 1 calc R U . . .
C50 C 0.5871(3) 0.3456(3) 0.40154(16) 0.0437(8) Uani 1 1 d . . . . .
H50A H 0.551847 0.294153 0.410364 0.066 Uiso 1 1 calc R U . . .
H50B H 0.613406 0.361250 0.343549 0.066 Uiso 1 1 calc R U . . .
H50C H 0.530145 0.416934 0.420092 0.066 Uiso 1 1 calc R U . . .
C51 C 0.6889(2) 0.5059(2) 0.43773(14) 0.0266(5) Uani 1 1 d . . . . .
C52 C 0.8370(2) 0.4230(2) 0.53768(13) 0.0251(5) Uani 1 1 d . . . . .
C53 C 0.9042(2) 0.3881(2) 0.39384(14) 0.0301(5) Uani 1 1 d . . . . .
C54 C 0.6256(5) 1.0446(4) 0.5295(3) 0.0989(18) Uani 1 1 d . . . . .
H54A H 0.582631 1.074592 0.579570 0.148 Uiso 1 1 calc R U . . .
H54B H 0.574644 1.078950 0.487192 0.148 Uiso 1 1 calc R U . . .
H54C H 0.691079 1.062921 0.511644 0.148 Uiso 1 1 calc R U . . .
C55 C 0.6700(5) 0.9157(4) 0.5455(3) 0.0799(14) Uani 1 1 d . . . . .
H55A H 0.723890 0.880254 0.586747 0.096 Uiso 1 1 calc R U . . .
H55B H 0.604548 0.896507 0.566600 0.096 Uiso 1 1 calc R U . . .
C56 C 0.7312(4) 0.8707(4) 0.4673(2) 0.0740(12) Uani 1 1 d . . . . .
H56A H 0.677420 0.909129 0.425834 0.089 Uiso 1 1 calc R U . . .
H56B H 0.797169 0.889251 0.447272 0.089 Uiso 1 1 calc R U . . .
C57 C 0.7735(4) 0.7473(4) 0.4772(3) 0.0797(13) Uani 1 1 d . . . . .
H57A H 0.706813 0.729634 0.495426 0.096 Uiso 1 1 calc R U . . .
H57B H 0.824235 0.709645 0.520586 0.096 Uiso 1 1 calc R U . . .
C58 C 0.8411(4) 0.6965(3) 0.3994(2) 0.0694(12) Uani 1 1 d . . . . .
H58A H 0.870535 0.613734 0.411647 0.104 Uiso 1 1 calc R U . . .
H58B H 0.905926 0.715689 0.379720 0.104 Uiso 1 1 calc R U . . .
H58C H 0.789711 0.728108 0.357513 0.104 Uiso 1 1 calc R U . . .
B1 B 0.7366(2) 0.23026(19) 0.68067(13) 0.0148(4) Uani 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 C3 1.886(2) . ?
Cr1 C1 1.887(2) . ?
Cr1 C2 1.892(2) . ?
Cr1 P1 2.4262(6) . ?
Cr1 P3 2.4296(6) . ?
Cr1 P2 2.4602(6) . ?
Cr2 C53 1.826(3) . ?
Cr2 C51 1.839(3) . ?
Cr2 C52 1.843(3) . ?
Cr2 C46 2.213(2) . ?
Cr2 C45 2.215(2) . ?
Cr2 C44 2.215(2) . ?
Cr2 C47 2.243(3) . ?
Cr2 C48 2.247(2) . ?
Cr2 C43 2.286(2) . ?
P1 C40 1.811(2) . ?
P1 C10 1.832(2) . ?
P1 C4 1.846(2) . ?
P2 C41 1.816(2) . ?
P2 C22 1.836(2) . ?
P2 C16 1.848(2) . ?
P3 C42 1.821(2) . ?
P3 C34 1.838(2) . ?
P3 C28 1.846(2) . ?
O1 C1 1.148(3) . ?
O2 C2 1.144(3) . ?
O3 C3 1.142(3) . ?
O4 C51 1.156(3) . ?
O5 C52 1.158(3) . ?
O6 C53 1.161(3) . ?
C4 C5 1.387(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.395(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 C33 1.399(3) . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.392(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 B1 1.655(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 B1 1.663(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 B1 1.668(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.410(3) . ?
C43 C44 1.428(3) . ?
C43 B1 1.635(3) . ?
C44 C45 1.403(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.412(4) . ?
C45 C49 1.512(4) . ?
C46 C47 1.400(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.428(3) . ?
C47 C50 1.506(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C54 C55 1.528(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.511(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.469(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.548(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Cr1 C1 79.36(9) . . ?
C3 Cr1 C2 93.73(9) . . ?
C1 Cr1 C2 79.98(9) . . ?
C3 Cr1 P1 173.09(6) . . ?
C1 Cr1 P1 97.28(7) . . ?
C2 Cr1 P1 91.60(7) . . ?
C3 Cr1 P3 88.56(7) . . ?
C1 Cr1 P3 100.56(7) . . ?
C2 Cr1 P3 177.71(7) . . ?
P1 Cr1 P3 86.13(2) . . ?
C3 Cr1 P2 98.00(7) . . ?
C1 Cr1 P2 171.54(7) . . ?
C2 Cr1 P2 92.24(7) . . ?
P1 Cr1 P2 86.16(2) . . ?
P3 Cr1 P2 87.34(2) . . ?
C53 Cr2 C51 88.66(11) . . ?
C53 Cr2 C52 86.35(11) . . ?
C51 Cr2 C52 88.20(11) . . ?
C53 Cr2 C46 91.98(11) . . ?
C51 Cr2 C46 111.78(11) . . ?
C52 Cr2 C46 159.93(11) . . ?
C53 Cr2 C45 87.01(10) . . ?
C51 Cr2 C45 148.34(11) . . ?
C52 Cr2 C45 122.75(11) . . ?
C46 Cr2 C45 37.19(11) . . ?
C53 Cr2 C44 111.10(10) . . ?
C51 Cr2 C44 160.05(10) . . ?
C52 Cr2 C44 95.52(10) . . ?
C46 Cr2 C44 66.44(9) . . ?
C45 Cr2 C44 36.93(8) . . ?
C53 Cr2 C47 121.31(10) . . ?
C51 Cr2 C47 89.42(10) . . ?
C52 Cr2 C47 152.18(10) . . ?
C46 Cr2 C47 36.63(11) . . ?
C45 Cr2 C47 66.55(11) . . ?
C44 Cr2 C47 78.16(10) . . ?
C53 Cr2 C48 157.67(10) . . ?
C51 Cr2 C48 95.37(10) . . ?
C52 Cr2 C48 115.67(9) . . ?
C46 Cr2 C48 66.11(9) . . ?
C45 Cr2 C48 78.05(10) . . ?
C44 Cr2 C48 65.35(9) . . ?
C47 Cr2 C48 37.09(8) . . ?
C53 Cr2 C43 147.73(10) . . ?
C51 Cr2 C43 123.52(10) . . ?
C52 Cr2 C43 91.90(9) . . ?
C46 Cr2 C43 78.91(8) . . ?
C45 Cr2 C43 66.99(8) . . ?
C44 Cr2 C43 36.96(8) . . ?
C47 Cr2 C43 66.67(8) . . ?
C48 Cr2 C43 36.22(8) . . ?
C40 P1 C10 106.80(9) . . ?
C40 P1 C4 104.61(9) . . ?
C10 P1 C4 99.43(9) . . ?
C40 P1 Cr1 112.71(7) . . ?
C10 P1 Cr1 113.27(7) . . ?
C4 P1 Cr1 118.60(6) . . ?
C41 P2 C22 106.92(9) . . ?
C41 P2 C16 105.87(9) . . ?
C22 P2 C16 98.81(9) . . ?
C41 P2 Cr1 111.19(7) . . ?
C22 P2 Cr1 115.63(7) . . ?
C16 P2 Cr1 117.18(7) . . ?
C42 P3 C34 106.77(9) . . ?
C42 P3 C28 104.19(10) . . ?
C34 P3 C28 97.53(9) . . ?
C42 P3 Cr1 113.01(7) . . ?
C34 P3 Cr1 114.44(7) . . ?
C28 P3 Cr1 119.13(7) . . ?
O1 C1 Cr1 172.7(2) . . ?
O2 C2 Cr1 173.1(2) . . ?
O3 C3 Cr1 172.05(19) . . ?
C5 C4 C9 118.49(19) . . ?
C5 C4 P1 122.56(15) . . ?
C9 C4 P1 118.89(15) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C15 118.84(19) . . ?
C11 C10 P1 117.93(15) . . ?
C15 C10 P1 123.23(16) . . ?
C12 C11 C10 121.07(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C21 117.86(19) . . ?
C17 C16 P2 119.95(15) . . ?
C21 C16 P2 122.16(16) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 118.66(19) . . ?
C27 C22 P2 121.73(16) . . ?
C23 C22 P2 119.58(16) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 118.2(2) . . ?
C29 C28 P3 123.21(16) . . ?
C33 C28 P3 118.54(16) . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C39 C34 C35 118.82(18) . . ?
C39 C34 P3 121.90(15) . . ?
C35 C34 P3 119.03(15) . . ?
C36 C35 C34 120.42(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.28(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.69(19) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.71(19) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
B1 C40 P1 114.96(13) . . ?
B1 C40 H40A 108.5 . . ?
P1 C40 H40A 108.5 . . ?
B1 C40 H40B 108.5 . . ?
P1 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
B1 C41 P2 114.48(14) . . ?
B1 C41 H41A 108.6 . . ?
P2 C41 H41A 108.6 . . ?
B1 C41 H41B 108.6 . . ?
P2 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
B1 C42 P3 114.05(13) . . ?
B1 C42 H42A 108.7 . . ?
P3 C42 H42A 108.7 . . ?
B1 C42 H42B 108.7 . . ?
P3 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C48 C43 C44 116.2(2) . . ?
C48 C43 B1 122.70(19) . . ?
C44 C43 B1 120.80(19) . . ?
C48 C43 Cr2 70.36(12) . . ?
C44 C43 Cr2 68.80(12) . . ?
B1 C43 Cr2 136.78(14) . . ?
C45 C44 C43 122.7(2) . . ?
C45 C44 Cr2 71.53(14) . . ?
C43 C44 Cr2 74.24(12) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
Cr2 C44 H44 127.8 . . ?
C44 C45 C46 119.0(2) . . ?
C44 C45 C49 120.2(3) . . ?
C46 C45 C49 120.8(2) . . ?
C44 C45 Cr2 71.53(13) . . ?
C46 C45 Cr2 71.34(14) . . ?
C49 C45 Cr2 129.0(2) . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 Cr2 72.83(14) . . ?
C45 C46 Cr2 71.47(14) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
Cr2 C46 H46 128.4 . . ?
C46 C47 C48 118.7(2) . . ?
C46 C47 C50 121.8(2) . . ?
C48 C47 C50 119.5(3) . . ?
C46 C47 Cr2 70.54(15) . . ?
C48 C47 Cr2 71.61(14) . . ?
C50 C47 Cr2 130.86(18) . . ?
C43 C48 C47 122.6(2) . . ?
C43 C48 Cr2 73.42(13) . . ?
C47 C48 Cr2 71.30(14) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
Cr2 C48 H48 129.1 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O4 C51 Cr2 178.6(2) . . ?
O5 C52 Cr2 176.4(2) . . ?
O6 C53 Cr2 178.8(2) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 109.2(4) . . ?
C56 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 C55 112.4(4) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 114.3(3) . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C43 B1 C40 109.50(17) . . ?
C43 B1 C41 110.32(16) . . ?
C40 B1 C41 111.94(16) . . ?
C43 B1 C42 103.74(16) . . ?
C40 B1 C42 110.36(16) . . ?
C41 B1 C42 110.67(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -136.27(18) . . . . ?
C10 P1 C4 C5 113.48(18) . . . . ?
Cr1 P1 C4 C5 -9.6(2) . . . . ?
C40 P1 C4 C9 46.66(19) . . . . ?
C10 P1 C4 C9 -63.58(18) . . . . ?
Cr1 P1 C4 C9 173.28(15) . . . . ?
C9 C4 C5 C6 -0.1(3) . . . . ?
P1 C4 C5 C6 -177.17(17) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
P1 C4 C9 C8 177.62(18) . . . . ?
C40 P1 C10 C11 -174.57(16) . . . . ?
C4 P1 C10 C11 -66.08(18) . . . . ?
Cr1 P1 C10 C11 60.76(17) . . . . ?
C40 P1 C10 C15 4.7(2) . . . . ?
C4 P1 C10 C15 113.15(19) . . . . ?
Cr1 P1 C10 C15 -120.01(17) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
P1 C10 C11 C12 178.98(17) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C10 -0.2(4) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
P1 C10 C15 C14 -179.07(17) . . . . ?
C41 P2 C16 C17 176.98(18) . . . . ?
C22 P2 C16 C17 66.5(2) . . . . ?
Cr1 P2 C16 C17 -58.4(2) . . . . ?
C41 P2 C16 C21 -1.4(2) . . . . ?
C22 P2 C16 C21 -111.87(19) . . . . ?
Cr1 P2 C16 C21 123.27(17) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
P2 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C17 C16 C21 C20 1.7(3) . . . . ?
P2 C16 C21 C20 -179.94(18) . . . . ?
C41 P2 C22 C27 -13.6(2) . . . . ?
C16 P2 C22 C27 96.10(18) . . . . ?
Cr1 P2 C22 C27 -137.96(16) . . . . ?
C41 P2 C22 C23 168.50(16) . . . . ?
C16 P2 C22 C23 -81.83(17) . . . . ?
Cr1 P2 C22 C23 44.11(18) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
P2 C22 C23 C24 176.70(15) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C22 0.3(3) . . . . ?
C23 C22 C27 C26 0.8(3) . . . . ?
P2 C22 C27 C26 -177.11(17) . . . . ?
C42 P3 C28 C29 -120.42(18) . . . . ?
C34 P3 C28 C29 130.09(19) . . . . ?
Cr1 P3 C28 C29 6.6(2) . . . . ?
C42 P3 C28 C33 61.53(19) . . . . ?
C34 P3 C28 C33 -47.96(19) . . . . ?
Cr1 P3 C28 C33 -171.42(15) . . . . ?
C33 C28 C29 C30 0.0(3) . . . . ?
P3 C28 C29 C30 -178.11(18) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C29 C28 C33 C32 0.0(4) . . . . ?
P3 C28 C33 C32 178.1(2) . . . . ?
C42 P3 C34 C39 -5.3(2) . . . . ?
C28 P3 C34 C39 102.06(19) . . . . ?
Cr1 P3 C34 C39 -131.10(17) . . . . ?
C42 P3 C34 C35 -179.46(16) . . . . ?
C28 P3 C34 C35 -72.11(18) . . . . ?
Cr1 P3 C34 C35 54.72(17) . . . . ?
C39 C34 C35 C36 -1.6(3) . . . . ?
P3 C34 C35 C36 172.76(16) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C37 C38 C39 C34 0.4(4) . . . . ?
C35 C34 C39 C38 0.9(3) . . . . ?
P3 C34 C39 C38 -173.27(18) . . . . ?
C10 P1 C40 B1 -159.71(14) . . . . ?
C4 P1 C40 B1 95.48(15) . . . . ?
Cr1 P1 C40 B1 -34.71(16) . . . . ?
C22 P2 C41 B1 -165.21(14) . . . . ?
C16 P2 C41 B1 90.14(15) . . . . ?
Cr1 P2 C41 B1 -38.14(16) . . . . ?
C34 P3 C42 B1 -161.19(14) . . . . ?
C28 P3 C42 B1 96.26(16) . . . . ?
Cr1 P3 C42 B1 -34.51(16) . . . . ?
C48 C43 C44 C45 -1.4(3) . . . . ?
B1 C43 C44 C45 172.2(2) . . . . ?
Cr2 C43 C44 C45 -55.1(2) . . . . ?
C48 C43 C44 Cr2 53.68(17) . . . . ?
B1 C43 C44 Cr2 -132.75(18) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
Cr2 C44 C45 C46 -55.2(2) . . . . ?
C43 C44 C45 C49 -178.8(2) . . . . ?
Cr2 C44 C45 C49 124.9(3) . . . . ?
C43 C44 C45 Cr2 56.3(2) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C49 C45 C46 C47 179.4(2) . . . . ?
Cr2 C45 C46 C47 -55.8(2) . . . . ?
C44 C45 C46 Cr2 55.3(2) . . . . ?
C49 C45 C46 Cr2 -124.8(3) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
Cr2 C46 C47 C48 -54.93(19) . . . . ?
C45 C46 C47 C50 -178.2(2) . . . . ?
Cr2 C46 C47 C50 126.7(2) . . . . ?
C45 C46 C47 Cr2 55.1(2) . . . . ?
C44 C43 C48 C47 1.1(3) . . . . ?
B1 C43 C48 C47 -172.3(2) . . . . ?
Cr2 C43 C48 C47 54.0(2) . . . . ?
C44 C43 C48 Cr2 -52.91(17) . . . . ?
B1 C43 C48 Cr2 133.66(18) . . . . ?
C46 C47 C48 C43 -0.5(3) . . . . ?
C50 C47 C48 C43 177.9(2) . . . . ?
Cr2 C47 C48 C43 -55.0(2) . . . . ?
C46 C47 C48 Cr2 54.4(2) . . . . ?
C50 C47 C48 Cr2 -127.2(2) . . . . ?
C54 C55 C56 C57 -178.3(4) . . . . ?
C55 C56 C57 C58 -177.7(4) . . . . ?
C48 C43 B1 C40 -141.0(2) . . . . ?
C44 C43 B1 C40 45.9(2) . . . . ?
Cr2 C43 B1 C40 -45.2(3) . . . . ?
C48 C43 B1 C41 -17.3(3) . . . . ?
C44 C43 B1 C41 169.52(18) . . . . ?
Cr2 C43 B1 C41 78.4(3) . . . . ?
C48 C43 B1 C42 101.2(2) . . . . ?
C44 C43 B1 C42 -71.9(2) . . . . ?
Cr2 C43 B1 C42 -163.05(17) . . . . ?
P1 C40 B1 C43 -154.88(14) . . . . ?
P1 C40 B1 C41 82.45(18) . . . . ?
P1 C40 B1 C42 -41.3(2) . . . . ?
P2 C41 B1 C43 -159.49(14) . . . . ?
P2 C41 B1 C40 -37.3(2) . . . . ?
P2 C41 B1 C42 86.28(18) . . . . ?
P3 C42 B1 C43 -159.40(14) . . . . ?
P3 C42 B1 C40 83.39(18) . . . . ?
P3 C42 B1 C41 -41.1(2) . . . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18126zzz
_database_code_depnum_ccdc_archive 'CCDC 1951036'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Cr(CO)3{h6-(PhBPPh3)Cr(CO)3}
_chemical_name_common            18126zzz
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H41 B Cr2 O6 P3'
_chemical_formula_sum            'C51 H41 B Cr2 O6 P3'
_chemical_formula_weight         957.56

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.3610(13)
_cell_length_b                   20.185(2)
_cell_length_c                   45.506(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9517(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2835
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.90

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   0.3642
_exptl_transmission_factor_max   0.4311
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3642
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89292
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9037
_reflns_number_gt                8198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+34.2701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9037
_refine_ls_number_parameters     606
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.48810(6) 0.53756(3) 0.58025(2) 0.02834(17) Uani 1 1 d . . . . .
C1 C 0.4530(4) 0.6087(2) 0.55513(12) 0.0412(11) Uani 1 1 d . . . . .
O1 O 0.4466(4) 0.65228(17) 0.53885(10) 0.0618(11) Uani 1 1 d . . . . .
C2 C 0.6312(5) 0.5928(2) 0.58662(13) 0.0479(13) Uani 1 1 d . . . . .
O2 O 0.7138(4) 0.63005(18) 0.58863(12) 0.0756(14) Uani 1 1 d . . . . .
C3 C 0.5523(5) 0.4961(2) 0.54624(11) 0.0421(12) Uani 1 1 d . . . . .
O3 O 0.5954(4) 0.47411(18) 0.52512(8) 0.0614(11) Uani 1 1 d . . . . .
P1 P 0.40089(10) 0.58132(5) 0.62575(2) 0.0282(2) Uani 1 1 d . . . . .
C4 C 0.2462(4) 0.62583(19) 0.62428(9) 0.0302(9) Uani 1 1 d D . . . .
C5 C 0.1898(4) 0.6451(2) 0.59802(11) 0.0418(11) Uani 1 1 d D . . . .
H5A H 0.231725 0.634928 0.580008 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0730(5) 0.6792(3) 0.59752(13) 0.0527(14) Uani 1 1 d D . . . .
H6A H 0.035638 0.691919 0.579296 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0123(5) 0.6944(2) 0.62323(14) 0.0550(15) Uani 1 1 d D . . . .
H7A H -0.067681 0.717366 0.622884 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0659(5) 0.6766(3) 0.64947(13) 0.0549(15) Uani 1 1 d D . . . .
H8A H 0.023670 0.687694 0.667332 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1821(5) 0.6423(2) 0.65012(11) 0.0466(12) Uani 1 1 d D . . . .
H9A H 0.218246 0.629822 0.668494 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5030(4) 0.6456(2) 0.64196(10) 0.0384(11) Uani 1 1 d D . . . .
C11 C 0.4998(6) 0.7088(3) 0.63023(13) 0.0651(17) Uani 1 1 d D . . . .
H11A H 0.439850 0.718896 0.615087 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5831(7) 0.7576(3) 0.64035(15) 0.077(2) Uani 1 1 d D . . . .
H12A H 0.581291 0.800291 0.631619 0.092 Uiso 1 1 calc R U . . .
C13 C 0.6674(5) 0.7450(3) 0.66258(13) 0.0642(18) Uani 1 1 d D . . . .
H13A H 0.721711 0.779060 0.670013 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6723(6) 0.6827(3) 0.67397(15) 0.0726(19) Uani 1 1 d D . . . .
H14A H 0.733704 0.672716 0.688841 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5889(5) 0.6332(3) 0.66419(13) 0.0571(15) Uani 1 1 d D . . . .
H15A H 0.591602 0.590586 0.673005 0.069 Uiso 1 1 calc R U . . .
P2 P 0.57606(10) 0.44526(5) 0.60871(2) 0.0271(2) Uani 1 1 d . . . . .
C16 C 0.6890(4) 0.4662(2) 0.63829(11) 0.0383(11) Uani 1 1 d D . . . .
C17 C 0.7930(5) 0.5075(3) 0.63267(15) 0.0634(17) Uani 1 1 d D . . . .
H17A H 0.805477 0.524423 0.613400 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8791(5) 0.5245(3) 0.6548(2) 0.088(3) Uani 1 1 d D . . . .
H18A H 0.949782 0.552998 0.650628 0.105 Uiso 1 1 calc R U . . .
C19 C 0.8621(6) 0.5000(3) 0.68270(19) 0.084(2) Uani 1 1 d D . . . .
H19A H 0.920781 0.511684 0.697888 0.101 Uiso 1 1 calc R U . . .
C20 C 0.7614(6) 0.4593(3) 0.68852(15) 0.076(2) Uani 1 1 d D . . . .
H20A H 0.749575 0.442654 0.707864 0.091 Uiso 1 1 calc R U . . .
C21 C 0.6757(5) 0.4417(3) 0.66660(11) 0.0522(14) Uani 1 1 d D . . . .
H21A H 0.606600 0.412361 0.670992 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6655(10) 0.3824(5) 0.5869(3) 0.0296(14) Uani 0.740(14) 1 d D . P A 1
C23 C 0.7973(9) 0.3785(6) 0.5882(2) 0.057(3) Uani 0.740(14) 1 d D . P A 1
H23A H 0.844580 0.407296 0.600685 0.069 Uiso 0.740(14) 1 calc R U P A 1
C24 C 0.8611(10) 0.3321(7) 0.5711(2) 0.083(5) Uani 0.740(14) 1 d D . P A 1
H24A H 0.952473 0.329393 0.572147 0.099 Uiso 0.740(14) 1 calc R U P A 1
C25 C 0.7971(9) 0.2904(6) 0.5528(2) 0.051(3) Uani 0.740(14) 1 d D . P A 1
H25A H 0.843167 0.258976 0.541369 0.061 Uiso 0.740(14) 1 calc R U P A 1
C26 C 0.6652(9) 0.2940(4) 0.5511(2) 0.057(3) Uani 0.740(14) 1 d D . P A 1
H26A H 0.619065 0.264479 0.538700 0.069 Uiso 0.740(14) 1 calc R U P A 1
C27 C 0.5995(8) 0.3408(4) 0.5676(2) 0.056(3) Uani 0.740(14) 1 d D . P A 1
H27A H 0.508528 0.344673 0.565701 0.067 Uiso 0.740(14) 1 calc R U P A 1
C22' C 0.679(3) 0.3864(13) 0.5895(8) 0.0296(14) Uani 0.260(14) 1 d D . P A 2
C23' C 0.801(3) 0.4025(14) 0.5796(6) 0.057(3) Uani 0.260(14) 1 d D . P A 2
H23B H 0.834370 0.445090 0.584060 0.069 Uiso 0.260(14) 1 calc R U P A 2
C24' C 0.875(3) 0.3590(16) 0.5634(7) 0.083(5) Uani 0.260(14) 1 d D . P A 2
H24B H 0.958984 0.372222 0.557124 0.099 Uiso 0.260(14) 1 calc R U P A 2
C25' C 0.831(2) 0.2975(16) 0.5565(8) 0.051(3) Uani 0.260(14) 1 d D . P A 2
H25B H 0.883299 0.266964 0.545916 0.061 Uiso 0.260(14) 1 calc R U P A 2
C26' C 0.710(2) 0.2813(11) 0.5652(6) 0.057(3) Uani 0.260(14) 1 d D . P A 2
H26B H 0.675254 0.239391 0.559841 0.069 Uiso 0.260(14) 1 calc R U P A 2
C27' C 0.635(2) 0.3244(12) 0.5817(6) 0.056(3) Uani 0.260(14) 1 d D . P A 2
H27B H 0.551127 0.310976 0.587755 0.067 Uiso 0.260(14) 1 calc R U P A 2
P3 P 0.28285(11) 0.47767(5) 0.57641(2) 0.0269(2) Uani 1 1 d . . . . .
C28 C 0.2798(6) 0.3980(3) 0.55742(14) 0.0312(12) Uani 0.897(5) 1 d D . P B 1
C29 C 0.3193(6) 0.3950(3) 0.52823(12) 0.0562(18) Uani 0.897(5) 1 d D . P B 1
H29A H 0.349800 0.433998 0.518856 0.067 Uiso 0.897(5) 1 calc R U P B 1
C30 C 0.3150(7) 0.3361(3) 0.51256(14) 0.072(2) Uani 0.897(5) 1 d D . P B 1
H30A H 0.343024 0.334883 0.492692 0.086 Uiso 0.897(5) 1 calc R U P B 1
C31 C 0.2700(7) 0.2795(3) 0.52583(17) 0.0585(18) Uani 0.897(5) 1 d D . P B 1
H31A H 0.267496 0.238945 0.515225 0.070 Uiso 0.897(5) 1 calc R U P B 1
C32 C 0.2287(5) 0.2816(2) 0.55448(13) 0.0444(14) Uani 0.897(5) 1 d D . P B 1
H32A H 0.196141 0.242718 0.563575 0.053 Uiso 0.897(5) 1 calc R U P B 1
C33 C 0.2342(4) 0.3402(2) 0.57013(11) 0.0307(11) Uani 0.897(5) 1 d D . P B 1
H33A H 0.206187 0.340878 0.590004 0.037 Uiso 0.897(5) 1 calc R U P B 1
C28' C 0.296(4) 0.3900(19) 0.5576(11) 0.0312(12) Uani 0.103(5) 1 d D . P B 2
C29' C 0.405(3) 0.3613(19) 0.5453(9) 0.0562(18) Uani 0.103(5) 1 d D . P B 2
H29B H 0.485750 0.382970 0.547062 0.067 Uiso 0.103(5) 1 calc R U P B 2
C30' C 0.397(4) 0.3014(19) 0.5304(10) 0.072(2) Uani 0.103(5) 1 d D . P B 2
H30B H 0.472681 0.282611 0.522132 0.086 Uiso 0.103(5) 1 calc R U P B 2
C31' C 0.282(4) 0.269(2) 0.5275(12) 0.0585(18) Uani 0.103(5) 1 d D . P B 2
H31B H 0.277301 0.228258 0.517295 0.070 Uiso 0.103(5) 1 calc R U P B 2
C32' C 0.174(3) 0.2965(17) 0.5396(9) 0.0444(14) Uani 0.103(5) 1 d D . P B 2
H32B H 0.092895 0.274494 0.537750 0.053 Uiso 0.103(5) 1 calc R U P B 2
C33' C 0.181(3) 0.3564(16) 0.5544(8) 0.0307(11) Uani 0.103(5) 1 d D . P B 2
H33B H 0.104578 0.374797 0.562634 0.037 Uiso 0.103(5) 1 calc R U P B 2
C34 C 0.1606(5) 0.5195(2) 0.55400(9) 0.0386(11) Uani 1 1 d D . . . .
C35 C 0.1967(6) 0.5507(3) 0.52798(10) 0.0599(17) Uani 1 1 d D . . . .
H35A H 0.284723 0.550727 0.522144 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1057(9) 0.5814(3) 0.51063(15) 0.097(3) Uani 1 1 d D . . . .
H36A H 0.131481 0.603535 0.493159 0.116 Uiso 1 1 calc R U . . .
C37 C -0.0207(9) 0.5803(4) 0.51844(16) 0.105(3) Uani 1 1 d D . . . .
H37A H -0.083242 0.601125 0.506288 0.125 Uiso 1 1 calc R U . . .
C38 C -0.0587(7) 0.5491(4) 0.54382(14) 0.085(2) Uani 1 1 d D . . . .
H38A H -0.147263 0.548626 0.549195 0.102 Uiso 1 1 calc R U . . .
C39 C 0.0317(5) 0.5184(3) 0.56163(11) 0.0561(15) Uani 1 1 d D . . . .
H39A H 0.004961 0.496551 0.579099 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3755(4) 0.5162(2) 0.65251(9) 0.0307(9) Uani 1 1 d . . . . .
H40A H 0.457916 0.507730 0.662863 0.037 Uiso 1 1 calc R U . . .
H40B H 0.312358 0.531889 0.667275 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4446(4) 0.4003(2) 0.62565(9) 0.0263(8) Uani 1 1 d . . . . .
H41A H 0.409464 0.368731 0.611029 0.032 Uiso 1 1 calc R U . . .
H41B H 0.480103 0.373820 0.642098 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2134(4) 0.4615(2) 0.61232(8) 0.0271(9) Uani 1 1 d . . . . .
H42A H 0.161371 0.500313 0.618330 0.032 Uiso 1 1 calc R U . . .
H42B H 0.154268 0.423075 0.610758 0.032 Uiso 1 1 calc R U . . .
B1 B 0.3230(4) 0.4457(2) 0.63852(10) 0.0252(9) Uani 1 1 d . . . . .
C43 C 0.2467(4) 0.4025(2) 0.66341(8) 0.0283(9) Uani 1 1 d . . . . .
C44 C 0.1718(4) 0.4310(2) 0.68634(9) 0.0338(10) Uani 1 1 d . . . . .
H44A H 0.169137 0.477966 0.687863 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1020(4) 0.3938(3) 0.70674(10) 0.0400(11) Uani 1 1 d . . . . .
H45A H 0.053685 0.415421 0.721670 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1032(5) 0.3247(3) 0.70515(10) 0.0432(12) Uani 1 1 d . . . . .
H46A H 0.055921 0.299057 0.718969 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1745(5) 0.2936(3) 0.68309(10) 0.0413(11) Uani 1 1 d . . . . .
H47A H 0.175631 0.246598 0.681753 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2451(4) 0.3321(2) 0.66276(9) 0.0334(10) Uani 1 1 d . . . . .
H48A H 0.293604 0.309993 0.648011 0.040 Uiso 1 1 calc R U . . .
Cr2 Cr 0.30521(7) 0.36041(4) 0.70782(2) 0.03275(18) Uani 1 1 d . . . . .
C49 C 0.4534(5) 0.3130(3) 0.70282(11) 0.0452(12) Uani 1 1 d . . . . .
O4 O 0.5480(4) 0.2840(2) 0.69967(10) 0.0698(13) Uani 1 1 d . . . . .
C50 C 0.4053(5) 0.4291(3) 0.71983(11) 0.0513(13) Uani 1 1 d . . . . .
O5 O 0.4708(5) 0.4723(2) 0.72780(10) 0.0799(14) Uani 1 1 d . . . . .
C51 C 0.3042(5) 0.3325(3) 0.74599(11) 0.0560(15) Uani 1 1 d . . . . .
O6 O 0.3063(4) 0.3144(3) 0.77001(8) 0.0965(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 1.871(5) . ?
Cr1 C2 1.877(5) . ?
Cr1 C3 1.881(5) . ?
Cr1 P1 2.4256(12) . ?
Cr1 P2 2.4450(13) . ?
Cr1 P3 2.4524(13) . ?
C1 O1 1.152(6) . ?
C2 O2 1.143(6) . ?
C3 O3 1.149(6) . ?
P1 C40 1.811(4) . ?
P1 C10 1.829(4) . ?
P1 C4 1.838(4) . ?
C4 C5 1.386(6) . ?
C4 C9 1.391(6) . ?
C5 C6 1.393(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.363(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.365(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.370(6) . ?
C10 C11 1.383(7) . ?
C11 C12 1.389(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.360(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.362(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
P2 C41 1.810(4) . ?
P2 C22' 1.82(2) . ?
P2 C16 1.833(5) . ?
P2 C22 1.859(9) . ?
C16 C21 1.387(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.388(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.355(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(9) . ?
C22 C27 1.393(9) . ?
C23 C24 1.386(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.354(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C22' C23' 1.373(14) . ?
C22' C27' 1.380(14) . ?
C23' C24' 1.384(13) . ?
C23' H23B 0.9500 . ?
C24' C25' 1.361(14) . ?
C24' H24B 0.9500 . ?
C25' C26' 1.359(14) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.386(13) . ?
C26' H26B 0.9500 . ?
C27' H27B 0.9500 . ?
P3 C42 1.815(4) . ?
P3 C28 1.826(5) . ?
P3 C34 1.833(5) . ?
P3 C28' 1.97(3) . ?
C28 C33 1.385(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.387(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.374(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C28' C33' 1.380(14) . ?
C28' C29' 1.383(14) . ?
C29' C30' 1.389(14) . ?
C29' H29B 0.9500 . ?
C30' C31' 1.363(14) . ?
C30' H30B 0.9500 . ?
C31' C32' 1.366(14) . ?
C31' H31B 0.9500 . ?
C32' C33' 1.387(14) . ?
C32' H32B 0.9500 . ?
C33' H33B 0.9500 . ?
C34 C39 1.380(7) . ?
C34 C35 1.392(6) . ?
C35 C36 1.378(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.357(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.385(7) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 B1 1.650(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 B1 1.666(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 B1 1.677(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
B1 C43 1.633(6) . ?
C43 C48 1.422(6) . ?
C43 C44 1.422(6) . ?
C43 Cr2 2.274(4) . ?
C44 C45 1.397(6) . ?
C44 Cr2 2.213(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.397(7) . ?
C45 Cr2 2.212(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.396(7) . ?
C46 Cr2 2.217(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.413(6) . ?
C47 Cr2 2.218(5) . ?
C47 H47A 0.9500 . ?
C48 Cr2 2.217(4) . ?
C48 H48A 0.9500 . ?
Cr2 C50 1.816(6) . ?
Cr2 C49 1.823(5) . ?
Cr2 C51 1.826(5) . ?
C49 O4 1.150(6) . ?
C50 O5 1.163(6) . ?
C51 O6 1.153(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
C1 Cr1 C2 78.0(2) . . ?
C1 Cr1 C3 84.7(2) . . ?
C2 Cr1 C3 96.4(2) . . ?
C1 Cr1 P1 99.77(15) . . ?
C2 Cr1 P1 86.92(17) . . ?
C3 Cr1 P1 174.93(14) . . ?
C1 Cr1 P2 168.74(15) . . ?
C2 Cr1 P2 94.36(16) . . ?
C3 Cr1 P2 87.98(15) . . ?
P1 Cr1 P2 87.95(4) . . ?
C1 Cr1 P3 99.57(15) . . ?
C2 Cr1 P3 171.31(16) . . ?
C3 Cr1 P3 91.65(16) . . ?
P1 Cr1 P3 85.26(4) . . ?
P2 Cr1 P3 89.16(4) . . ?
O1 C1 Cr1 171.9(4) . . ?
O2 C2 Cr1 173.9(5) . . ?
O3 C3 Cr1 176.0(4) . . ?
C40 P1 C10 109.1(2) . . ?
C40 P1 C4 104.6(2) . . ?
C10 P1 C4 99.93(19) . . ?
C40 P1 Cr1 111.32(14) . . ?
C10 P1 Cr1 112.76(15) . . ?
C4 P1 Cr1 118.14(14) . . ?
C5 C4 C9 117.4(4) . . ?
C5 C4 P1 122.4(3) . . ?
C9 C4 P1 120.2(4) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C4 121.0(5) . . ?
C8 C9 H9A 119.5 . . ?
C4 C9 H9A 119.5 . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 P1 123.0(4) . . ?
C11 C10 P1 119.0(4) . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C10 C15 C14 120.6(6) . . ?
C10 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C41 P2 C22' 108.6(9) . . ?
C41 P2 C16 106.4(2) . . ?
C22' P2 C16 97.4(11) . . ?
C41 P2 C22 105.1(4) . . ?
C16 P2 C22 103.4(4) . . ?
C41 P2 Cr1 109.12(14) . . ?
C22' P2 Cr1 117.4(13) . . ?
C16 P2 Cr1 116.84(15) . . ?
C22 P2 Cr1 115.0(4) . . ?
C21 C16 C17 117.6(5) . . ?
C21 C16 P2 122.5(3) . . ?
C17 C16 P2 119.9(4) . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C23 C22 C27 118.8(7) . . ?
C23 C22 P2 120.9(6) . . ?
C27 C22 P2 120.2(7) . . ?
C22 C23 C24 119.3(8) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 122.0(8) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C22 120.7(7) . . ?
C26 C27 H27A 119.6 . . ?
C22 C27 H27A 119.6 . . ?
C23' C22' C27' 115.8(17) . . ?
C23' C22' P2 122.7(17) . . ?
C27' C22' P2 121.2(18) . . ?
C22' C23' C24' 122.5(17) . . ?
C22' C23' H23B 118.8 . . ?
C24' C23' H23B 118.8 . . ?
C25' C24' C23' 120.9(17) . . ?
C25' C24' H24B 119.5 . . ?
C23' C24' H24B 119.5 . . ?
C26' C25' C24' 117.6(17) . . ?
C26' C25' H25B 121.2 . . ?
C24' C25' H25B 121.2 . . ?
C25' C26' C27' 121.7(16) . . ?
C25' C26' H26B 119.2 . . ?
C27' C26' H26B 119.2 . . ?
C22' C27' C26' 121.4(16) . . ?
C22' C27' H27B 119.3 . . ?
C26' C27' H27B 119.3 . . ?
C42 P3 C28 105.1(2) . . ?
C42 P3 C34 108.0(2) . . ?
C28 P3 C34 97.5(3) . . ?
C42 P3 C28' 104.9(15) . . ?
C34 P3 C28' 102.7(16) . . ?
C42 P3 Cr1 111.63(13) . . ?
C28 P3 Cr1 118.88(18) . . ?
C34 P3 Cr1 114.33(15) . . ?
C28' P3 Cr1 114.4(11) . . ?
C33 C28 C29 117.5(5) . . ?
C33 C28 P3 123.4(4) . . ?
C29 C28 P3 119.0(4) . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 121.3(5) . . ?
C32 C33 H33A 119.3 . . ?
C28 C33 H33A 119.3 . . ?
C33' C28' C29' 117.1(19) . . ?
C33' C28' P3 115(2) . . ?
C29' C28' P3 127(2) . . ?
C28' C29' C30' 120.9(18) . . ?
C28' C29' H29B 119.5 . . ?
C30' C29' H29B 119.5 . . ?
C31' C30' C29' 120.9(18) . . ?
C31' C30' H30B 119.6 . . ?
C29' C30' H30B 119.6 . . ?
C30' C31' C32' 119.2(19) . . ?
C30' C31' H31B 120.4 . . ?
C32' C31' H31B 120.4 . . ?
C31' C32' C33' 120.1(18) . . ?
C31' C32' H32B 119.9 . . ?
C33' C32' H32B 119.9 . . ?
C28' C33' C32' 121.8(18) . . ?
C28' C33' H33B 119.1 . . ?
C32' C33' H33B 119.1 . . ?
C39 C34 C35 118.8(5) . . ?
C39 C34 P3 121.4(4) . . ?
C35 C34 P3 119.7(4) . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.3(6) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C34 C39 C38 120.0(6) . . ?
C34 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
B1 C40 P1 114.5(3) . . ?
B1 C40 H40A 108.6 . . ?
P1 C40 H40A 108.6 . . ?
B1 C40 H40B 108.6 . . ?
P1 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
B1 C41 P2 116.3(3) . . ?
B1 C41 H41A 108.2 . . ?
P2 C41 H41A 108.2 . . ?
B1 C41 H41B 108.2 . . ?
P2 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
B1 C42 P3 113.9(3) . . ?
B1 C42 H42A 108.8 . . ?
P3 C42 H42A 108.8 . . ?
B1 C42 H42B 108.8 . . ?
P3 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 B1 C40 110.6(3) . . ?
C43 B1 C41 108.4(3) . . ?
C40 B1 C41 111.2(3) . . ?
C43 B1 C42 105.5(3) . . ?
C40 B1 C42 109.6(3) . . ?
C41 B1 C42 111.5(3) . . ?
C48 C43 C44 114.4(4) . . ?
C48 C43 B1 121.7(4) . . ?
C44 C43 B1 123.8(4) . . ?
C48 C43 Cr2 69.4(2) . . ?
C44 C43 Cr2 69.2(2) . . ?
B1 C43 Cr2 133.4(3) . . ?
C45 C44 C43 123.5(4) . . ?
C45 C44 Cr2 71.5(3) . . ?
C43 C44 Cr2 73.9(2) . . ?
C45 C44 H44A 118.2 . . ?
C43 C44 H44A 118.2 . . ?
Cr2 C44 H44A 128.9 . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 Cr2 71.8(3) . . ?
C44 C45 Cr2 71.7(3) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
Cr2 C45 H45A 128.7 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 Cr2 71.7(3) . . ?
C45 C46 Cr2 71.4(3) . . ?
C47 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?
Cr2 C46 H46A 128.9 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 Cr2 71.6(3) . . ?
C48 C47 Cr2 71.4(3) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
Cr2 C47 H47A 129.2 . . ?
C47 C48 C43 122.9(4) . . ?
C47 C48 Cr2 71.4(3) . . ?
C43 C48 Cr2 73.7(2) . . ?
C47 C48 H48A 118.5 . . ?
C43 C48 H48A 118.5 . . ?
Cr2 C48 H48A 128.7 . . ?
C50 Cr2 C49 87.6(2) . . ?
C50 Cr2 C51 87.3(3) . . ?
C49 Cr2 C51 87.8(2) . . ?
C50 Cr2 C45 108.5(2) . . ?
C49 Cr2 C45 163.5(2) . . ?
C51 Cr2 C45 96.3(2) . . ?
C50 Cr2 C44 89.9(2) . . ?
C49 Cr2 C44 144.0(2) . . ?
C51 Cr2 C44 128.0(2) . . ?
C45 Cr2 C44 36.80(16) . . ?
C50 Cr2 C46 143.5(2) . . ?
C49 Cr2 C46 128.1(2) . . ?
C51 Cr2 C46 86.9(2) . . ?
C45 Cr2 C46 36.78(18) . . ?
C44 Cr2 C46 66.17(18) . . ?
C50 Cr2 C48 129.5(2) . . ?
C49 Cr2 C48 89.2(2) . . ?
C51 Cr2 C48 143.0(2) . . ?
C45 Cr2 C48 77.91(17) . . ?
C44 Cr2 C48 65.32(17) . . ?
C46 Cr2 C48 66.45(16) . . ?
C50 Cr2 C47 165.0(2) . . ?
C49 Cr2 C47 97.6(2) . . ?
C51 Cr2 C47 106.9(2) . . ?
C45 Cr2 C47 65.98(19) . . ?
C44 Cr2 C47 77.69(18) . . ?
C46 Cr2 C47 36.68(18) . . ?
C48 Cr2 C47 37.14(15) . . ?
C50 Cr2 C43 97.72(19) . . ?
C49 Cr2 C43 108.03(19) . . ?
C51 Cr2 C43 163.5(2) . . ?
C45 Cr2 C43 67.22(15) . . ?
C44 Cr2 C43 36.93(15) . . ?
C46 Cr2 C43 79.72(16) . . ?
C48 Cr2 C43 36.87(15) . . ?
C47 Cr2 C43 67.30(16) . . ?
O4 C49 Cr2 178.9(5) . . ?
O5 C50 Cr2 178.8(5) . . ?
O6 C51 Cr2 178.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -135.9(4) . . . . ?
C10 P1 C4 C5 111.1(4) . . . . ?
Cr1 P1 C4 C5 -11.5(4) . . . . ?
C40 P1 C4 C9 45.0(4) . . . . ?
C10 P1 C4 C9 -67.9(4) . . . . ?
Cr1 P1 C4 C9 169.4(3) . . . . ?
C9 C4 C5 C6 -0.5(7) . . . . ?
P1 C4 C5 C6 -179.6(4) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 C4 0.5(8) . . . . ?
C5 C4 C9 C8 0.1(7) . . . . ?
P1 C4 C9 C8 179.2(4) . . . . ?
C40 P1 C10 C15 26.0(5) . . . . ?
C4 P1 C10 C15 135.4(4) . . . . ?
Cr1 P1 C10 C15 -98.3(4) . . . . ?
C40 P1 C10 C11 -158.0(4) . . . . ?
C4 P1 C10 C11 -48.6(5) . . . . ?
Cr1 P1 C10 C11 77.7(5) . . . . ?
C15 C10 C11 C12 1.3(9) . . . . ?
P1 C10 C11 C12 -174.9(5) . . . . ?
C10 C11 C12 C13 -1.9(10) . . . . ?
C11 C12 C13 C14 2.7(10) . . . . ?
C12 C13 C14 C15 -3.1(10) . . . . ?
C11 C10 C15 C14 -1.7(8) . . . . ?
P1 C10 C15 C14 174.4(5) . . . . ?
C13 C14 C15 C10 2.6(10) . . . . ?
C41 P2 C16 C21 7.9(5) . . . . ?
C22' P2 C16 C21 -104.1(11) . . . . ?
C22 P2 C16 C21 -102.5(6) . . . . ?
Cr1 P2 C16 C21 130.0(4) . . . . ?
C41 P2 C16 C17 -172.7(4) . . . . ?
C22' P2 C16 C17 75.4(11) . . . . ?
C22 P2 C16 C17 76.9(6) . . . . ?
Cr1 P2 C16 C17 -50.5(4) . . . . ?
C21 C16 C17 C18 -1.1(8) . . . . ?
P2 C16 C17 C18 179.4(4) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C20 0.2(11) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C17 C16 C21 C20 1.6(8) . . . . ?
P2 C16 C21 C20 -178.9(4) . . . . ?
C41 P2 C22 C23 -133.5(10) . . . . ?
C16 P2 C22 C23 -22.0(11) . . . . ?
Cr1 P2 C22 C23 106.5(10) . . . . ?
C41 P2 C22 C27 50.3(11) . . . . ?
C16 P2 C22 C27 161.7(9) . . . . ?
Cr1 P2 C22 C27 -69.8(11) . . . . ?
C27 C22 C23 C24 -2.1(14) . . . . ?
P2 C22 C23 C24 -178.4(8) . . . . ?
C22 C23 C24 C25 0.4(13) . . . . ?
C23 C24 C25 C26 0.1(14) . . . . ?
C24 C25 C26 C27 1.2(15) . . . . ?
C25 C26 C27 C22 -2.9(14) . . . . ?
C23 C22 C27 C26 3.4(16) . . . . ?
P2 C22 C27 C26 179.7(7) . . . . ?
C41 P2 C22' C23' -166(2) . . . . ?
C16 P2 C22' C23' -56(3) . . . . ?
Cr1 P2 C22' C23' 70(3) . . . . ?
C41 P2 C22' C27' 20(3) . . . . ?
C16 P2 C22' C27' 130(3) . . . . ?
Cr1 P2 C22' C27' -105(3) . . . . ?
C27' C22' C23' C24' -1(3) . . . . ?
P2 C22' C23' C24' -176(3) . . . . ?
C22' C23' C24' C25' 0(2) . . . . ?
C23' C24' C25' C26' 2(3) . . . . ?
C24' C25' C26' C27' -3(3) . . . . ?
C23' C22' C27' C26' 1(4) . . . . ?
P2 C22' C27' C26' 175(2) . . . . ?
C25' C26' C27' C22' 1(3) . . . . ?
C42 P3 C28 C33 -1.2(6) . . . . ?
C34 P3 C28 C33 -112.2(5) . . . . ?
Cr1 P3 C28 C33 124.6(5) . . . . ?
C42 P3 C28 C29 175.7(5) . . . . ?
C34 P3 C28 C29 64.7(6) . . . . ?
Cr1 P3 C28 C29 -58.5(6) . . . . ?
C33 C28 C29 C30 -0.9(10) . . . . ?
P3 C28 C29 C30 -178.0(5) . . . . ?
C28 C29 C30 C31 0.5(11) . . . . ?
C29 C30 C31 C32 0.5(12) . . . . ?
C30 C31 C32 C33 -1.1(11) . . . . ?
C31 C32 C33 C28 0.7(9) . . . . ?
C29 C28 C33 C32 0.3(9) . . . . ?
P3 C28 C33 C32 177.2(4) . . . . ?
C33' C28' C29' C30' 0(3) . . . . ?
P3 C28' C29' C30' -174(4) . . . . ?
C28' C29' C30' C31' 0(2) . . . . ?
C29' C30' C31' C32' 0(3) . . . . ?
C30' C31' C32' C33' 0(3) . . . . ?
C29' C28' C33' C32' 0(4) . . . . ?
P3 C28' C33' C32' 175(4) . . . . ?
C31' C32' C33' C28' 0(4) . . . . ?
C42 P3 C34 C39 -17.2(5) . . . . ?
C28 P3 C34 C39 91.4(5) . . . . ?
C28' P3 C34 C39 93.3(13) . . . . ?
Cr1 P3 C34 C39 -142.2(4) . . . . ?
C42 P3 C34 C35 165.7(4) . . . . ?
C28 P3 C34 C35 -85.7(4) . . . . ?
C28' P3 C34 C35 -83.8(13) . . . . ?
Cr1 P3 C34 C35 40.7(4) . . . . ?
C39 C34 C35 C36 1.8(8) . . . . ?
P3 C34 C35 C36 179.0(4) . . . . ?
C34 C35 C36 C37 -1.5(10) . . . . ?
C35 C36 C37 C38 0.7(12) . . . . ?
C36 C37 C38 C39 -0.2(12) . . . . ?
C35 C34 C39 C38 -1.3(8) . . . . ?
P3 C34 C39 C38 -178.4(5) . . . . ?
C37 C38 C39 C34 0.5(10) . . . . ?
C10 P1 C40 B1 -162.8(3) . . . . ?
C4 P1 C40 B1 91.0(3) . . . . ?
Cr1 P1 C40 B1 -37.7(3) . . . . ?
C22' P2 C41 B1 -167.9(13) . . . . ?
C16 P2 C41 B1 88.2(3) . . . . ?
C22 P2 C41 B1 -162.6(5) . . . . ?
Cr1 P2 C41 B1 -38.7(3) . . . . ?
C28 P3 C42 B1 95.0(3) . . . . ?
C34 P3 C42 B1 -161.8(3) . . . . ?
C28' P3 C42 B1 89.2(14) . . . . ?
Cr1 P3 C42 B1 -35.2(3) . . . . ?
P1 C40 B1 C43 -156.0(3) . . . . ?
P1 C40 B1 C41 83.5(4) . . . . ?
P1 C40 B1 C42 -40.1(4) . . . . ?
P2 C41 B1 C43 -157.8(3) . . . . ?
P2 C41 B1 C40 -36.0(4) . . . . ?
P2 C41 B1 C42 86.5(4) . . . . ?
P3 C42 B1 C43 -155.9(3) . . . . ?
P3 C42 B1 C40 85.0(4) . . . . ?
P3 C42 B1 C41 -38.5(4) . . . . ?
C40 B1 C43 C48 -149.8(4) . . . . ?
C41 B1 C43 C48 -27.7(5) . . . . ?
C42 B1 C43 C48 91.8(4) . . . . ?
C40 B1 C43 C44 33.6(5) . . . . ?
C41 B1 C43 C44 155.7(4) . . . . ?
C42 B1 C43 C44 -84.8(4) . . . . ?
C40 B1 C43 Cr2 -59.0(5) . . . . ?
C41 B1 C43 Cr2 63.1(5) . . . . ?
C42 B1 C43 Cr2 -177.3(3) . . . . ?
C48 C43 C44 C45 0.1(6) . . . . ?
B1 C43 C44 C45 176.9(4) . . . . ?
Cr2 C43 C44 C45 -54.1(4) . . . . ?
C48 C43 C44 Cr2 54.1(3) . . . . ?
B1 C43 C44 Cr2 -129.0(4) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
Cr2 C44 C45 C46 -55.3(4) . . . . ?
C43 C44 C45 Cr2 55.1(4) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
Cr2 C45 C46 C47 -55.2(4) . . . . ?
C44 C45 C46 Cr2 55.2(4) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
Cr2 C46 C47 C48 -54.7(4) . . . . ?
C45 C46 C47 Cr2 55.1(4) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
Cr2 C47 C48 C43 -55.3(4) . . . . ?
C46 C47 C48 Cr2 54.8(4) . . . . ?
C44 C43 C48 C47 0.3(6) . . . . ?
B1 C43 C48 C47 -176.6(4) . . . . ?
Cr2 C43 C48 C47 54.3(4) . . . . ?
C44 C43 C48 Cr2 -54.0(3) . . . . ?
B1 C43 C48 Cr2 129.1(4) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.077

# start Validation Reply Form
_vrf_PLAT213_18126zzz            
;
PROBLEM: Atom C18 has ADP max/min Ratio ..... 3.2 prolat
RESPONSE: ...
;
_vrf_PLAT220_18126zzz            
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 4.0 Ratio
RESPONSE: ... Acknowledged VGY.
;
_vrf_PLAT341_18126zzz            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.00803 Ang.
RESPONSE: ... Acknowledged VGY.
;
_vrf_PLAT410_18126zzz            
;
PROBLEM: Short Intra H...H Contact H33A ..H42B . 1.98 Ang.
RESPONSE: ... Acknowledged - This is a disordered pair. VGY.
;
_vrf_PLAT411_18126zzz            
;
PROBLEM: Short Inter H...H Contact H39A ..H23B . 2.06 Ang.
RESPONSE: ... Acknowledged - This is a disordered pair. VGY.
;
_vrf_PLAT906_18126zzz            
;
PROBLEM: Large K Value in the Analysis of Variance ...... 7.553 Check
RESPONSE: ... Acknowledged VGY.
;
_vrf_PLAT910_18126zzz            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 7 Note
RESPONSE: ... Acknowledged VGY.
;
_vrf_PLAT911_18126zzz            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
RESPONSE: ... Acknowledged VGY.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_18151b
_database_code_depnum_ccdc_archive 'CCDC 1951035'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young Jr.'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2019-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Et4N][Cr(CO)3{h6-(((3,5-CH3)C6H3)BPPh3)Cr(CO)3}]'
_chemical_name_common            18151b
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H45 B Cr2 O6 P3, C8 H20 N'
_chemical_formula_sum            'C61 H65 B Cr2 N O6 P3'
_chemical_formula_weight         1115.86

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'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   12.1469(16)
_cell_length_b                   17.619(2)
_cell_length_c                   32.885(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.643(3)
_cell_angle_gamma                90
_cell_volume                     7014.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2956
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.57

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   0.3800
_exptl_transmission_factor_max   0.4330
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101735
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17530
_reflns_number_gt                13712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+15.6449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17530
_refine_ls_number_parameters     726
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.32215(4) 0.15065(3) 0.38628(2) 0.02578(12) Uani 1 1 d . . . . .
C1 C 0.3535(3) 0.0496(2) 0.38153(12) 0.0402(8) Uani 1 1 d . . . . .
O1 O 0.3649(3) -0.01587(16) 0.38187(11) 0.0617(9) Uani 1 1 d . . . . .
C2 C 0.3088(3) 0.1256(2) 0.43974(12) 0.0354(8) Uani 1 1 d . . . . .
O2 O 0.2930(2) 0.10337(19) 0.47207(9) 0.0542(8) Uani 1 1 d . . . . .
C3 C 0.1780(3) 0.1198(2) 0.37853(12) 0.0373(8) Uani 1 1 d . . . . .
O3 O 0.0903(2) 0.09292(17) 0.37551(12) 0.0592(9) Uani 1 1 d . . . . .
P1 P 0.51360(6) 0.18601(5) 0.39530(2) 0.02318(16) Uani 1 1 d . . . . .
C4 C 0.6168(3) 0.1375(2) 0.36597(9) 0.0311(7) Uani 1 1 d . . . . .
C5 C 0.5907(4) 0.0746(2) 0.34207(12) 0.0466(10) Uani 1 1 d . . . . .
H5A H 0.517260 0.055579 0.339793 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6720(5) 0.0387(3) 0.32124(14) 0.0679(15) Uani 1 1 d . . . . .
H6A H 0.653656 -0.005145 0.305329 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7774(4) 0.0661(4) 0.32347(14) 0.0733(18) Uani 1 1 d . . . . .
H7A H 0.831778 0.041354 0.309011 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8052(4) 0.1294(3) 0.34667(15) 0.0635(14) Uani 1 1 d . . . . .
H8A H 0.878477 0.148667 0.348206 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7248(3) 0.1650(3) 0.36781(13) 0.0464(10) Uani 1 1 d . . . . .
H9A H 0.743847 0.208759 0.383753 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5810(3) 0.16861(19) 0.44674(9) 0.0295(7) Uani 1 1 d . . . . .
C11 C 0.5712(3) 0.0970(2) 0.46388(12) 0.0389(8) Uani 1 1 d . . . . .
H11A H 0.532804 0.058157 0.448529 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6167(3) 0.0815(3) 0.50318(13) 0.0512(11) Uani 1 1 d . . . . .
H12A H 0.608823 0.032394 0.514526 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6727(4) 0.1365(3) 0.52544(12) 0.0554(12) Uani 1 1 d . . . . .
H13A H 0.701027 0.126155 0.552650 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6886(4) 0.2078(3) 0.50862(13) 0.0576(12) Uani 1 1 d . . . . .
H14A H 0.730864 0.245219 0.523731 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6420(4) 0.2240(2) 0.46935(11) 0.0456(9) Uani 1 1 d . . . . .
H15A H 0.651614 0.272801 0.457898 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3375(3) 0.3287(2) 0.44622(9) 0.0301(7) Uani 1 1 d . . . . .
P2 P 0.28525(6) 0.28292(4) 0.39738(2) 0.02200(16) Uani 1 1 d . . . . .
C17 C 0.3889(3) 0.2910(2) 0.47870(12) 0.0447(9) Uani 1 1 d . . . . .
H17A H 0.398354 0.237631 0.477001 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4282(4) 0.3289(3) 0.51466(13) 0.0556(11) Uani 1 1 d . . . . .
H18A H 0.460312 0.300729 0.537216 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4206(4) 0.4039(3) 0.51718(15) 0.0587(13) Uani 1 1 d . . . . .
H19A H 0.447581 0.429009 0.541544 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3747(4) 0.4450(3) 0.48543(13) 0.0531(11) Uani 1 1 d . . . . .
H20A H 0.370440 0.498751 0.487359 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3341(4) 0.4083(2) 0.45005(12) 0.0454(9) Uani 1 1 d . . . . .
H21A H 0.302979 0.437614 0.427761 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1386(3) 0.30713(19) 0.39891(10) 0.0298(7) Uani 1 1 d . . . . .
C23 C 0.0711(3) 0.2620(2) 0.42010(15) 0.0508(11) Uani 1 1 d . . . . .
H23A H 0.101983 0.220390 0.435488 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0420(4) 0.2759(3) 0.4195(2) 0.0744(17) Uani 1 1 d . . . . .
H24A H -0.087314 0.243605 0.434137 0.089 Uiso 1 1 calc R U . . .
C25 C -0.0881(3) 0.3357(3) 0.39796(18) 0.0637(14) Uani 1 1 d . . . . .
H25A H -0.165460 0.344341 0.397101 0.076 Uiso 1 1 calc R U . . .
C26 C -0.0219(3) 0.3834(3) 0.37746(12) 0.0480(10) Uani 1 1 d . . . . .
H26A H -0.053117 0.425998 0.363078 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0908(3) 0.3691(2) 0.37783(10) 0.0366(8) Uani 1 1 d . . . . .
H27A H 0.135893 0.402160 0.363503 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2112(3) 0.22640(18) 0.28653(10) 0.0296(7) Uani 1 1 d . . . . .
P3 P 0.33384(6) 0.18451(5) 0.31595(2) 0.02583(17) Uani 1 1 d . . . . .
C29 C 0.1101(3) 0.2332(2) 0.30296(11) 0.0349(8) Uani 1 1 d . . . . .
H29A H 0.102651 0.216452 0.330067 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0193(3) 0.2642(2) 0.28034(12) 0.0406(9) Uani 1 1 d . . . . .
H30A H -0.049262 0.268678 0.292098 0.049 Uiso 1 1 calc R U . . .
C31 C 0.0286(3) 0.2883(2) 0.24091(12) 0.0443(9) Uani 1 1 d . . . . .
H31A H -0.033334 0.309622 0.225491 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1287(3) 0.2814(2) 0.22389(12) 0.0424(9) Uani 1 1 d . . . . .
H32A H 0.135469 0.297899 0.196710 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2191(3) 0.2502(2) 0.24649(11) 0.0357(7) Uani 1 1 d . . . . .
H33A H 0.287263 0.245147 0.234488 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3561(3) 0.1055(2) 0.28093(11) 0.0363(8) Uani 1 1 d . . . . .
C35 C 0.2963(4) 0.0396(2) 0.28445(14) 0.0496(10) Uani 1 1 d . . . . .
H35A H 0.245016 0.035793 0.304677 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3110(5) -0.0219(3) 0.25822(17) 0.0679(15) Uani 1 1 d . . . . .
H36A H 0.268831 -0.066946 0.260383 0.081 Uiso 1 1 calc R U . . .
C37 C 0.3863(5) -0.0167(3) 0.22958(15) 0.0688(16) Uani 1 1 d . . . . .
H37A H 0.397028 -0.058735 0.212239 0.083 Uiso 1 1 calc R U . . .
C38 C 0.4463(4) 0.0482(3) 0.22557(13) 0.0586(13) Uani 1 1 d . . . . .
H38A H 0.497745 0.051465 0.205357 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4314(3) 0.1095(2) 0.25136(12) 0.0459(10) Uani 1 1 d . . . . .
H39A H 0.473218 0.154541 0.248686 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5387(2) 0.28542(17) 0.38464(8) 0.0217(5) Uani 1 1 d . . . . .
H40A H 0.525590 0.315897 0.409078 0.026 Uiso 1 1 calc R U . . .
H40B H 0.617137 0.291917 0.379176 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3380(2) 0.34617(17) 0.35957(9) 0.0234(6) Uani 1 1 d . . . . .
H41A H 0.284000 0.348545 0.335378 0.028 Uiso 1 1 calc R U . . .
H41B H 0.345644 0.397931 0.371174 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4412(2) 0.25378(18) 0.30803(9) 0.0250(6) Uani 1 1 d . . . . .
H42A H 0.511833 0.226636 0.305742 0.030 Uiso 1 1 calc R U . . .
H42B H 0.422319 0.280303 0.281852 0.030 Uiso 1 1 calc R U . . .
B1 B 0.4591(3) 0.31814(19) 0.34509(10) 0.0218(6) Uani 1 1 d . . . . .
C43 C 0.5207(3) 0.38805(18) 0.32325(9) 0.0257(6) Uani 1 1 d . . . . .
C44 C 0.6322(3) 0.37963(18) 0.31273(9) 0.0260(6) Uani 1 1 d . . . . .
H44A H 0.678117 0.338406 0.326387 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6849(3) 0.4335(2) 0.28989(10) 0.0334(7) Uani 1 1 d . . . . .
C46 C 0.6271(3) 0.5001(2) 0.27744(12) 0.0418(9) Uani 1 1 d . . . . .
H46A H 0.667993 0.542733 0.265412 0.050 Uiso 1 1 calc R U . . .
C47 C 0.5187(3) 0.5118(2) 0.28735(12) 0.0429(9) Uani 1 1 d . . . . .
C48 C 0.4678(3) 0.4553(2) 0.30974(11) 0.0348(7) Uani 1 1 d . . . . .
H48A H 0.396897 0.468640 0.321469 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7999(3) 0.4207(2) 0.27774(12) 0.0438(9) Uani 1 1 d . . . . .
H49A H 0.840931 0.389234 0.298327 0.066 Uiso 1 1 calc R U . . .
H49B H 0.837285 0.469717 0.275699 0.066 Uiso 1 1 calc R U . . .
H49C H 0.796525 0.394961 0.251265 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4571(4) 0.5829(3) 0.27352(18) 0.0674(15) Uani 1 1 d . . . . .
H50A H 0.393230 0.589684 0.289578 0.101 Uiso 1 1 calc R U . . .
H50B H 0.431701 0.578330 0.244569 0.101 Uiso 1 1 calc R U . . .
H50C H 0.506234 0.626861 0.277445 0.101 Uiso 1 1 calc R U . . .
Cr2 Cr 0.62560(5) 0.49177(3) 0.34450(2) 0.03591(15) Uani 1 1 d . . . . .
C51 C 0.5807(4) 0.5835(3) 0.36254(19) 0.0671(14) Uani 1 1 d . . . . .
O4 O 0.5546(4) 0.6423(2) 0.37377(17) 0.1097(17) Uani 1 1 d . . . . .
C52 C 0.6351(4) 0.4571(2) 0.39737(13) 0.0538(11) Uani 1 1 d . . . . .
O5 O 0.6452(4) 0.4367(2) 0.43139(9) 0.0796(12) Uani 1 1 d . . . . .
C53 C 0.7649(4) 0.5282(2) 0.35580(14) 0.0520(10) Uani 1 1 d . . . . .
O6 O 0.8530(3) 0.5535(2) 0.36288(13) 0.0807(11) Uani 1 1 d . . . . .
N1 N 1.0000(4) 0.4925(3) 0.50167(17) 0.0511(15) Uani 0.5 1 d D . P A -1
C54 C 0.9396(6) 0.4317(5) 0.4757(2) 0.065(3) Uani 0.5 1 d D . P A -1
H54A H 0.901827 0.456386 0.451386 0.078 Uiso 0.5 1 calc R U P A -1
H54B H 0.994945 0.396197 0.466059 0.078 Uiso 0.5 1 calc R U P A -1
C55 C 0.8557(17) 0.3866(11) 0.4967(6) 0.086(4) Uani 0.5 1 d D . P A -1
H55A H 0.821304 0.349077 0.477632 0.129 Uiso 0.5 1 calc R U P A -1
H55B H 0.892158 0.360430 0.520381 0.129 Uiso 0.5 1 calc R U P A -1
H55C H 0.798808 0.420768 0.505671 0.129 Uiso 0.5 1 calc R U P A -1
C56 C 0.9211(6) 0.5553(4) 0.5120(2) 0.058(2) Uani 0.5 1 d D . P A -1
H56A H 0.859461 0.532257 0.525680 0.069 Uiso 0.5 1 calc R U P A -1
H56B H 0.960621 0.590116 0.531834 0.069 Uiso 0.5 1 calc R U P A -1
C57 C 0.873(3) 0.6011(16) 0.4763(4) 0.096(4) Uani 0.5 1 d D . P A -1
H57A H 0.823839 0.639966 0.485789 0.145 Uiso 0.5 1 calc R U P A -1
H57B H 0.933398 0.625574 0.462953 0.145 Uiso 0.5 1 calc R U P A -1
H57C H 0.832014 0.567587 0.456785 0.145 Uiso 0.5 1 calc R U P A -1
C58 C 1.0906(7) 0.5235(5) 0.4770(3) 0.081(3) Uani 0.5 1 d D . P A -1
H58A H 1.144084 0.482288 0.473087 0.097 Uiso 0.5 1 calc R U P A -1
H58B H 1.057126 0.538273 0.449697 0.097 Uiso 0.5 1 calc R U P A -1
C59 C 1.1528(17) 0.5906(11) 0.4955(6) 0.086(4) Uani 0.5 1 d D . P A -1
H59A H 1.209102 0.606492 0.477495 0.129 Uiso 0.5 1 calc R U P A -1
H59B H 1.101322 0.632590 0.498731 0.129 Uiso 0.5 1 calc R U P A -1
H59C H 1.188490 0.576470 0.522177 0.129 Uiso 0.5 1 calc R U P A -1
C60 C 1.0488(7) 0.4596(5) 0.5419(2) 0.066(2) Uani 0.5 1 d D . P A -1
H60A H 1.094487 0.499126 0.556518 0.079 Uiso 0.5 1 calc R U P A -1
H60B H 0.987575 0.447068 0.558873 0.079 Uiso 0.5 1 calc R U P A -1
C61 C 1.119(3) 0.3898(15) 0.5382(4) 0.096(4) Uani 0.5 1 d D . P A -1
H61A H 1.146380 0.372660 0.565492 0.145 Uiso 0.5 1 calc R U P A -1
H61B H 1.073797 0.349583 0.524574 0.145 Uiso 0.5 1 calc R U P A -1
H61C H 1.180940 0.401754 0.522215 0.145 Uiso 0.5 1 calc R U P A -1
N2 N 0.0076(4) 0.0088(4) 0.50918(16) 0.075(3) Uani 0.5 1 d D . P B -1
C62 C -0.0536(7) -0.0665(6) 0.5081(3) 0.104(4) Uani 0.5 1 d D . P B -1
H62A H -0.062565 -0.082373 0.536487 0.125 Uiso 0.5 1 calc R U P B -1
H62B H -0.128451 -0.058396 0.494482 0.125 Uiso 0.5 1 calc R U P B -1
C63 C 0.0003(15) -0.1301(6) 0.4867(6) 0.160(7) Uani 0.5 1 d D . P B -1
H63A H -0.045089 -0.175964 0.487595 0.240 Uiso 0.5 1 calc R U P B -1
H63B H 0.007629 -0.115944 0.458227 0.240 Uiso 0.5 1 calc R U P B -1
H63C H 0.073683 -0.139982 0.500340 0.240 Uiso 0.5 1 calc R U P B -1
C64 C 0.0088(6) 0.0422(6) 0.4665(2) 0.083(4) Uani 0.5 1 d D . P B -1
H64A H 0.057035 0.087589 0.467948 0.099 Uiso 0.5 1 calc R U P B -1
H64B H 0.041848 0.004575 0.448778 0.099 Uiso 0.5 1 calc R U P B -1
C65 C -0.1029(8) 0.0645(11) 0.4471(4) 0.103(5) Uani 0.5 1 d D . P B -1
H65A H -0.094836 0.085390 0.419870 0.154 Uiso 0.5 1 calc R U P B -1
H65B H -0.150868 0.019756 0.444769 0.154 Uiso 0.5 1 calc R U P B -1
H65C H -0.135653 0.102921 0.463974 0.154 Uiso 0.5 1 calc R U P B -1
C66 C -0.0520(8) 0.0616(7) 0.5367(3) 0.125(5) Uani 0.5 1 d D . P B -1
H66A H -0.130948 0.063742 0.526646 0.150 Uiso 0.5 1 calc R U P B -1
H66B H -0.047527 0.039794 0.564521 0.150 Uiso 0.5 1 calc R U P B -1
C67 C -0.0073(16) 0.1413(7) 0.5392(6) 0.160(7) Uani 0.5 1 d D . P B -1
H67A H -0.049981 0.171443 0.557463 0.240 Uiso 0.5 1 calc R U P B -1
H67B H 0.070377 0.140168 0.549928 0.240 Uiso 0.5 1 calc R U P B -1
H67C H -0.013195 0.164159 0.511984 0.240 Uiso 0.5 1 calc R U P B -1
C68 C 0.1275(5) -0.0014(5) 0.5254(2) 0.067(3) Uani 0.5 1 d D . P B -1
H68A H 0.163756 -0.035584 0.506640 0.081 Uiso 0.5 1 calc R U P B -1
H68B H 0.164844 0.048444 0.524842 0.081 Uiso 0.5 1 calc R U P B -1
C69 C 0.1448(9) -0.0331(11) 0.5678(4) 0.103(5) Uani 0.5 1 d D . P B -1
H69A H 0.224146 -0.037668 0.575588 0.154 Uiso 0.5 1 calc R U P B -1
H69B H 0.111348 0.000924 0.586917 0.154 Uiso 0.5 1 calc R U P B -1
H69C H 0.110257 -0.083304 0.568672 0.154 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 1.829(4) . ?
Cr1 C2 1.832(4) . ?
Cr1 C3 1.832(4) . ?
Cr1 P1 2.4025(10) . ?
Cr1 P3 2.4040(10) . ?
Cr1 P2 2.4065(10) . ?
C1 O1 1.162(4) . ?
C2 O2 1.164(4) . ?
C3 O3 1.162(4) . ?
P1 C40 1.817(3) . ?
P1 C10 1.844(3) . ?
P1 C4 1.852(3) . ?
C4 C5 1.381(5) . ?
C4 C9 1.396(5) . ?
C5 C6 1.397(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.364(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(5) . ?
C10 C15 1.401(5) . ?
C11 C12 1.391(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.363(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.364(5) . ?
C16 C21 1.409(5) . ?
C16 P2 1.862(3) . ?
P2 C41 1.824(3) . ?
P2 C22 1.837(3) . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.328(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.353(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.373(5) . ?
C22 C27 1.395(5) . ?
C23 C24 1.394(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(5) . ?
C28 C33 1.393(5) . ?
C28 P3 1.862(3) . ?
P3 C42 1.821(3) . ?
P3 C34 1.841(3) . ?
C29 C30 1.390(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(6) . ?
C34 C39 1.390(6) . ?
C35 C36 1.406(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.368(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.369(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.394(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 B1 1.660(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 B1 1.658(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 B1 1.666(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
B1 C43 1.637(5) . ?
C43 C48 1.402(4) . ?
C43 C44 1.433(4) . ?
C43 Cr2 2.304(3) . ?
C44 C45 1.397(4) . ?
C44 Cr2 2.239(3) . ?
C44 H44A 1.0000 . ?
C45 C46 1.411(5) . ?
C45 C49 1.500(5) . ?
C45 Cr2 2.238(4) . ?
C46 C47 1.397(6) . ?
C46 Cr2 2.212(4) . ?
C46 H46A 1.0000 . ?
C47 C48 1.411(5) . ?
C47 C50 1.511(5) . ?
C47 Cr2 2.224(4) . ?
C48 Cr2 2.245(4) . ?
C48 H48A 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Cr2 C53 1.819(5) . ?
Cr2 C51 1.820(5) . ?
Cr2 C52 1.838(5) . ?
C51 O4 1.153(6) . ?
C52 O5 1.172(5) . ?
C53 O6 1.165(5) . ?
N1 C54 1.521(4) . ?
N1 C58 1.521(4) . ?
N1 C56 1.521(4) . ?
N1 C60 1.521(4) . ?
C54 C55 1.504(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.503(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.504(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.503(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N2 C62 1.519(4) . ?
N2 C68 1.520(4) . ?
N2 C66 1.522(4) . ?
N2 C64 1.522(4) . ?
C62 C63 1.502(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.504(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.504(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.503(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cr1 C2 83.27(17) . . ?
C1 Cr1 C3 84.41(17) . . ?
C2 Cr1 C3 84.52(16) . . ?
C1 Cr1 P1 93.25(12) . . ?
C2 Cr1 P1 95.95(11) . . ?
C3 Cr1 P1 177.54(12) . . ?
C1 Cr1 P3 97.49(13) . . ?
C2 Cr1 P3 178.28(11) . . ?
C3 Cr1 P3 94.01(13) . . ?
P1 Cr1 P3 85.55(3) . . ?
C1 Cr1 P2 176.09(13) . . ?
C2 Cr1 P2 93.19(12) . . ?
C3 Cr1 P2 96.95(11) . . ?
P1 Cr1 P2 85.44(3) . . ?
P3 Cr1 P2 86.09(3) . . ?
O1 C1 Cr1 172.1(4) . . ?
O2 C2 Cr1 172.6(3) . . ?
O3 C3 Cr1 172.7(3) . . ?
C40 P1 C10 105.55(15) . . ?
C40 P1 C4 102.32(15) . . ?
C10 P1 C4 97.58(14) . . ?
C40 P1 Cr1 113.72(9) . . ?
C10 P1 Cr1 115.05(11) . . ?
C4 P1 Cr1 120.35(12) . . ?
C5 C4 C9 118.4(3) . . ?
C5 C4 P1 122.2(3) . . ?
C9 C4 P1 119.4(3) . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C8 C9 C4 121.1(5) . . ?
C8 C9 H9A 119.5 . . ?
C4 C9 H9A 119.5 . . ?
C11 C10 C15 118.4(3) . . ?
C11 C10 P1 118.4(3) . . ?
C15 C10 P1 123.2(3) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
C17 C16 C21 115.4(3) . . ?
C17 C16 P2 124.6(3) . . ?
C21 C16 P2 119.8(3) . . ?
C41 P2 C22 105.77(15) . . ?
C41 P2 C16 102.09(15) . . ?
C22 P2 C16 98.04(14) . . ?
C41 P2 Cr1 114.10(10) . . ?
C22 P2 Cr1 114.97(11) . . ?
C16 P2 Cr1 119.67(11) . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C16 121.9(4) . . ?
C20 C21 H21A 119.0 . . ?
C16 C21 H21A 119.0 . . ?
C23 C22 C27 117.7(3) . . ?
C23 C22 P2 120.0(3) . . ?
C27 C22 P2 122.3(3) . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 H27A 119.5 . . ?
C22 C27 H27A 119.5 . . ?
C29 C28 C33 118.2(3) . . ?
C29 C28 P3 121.9(3) . . ?
C33 C28 P3 119.8(3) . . ?
C42 P3 C34 105.92(16) . . ?
C42 P3 C28 102.27(15) . . ?
C34 P3 C28 97.29(14) . . ?
C42 P3 Cr1 113.75(10) . . ?
C34 P3 Cr1 115.92(13) . . ?
C28 P3 Cr1 119.42(12) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C28 120.9(4) . . ?
C32 C33 H33A 119.6 . . ?
C28 C33 H33A 119.6 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 P3 118.6(3) . . ?
C39 C34 P3 122.5(3) . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C34 C39 C38 120.7(4) . . ?
C34 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
B1 C40 P1 112.9(2) . . ?
B1 C40 H40A 109.0 . . ?
P1 C40 H40A 109.0 . . ?
B1 C40 H40B 109.0 . . ?
P1 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
B1 C41 P2 112.49(19) . . ?
B1 C41 H41A 109.1 . . ?
P2 C41 H41A 109.1 . . ?
B1 C41 H41B 109.1 . . ?
P2 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
B1 C42 P3 113.8(2) . . ?
B1 C42 H42A 108.8 . . ?
P3 C42 H42A 108.8 . . ?
B1 C42 H42B 108.8 . . ?
P3 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 B1 C41 110.5(2) . . ?
C43 B1 C40 110.3(2) . . ?
C41 B1 C40 110.7(2) . . ?
C43 B1 C42 103.2(2) . . ?
C41 B1 C42 110.3(2) . . ?
C40 B1 C42 111.7(2) . . ?
C48 C43 C44 115.4(3) . . ?
C48 C43 B1 124.1(3) . . ?
C44 C43 B1 120.2(3) . . ?
C48 C43 Cr2 69.75(19) . . ?
C44 C43 Cr2 69.18(18) . . ?
B1 C43 Cr2 136.5(2) . . ?
C45 C44 C43 122.9(3) . . ?
C45 C44 Cr2 71.8(2) . . ?
C43 C44 Cr2 74.09(18) . . ?
C45 C44 H44A 118.1 . . ?
C43 C44 H44A 118.1 . . ?
Cr2 C44 H44A 118.1 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 C49 121.2(3) . . ?
C46 C45 C49 119.9(3) . . ?
C44 C45 Cr2 71.88(19) . . ?
C46 C45 Cr2 70.5(2) . . ?
C49 C45 Cr2 130.5(3) . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 Cr2 72.1(2) . . ?
C45 C46 Cr2 72.5(2) . . ?
C47 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
Cr2 C46 H46A 119.2 . . ?
C46 C47 C48 118.6(3) . . ?
C46 C47 C50 120.4(4) . . ?
C48 C47 C50 121.0(4) . . ?
C46 C47 Cr2 71.2(2) . . ?
C48 C47 Cr2 72.4(2) . . ?
C50 C47 Cr2 128.9(3) . . ?
C43 C48 C47 123.6(3) . . ?
C43 C48 Cr2 74.37(19) . . ?
C47 C48 Cr2 70.8(2) . . ?
C43 C48 H48A 117.6 . . ?
C47 C48 H48A 117.6 . . ?
Cr2 C48 H48A 117.6 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 Cr2 C51 85.3(2) . . ?
C53 Cr2 C52 86.4(2) . . ?
C51 Cr2 C52 89.1(2) . . ?
C53 Cr2 C46 95.61(19) . . ?
C51 Cr2 C46 107.0(2) . . ?
C52 Cr2 C46 163.84(17) . . ?
C53 Cr2 C47 125.88(18) . . ?
C51 Cr2 C47 88.0(2) . . ?
C52 Cr2 C47 147.12(19) . . ?
C46 Cr2 C47 36.71(15) . . ?
C53 Cr2 C45 88.36(18) . . ?
C51 Cr2 C45 142.5(2) . . ?
C52 Cr2 C45 127.39(17) . . ?
C46 Cr2 C45 36.97(13) . . ?
C47 Cr2 C45 66.34(14) . . ?
C53 Cr2 C44 109.80(17) . . ?
C51 Cr2 C44 163.39(19) . . ?
C52 Cr2 C44 98.42(15) . . ?
C46 Cr2 C44 65.77(13) . . ?
C47 Cr2 C44 77.66(13) . . ?
C45 Cr2 C44 36.37(12) . . ?
C53 Cr2 C48 161.18(18) . . ?
C51 Cr2 C48 98.9(2) . . ?
C52 Cr2 C48 111.85(18) . . ?
C46 Cr2 C48 65.59(14) . . ?
C47 Cr2 C48 36.80(13) . . ?
C45 Cr2 C48 77.12(13) . . ?
C44 Cr2 C48 64.59(12) . . ?
C53 Cr2 C43 145.50(16) . . ?
C51 Cr2 C43 129.06(19) . . ?
C52 Cr2 C43 90.81(15) . . ?
C46 Cr2 C43 78.41(13) . . ?
C47 Cr2 C43 66.36(13) . . ?
C45 Cr2 C43 66.34(12) . . ?
C44 Cr2 C43 36.72(11) . . ?
C48 Cr2 C43 35.89(11) . . ?
O4 C51 Cr2 178.4(6) . . ?
O5 C52 Cr2 177.1(4) . . ?
O6 C53 Cr2 178.1(4) . . ?
C54 N1 C58 106.9(4) . . ?
C54 N1 C56 110.7(3) . . ?
C58 N1 C56 110.8(3) . . ?
C54 N1 C60 110.9(3) . . ?
C58 N1 C60 110.7(3) . . ?
C56 N1 C60 106.9(4) . . ?
C55 C54 N1 115.5(5) . . ?
C55 C54 H54A 108.4 . . ?
N1 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
N1 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N1 115.1(5) . . ?
C57 C56 H56A 108.5 . . ?
N1 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
N1 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N1 115.4(5) . . ?
C59 C58 H58A 108.4 . . ?
N1 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
N1 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N1 115.1(5) . . ?
C61 C60 H60A 108.5 . . ?
N1 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
N1 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 N2 C68 111.0(3) . . ?
C62 N2 C66 107.0(4) . . ?
C68 N2 C66 110.6(3) . . ?
C62 N2 C64 110.9(3) . . ?
C68 N2 C64 106.8(4) . . ?
C66 N2 C64 110.6(3) . . ?
C63 C62 N2 115.6(5) . . ?
C63 C62 H62A 108.4 . . ?
N2 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
N2 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 N2 114.7(5) . . ?
C65 C64 H64A 108.6 . . ?
N2 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
N2 C64 H64B 108.6 . . ?
H64A C64 H64B 107.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N2 114.6(5) . . ?
C67 C66 H66A 108.6 . . ?
N2 C66 H66A 108.6 . . ?
C67 C66 H66B 108.6 . . ?
N2 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 N2 115.4(5) . . ?
C69 C68 H68A 108.4 . . ?
N2 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
N2 C68 H68B 108.4 . . ?
H68A C68 H68B 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P1 C4 C5 -135.0(3) . . . . ?
C10 P1 C4 C5 117.2(3) . . . . ?
Cr1 P1 C4 C5 -7.8(3) . . . . ?
C40 P1 C4 C9 44.8(3) . . . . ?
C10 P1 C4 C9 -63.0(3) . . . . ?
Cr1 P1 C4 C9 172.1(2) . . . . ?
C9 C4 C5 C6 1.6(6) . . . . ?
P1 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C4 0.1(7) . . . . ?
C5 C4 C9 C8 -1.0(6) . . . . ?
P1 C4 C9 C8 179.1(3) . . . . ?
C40 P1 C10 C11 177.3(3) . . . . ?
C4 P1 C10 C11 -77.6(3) . . . . ?
Cr1 P1 C10 C11 51.1(3) . . . . ?
C40 P1 C10 C15 -2.9(3) . . . . ?
C4 P1 C10 C15 102.1(3) . . . . ?
Cr1 P1 C10 C15 -129.2(3) . . . . ?
C15 C10 C11 C12 2.7(5) . . . . ?
P1 C10 C11 C12 -177.6(3) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 -2.5(7) . . . . ?
C12 C13 C14 C15 3.2(7) . . . . ?
C13 C14 C15 C10 -1.0(7) . . . . ?
C11 C10 C15 C14 -1.9(6) . . . . ?
P1 C10 C15 C14 178.3(3) . . . . ?
C17 C16 P2 C41 -132.9(3) . . . . ?
C21 C16 P2 C41 41.4(3) . . . . ?
C17 C16 P2 C22 119.0(3) . . . . ?
C21 C16 P2 C22 -66.7(3) . . . . ?
C17 C16 P2 Cr1 -5.9(4) . . . . ?
C21 C16 P2 Cr1 168.4(2) . . . . ?
C21 C16 C17 C18 4.5(6) . . . . ?
P2 C16 C17 C18 179.0(3) . . . . ?
C16 C17 C18 C19 -3.1(7) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C18 C19 C20 C21 0.8(7) . . . . ?
C19 C20 C21 C16 0.9(7) . . . . ?
C17 C16 C21 C20 -3.4(6) . . . . ?
P2 C16 C21 C20 -178.2(3) . . . . ?
C41 P2 C22 C23 170.4(3) . . . . ?
C16 P2 C22 C23 -84.6(3) . . . . ?
Cr1 P2 C22 C23 43.5(3) . . . . ?
C41 P2 C22 C27 -7.2(3) . . . . ?
C16 P2 C22 C27 97.8(3) . . . . ?
Cr1 P2 C22 C27 -134.0(3) . . . . ?
C27 C22 C23 C24 2.2(6) . . . . ?
P2 C22 C23 C24 -175.5(4) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C24 C25 C26 C27 1.9(7) . . . . ?
C25 C26 C27 C22 -0.3(6) . . . . ?
C23 C22 C27 C26 -1.7(5) . . . . ?
P2 C22 C27 C26 175.9(3) . . . . ?
C29 C28 P3 C42 -131.8(3) . . . . ?
C33 C28 P3 C42 49.7(3) . . . . ?
C29 C28 P3 C34 120.1(3) . . . . ?
C33 C28 P3 C34 -58.4(3) . . . . ?
C29 C28 P3 Cr1 -5.3(3) . . . . ?
C33 C28 P3 Cr1 176.3(2) . . . . ?
C33 C28 C29 C30 -1.1(5) . . . . ?
P3 C28 C29 C30 -179.5(3) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C32 C33 C28 -0.7(6) . . . . ?
C29 C28 C33 C32 1.2(5) . . . . ?
P3 C28 C33 C32 179.7(3) . . . . ?
C42 P3 C34 C35 170.8(3) . . . . ?
C28 P3 C34 C35 -84.2(3) . . . . ?
Cr1 P3 C34 C35 43.6(3) . . . . ?
C42 P3 C34 C39 -8.7(3) . . . . ?
C28 P3 C34 C39 96.3(3) . . . . ?
Cr1 P3 C34 C39 -135.9(3) . . . . ?
C39 C34 C35 C36 -0.6(6) . . . . ?
P3 C34 C35 C36 179.9(3) . . . . ?
C34 C35 C36 C37 1.1(7) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C35 C34 C39 C38 0.1(6) . . . . ?
P3 C34 C39 C38 179.7(3) . . . . ?
C37 C38 C39 C34 -0.2(6) . . . . ?
C10 P1 C40 B1 -165.5(2) . . . . ?
C4 P1 C40 B1 92.9(2) . . . . ?
Cr1 P1 C40 B1 -38.5(2) . . . . ?
C22 P2 C41 B1 -164.9(2) . . . . ?
C16 P2 C41 B1 93.0(2) . . . . ?
Cr1 P2 C41 B1 -37.5(2) . . . . ?
C34 P3 C42 B1 -163.8(2) . . . . ?
C28 P3 C42 B1 94.9(2) . . . . ?
Cr1 P3 C42 B1 -35.3(2) . . . . ?
P2 C41 B1 C43 -161.99(19) . . . . ?
P2 C41 B1 C40 -39.5(3) . . . . ?
P2 C41 B1 C42 84.6(3) . . . . ?
P1 C40 B1 C43 -152.3(2) . . . . ?
P1 C40 B1 C41 85.2(3) . . . . ?
P1 C40 B1 C42 -38.1(3) . . . . ?
P3 C42 B1 C43 -159.31(19) . . . . ?
P3 C42 B1 C41 -41.3(3) . . . . ?
P3 C42 B1 C40 82.2(3) . . . . ?
C41 B1 C43 C48 -14.5(4) . . . . ?
C40 B1 C43 C48 -137.2(3) . . . . ?
C42 B1 C43 C48 103.3(3) . . . . ?
C41 B1 C43 C44 172.4(3) . . . . ?
C40 B1 C43 C44 49.8(4) . . . . ?
C42 B1 C43 C44 -69.7(3) . . . . ?
C41 B1 C43 Cr2 81.6(3) . . . . ?
C40 B1 C43 Cr2 -41.1(4) . . . . ?
C42 B1 C43 Cr2 -160.6(2) . . . . ?
C48 C43 C44 C45 -1.3(5) . . . . ?
B1 C43 C44 C45 172.3(3) . . . . ?
Cr2 C43 C44 C45 -55.1(3) . . . . ?
C48 C43 C44 Cr2 53.8(3) . . . . ?
B1 C43 C44 Cr2 -132.6(3) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
Cr2 C44 C45 C46 -54.5(3) . . . . ?
C43 C44 C45 C49 -176.9(3) . . . . ?
Cr2 C44 C45 C49 126.9(3) . . . . ?
C43 C44 C45 Cr2 56.2(3) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C49 C45 C46 C47 178.0(4) . . . . ?
Cr2 C45 C46 C47 -55.8(4) . . . . ?
C44 C45 C46 Cr2 55.2(3) . . . . ?
C49 C45 C46 Cr2 -126.2(3) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
Cr2 C46 C47 C48 -56.6(3) . . . . ?
C45 C46 C47 C50 -179.4(4) . . . . ?
Cr2 C46 C47 C50 124.6(4) . . . . ?
C45 C46 C47 Cr2 56.0(3) . . . . ?
C44 C43 C48 C47 -0.1(5) . . . . ?
B1 C43 C48 C47 -173.4(3) . . . . ?
Cr2 C43 C48 C47 53.5(3) . . . . ?
C44 C43 C48 Cr2 -53.5(2) . . . . ?
B1 C43 C48 Cr2 133.1(3) . . . . ?
C46 C47 C48 C43 1.0(6) . . . . ?
C50 C47 C48 C43 179.7(4) . . . . ?
Cr2 C47 C48 C43 -55.0(3) . . . . ?
C46 C47 C48 Cr2 56.0(3) . . . . ?
C50 C47 C48 Cr2 -125.3(4) . . . . ?
C58 N1 C54 C55 172.5(14) . . . . ?
C56 N1 C54 C55 -66.8(14) . . . . ?
C60 N1 C54 C55 51.7(14) . . . . ?
C54 N1 C56 C57 -66(2) . . . . ?
C58 N1 C56 C57 53(2) . . . . ?
C60 N1 C56 C57 173(2) . . . . ?
C54 N1 C58 C59 173.6(15) . . . . ?
C56 N1 C58 C59 52.9(15) . . . . ?
C60 N1 C58 C59 -65.5(15) . . . . ?
C54 N1 C60 C61 52(2) . . . . ?
C58 N1 C60 C61 -67(2) . . . . ?
C56 N1 C60 C61 173(2) . . . . ?
C68 N2 C62 C63 -51.8(11) . . . . ?
C66 N2 C62 C63 -172.6(11) . . . . ?
C64 N2 C62 C63 66.7(11) . . . . ?
C62 N2 C64 C65 65.4(12) . . . . ?
C68 N2 C64 C65 -173.6(12) . . . . ?
C66 N2 C64 C65 -53.2(12) . . . . ?
C62 N2 C66 C67 -176.0(11) . . . . ?
C68 N2 C66 C67 63.0(12) . . . . ?
C64 N2 C66 C67 -55.1(12) . . . . ?
C62 N2 C68 C69 -59.9(12) . . . . ?
C66 N2 C68 C69 58.8(12) . . . . ?
C64 N2 C68 C69 179.2(11) . . . . ?

_refine_diff_density_max         1.581
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.085



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and Ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
