# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_g523_mn
_database_code_depnum_ccdc_archive 'CCDC 2005812'
loop_
_audit_author_name
_audit_author_address
'Feil Christoph Matthias'
;CCDC
Germany
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H77 Cr N5 O3 P2, C55 H74 Cr N4 O3 P2'
_chemical_formula_sum            'C112 H151 Cr2 N9 O6 P4'
_chemical_formula_weight         1947.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   25.6854(10)
_cell_length_b                   20.8290(9)
_cell_length_c                   40.6993(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21774.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8413
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blcoks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             8336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.314
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_T_max  0.7152
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170081
_diffrn_reflns_av_unetI/netI     0.1843
_diffrn_reflns_av_R_equivalents  0.2791
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.277
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19979
_reflns_number_gt                8413
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Disorder of the Cr(CO3)H moiety. Disorderd CO groups refined isotropically 
with SIMU restraints and with free occupany, but a hard SUMP restraint.
The hydrid H-atom at Cr1 cannot be localized. Therefore the atoms list and
unit card do not agree (8 H-atonms missing).
Due to the bad quality of the data (weak scattering, only 42% observed, 
and small crystal) the R(int) is high.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19979
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.35323(4) 0.25631(5) 0.01288(2) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.3005(3) 0.3152(3) 0.00304(16) 0.0311(10) Uiso 0.878(5) 1 d . U P . .
O1 O 0.2717(2) 0.3551(3) -0.00528(13) 0.0548(9) Uiso 0.878(5) 1 d . U P . .
C2 C 0.3066(3) 0.1910(3) 0.02361(16) 0.0316(10) Uiso 0.912(6) 1 d . U P . .
O2 O 0.2800(2) 0.1490(2) 0.03222(13) 0.0541(9) Uiso 0.912(6) 1 d . U P . .
C3 C 0.4087(3) 0.2012(3) 0.01734(17) 0.0311(10) Uiso 0.862(5) 1 d . U P . .
O3 O 0.4430(2) 0.1648(3) 0.01892(13) 0.0532(9) Uiso 0.862(5) 1 d . U P . .
C4 C 0.4037(7) 0.3173(8) 0.0052(4) 0.0311(11) Uiso 0.348(5) 1 d . U P . .
O4 O 0.4343(5) 0.3576(6) 0.0048(3) 0.0538(10) Uiso 0.348(5) 1 d . U P . .
P1 P 0.35702(6) 0.23808(9) -0.04092(4) 0.0363(4) Uani 1 1 d . . . . .
H1 H 0.328(2) 0.290(2) -0.0561(13) 0.044 Uiso 1 1 d . U . . .
N2 N 0.41153(19) 0.2379(2) -0.06455(12) 0.0360(13) Uani 1 1 d . . . . .
N3 N 0.33386(19) 0.1729(2) -0.06182(12) 0.0362(13) Uani 1 1 d . . . . .
C6 C 0.4022(3) 0.2034(3) -0.09394(16) 0.0415(17) Uani 1 1 d . . . . .
H6 H 0.4240 0.2059 -0.1128 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3595(2) 0.1671(3) -0.09227(16) 0.0420(18) Uani 1 1 d . . . . .
H7 H 0.3477 0.1403 -0.1096 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4594(2) 0.2722(3) -0.06055(17) 0.0419(18) Uani 1 1 d . . . . .
C9 C 0.5046(3) 0.2389(3) -0.05116(16) 0.0446(18) Uani 1 1 d . . . . .
C10 C 0.5499(3) 0.2738(4) -0.0469(2) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.5808 0.2521 -0.0404 0.077 Uiso 1 1 calc R U . . .
C11 C 0.5513(3) 0.3384(5) -0.0517(2) 0.082(3) Uani 1 1 d . . . . .
H11 H 0.5828 0.3613 -0.0481 0.098 Uiso 1 1 calc R U . . .
C12 C 0.5080(4) 0.3707(4) -0.0616(2) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.5096 0.4157 -0.0651 0.093 Uiso 1 1 calc R U . . .
C13 C 0.4615(3) 0.3384(4) -0.06656(19) 0.057(2) Uani 1 1 d . . . . .
C14 C 0.2990(2) 0.1221(4) -0.05028(15) 0.0400(18) Uani 1 1 d . . . . .
C15 C 0.3191(3) 0.0641(4) -0.04027(17) 0.0468(18) Uani 1 1 d . . . . .
C16 C 0.2845(3) 0.0159(4) -0.03193(17) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.2973 -0.0250 -0.0255 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2321(4) 0.0266(5) -0.0328(2) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.2089 -0.0073 -0.0272 0.094 Uiso 1 1 calc R U . . .
C18 C 0.2123(3) 0.0849(5) -0.0416(2) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.1757 0.0911 -0.0417 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2452(3) 0.1358(4) -0.05048(18) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.5058(3) 0.1675(4) -0.04738(19) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.4697 0.1522 -0.0427 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5249(3) 0.1352(4) -0.0796(2) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.5254 0.0885 -0.0767 0.116 Uiso 1 1 calc R U . . .
H21B H 0.5012 0.1463 -0.0976 0.116 Uiso 1 1 calc R U . . .
H21C H 0.5600 0.1504 -0.0848 0.116 Uiso 1 1 calc R U . . .
C22 C 0.5422(3) 0.1427(4) -0.0200(2) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.5406 0.0957 -0.0192 0.124 Uiso 1 1 calc R U . . .
H22B H 0.5780 0.1563 -0.0246 0.124 Uiso 1 1 calc R U . . .
H22C H 0.5311 0.1604 0.0012 0.124 Uiso 1 1 calc R U . . .
C23 C 0.4147(3) 0.3762(3) -0.0795(2) 0.063(2) Uani 1 1 d . . . . .
H23 H 0.3843 0.3462 -0.0801 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4241(3) 0.3991(4) -0.1146(2) 0.096(3) Uani 1 1 d . . . . .
H24A H 0.4337 0.3625 -0.1284 0.143 Uiso 1 1 calc R U . . .
H24B H 0.3923 0.4189 -0.1232 0.143 Uiso 1 1 calc R U . . .
H24C H 0.4524 0.4307 -0.1147 0.143 Uiso 1 1 calc R U . . .
C25 C 0.3999(4) 0.4320(4) -0.0581(2) 0.108(4) Uani 1 1 d . . . . .
H25A H 0.3939 0.4168 -0.0356 0.162 Uiso 1 1 calc R U . . .
H25B H 0.4281 0.4636 -0.0581 0.162 Uiso 1 1 calc R U . . .
H25C H 0.3680 0.4518 -0.0665 0.162 Uiso 1 1 calc R U . . .
C26 C 0.3769(3) 0.0524(4) -0.03852(18) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.3949 0.0942 -0.0426 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3945(4) 0.0051(4) -0.0650(2) 0.101(3) Uani 1 1 d . . . . .
H27A H 0.4322 -0.0015 -0.0633 0.151 Uiso 1 1 calc R U . . .
H27B H 0.3765 -0.0359 -0.0619 0.151 Uiso 1 1 calc R U . . .
H27C H 0.3861 0.0225 -0.0867 0.151 Uiso 1 1 calc R U . . .
C28 C 0.3929(3) 0.0288(4) -0.00440(19) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.4306 0.0216 -0.0039 0.106 Uiso 1 1 calc R U . . .
H28B H 0.3836 0.0611 0.0121 0.106 Uiso 1 1 calc R U . . .
H28C H 0.3748 -0.0115 0.0005 0.106 Uiso 1 1 calc R U . . .
C29 C 0.2230(3) 0.2005(4) -0.0602(2) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.2527 0.2310 -0.0630 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1947(3) 0.1955(4) -0.0929(2) 0.079(3) Uani 1 1 d . . . . .
H30A H 0.1805 0.2376 -0.0989 0.119 Uiso 1 1 calc R U . . .
H30B H 0.2191 0.1812 -0.1099 0.119 Uiso 1 1 calc R U . . .
H30C H 0.1662 0.1644 -0.0910 0.119 Uiso 1 1 calc R U . . .
C31 C 0.1865(4) 0.2281(5) -0.0340(2) 0.120(4) Uani 1 1 d . . . . .
H31A H 0.1732 0.2698 -0.0414 0.180 Uiso 1 1 calc R U . . .
H31B H 0.1573 0.1986 -0.0305 0.180 Uiso 1 1 calc R U . . .
H31C H 0.2057 0.2337 -0.0134 0.180 Uiso 1 1 calc R U . . .
P2 P 0.35978(7) 0.28686(10) 0.06318(4) 0.0445(5) Uani 1 1 d . . . . .
N4 N 0.40585(17) 0.2762(2) 0.09139(11) 0.0263(12) Uani 1 1 d . . . . .
N5 N 0.33187(18) 0.3435(2) 0.08622(11) 0.0286(12) Uani 1 1 d . . . . .
C32 C 0.3953(2) 0.3096(3) 0.12042(15) 0.0331(16) Uani 1 1 d . . . . .
H32 H 0.4154 0.3056 0.1399 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3541(2) 0.3477(3) 0.11758(14) 0.0320(15) Uani 1 1 d . . . . .
H33 H 0.3412 0.3744 0.1347 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4527(2) 0.2396(3) 0.08754(15) 0.0339(16) Uani 1 1 d . . . . .
C35 C 0.4969(2) 0.2715(3) 0.07561(16) 0.0369(17) Uani 1 1 d . . . . .
C36 C 0.5409(3) 0.2353(4) 0.07120(18) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.5717 0.2552 0.0632 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5410(3) 0.1702(4) 0.0782(2) 0.065(2) Uani 1 1 d . . . . .
H37 H 0.5714 0.1455 0.0740 0.078 Uiso 1 1 calc R U . . .
C38 C 0.4981(3) 0.1411(4) 0.09107(19) 0.055(2) Uani 1 1 d . . . . .
H38 H 0.4995 0.0969 0.0966 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4528(3) 0.1747(3) 0.09613(16) 0.0426(18) Uani 1 1 d . . . . .
C40 C 0.2928(2) 0.3895(3) 0.07576(15) 0.0322(16) Uani 1 1 d . . . . .
C41 C 0.2406(2) 0.3713(3) 0.07718(15) 0.0336(16) Uani 1 1 d . . . . .
C42 C 0.2042(3) 0.4170(4) 0.06704(16) 0.049(2) Uani 1 1 d . . . . .
H42 H 0.1683 0.4061 0.0667 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2193(3) 0.4771(4) 0.05756(17) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.1937 0.5078 0.0515 0.061 Uiso 1 1 calc R U . . .
C44 C 0.2708(3) 0.4935(3) 0.05668(17) 0.0486(19) Uani 1 1 d . . . . .
H44 H 0.2806 0.5352 0.0494 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3091(3) 0.4497(3) 0.06635(16) 0.0406(17) Uani 1 1 d . . . . .
C46 C 0.4978(3) 0.3424(3) 0.06865(17) 0.0483(19) Uani 1 1 d . . . . .
H46 H 0.4608 0.3575 0.0681 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5250(3) 0.3790(3) 0.0960(2) 0.073(3) Uani 1 1 d . . . . .
H47A H 0.5251 0.4250 0.0908 0.109 Uiso 1 1 calc R U . . .
H47B H 0.5066 0.3718 0.1168 0.109 Uiso 1 1 calc R U . . .
H47C H 0.5610 0.3638 0.0980 0.109 Uiso 1 1 calc R U . . .
C48 C 0.5222(5) 0.3595(5) 0.0358(2) 0.130(5) Uani 1 1 d . . . . .
H48A H 0.5215 0.4062 0.0328 0.196 Uiso 1 1 calc R U . . .
H48B H 0.5583 0.3443 0.0353 0.196 Uiso 1 1 calc R U . . .
H48C H 0.5025 0.3389 0.0180 0.196 Uiso 1 1 calc R U . . .
C49 C 0.4052(3) 0.1417(3) 0.11092(17) 0.0473(19) Uani 1 1 d . . . . .
H49 H 0.3752 0.1721 0.1093 0.057 Uiso 1 1 calc R U . . .
C50 C 0.4134(3) 0.1261(3) 0.14654(18) 0.060(2) Uani 1 1 d . . . . .
H50A H 0.4227 0.1654 0.1585 0.091 Uiso 1 1 calc R U . . .
H50B H 0.3813 0.1082 0.1557 0.091 Uiso 1 1 calc R U . . .
H50C H 0.4416 0.0947 0.1487 0.091 Uiso 1 1 calc R U . . .
C51 C 0.3908(4) 0.0809(4) 0.09220(19) 0.084(3) Uani 1 1 d . . . . .
H51A H 0.3856 0.0913 0.0690 0.126 Uiso 1 1 calc R U . . .
H51B H 0.4190 0.0495 0.0943 0.126 Uiso 1 1 calc R U . . .
H51C H 0.3587 0.0630 0.1013 0.126 Uiso 1 1 calc R U . . .
C52 C 0.2227(2) 0.3072(3) 0.08895(18) 0.0475(19) Uani 1 1 d . . . . .
H52 H 0.2544 0.2817 0.0947 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1900(3) 0.3144(4) 0.12058(19) 0.066(2) Uani 1 1 d . . . . .
H53A H 0.1785 0.2719 0.1280 0.099 Uiso 1 1 calc R U . . .
H53B H 0.2112 0.3345 0.1377 0.099 Uiso 1 1 calc R U . . .
H53C H 0.1595 0.3413 0.1161 0.099 Uiso 1 1 calc R U . . .
C54 C 0.1931(3) 0.2699(4) 0.0631(2) 0.080(3) Uani 1 1 d . . . . .
H54A H 0.1823 0.2284 0.0721 0.120 Uiso 1 1 calc R U . . .
H54B H 0.1622 0.2943 0.0564 0.120 Uiso 1 1 calc R U . . .
H54C H 0.2156 0.2629 0.0439 0.120 Uiso 1 1 calc R U . . .
C55 C 0.3658(3) 0.4715(4) 0.0666(2) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.3872 0.4342 0.0742 0.074 Uiso 1 1 calc R U . . .
C56 C 0.3845(3) 0.4889(4) 0.0324(2) 0.083(3) Uani 1 1 d . . . . .
H56A H 0.3780 0.4529 0.0174 0.125 Uiso 1 1 calc R U . . .
H56B H 0.3657 0.5269 0.0246 0.125 Uiso 1 1 calc R U . . .
H56C H 0.4219 0.4981 0.0330 0.125 Uiso 1 1 calc R U . . .
C57 C 0.3750(3) 0.5257(4) 0.09064(19) 0.092(3) Uani 1 1 d . . . . .
H57A H 0.3626 0.5130 0.1125 0.139 Uiso 1 1 calc R U . . .
H57B H 0.4124 0.5353 0.0917 0.139 Uiso 1 1 calc R U . . .
H57C H 0.3561 0.5640 0.0833 0.139 Uiso 1 1 calc R U . . .
Cr2 Cr 0.66572(3) 0.07754(4) 0.23318(2) 0.0258(2) Uani 1 1 d . . . . .
N6 N 0.66629(18) 0.0926(2) 0.18422(14) 0.0369(13) Uani 1 1 d . . . . .
C58 C 0.6600(2) 0.1030(3) 0.15703(16) 0.0385(17) Uani 1 1 d . . . . .
C59 C 0.6519(3) 0.1192(5) 0.1229(2) 0.098(3) Uani 1 1 d . . . . .
H59A H 0.6154 0.1312 0.1195 0.147 Uiso 1 1 calc R U . . .
H59B H 0.6605 0.0821 0.1091 0.147 Uiso 1 1 calc R U . . .
H59C H 0.6744 0.1554 0.1169 0.147 Uiso 1 1 calc R U . . .
C60 C 0.6794(2) 0.1654(3) 0.24003(17) 0.0383(17) Uani 1 1 d . . . . .
O5 O 0.69070(17) 0.2177(2) 0.24453(15) 0.0660(17) Uani 1 1 d . . . . .
C61 C 0.6612(2) -0.0132(3) 0.22846(15) 0.0334(16) Uani 1 1 d . . . . .
O6 O 0.66214(17) -0.0677(2) 0.22722(12) 0.0522(14) Uani 1 1 d . . . . .
C62 C 0.6558(3) 0.0673(4) 0.2769(2) 0.052(2) Uani 1 1 d . . . . .
O7 O 0.64804(19) 0.0612(3) 0.30599(13) 0.0667(15) Uani 1 1 d . . . . .
P3 P 0.75195(6) 0.06116(7) 0.23801(4) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.7704(18) -0.003(2) 0.2405(11) 0.027 Uiso 1 1 d . U . . .
N7 N 0.79748(16) 0.0795(2) 0.20854(10) 0.0227(11) Uani 1 1 d . . . . .
N8 N 0.79047(16) 0.0956(2) 0.26758(11) 0.0228(11) Uani 1 1 d . . . . .
C63 C 0.8462(2) 0.0876(3) 0.22393(14) 0.0278(14) Uani 1 1 d . . . . .
H63 H 0.8783 0.0870 0.2124 0.033 Uiso 1 1 calc R U . . .
C64 C 0.8424(2) 0.0961(3) 0.25621(14) 0.0277(15) Uani 1 1 d . . . . .
H64 H 0.8717 0.1018 0.2702 0.033 Uiso 1 1 calc R U . . .
C65 C 0.7902(2) 0.0950(3) 0.17462(14) 0.0275(14) Uani 1 1 d . . . . .
C66 C 0.7785(2) 0.0449(3) 0.15261(14) 0.0300(15) Uani 1 1 d . . . . .
C67 C 0.7745(2) 0.0601(3) 0.11963(16) 0.0428(18) Uani 1 1 d . . . . .
H67 H 0.7661 0.0271 0.1044 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7821(3) 0.1208(4) 0.10828(16) 0.049(2) Uani 1 1 d . . . . .
H68 H 0.7799 0.1296 0.0854 0.059 Uiso 1 1 calc R U . . .
C69 C 0.7931(3) 0.1695(3) 0.13020(17) 0.0485(19) Uani 1 1 d . . . . .
H69 H 0.7978 0.2119 0.1223 0.058 Uiso 1 1 calc R U . . .
C70 C 0.7973(2) 0.1575(3) 0.16391(14) 0.0325(16) Uani 1 1 d . . . . .
C71 C 0.7793(2) 0.1149(3) 0.30085(13) 0.0251(14) Uani 1 1 d . . . . .
C72 C 0.7850(2) 0.1803(3) 0.30923(15) 0.0294(15) Uani 1 1 d . . . . .
C73 C 0.7781(2) 0.1964(3) 0.34210(16) 0.0404(17) Uani 1 1 d . . . . .
H73 H 0.7820 0.2400 0.3484 0.048 Uiso 1 1 calc R U . . .
C74 C 0.7658(2) 0.1522(3) 0.36567(16) 0.0417(18) Uani 1 1 d . . . . .
H74 H 0.7614 0.1651 0.3879 0.050 Uiso 1 1 calc R U . . .
C75 C 0.7599(2) 0.0880(3) 0.35681(15) 0.0380(17) Uani 1 1 d . . . . .
H75 H 0.7511 0.0573 0.3732 0.046 Uiso 1 1 calc R U . . .
C76 C 0.7667(2) 0.0678(3) 0.32450(14) 0.0267(14) Uani 1 1 d . . . . .
C77 C 0.7704(2) -0.0231(3) 0.16459(16) 0.0371(17) Uani 1 1 d . . . . .
H77 H 0.7584 -0.0208 0.1879 0.045 Uiso 1 1 calc R U . . .
C78 C 0.7286(2) -0.0586(3) 0.14489(17) 0.0460(18) Uani 1 1 d . . . . .
H78A H 0.7247 -0.1023 0.1535 0.069 Uiso 1 1 calc R U . . .
H78B H 0.6954 -0.0357 0.1468 0.069 Uiso 1 1 calc R U . . .
H78C H 0.7389 -0.0605 0.1217 0.069 Uiso 1 1 calc R U . . .
C79 C 0.8218(3) -0.0599(3) 0.1640(2) 0.076(3) Uani 1 1 d . . . . .
H79A H 0.8160 -0.1038 0.1718 0.114 Uiso 1 1 calc R U . . .
H79B H 0.8353 -0.0610 0.1415 0.114 Uiso 1 1 calc R U . . .
H79C H 0.8470 -0.0384 0.1784 0.114 Uiso 1 1 calc R U . . .
C80 C 0.8064(3) 0.2130(3) 0.18699(16) 0.0395(17) Uani 1 1 d . . . . .
H80 H 0.8024 0.1960 0.2098 0.047 Uiso 1 1 calc R U . . .
C81 C 0.7666(3) 0.2663(3) 0.18278(19) 0.069(3) Uani 1 1 d . . . . .
H81A H 0.7742 0.3011 0.1983 0.103 Uiso 1 1 calc R U . . .
H81B H 0.7682 0.2829 0.1603 0.103 Uiso 1 1 calc R U . . .
H81C H 0.7316 0.2494 0.1871 0.103 Uiso 1 1 calc R U . . .
C82 C 0.8616(3) 0.2390(4) 0.18411(18) 0.070(3) Uani 1 1 d . . . . .
H82A H 0.8661 0.2749 0.1994 0.105 Uiso 1 1 calc R U . . .
H82B H 0.8865 0.2049 0.1895 0.105 Uiso 1 1 calc R U . . .
H82C H 0.8677 0.2539 0.1616 0.105 Uiso 1 1 calc R U . . .
C83 C 0.7981(2) 0.2325(3) 0.28471(16) 0.0368(17) Uani 1 1 d . . . . .
H83 H 0.7910 0.2150 0.2623 0.044 Uiso 1 1 calc R U . . .
C84 C 0.8563(3) 0.2502(3) 0.28629(17) 0.057(2) Uani 1 1 d . . . . .
H84A H 0.8637 0.2840 0.2702 0.086 Uiso 1 1 calc R U . . .
H84B H 0.8648 0.2657 0.3084 0.086 Uiso 1 1 calc R U . . .
H84C H 0.8773 0.2122 0.2813 0.086 Uiso 1 1 calc R U . . .
C85 C 0.7653(3) 0.2925(3) 0.28880(18) 0.063(2) Uani 1 1 d . . . . .
H85A H 0.7756 0.3244 0.2723 0.095 Uiso 1 1 calc R U . . .
H85B H 0.7284 0.2817 0.2859 0.095 Uiso 1 1 calc R U . . .
H85C H 0.7707 0.3103 0.3108 0.095 Uiso 1 1 calc R U . . .
C86 C 0.7639(2) -0.0020(3) 0.31593(14) 0.0312(15) Uani 1 1 d . . . . .
H86 H 0.7481 -0.0056 0.2935 0.037 Uiso 1 1 calc R U . . .
C87 C 0.7304(2) -0.0410(3) 0.33942(16) 0.0417(17) Uani 1 1 d . . . . .
H87A H 0.7301 -0.0860 0.3325 0.063 Uiso 1 1 calc R U . . .
H87B H 0.7446 -0.0378 0.3617 0.063 Uiso 1 1 calc R U . . .
H87C H 0.6947 -0.0242 0.3392 0.063 Uiso 1 1 calc R U . . .
C88 C 0.8183(3) -0.0318(3) 0.31443(17) 0.051(2) Uani 1 1 d . . . . .
H88A H 0.8154 -0.0774 0.3088 0.077 Uiso 1 1 calc R U . . .
H88B H 0.8390 -0.0097 0.2977 0.077 Uiso 1 1 calc R U . . .
H88C H 0.8353 -0.0273 0.3359 0.077 Uiso 1 1 calc R U . . .
P4 P 0.57970(6) 0.09268(8) 0.22811(5) 0.0362(5) Uani 1 1 d . . . . .
H4 H 0.567(2) 0.095(2) 0.1901(13) 0.043 Uiso 1 1 d . U . . .
N9 N 0.53040(16) 0.0429(2) 0.23891(11) 0.0233(11) Uani 1 1 d . . . . .
N10 N 0.54534(17) 0.1566(2) 0.24249(11) 0.0268(12) Uani 1 1 d . . . . .
C89 C 0.4842(2) 0.0780(3) 0.24410(14) 0.0303(15) Uani 1 1 d . . . . .
H89 H 0.4508 0.0588 0.2459 0.036 Uiso 1 1 calc R U . . .
C90 C 0.4923(2) 0.1400(3) 0.24617(15) 0.0322(16) Uani 1 1 d . . . . .
H90 H 0.4654 0.1706 0.2498 0.039 Uiso 1 1 calc R U . . .
C91 C 0.5329(2) -0.0253(3) 0.23913(16) 0.0288(15) Uani 1 1 d . . . . .
C92 C 0.5385(2) -0.0575(3) 0.26895(17) 0.0387(17) Uani 1 1 d . . . . .
C93 C 0.5438(2) -0.1245(3) 0.2676(2) 0.048(2) Uani 1 1 d . . . . .
H93 H 0.5479 -0.1482 0.2874 0.058 Uiso 1 1 calc R U . . .
C94 C 0.5429(2) -0.1561(3) 0.2382(2) 0.0490(19) Uani 1 1 d . . . . .
H94 H 0.5482 -0.2013 0.2379 0.059 Uiso 1 1 calc R U . . .
C95 C 0.5349(2) -0.1245(4) 0.2096(2) 0.0491(19) Uani 1 1 d . . . . .
H95 H 0.5327 -0.1480 0.1896 0.059 Uiso 1 1 calc R U . . .
C96 C 0.5298(2) -0.0588(3) 0.20899(17) 0.0360(16) Uani 1 1 d . . . . .
C97 C 0.5642(2) 0.2196(3) 0.24937(16) 0.0282(15) Uani 1 1 d . . . . .
C98 C 0.5723(2) 0.2381(3) 0.28198(16) 0.0312(15) Uani 1 1 d . . . . .
C99 C 0.5904(2) 0.2997(3) 0.28783(18) 0.0410(17) Uani 1 1 d . . . . .
H99 H 0.5963 0.3133 0.3098 0.049 Uiso 1 1 calc R U . . .
C100 C 0.5998(2) 0.3411(3) 0.2626(2) 0.0459(18) Uani 1 1 d . . . . .
H100 H 0.6115 0.3834 0.2672 0.055 Uiso 1 1 calc R U . . .
C101 C 0.5924(2) 0.3224(3) 0.23050(17) 0.0395(17) Uani 1 1 d . . . . .
H101 H 0.5991 0.3520 0.2133 0.047 Uiso 1 1 calc R U . . .
C102 C 0.5754(2) 0.2606(3) 0.22292(16) 0.0311(15) Uani 1 1 d . . . . .
C103 C 0.5368(3) -0.0222(3) 0.30082(17) 0.0481(19) Uani 1 1 d . . . . .
H103 H 0.5465 0.0235 0.2965 0.058 Uiso 1 1 calc R U . . .
C104 C 0.4805(3) -0.0232(4) 0.31498(19) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.4798 0.0001 0.3359 0.104 Uiso 1 1 calc R U . . .
H10B H 0.4568 -0.0025 0.2994 0.104 Uiso 1 1 calc R U . . .
H10C H 0.4696 -0.0677 0.3186 0.104 Uiso 1 1 calc R U . . .
C105 C 0.5737(3) -0.0485(4) 0.3265(2) 0.099(3) Uani 1 1 d . . . . .
H10D H 0.5706 -0.0232 0.3467 0.148 Uiso 1 1 calc R U . . .
H10E H 0.5649 -0.0934 0.3311 0.148 Uiso 1 1 calc R U . . .
H10F H 0.6095 -0.0459 0.3183 0.148 Uiso 1 1 calc R U . . .
C106 C 0.5166(3) -0.0254(3) 0.17678(17) 0.0471(19) Uani 1 1 d . . . . .
H106 H 0.5116 0.0213 0.1816 0.056 Uiso 1 1 calc R U . . .
C107 C 0.4669(3) -0.0506(4) 0.16193(19) 0.067(2) Uani 1 1 d . . . . .
H10G H 0.4598 -0.0280 0.1413 0.100 Uiso 1 1 calc R U . . .
H10H H 0.4704 -0.0967 0.1576 0.100 Uiso 1 1 calc R U . . .
H10I H 0.4380 -0.0436 0.1773 0.100 Uiso 1 1 calc R U . . .
C108 C 0.5620(3) -0.0315(4) 0.1522(2) 0.077(3) Uani 1 1 d . . . . .
H10J H 0.5939 -0.0150 0.1622 0.115 Uiso 1 1 calc R U . . .
H10K H 0.5668 -0.0768 0.1463 0.115 Uiso 1 1 calc R U . . .
H10L H 0.5539 -0.0067 0.1323 0.115 Uiso 1 1 calc R U . . .
C109 C 0.5627(2) 0.1930(3) 0.31020(16) 0.0410(17) Uani 1 1 d . . . . .
H109 H 0.5579 0.1490 0.3008 0.049 Uiso 1 1 calc R U . . .
C110 C 0.5131(4) 0.2103(5) 0.3287(3) 0.110(4) Uani 1 1 d . . . . .
H11A H 0.5080 0.1801 0.3469 0.165 Uiso 1 1 calc R U . . .
H11B H 0.5161 0.2540 0.3374 0.165 Uiso 1 1 calc R U . . .
H11C H 0.4833 0.2080 0.3137 0.165 Uiso 1 1 calc R U . . .
C111 C 0.6075(3) 0.1898(4) 0.3344(2) 0.078(3) Uani 1 1 d . . . . .
H11D H 0.5989 0.1598 0.3521 0.117 Uiso 1 1 calc R U . . .
H11E H 0.6390 0.1751 0.3230 0.117 Uiso 1 1 calc R U . . .
H11F H 0.6136 0.2326 0.3437 0.117 Uiso 1 1 calc R U . . .
C112 C 0.5678(2) 0.2400(3) 0.18766(15) 0.0361(16) Uani 1 1 d . . . . .
H112 H 0.5742 0.1927 0.1867 0.043 Uiso 1 1 calc R U . . .
C113 C 0.5131(3) 0.2514(4) 0.17590(18) 0.066(2) Uani 1 1 d . . . . .
H11G H 0.5100 0.2374 0.1530 0.099 Uiso 1 1 calc R U . . .
H11H H 0.4888 0.2270 0.1896 0.099 Uiso 1 1 calc R U . . .
H11I H 0.5050 0.2973 0.1774 0.099 Uiso 1 1 calc R U . . .
C114 C 0.6050(3) 0.2716(4) 0.16358(18) 0.070(3) Uani 1 1 d . . . . .
H11J H 0.6409 0.2646 0.1709 0.105 Uiso 1 1 calc R U . . .
H11K H 0.6002 0.2527 0.1417 0.105 Uiso 1 1 calc R U . . .
H11L H 0.5979 0.3177 0.1626 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C3 1.838(7) . ?
Cr1 C4 1.842(18) . ?
Cr1 C2 1.864(7) . ?
Cr1 C1 1.870(7) . ?
Cr1 P2 2.1504(19) . ?
Cr1 P1 2.2244(19) . ?
C1 O1 1.164(8) . ?
C2 O2 1.164(7) . ?
C3 O3 1.164(8) . ?
C4 O4 1.150(19) . ?
P1 N2 1.698(5) . ?
P1 N3 1.708(5) . ?
P1 H1 1.45(5) . ?
N2 C6 1.416(8) . ?
N2 C8 1.431(8) . ?
N3 C7 1.409(7) . ?
N3 C14 1.464(8) . ?
C6 C7 1.335(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.401(9) . ?
C8 C9 1.407(9) . ?
C9 C10 1.383(9) . ?
C9 C20 1.496(9) . ?
C10 C11 1.361(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.360(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(10) . ?
C12 H12 0.9500 . ?
C13 C23 1.531(10) . ?
C14 C15 1.376(9) . ?
C14 C19 1.412(9) . ?
C15 C16 1.383(9) . ?
C15 C26 1.506(10) . ?
C16 C17 1.365(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(10) . ?
C18 H18 0.9500 . ?
C19 C29 1.515(10) . ?
C20 C22 1.543(10) . ?
C20 C21 1.554(10) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.502(11) . ?
C23 C24 1.523(10) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(10) . ?
C26 C28 1.530(10) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.522(10) . ?
C29 C31 1.532(11) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P2 N4 1.664(4) . ?
P2 N5 1.669(5) . ?
N4 C32 1.397(7) . ?
N4 C34 1.433(7) . ?
N5 C33 1.401(7) . ?
N5 C40 1.451(7) . ?
C32 C33 1.329(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.397(8) . ?
C34 C35 1.401(8) . ?
C35 C36 1.370(9) . ?
C35 C46 1.505(9) . ?
C36 C37 1.387(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(9) . ?
C38 H38 0.9500 . ?
C39 C49 1.525(9) . ?
C40 C45 1.376(8) . ?
C40 C41 1.395(8) . ?
C41 C42 1.397(9) . ?
C41 C52 1.491(9) . ?
C42 C43 1.365(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(8) . ?
C44 H44 0.9500 . ?
C45 C55 1.525(9) . ?
C46 C47 1.519(9) . ?
C46 C48 1.520(10) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.500(9) . ?
C49 C51 1.522(9) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.514(9) . ?
C52 C53 1.544(9) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.513(11) . ?
C55 C56 1.517(10) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cr2 C62 1.811(8) . ?
Cr2 C60 1.885(7) . ?
Cr2 C61 1.903(7) . ?
Cr2 N6 2.017(6) . ?
Cr2 P4 2.2413(18) . ?
Cr2 P3 2.2496(17) . ?
N6 C58 1.139(7) . ?
C58 C59 1.446(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O5 1.141(7) . ?
C61 O6 1.138(7) . ?
C62 O7 1.207(8) . ?
P3 N8 1.715(4) . ?
P3 N7 1.718(4) . ?
P3 H3 1.43(5) . ?
N7 C63 1.409(7) . ?
N7 C65 1.430(7) . ?
N8 C64 1.412(7) . ?
N8 C71 1.441(7) . ?
C63 C64 1.329(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.385(8) . ?
C65 C66 1.407(8) . ?
C66 C67 1.383(8) . ?
C66 C77 1.513(8) . ?
C67 C68 1.361(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(8) . ?
C69 H69 0.9500 . ?
C70 C80 1.507(8) . ?
C71 C76 1.411(8) . ?
C71 C72 1.412(8) . ?
C72 C73 1.391(8) . ?
C72 C83 1.514(8) . ?
C73 C74 1.366(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(8) . ?
C75 H75 0.9500 . ?
C76 C86 1.498(8) . ?
C77 C79 1.526(9) . ?
C77 C78 1.531(8) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.520(9) . ?
C80 C82 1.522(9) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.517(9) . ?
C83 C84 1.541(8) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.522(8) . ?
C86 C88 1.530(8) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
P4 N9 1.695(4) . ?
P4 N10 1.701(5) . ?
P4 H4 1.58(5) . ?
N9 C89 1.410(7) . ?
N9 C91 1.423(7) . ?
N10 C90 1.412(7) . ?
N10 C97 1.427(7) . ?
C89 C90 1.311(8) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.393(8) . ?
C91 C96 1.414(8) . ?
C92 C93 1.403(9) . ?
C92 C103 1.492(9) . ?
C93 C94 1.364(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.356(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.374(9) . ?
C95 H95 0.9500 . ?
C96 C106 1.522(9) . ?
C97 C98 1.397(8) . ?
C97 C102 1.404(8) . ?
C98 C99 1.385(8) . ?
C98 C109 1.504(9) . ?
C99 C100 1.364(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.375(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.394(8) . ?
C101 H101 0.9500 . ?
C102 C112 1.511(8) . ?
C103 C105 1.515(9) . ?
C103 C104 1.555(9) . ?
C103 H103 1.0000 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 C107 1.509(9) . ?
C106 C108 1.541(9) . ?
C106 H106 1.0000 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C111 1.515(9) . ?
C109 C110 1.525(10) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.502(9) . ?
C112 C114 1.518(9) . ?
C112 H112 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 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 C4 84.3(6) . . ?
C3 Cr1 C2 91.1(3) . . ?
C4 Cr1 C2 174.4(6) . . ?
C3 Cr1 C1 172.5(3) . . ?
C4 Cr1 C1 91.2(6) . . ?
C2 Cr1 C1 93.6(3) . . ?
C3 Cr1 P2 91.7(2) . . ?
C4 Cr1 P2 84.3(5) . . ?
C2 Cr1 P2 92.5(2) . . ?
C1 Cr1 P2 93.8(2) . . ?
C3 Cr1 P1 87.5(2) . . ?
C4 Cr1 P1 85.5(5) . . ?
C2 Cr1 P1 97.7(2) . . ?
C1 Cr1 P1 86.2(2) . . ?
P2 Cr1 P1 169.80(9) . . ?
O1 C1 Cr1 172.5(6) . . ?
O2 C2 Cr1 174.9(6) . . ?
O3 C3 Cr1 176.9(6) . . ?
O4 C4 Cr1 170.9(15) . . ?
N2 P1 N3 90.2(3) . . ?
N2 P1 Cr1 126.4(2) . . ?
N3 P1 Cr1 127.62(19) . . ?
N2 P1 H1 100(2) . . ?
N3 P1 H1 102(2) . . ?
Cr1 P1 H1 105(2) . . ?
C6 N2 C8 119.6(5) . . ?
C6 N2 P1 109.9(4) . . ?
C8 N2 P1 130.0(4) . . ?
C7 N3 C14 120.3(5) . . ?
C7 N3 P1 110.1(4) . . ?
C14 N3 P1 128.9(4) . . ?
C7 C6 N2 112.6(6) . . ?
C7 C6 H6 123.7 . . ?
N2 C6 H6 123.7 . . ?
C6 C7 N3 112.3(6) . . ?
C6 C7 H7 123.8 . . ?
N3 C7 H7 123.8 . . ?
C13 C8 C9 120.1(6) . . ?
C13 C8 N2 120.3(6) . . ?
C9 C8 N2 119.6(6) . . ?
C10 C9 C8 118.1(7) . . ?
C10 C9 C20 119.5(7) . . ?
C8 C9 C20 122.4(6) . . ?
C11 C10 C9 121.5(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.0(8) . . ?
C12 C13 C23 118.5(7) . . ?
C8 C13 C23 122.4(7) . . ?
C15 C14 C19 123.1(7) . . ?
C15 C14 N3 120.1(6) . . ?
C19 C14 N3 116.8(7) . . ?
C14 C15 C16 118.0(7) . . ?
C14 C15 C26 121.7(7) . . ?
C16 C15 C26 120.3(7) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.3(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 121.1(8) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 115.8(8) . . ?
C18 C19 C29 120.8(7) . . ?
C14 C19 C29 123.4(7) . . ?
C9 C20 C22 114.8(7) . . ?
C9 C20 C21 110.5(7) . . ?
C22 C20 C21 105.9(6) . . ?
C9 C20 H20 108.5 . . ?
C22 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.0(7) . . ?
C25 C23 C13 113.3(8) . . ?
C24 C23 C13 111.1(6) . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C13 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 C27 111.3(7) . . ?
C15 C26 C28 111.1(6) . . ?
C27 C26 C28 110.6(7) . . ?
C15 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 C30 110.3(7) . . ?
C19 C29 C31 112.6(8) . . ?
C30 C29 C31 110.1(6) . . ?
C19 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 P2 N5 90.7(2) . . ?
N4 P2 Cr1 132.33(19) . . ?
N5 P2 Cr1 135.27(19) . . ?
C32 N4 C34 121.3(5) . . ?
C32 N4 P2 112.3(4) . . ?
C34 N4 P2 126.3(4) . . ?
C33 N5 C40 120.5(5) . . ?
C33 N5 P2 112.4(4) . . ?
C40 N5 P2 126.8(4) . . ?
C33 C32 N4 112.2(5) . . ?
C33 C32 H32 123.9 . . ?
N4 C32 H32 123.9 . . ?
C32 C33 N5 111.5(5) . . ?
C32 C33 H33 124.2 . . ?
N5 C33 H33 124.2 . . ?
C39 C34 C35 123.0(6) . . ?
C39 C34 N4 119.3(6) . . ?
C35 C34 N4 117.7(6) . . ?
C36 C35 C34 116.9(6) . . ?
C36 C35 C46 120.2(6) . . ?
C34 C35 C46 122.9(6) . . ?
C35 C36 C37 120.9(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 121.2(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 117.1(7) . . ?
C38 C39 C49 120.6(7) . . ?
C34 C39 C49 122.3(6) . . ?
C45 C40 C41 123.5(6) . . ?
C45 C40 N5 118.2(5) . . ?
C41 C40 N5 118.2(6) . . ?
C40 C41 C42 116.5(6) . . ?
C40 C41 C52 123.6(6) . . ?
C42 C41 C52 119.9(6) . . ?
C43 C42 C41 121.2(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.8(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 117.3(6) . . ?
C40 C45 C55 124.1(6) . . ?
C44 C45 C55 118.7(6) . . ?
C35 C46 C47 111.2(6) . . ?
C35 C46 C48 113.6(6) . . ?
C47 C46 C48 109.7(7) . . ?
C35 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 109.8(6) . . ?
C50 C49 C39 111.5(6) . . ?
C51 C49 C39 111.8(6) . . ?
C50 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C39 C49 H49 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C52 C54 113.0(6) . . ?
C41 C52 C53 110.5(6) . . ?
C54 C52 C53 110.9(6) . . ?
C41 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 111.4(6) . . ?
C57 C55 C45 112.1(7) . . ?
C56 C55 C45 111.5(7) . . ?
C57 C55 H55 107.2 . . ?
C56 C55 H55 107.2 . . ?
C45 C55 H55 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 Cr2 C60 89.8(3) . . ?
C62 Cr2 C61 88.5(3) . . ?
C60 Cr2 C61 172.2(3) . . ?
C62 Cr2 N6 172.0(3) . . ?
C60 Cr2 N6 89.6(3) . . ?
C61 Cr2 N6 93.2(2) . . ?
C62 Cr2 P4 88.2(2) . . ?
C60 Cr2 P4 93.51(18) . . ?
C61 Cr2 P4 94.02(18) . . ?
N6 Cr2 P4 83.93(15) . . ?
C62 Cr2 P3 92.0(2) . . ?
C60 Cr2 P3 87.16(18) . . ?
C61 Cr2 P3 85.31(18) . . ?
N6 Cr2 P3 95.90(14) . . ?
P4 Cr2 P3 179.31(8) . . ?
C58 N6 Cr2 171.2(5) . . ?
N6 C58 C59 177.5(8) . . ?
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 . . ?
O5 C60 Cr2 176.0(5) . . ?
O6 C61 Cr2 174.3(6) . . ?
O7 C62 Cr2 178.4(6) . . ?
N8 P3 N7 90.3(2) . . ?
N8 P3 Cr2 124.46(16) . . ?
N7 P3 Cr2 125.12(16) . . ?
N8 P3 H3 98.8(19) . . ?
N7 P3 H3 91.8(19) . . ?
Cr2 P3 H3 118.4(19) . . ?
C63 N7 C65 121.2(4) . . ?
C63 N7 P3 108.7(3) . . ?
C65 N7 P3 129.5(4) . . ?
C64 N8 C71 119.6(4) . . ?
C64 N8 P3 108.5(4) . . ?
C71 N8 P3 131.4(3) . . ?
C64 C63 N7 113.0(5) . . ?
C64 C63 H63 123.5 . . ?
N7 C63 H63 123.5 . . ?
C63 C64 N8 113.0(5) . . ?
C63 C64 H64 123.5 . . ?
N8 C64 H64 123.5 . . ?
C70 C65 C66 121.6(6) . . ?
C70 C65 N7 119.9(5) . . ?
C66 C65 N7 118.4(5) . . ?
C67 C66 C65 117.7(6) . . ?
C67 C66 C77 121.1(6) . . ?
C65 C66 C77 121.2(5) . . ?
C68 C67 C66 122.1(6) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C67 C68 C69 119.5(6) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 121.3(6) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C65 C70 C69 117.8(6) . . ?
C65 C70 C80 123.0(5) . . ?
C69 C70 C80 119.1(6) . . ?
C76 C71 C72 121.9(5) . . ?
C76 C71 N8 119.6(5) . . ?
C72 C71 N8 118.4(5) . . ?
C73 C72 C71 116.9(5) . . ?
C73 C72 C83 119.2(5) . . ?
C71 C72 C83 123.8(5) . . ?
C74 C73 C72 122.8(6) . . ?
C74 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C73 C74 C75 119.4(6) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 121.3(6) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C71 117.7(5) . . ?
C75 C76 C86 120.4(5) . . ?
C71 C76 C86 121.8(5) . . ?
C66 C77 C79 110.2(5) . . ?
C66 C77 C78 112.4(5) . . ?
C79 C77 C78 110.9(5) . . ?
C66 C77 H77 107.7 . . ?
C79 C77 H77 107.7 . . ?
C78 C77 H77 107.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C80 C81 112.7(5) . . ?
C70 C80 C82 111.7(6) . . ?
C81 C80 C82 111.0(6) . . ?
C70 C80 H80 107.1 . . ?
C81 C80 H80 107.1 . . ?
C82 C80 H80 107.1 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C83 C85 113.4(5) . . ?
C72 C83 C84 111.1(5) . . ?
C85 C83 C84 109.6(6) . . ?
C72 C83 H83 107.5 . . ?
C85 C83 H83 107.5 . . ?
C84 C83 H83 107.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C76 C86 C87 113.6(5) . . ?
C76 C86 C88 111.0(5) . . ?
C87 C86 C88 109.0(5) . . ?
C76 C86 H86 107.7 . . ?
C87 C86 H86 107.7 . . ?
C88 C86 H86 107.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N9 P4 N10 90.1(2) . . ?
N9 P4 Cr2 128.81(17) . . ?
N10 P4 Cr2 126.15(17) . . ?
N9 P4 H4 96.8(19) . . ?
N10 P4 H4 101.6(19) . . ?
Cr2 P4 H4 107.5(19) . . ?
C89 N9 C91 123.8(4) . . ?
C89 N9 P4 110.5(4) . . ?
C91 N9 P4 125.3(4) . . ?
C90 N10 C97 122.1(5) . . ?
C90 N10 P4 110.2(4) . . ?
C97 N10 P4 127.7(4) . . ?
C90 C89 N9 112.8(5) . . ?
C90 C89 H89 123.6 . . ?
N9 C89 H89 123.6 . . ?
C89 C90 N10 112.8(5) . . ?
C89 C90 H90 123.6 . . ?
N10 C90 H90 123.6 . . ?
C92 C91 C96 121.6(6) . . ?
C92 C91 N9 119.4(6) . . ?
C96 C91 N9 119.0(6) . . ?
C91 C92 C93 117.0(6) . . ?
C91 C92 C103 121.2(6) . . ?
C93 C92 C103 121.8(6) . . ?
C94 C93 C92 120.9(7) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C95 C94 C93 121.4(7) . . ?
C95 C94 H94 119.3 . . ?
C93 C94 H94 119.3 . . ?
C94 C95 C96 120.9(7) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C95 C96 C91 118.1(6) . . ?
C95 C96 C106 119.4(6) . . ?
C91 C96 C106 122.3(6) . . ?
C98 C97 C102 122.0(5) . . ?
C98 C97 N10 119.3(5) . . ?
C102 C97 N10 118.6(6) . . ?
C99 C98 C97 117.9(6) . . ?
C99 C98 C109 120.1(6) . . ?
C97 C98 C109 122.0(5) . . ?
C100 C99 C98 121.1(6) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C99 C100 C101 120.8(6) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C100 C101 C102 121.0(6) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 117.2(6) . . ?
C101 C102 C112 120.9(6) . . ?
C97 C102 C112 121.9(5) . . ?
C92 C103 C105 113.8(7) . . ?
C92 C103 C104 110.1(6) . . ?
C105 C103 C104 108.7(6) . . ?
C92 C103 H103 108.0 . . ?
C105 C103 H103 108.0 . . ?
C104 C103 H103 108.0 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C107 C106 C96 111.9(6) . . ?
C107 C106 C108 110.5(6) . . ?
C96 C106 C108 110.8(6) . . ?
C107 C106 H106 107.8 . . ?
C96 C106 H106 107.8 . . ?
C108 C106 H106 107.8 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C98 C109 C111 113.5(6) . . ?
C98 C109 C110 111.5(6) . . ?
C111 C109 C110 108.9(7) . . ?
C98 C109 H109 107.6 . . ?
C111 C109 H109 107.6 . . ?
C110 C109 H109 107.6 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C102 112.2(5) . . ?
C113 C112 C114 108.3(6) . . ?
C102 C112 C114 114.2(6) . . ?
C113 C112 H112 107.3 . . ?
C102 C112 H112 107.3 . . ?
C114 C112 H112 107.3 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 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
C3 Cr1 P1 N2 -46.0(3) . . . . ?
C4 Cr1 P1 N2 38.5(6) . . . . ?
C2 Cr1 P1 N2 -136.8(3) . . . . ?
C1 Cr1 P1 N2 130.0(3) . . . . ?
P2 Cr1 P1 N2 39.9(6) . . . . ?
C3 Cr1 P1 N3 79.1(3) . . . . ?
C4 Cr1 P1 N3 163.6(6) . . . . ?
C2 Cr1 P1 N3 -11.7(3) . . . . ?
C1 Cr1 P1 N3 -104.9(3) . . . . ?
P2 Cr1 P1 N3 165.0(4) . . . . ?
N3 P1 N2 C6 20.0(4) . . . . ?
Cr1 P1 N2 C6 159.5(3) . . . . ?
N3 P1 N2 C8 -168.2(6) . . . . ?
Cr1 P1 N2 C8 -28.7(7) . . . . ?
N2 P1 N3 C7 -19.5(4) . . . . ?
Cr1 P1 N3 C7 -158.3(3) . . . . ?
N2 P1 N3 C14 151.2(6) . . . . ?
Cr1 P1 N3 C14 12.4(6) . . . . ?
C8 N2 C6 C7 171.5(6) . . . . ?
P1 N2 C6 C7 -15.7(7) . . . . ?
N2 C6 C7 N3 1.0(8) . . . . ?
C14 N3 C7 C6 -157.4(6) . . . . ?
P1 N3 C7 C6 14.2(7) . . . . ?
C6 N2 C8 C13 98.3(7) . . . . ?
P1 N2 C8 C13 -72.8(8) . . . . ?
C6 N2 C8 C9 -80.4(8) . . . . ?
P1 N2 C8 C9 108.4(7) . . . . ?
C13 C8 C9 C10 2.6(10) . . . . ?
N2 C8 C9 C10 -178.7(6) . . . . ?
C13 C8 C9 C20 -174.3(7) . . . . ?
N2 C8 C9 C20 4.4(10) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C20 C9 C10 C11 176.6(8) . . . . ?
C9 C10 C11 C12 -1.2(14) . . . . ?
C10 C11 C12 C13 0.7(14) . . . . ?
C11 C12 C13 C8 1.4(13) . . . . ?
C11 C12 C13 C23 -176.6(8) . . . . ?
C9 C8 C13 C12 -3.1(11) . . . . ?
N2 C8 C13 C12 178.2(7) . . . . ?
C9 C8 C13 C23 174.9(7) . . . . ?
N2 C8 C13 C23 -3.9(10) . . . . ?
C7 N3 C14 C15 70.9(8) . . . . ?
P1 N3 C14 C15 -99.0(7) . . . . ?
C7 N3 C14 C19 -108.4(7) . . . . ?
P1 N3 C14 C19 81.8(7) . . . . ?
C19 C14 C15 C16 4.0(10) . . . . ?
N3 C14 C15 C16 -175.2(6) . . . . ?
C19 C14 C15 C26 -176.4(6) . . . . ?
N3 C14 C15 C26 4.4(10) . . . . ?
C14 C15 C16 C17 -1.7(11) . . . . ?
C26 C15 C16 C17 178.7(7) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C17 C18 C19 C14 1.2(11) . . . . ?
C17 C18 C19 C29 -180.0(7) . . . . ?
C15 C14 C19 C18 -3.7(10) . . . . ?
N3 C14 C19 C18 175.5(6) . . . . ?
C15 C14 C19 C29 177.5(7) . . . . ?
N3 C14 C19 C29 -3.3(9) . . . . ?
C10 C9 C20 C22 36.9(10) . . . . ?
C8 C9 C20 C22 -146.2(7) . . . . ?
C10 C9 C20 C21 -82.7(8) . . . . ?
C8 C9 C20 C21 94.1(8) . . . . ?
C12 C13 C23 C25 -57.7(10) . . . . ?
C8 C13 C23 C25 124.3(8) . . . . ?
C12 C13 C23 C24 66.7(10) . . . . ?
C8 C13 C23 C24 -111.3(8) . . . . ?
C14 C15 C26 C27 -110.5(8) . . . . ?
C16 C15 C26 C27 69.0(9) . . . . ?
C14 C15 C26 C28 125.7(7) . . . . ?
C16 C15 C26 C28 -54.7(9) . . . . ?
C18 C19 C29 C30 -68.8(9) . . . . ?
C14 C19 C29 C30 110.0(8) . . . . ?
C18 C19 C29 C31 54.6(9) . . . . ?
C14 C19 C29 C31 -126.6(8) . . . . ?
C3 Cr1 P2 N4 12.0(3) . . . . ?
C4 Cr1 P2 N4 -72.1(6) . . . . ?
C2 Cr1 P2 N4 103.3(3) . . . . ?
C1 Cr1 P2 N4 -162.9(3) . . . . ?
P1 Cr1 P2 N4 -73.5(6) . . . . ?
C3 Cr1 P2 N5 172.5(3) . . . . ?
C4 Cr1 P2 N5 88.3(6) . . . . ?
C2 Cr1 P2 N5 -96.3(3) . . . . ?
C1 Cr1 P2 N5 -2.5(4) . . . . ?
P1 Cr1 P2 N5 86.9(5) . . . . ?
N5 P2 N4 C32 8.6(4) . . . . ?
Cr1 P2 N4 C32 175.0(3) . . . . ?
N5 P2 N4 C34 -169.2(5) . . . . ?
Cr1 P2 N4 C34 -2.8(6) . . . . ?
N4 P2 N5 C33 -8.3(4) . . . . ?
Cr1 P2 N5 C33 -174.0(3) . . . . ?
N4 P2 N5 C40 165.4(5) . . . . ?
Cr1 P2 N5 C40 -0.2(6) . . . . ?
C34 N4 C32 C33 171.1(5) . . . . ?
P2 N4 C32 C33 -6.9(7) . . . . ?
N4 C32 C33 N5 0.6(7) . . . . ?
C40 N5 C33 C32 -168.2(5) . . . . ?
P2 N5 C33 C32 5.9(6) . . . . ?
C32 N4 C34 C39 91.3(7) . . . . ?
P2 N4 C34 C39 -91.1(6) . . . . ?
C32 N4 C34 C35 -87.9(7) . . . . ?
P2 N4 C34 C35 89.8(6) . . . . ?
C39 C34 C35 C36 2.7(9) . . . . ?
N4 C34 C35 C36 -178.2(5) . . . . ?
C39 C34 C35 C46 -175.5(6) . . . . ?
N4 C34 C35 C46 3.6(9) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C46 C35 C36 C37 178.5(7) . . . . ?
C35 C36 C37 C38 -3.0(11) . . . . ?
C36 C37 C38 C39 2.8(12) . . . . ?
C37 C38 C39 C34 0.0(10) . . . . ?
C37 C38 C39 C49 -179.3(7) . . . . ?
C35 C34 C39 C38 -2.8(9) . . . . ?
N4 C34 C39 C38 178.1(6) . . . . ?
C35 C34 C39 C49 176.4(6) . . . . ?
N4 C34 C39 C49 -2.7(9) . . . . ?
C33 N5 C40 C45 77.3(7) . . . . ?
P2 N5 C40 C45 -96.0(6) . . . . ?
C33 N5 C40 C41 -99.9(7) . . . . ?
P2 N5 C40 C41 86.8(6) . . . . ?
C45 C40 C41 C42 2.7(9) . . . . ?
N5 C40 C41 C42 179.7(5) . . . . ?
C45 C40 C41 C52 -176.8(6) . . . . ?
N5 C40 C41 C52 0.2(9) . . . . ?
C40 C41 C42 C43 -2.5(9) . . . . ?
C52 C41 C42 C43 177.0(6) . . . . ?
C41 C42 C43 C44 2.2(10) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
C41 C40 C45 C44 -2.3(10) . . . . ?
N5 C40 C45 C44 -179.3(6) . . . . ?
C41 C40 C45 C55 176.3(7) . . . . ?
N5 C40 C45 C55 -0.8(10) . . . . ?
C43 C44 C45 C40 1.7(10) . . . . ?
C43 C44 C45 C55 -176.9(7) . . . . ?
C36 C35 C46 C47 -76.3(8) . . . . ?
C34 C35 C46 C47 101.8(7) . . . . ?
C36 C35 C46 C48 48.1(10) . . . . ?
C34 C35 C46 C48 -133.8(8) . . . . ?
C38 C39 C49 C50 70.4(8) . . . . ?
C34 C39 C49 C50 -108.9(7) . . . . ?
C38 C39 C49 C51 -53.0(9) . . . . ?
C34 C39 C49 C51 127.7(7) . . . . ?
C40 C41 C52 C54 -119.5(7) . . . . ?
C42 C41 C52 C54 61.0(8) . . . . ?
C40 C41 C52 C53 115.6(7) . . . . ?
C42 C41 C52 C53 -63.9(8) . . . . ?
C40 C45 C55 C57 -116.1(8) . . . . ?
C44 C45 C55 C57 62.5(9) . . . . ?
C40 C45 C55 C56 118.2(7) . . . . ?
C44 C45 C55 C56 -63.3(9) . . . . ?
C62 Cr2 P3 N8 -45.4(3) . . . . ?
C60 Cr2 P3 N8 44.3(3) . . . . ?
C61 Cr2 P3 N8 -133.7(3) . . . . ?
N6 Cr2 P3 N8 133.6(2) . . . . ?
C62 Cr2 P3 N7 -164.7(3) . . . . ?
C60 Cr2 P3 N7 -75.0(3) . . . . ?
C61 Cr2 P3 N7 107.0(3) . . . . ?
N6 Cr2 P3 N7 14.3(3) . . . . ?
N8 P3 N7 C63 22.5(4) . . . . ?
Cr2 P3 N7 C63 156.5(3) . . . . ?
N8 P3 N7 C65 -148.1(5) . . . . ?
Cr2 P3 N7 C65 -14.1(6) . . . . ?
N7 P3 N8 C64 -22.7(4) . . . . ?
Cr2 P3 N8 C64 -157.2(3) . . . . ?
N7 P3 N8 C71 165.5(5) . . . . ?
Cr2 P3 N8 C71 31.0(6) . . . . ?
C65 N7 C63 C64 154.8(5) . . . . ?
P3 N7 C63 C64 -16.7(6) . . . . ?
N7 C63 C64 N8 -0.5(7) . . . . ?
C71 N8 C64 C63 -169.5(5) . . . . ?
P3 N8 C64 C63 17.5(6) . . . . ?
C63 N7 C65 C70 -62.1(7) . . . . ?
P3 N7 C65 C70 107.4(6) . . . . ?
C63 N7 C65 C66 114.8(6) . . . . ?
P3 N7 C65 C66 -75.7(7) . . . . ?
C70 C65 C66 C67 0.4(9) . . . . ?
N7 C65 C66 C67 -176.5(5) . . . . ?
C70 C65 C66 C77 -179.4(5) . . . . ?
N7 C65 C66 C77 3.7(8) . . . . ?
C65 C66 C67 C68 0.8(9) . . . . ?
C77 C66 C67 C68 -179.4(6) . . . . ?
C66 C67 C68 C69 -1.5(11) . . . . ?
C67 C68 C69 C70 1.0(11) . . . . ?
C66 C65 C70 C69 -0.9(9) . . . . ?
N7 C65 C70 C69 176.0(5) . . . . ?
C66 C65 C70 C80 175.9(6) . . . . ?
N7 C65 C70 C80 -7.3(9) . . . . ?
C68 C69 C70 C65 0.2(10) . . . . ?
C68 C69 C70 C80 -176.7(6) . . . . ?
C64 N8 C71 C76 -105.5(6) . . . . ?
P3 N8 C71 C76 65.6(7) . . . . ?
C64 N8 C71 C72 70.2(7) . . . . ?
P3 N8 C71 C72 -118.8(5) . . . . ?
C76 C71 C72 C73 0.7(8) . . . . ?
N8 C71 C72 C73 -174.9(5) . . . . ?
C76 C71 C72 C83 -179.6(5) . . . . ?
N8 C71 C72 C83 4.9(8) . . . . ?
C71 C72 C73 C74 -0.7(9) . . . . ?
C83 C72 C73 C74 179.5(6) . . . . ?
C72 C73 C74 C75 0.1(10) . . . . ?
C73 C74 C75 C76 0.6(10) . . . . ?
C74 C75 C76 C71 -0.6(9) . . . . ?
C74 C75 C76 C86 175.7(6) . . . . ?
C72 C71 C76 C75 -0.1(8) . . . . ?
N8 C71 C76 C75 175.5(5) . . . . ?
C72 C71 C76 C86 -176.3(5) . . . . ?
N8 C71 C76 C86 -0.8(8) . . . . ?
C67 C66 C77 C79 89.0(7) . . . . ?
C65 C66 C77 C79 -91.2(7) . . . . ?
C67 C66 C77 C78 -35.2(8) . . . . ?
C65 C66 C77 C78 144.6(6) . . . . ?
C65 C70 C80 C81 -123.3(7) . . . . ?
C69 C70 C80 C81 53.4(8) . . . . ?
C65 C70 C80 C82 111.0(7) . . . . ?
C69 C70 C80 C82 -72.3(8) . . . . ?
C73 C72 C83 C85 -44.7(8) . . . . ?
C71 C72 C83 C85 135.6(6) . . . . ?
C73 C72 C83 C84 79.3(7) . . . . ?
C71 C72 C83 C84 -100.4(7) . . . . ?
C75 C76 C86 C87 26.6(8) . . . . ?
C71 C76 C86 C87 -157.2(5) . . . . ?
C75 C76 C86 C88 -96.6(6) . . . . ?
C71 C76 C86 C88 79.5(7) . . . . ?
C62 Cr2 P4 N9 -58.0(3) . . . . ?
C60 Cr2 P4 N9 -147.6(3) . . . . ?
C61 Cr2 P4 N9 30.3(3) . . . . ?
N6 Cr2 P4 N9 123.1(3) . . . . ?
C62 Cr2 P4 N10 68.2(3) . . . . ?
C60 Cr2 P4 N10 -21.5(3) . . . . ?
C61 Cr2 P4 N10 156.5(3) . . . . ?
N6 Cr2 P4 N10 -110.8(3) . . . . ?
N10 P4 N9 C89 17.2(4) . . . . ?
Cr2 P4 N9 C89 156.5(3) . . . . ?
N10 P4 N9 C91 -169.6(5) . . . . ?
Cr2 P4 N9 C91 -30.3(6) . . . . ?
N9 P4 N10 C90 -16.9(4) . . . . ?
Cr2 P4 N10 C90 -157.9(3) . . . . ?
N9 P4 N10 C97 165.0(5) . . . . ?
Cr2 P4 N10 C97 24.0(6) . . . . ?
C91 N9 C89 C90 173.3(6) . . . . ?
P4 N9 C89 C90 -13.3(6) . . . . ?
N9 C89 C90 N10 0.4(7) . . . . ?
C97 N10 C90 C89 -169.2(5) . . . . ?
P4 N10 C90 C89 12.7(6) . . . . ?
C89 N9 C91 C92 -84.7(7) . . . . ?
P4 N9 C91 C92 103.0(6) . . . . ?
C89 N9 C91 C96 95.4(7) . . . . ?
P4 N9 C91 C96 -77.0(6) . . . . ?
C96 C91 C92 C93 3.4(8) . . . . ?
N9 C91 C92 C93 -176.5(5) . . . . ?
C96 C91 C92 C103 -174.1(6) . . . . ?
N9 C91 C92 C103 5.9(8) . . . . ?
C91 C92 C93 C94 -0.5(9) . . . . ?
C103 C92 C93 C94 177.0(6) . . . . ?
C92 C93 C94 C95 -2.9(10) . . . . ?
C93 C94 C95 C96 3.3(10) . . . . ?
C94 C95 C96 C91 -0.3(9) . . . . ?
C94 C95 C96 C106 -175.4(6) . . . . ?
C92 C91 C96 C95 -3.1(9) . . . . ?
N9 C91 C96 C95 176.9(5) . . . . ?
C92 C91 C96 C106 171.9(6) . . . . ?
N9 C91 C96 C106 -8.2(8) . . . . ?
C90 N10 C97 C98 78.2(7) . . . . ?
P4 N10 C97 C98 -103.9(6) . . . . ?
C90 N10 C97 C102 -103.4(6) . . . . ?
P4 N10 C97 C102 74.5(6) . . . . ?
C102 C97 C98 C99 2.0(9) . . . . ?
N10 C97 C98 C99 -179.6(5) . . . . ?
C102 C97 C98 C109 -177.0(5) . . . . ?
N10 C97 C98 C109 1.3(8) . . . . ?
C97 C98 C99 C100 0.2(9) . . . . ?
C109 C98 C99 C100 179.3(6) . . . . ?
C98 C99 C100 C101 -1.2(10) . . . . ?
C99 C100 C101 C102 -0.2(9) . . . . ?
C100 C101 C102 C97 2.3(9) . . . . ?
C100 C101 C102 C112 -179.4(6) . . . . ?
C98 C97 C102 C101 -3.3(8) . . . . ?
N10 C97 C102 C101 178.4(5) . . . . ?
C98 C97 C102 C112 178.5(5) . . . . ?
N10 C97 C102 C112 0.1(8) . . . . ?
C91 C92 C103 C105 -143.7(6) . . . . ?
C93 C92 C103 C105 38.9(9) . . . . ?
C91 C92 C103 C104 93.9(7) . . . . ?
C93 C92 C103 C104 -83.5(7) . . . . ?
C95 C96 C106 C107 56.8(8) . . . . ?
C91 C96 C106 C107 -118.1(7) . . . . ?
C95 C96 C106 C108 -67.0(8) . . . . ?
C91 C96 C106 C108 118.1(7) . . . . ?
C99 C98 C109 C111 -48.4(8) . . . . ?
C97 C98 C109 C111 130.6(7) . . . . ?
C99 C98 C109 C110 75.0(8) . . . . ?
C97 C98 C109 C110 -106.0(8) . . . . ?
C101 C102 C112 C113 -91.8(7) . . . . ?
C97 C102 C112 C113 86.4(7) . . . . ?
C101 C102 C112 C114 31.9(8) . . . . ?
C97 C102 C112 C114 -150.0(6) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.075


# start Validation Reply Form

_vrf_RINTA01_g523_mn             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Due to the bad quality of the data (weak scattering,
only 42% observed, and small crystal) the R(int) is high.
;
_vrf_PLAT020_g523_mn             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.279 Report
RESPONSE: Due to the bad quality of the data (weak scattering,
only 42% observed, and small crystal) the R(int) is high.
;

# 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_g573_anis
_database_code_depnum_ccdc_archive 'CCDC 2005814'
loop_
_audit_author_name
_audit_author_address
'Feil Christoph Matthias'
;CCDC
Germany
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H73 Cr N4 O3 P2, C32 H12 B F24'
_chemical_formula_sum            'C87 H85 B Cr F24 N4 O3 P2'
_chemical_formula_weight         1815.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   12.5935(3)
_cell_length_b                   16.7577(4)
_cell_length_c                   21.3290(5)
_cell_angle_alpha                95.414(1)
_cell_angle_beta                 99.551(1)
_cell_angle_gamma                92.236(1)
_cell_volume                     4412.18(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    11868
_cell_measurement_theta_min      2.111
_cell_measurement_theta_max      66.586

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    2.291
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7319
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65546
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_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         2.111
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             15033
_reflns_number_gt                11868
_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 ApexII Software Suite, 2008'
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 3 BF3 groups are disordered, use of restraints (RIGU, ISO, SADI) 
for the refinement. s.o.f. fixed, using values from isotropic refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.7126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15033
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     2259
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.237
_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 0.98255(3) 0.82035(2) 0.23350(2) 0.02316(10) Uani 1 1 d . . . . .
H1 H 0.8551(19) 0.7914(14) 0.2231(11) 0.028 Uiso 1 1 d . U . . .
P2 P 0.95599(4) 0.76293(3) 0.31518(3) 0.02228(13) Uani 1 1 d . . . . .
P3 P 0.94631(5) 0.87247(3) 0.14523(3) 0.02419(13) Uani 1 1 d . . . . .
N1 N 1.03349(14) 0.74643(11) 0.38284(9) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.84901(14) 0.72558(12) 0.34067(9) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.89096(16) 0.95625(11) 0.12239(9) 0.0284(4) Uani 1 1 d . . . . .
N4 N 0.96688(14) 0.84635(11) 0.07094(9) 0.0240(4) Uani 1 1 d . . . . .
C1 C 1.0051(2) 0.71800(16) 0.19085(12) 0.0321(6) Uani 1 1 d . . . . .
O1 O 1.01805(18) 0.65481(12) 0.16974(9) 0.0504(5) Uani 1 1 d . . . . .
C2 C 0.9554(2) 0.91685(16) 0.27995(12) 0.0350(6) Uani 1 1 d . . . . .
O2 O 0.93983(18) 0.97302(12) 0.31161(10) 0.0519(5) Uani 1 1 d . . . . .
C3 C 1.1321(2) 0.84564(16) 0.25418(12) 0.0339(6) Uani 1 1 d . . . . .
O3 O 1.22312(15) 0.86175(13) 0.26681(9) 0.0502(5) Uani 1 1 d . . . . .
C4 C 0.8733(2) 0.70128(17) 0.40163(12) 0.0358(6) Uani 1 1 d . . . . .
H4 H 0.8215 0.6788 0.4235 0.043 Uiso 1 1 calc R U . . .
C5 C 0.97814(19) 0.71326(16) 0.42582(12) 0.0340(6) Uani 1 1 d . . . . .
H5 H 1.0103 0.7007 0.4670 0.041 Uiso 1 1 calc R U . . .
C6 C 0.73788(17) 0.72016(15) 0.30776(11) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.70090(19) 0.65051(15) 0.26718(11) 0.0294(5) Uani 1 1 d . . . . .
C8 C 0.7736(2) 0.58388(15) 0.25220(12) 0.0335(6) Uani 1 1 d . . . . .
H8 H 0.8486 0.6085 0.2579 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7463(3) 0.5444(2) 0.18481(16) 0.0694(11) Uani 1 1 d . . . . .
H9A H 0.7460 0.5853 0.1548 0.104 Uiso 1 1 calc R U . . .
H9B H 0.8003 0.5057 0.1773 0.104 Uiso 1 1 calc R U . . .
H9C H 0.6749 0.5165 0.1784 0.104 Uiso 1 1 calc R U . . .
C10 C 0.7744(4) 0.5217(2) 0.2990(2) 0.0928(16) Uani 1 1 d . . . . .
H10A H 0.7922 0.5481 0.3427 0.139 Uiso 1 1 calc R U . . .
H10B H 0.7031 0.4937 0.2929 0.139 Uiso 1 1 calc R U . . .
H10C H 0.8285 0.4829 0.2918 0.139 Uiso 1 1 calc R U . . .
C11 C 0.5911(2) 0.64433(16) 0.24156(13) 0.0372(6) Uani 1 1 d . . . . .
H11 H 0.5621 0.5980 0.2140 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5236(2) 0.70403(16) 0.25539(13) 0.0392(6) Uani 1 1 d . . . . .
H12 H 0.4490 0.6979 0.2378 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5636(2) 0.77261(16) 0.29459(13) 0.0362(6) Uani 1 1 d . . . . .
H13 H 0.5164 0.8135 0.3033 0.043 Uiso 1 1 calc R U . . .
C14 C 0.67287(18) 0.78254(15) 0.32156(11) 0.0296(5) Uani 1 1 d . . . . .
C15 C 0.7154(2) 0.85950(16) 0.36344(12) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.7956 0.8580 0.3741 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6900(3) 0.93318(17) 0.32810(15) 0.0482(7) Uani 1 1 d . . . . .
H16A H 0.7182 0.9817 0.3561 0.072 Uiso 1 1 calc R U . . .
H16B H 0.7238 0.9301 0.2898 0.072 Uiso 1 1 calc R U . . .
H16C H 0.6117 0.9351 0.3157 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6713(3) 0.8654(2) 0.42623(14) 0.0550(8) Uani 1 1 d . . . . .
H17A H 0.7000 0.9154 0.4521 0.083 Uiso 1 1 calc R U . . .
H17B H 0.5924 0.8651 0.4171 0.083 Uiso 1 1 calc R U . . .
H17C H 0.6933 0.8196 0.4497 0.083 Uiso 1 1 calc R U . . .
C18 C 1.14969(17) 0.76369(14) 0.39627(11) 0.0257(5) Uani 1 1 d . . . . .
C19 C 1.1893(2) 0.83686(16) 0.43062(12) 0.0333(6) Uani 1 1 d . . . . .
C20 C 1.1184(2) 0.90188(18) 0.45140(14) 0.0467(7) Uani 1 1 d . . . . .
H20 H 1.0423 0.8864 0.4306 0.056 Uiso 1 1 calc R U . . .
C21 C 1.1507(3) 0.98268(19) 0.42919(18) 0.0646(9) Uani 1 1 d . . . . .
H21A H 1.1041 1.0239 0.4431 0.097 Uiso 1 1 calc R U . . .
H21B H 1.2260 0.9982 0.4479 0.097 Uiso 1 1 calc R U . . .
H21C H 1.1427 0.9775 0.3825 0.097 Uiso 1 1 calc R U . . .
C22 C 1.1230(3) 0.9088(2) 0.52367(16) 0.0710(11) Uani 1 1 d . . . . .
H22A H 1.0767 0.9511 0.5361 0.106 Uiso 1 1 calc R U . . .
H22B H 1.0978 0.8575 0.5362 0.106 Uiso 1 1 calc R U . . .
H22C H 1.1975 0.9222 0.5451 0.106 Uiso 1 1 calc R U . . .
C23 C 1.3015(2) 0.84935(18) 0.44567(13) 0.0429(7) Uani 1 1 d . . . . .
H23 H 1.3319 0.8979 0.4696 0.051 Uiso 1 1 calc R U . . .
C24 C 1.3679(2) 0.79291(19) 0.42651(15) 0.0477(7) Uani 1 1 d . . . . .
H24 H 1.4438 0.8021 0.4383 0.057 Uiso 1 1 calc R U . . .
C25 C 1.3263(2) 0.72274(18) 0.39023(14) 0.0418(7) Uani 1 1 d . . . . .
H25 H 1.3741 0.6853 0.3759 0.050 Uiso 1 1 calc R U . . .
C26 C 1.21557(19) 0.70594(15) 0.37433(12) 0.0309(5) Uani 1 1 d . . . . .
C27 C 1.1718(2) 0.62643(15) 0.33771(13) 0.0370(6) Uani 1 1 d . . . . .
H27 H 1.0951 0.6327 0.3182 0.044 Uiso 1 1 calc R U . . .
C28 C 1.2331(3) 0.6011(2) 0.28366(15) 0.0533(8) Uani 1 1 d . . . . .
H28A H 1.2018 0.5495 0.2615 0.080 Uiso 1 1 calc R U . . .
H28B H 1.2277 0.6418 0.2534 0.080 Uiso 1 1 calc R U . . .
H28C H 1.3091 0.5957 0.3014 0.080 Uiso 1 1 calc R U . . .
C29 C 1.1727(3) 0.56132(18) 0.38353(16) 0.0576(8) Uani 1 1 d . . . . .
H29A H 1.1442 0.5101 0.3594 0.086 Uiso 1 1 calc R U . . .
H29B H 1.2468 0.5558 0.4049 0.086 Uiso 1 1 calc R U . . .
H29C H 1.1276 0.5764 0.4156 0.086 Uiso 1 1 calc R U . . .
C30 C 0.93036(19) 0.90128(15) 0.02842(12) 0.0311(5) Uani 1 1 d . . . . .
H30 H 0.9350 0.8954 -0.0158 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8881(2) 0.96301(15) 0.05738(12) 0.0339(6) Uani 1 1 d . . . . .
H31 H 0.8593 1.0068 0.0363 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8290(2) 1.00783(15) 0.15971(12) 0.0327(6) Uani 1 1 d . . . . .
C33 C 0.7186(2) 0.98777(17) 0.15397(13) 0.0391(6) Uani 1 1 d . . . . .
C34 C 0.6629(2) 0.9156(2) 0.11109(14) 0.0484(7) Uani 1 1 d . . . . .
H34 H 0.7202 0.8842 0.0946 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6017(3) 0.8599(2) 0.14730(16) 0.0604(9) Uani 1 1 d . . . . .
H35A H 0.5672 0.8143 0.1178 0.091 Uiso 1 1 calc R U . . .
H35B H 0.6522 0.8402 0.1817 0.091 Uiso 1 1 calc R U . . .
H35C H 0.5465 0.8895 0.1655 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5886(3) 0.9419(3) 0.05332(17) 0.0766(12) Uani 1 1 d . . . . .
H36A H 0.5535 0.8944 0.0264 0.115 Uiso 1 1 calc R U . . .
H36B H 0.5335 0.9752 0.0680 0.115 Uiso 1 1 calc R U . . .
H36C H 0.6310 0.9730 0.0285 0.115 Uiso 1 1 calc R U . . .
C37 C 0.6598(3) 1.0386(2) 0.18818(15) 0.0509(8) Uani 1 1 d . . . . .
H37 H 0.5846 1.0270 0.1856 0.061 Uiso 1 1 calc R U . . .
C38 C 0.7082(3) 1.1054(2) 0.22585(17) 0.0587(9) Uani 1 1 d . . . . .
H38 H 0.6664 1.1391 0.2492 0.070 Uiso 1 1 calc R U . . .
C39 C 0.8168(3) 1.12399(18) 0.23016(17) 0.0568(9) Uani 1 1 d . . . . .
H39 H 0.8489 1.1706 0.2563 0.068 Uiso 1 1 calc R U . . .
C40 C 0.8802(2) 1.07532(16) 0.19677(15) 0.0439(7) Uani 1 1 d . . . . .
C41 C 0.9994(3) 1.09813(18) 0.19905(17) 0.0589(9) Uani 1 1 d . . . . .
H41 H 1.0357 1.0482 0.1873 0.071 Uiso 1 1 calc R U . . .
C42 C 1.0577(3) 1.1348(2) 0.26383(19) 0.0737(11) Uani 1 1 d . . . . .
H42A H 1.0507 1.0976 0.2959 0.111 Uiso 1 1 calc R U . . .
H42B H 1.1342 1.1453 0.2620 0.111 Uiso 1 1 calc R U . . .
H42C H 1.0259 1.1854 0.2756 0.111 Uiso 1 1 calc R U . . .
C43 C 1.0100(4) 1.1556(3) 0.1492(2) 0.0896(14) Uani 1 1 d . . . . .
H43A H 0.9722 1.1316 0.1073 0.134 Uiso 1 1 calc R U . . .
H43B H 0.9782 1.2062 0.1608 0.134 Uiso 1 1 calc R U . . .
H43C H 1.0864 1.1660 0.1472 0.134 Uiso 1 1 calc R U . . .
C44 C 0.99556(19) 0.76648(13) 0.04895(10) 0.0246(5) Uani 1 1 d . . . . .
C45 C 1.10397(19) 0.74865(14) 0.05625(11) 0.0272(5) Uani 1 1 d . . . . .
C46 C 1.19418(18) 0.81145(14) 0.08327(11) 0.0284(5) Uani 1 1 d . . . . .
H46 H 1.1647 0.8527 0.1118 0.034 Uiso 1 1 calc R U . . .
C47 C 1.2906(2) 0.77741(18) 0.12291(15) 0.0455(7) Uani 1 1 d . . . . .
H47A H 1.3459 0.8206 0.1390 0.068 Uiso 1 1 calc R U . . .
H47B H 1.2676 0.7536 0.1590 0.068 Uiso 1 1 calc R U . . .
H47C H 1.3205 0.7361 0.0962 0.068 Uiso 1 1 calc R U . . .
C48 C 1.2279(2) 0.85291(17) 0.02869(14) 0.0449(7) Uani 1 1 d . . . . .
H48A H 1.2861 0.8936 0.0458 0.067 Uiso 1 1 calc R U . . .
H48B H 1.2532 0.8132 -0.0014 0.067 Uiso 1 1 calc R U . . .
H48C H 1.1660 0.8787 0.0065 0.067 Uiso 1 1 calc R U . . .
C49 C 1.1271(2) 0.67118(15) 0.03477(13) 0.0373(6) Uani 1 1 d . . . . .
H49 H 1.2001 0.6570 0.0389 0.045 Uiso 1 1 calc R U . . .
C50 C 1.0458(2) 0.61474(17) 0.00755(14) 0.0454(7) Uani 1 1 d . . . . .
H50 H 1.0634 0.5622 -0.0066 0.054 Uiso 1 1 calc R U . . .
C51 C 0.9393(2) 0.63391(16) 0.00078(13) 0.0420(7) Uani 1 1 d . . . . .
H51 H 0.8844 0.5944 -0.0182 0.050 Uiso 1 1 calc R U . . .
C52 C 0.9110(2) 0.71041(15) 0.02131(11) 0.0326(6) Uani 1 1 d . . . . .
C53 C 0.7938(2) 0.73087(17) 0.01202(13) 0.0394(6) Uani 1 1 d . . . . .
H53 H 0.7910 0.7884 0.0286 0.047 Uiso 1 1 calc R U . . .
C54 C 0.7445(2) 0.7219(2) -0.05901(14) 0.0577(9) Uani 1 1 d . . . . .
H54A H 0.6687 0.7354 -0.0640 0.087 Uiso 1 1 calc R U . . .
H54B H 0.7841 0.7581 -0.0815 0.087 Uiso 1 1 calc R U . . .
H54C H 0.7490 0.6663 -0.0770 0.087 Uiso 1 1 calc R U . . .
C55 C 0.7279(3) 0.6803(2) 0.04931(15) 0.0568(8) Uani 1 1 d . . . . .
H55A H 0.6528 0.6954 0.0420 0.085 Uiso 1 1 calc R U . . .
H55B H 0.7311 0.6234 0.0348 0.085 Uiso 1 1 calc R U . . .
H55C H 0.7576 0.6899 0.0950 0.085 Uiso 1 1 calc R U . . .
B1 B 0.4186(2) 0.32826(16) 0.27465(12) 0.0243(5) Uani 1 1 d . U . . .
C56 C 0.29640(17) 0.34592(13) 0.28853(11) 0.0231(5) Uani 1 1 d . U . . .
C57 C 0.20923(18) 0.36180(14) 0.24278(11) 0.0256(5) Uani 1 1 d . U . . .
H57 H 0.2214 0.3697 0.2010 0.031 Uiso 1 1 calc R U . . .
C58 C 0.10481(18) 0.36643(14) 0.25626(11) 0.0275(5) Uani 1 1 d D U . . .
C59 C 0.0160(2) 0.38965(17) 0.20703(13) 0.0429(7) Uani 1 1 d D U . . .
C60 C 0.08314(18) 0.35240(14) 0.31565(12) 0.0282(5) Uani 1 1 d . U . . .
H60 H 0.0119 0.3547 0.3247 0.034 Uiso 1 1 calc R U . . .
C61 C 0.16771(18) 0.33485(14) 0.36179(11) 0.0255(5) Uani 1 1 d D U . . .
C62 C 0.14483(18) 0.31668(15) 0.42574(12) 0.0353(6) Uani 1 1 d D U . . .
C63 C 0.27193(18) 0.33309(13) 0.34888(11) 0.0249(5) Uani 1 1 d . U . . .
H63 H 0.3287 0.3229 0.3819 0.030 Uiso 1 1 calc R U . . .
C64 C 0.44614(17) 0.36056(14) 0.20868(11) 0.0236(5) Uani 1 1 d . U . . .
C65 C 0.40841(18) 0.43167(13) 0.18589(11) 0.0250(5) Uani 1 1 d . U . . .
H65 H 0.3635 0.4626 0.2092 0.030 Uiso 1 1 calc R U . . .
C66 C 0.43443(19) 0.45872(14) 0.13022(11) 0.0285(5) Uani 1 1 d D U . . .
C67 C 0.3845(2) 0.53066(15) 0.10419(12) 0.0368(6) Uani 1 1 d D U . . .
C68 C 0.50278(19) 0.41680(15) 0.09618(12) 0.0326(6) Uani 1 1 d . U . . .
H68 H 0.5203 0.4348 0.0580 0.039 Uiso 1 1 calc R U . . .
C69 C 0.54478(19) 0.34818(15) 0.11908(11) 0.0319(5) Uani 1 1 d D U . . .
C70 C 0.6181(2) 0.30174(17) 0.08330(13) 0.0476(7) Uani 1 1 d D U . . .
C71 C 0.51680(18) 0.32059(15) 0.17407(11) 0.0268(5) Uani 1 1 d . U . . .
H71 H 0.5467 0.2731 0.1885 0.032 Uiso 1 1 calc R U . . .
C72 C 0.41694(17) 0.22985(14) 0.27208(11) 0.0238(5) Uani 1 1 d . U . . .
C73 C 0.44363(18) 0.18996(14) 0.32670(11) 0.0279(5) Uani 1 1 d . U . . .
H73 H 0.4747 0.2206 0.3657 0.033 Uiso 1 1 calc R U . . .
C74 C 0.42674(19) 0.10752(14) 0.32655(12) 0.0301(5) Uani 1 1 d D U . . .
C75 C 0.4581(2) 0.07084(15) 0.38782(13) 0.0422(6) Uani 1 1 d D U . . .
C76 C 0.3831(2) 0.06034(15) 0.27080(13) 0.0339(6) Uani 1 1 d . U . . .
H76 H 0.3717 0.0039 0.2703 0.041 Uiso 1 1 calc R U . . .
C77 C 0.35644(19) 0.09806(15) 0.21566(12) 0.0324(5) Uani 1 1 d D U . . .
C78 C 0.3098(2) 0.04792(16) 0.15518(14) 0.0457(7) Uani 1 1 d D U . . .
C79 C 0.37259(18) 0.18059(14) 0.21639(12) 0.0278(5) Uani 1 1 d . U . . .
H79 H 0.3529 0.2045 0.1778 0.033 Uiso 1 1 calc R U . . .
C80 C 0.51150(17) 0.37172(14) 0.33192(10) 0.0234(5) Uani 1 1 d . U . . .
C81 C 0.49871(18) 0.44551(14) 0.36583(11) 0.0249(5) Uani 1 1 d . U . . .
H81 H 0.4319 0.4702 0.3572 0.030 Uiso 1 1 calc R U . . .
C82 C 0.58091(18) 0.48369(14) 0.41183(11) 0.0275(5) Uani 1 1 d D U . . .
C83 C 0.56637(19) 0.56438(15) 0.44469(11) 0.0336(6) Uani 1 1 d D U . . .
C84 C 0.67889(19) 0.44935(15) 0.42661(11) 0.0304(5) Uani 1 1 d . U . . .
H84 H 0.7342 0.4746 0.4590 0.037 Uiso 1 1 calc R U . . .
C85 C 0.69421(18) 0.37699(15) 0.39291(11) 0.0288(5) Uani 1 1 d D U . . .
C86 C 0.7991(2) 0.33889(16) 0.40723(12) 0.0402(6) Uani 1 1 d D U . . .
C87 C 0.61232(18) 0.33970(14) 0.34642(11) 0.0266(5) Uani 1 1 d . U . . .
H87 H 0.6254 0.2906 0.3236 0.032 Uiso 1 1 calc R U . . .
F1 F -0.07986(12) 0.35687(12) 0.21122(8) 0.0576(5) Uani 1 1 d D U . . .
F2 F 0.03115(14) 0.36966(16) 0.14786(8) 0.0831(7) Uani 1 1 d D U . . .
F3 F 0.00410(16) 0.46877(12) 0.21301(12) 0.0874(7) Uani 1 1 d D U . . .
F4 F 0.22372(12) 0.27919(11) 0.45902(7) 0.0482(4) Uani 1 1 d D U . . .
F5 F 0.05444(12) 0.26994(11) 0.42089(8) 0.0506(4) Uani 1 1 d D U . . .
F6 F 0.13021(14) 0.38266(10) 0.46333(7) 0.0515(4) Uani 1 1 d D U . . .
F7 F 0.45386(16) 0.57702(11) 0.08076(10) 0.0728(6) Uani 1 1 d D U . . .
F8 F 0.34786(15) 0.57907(9) 0.14778(8) 0.0541(4) Uani 1 1 d D U . . .
F9 F 0.30288(17) 0.51136(11) 0.05662(9) 0.0779(7) Uani 1 1 d D U . . .
F10A F 0.5696(5) 0.2705(6) 0.0272(3) 0.100(2) Uani 0.5 1 d D U P A 1
F11A F 0.6703(6) 0.2485(4) 0.1127(3) 0.085(2) Uani 0.5 1 d D U P A 1
F12A F 0.6971(5) 0.3513(3) 0.0699(4) 0.100(2) Uani 0.5 1 d D U P A 1
F10B F 0.7119(4) 0.2947(6) 0.1173(3) 0.107(3) Uani 0.5 1 d D U P A 2
F11B F 0.6317(8) 0.3266(5) 0.0303(3) 0.104(2) Uani 0.5 1 d D U P A 2
F12B F 0.5818(6) 0.2241(3) 0.0686(4) 0.1007(19) Uani 0.5 1 d D U P A 2
F13 F 0.43190(16) -0.00776(10) 0.38264(9) 0.0640(5) Uani 1 1 d D U . . .
F14 F 0.56389(14) 0.07889(11) 0.40917(8) 0.0614(5) Uani 1 1 d D U . . .
F15 F 0.41146(19) 0.10446(12) 0.43460(9) 0.0769(6) Uani 1 1 d D U . . .
F16A F 0.2243(3) 0.0002(2) 0.1638(2) 0.0594(11) Uani 0.6 1 d D U P B 1
F17A F 0.3742(4) -0.0015(3) 0.1334(3) 0.086(2) Uani 0.6 1 d D U P B 1
F18A F 0.2650(5) 0.0890(2) 0.10819(19) 0.0849(14) Uani 0.6 1 d D U P B 1
F16B F 0.3522(8) -0.0242(4) 0.1535(4) 0.092(3) Uani 0.4 1 d D U P B 2
F17B F 0.3484(8) 0.0736(4) 0.1052(2) 0.096(2) Uani 0.4 1 d D U P B 2
F18B F 0.2094(4) 0.0377(7) 0.1402(4) 0.128(4) Uani 0.4 1 d D U P B 2
F19 F 0.46405(12) 0.57722(9) 0.44908(8) 0.0484(4) Uani 1 1 d D U . . .
F20 F 0.62044(14) 0.57571(10) 0.50460(7) 0.0533(4) Uani 1 1 d D U . . .
F21 F 0.60104(16) 0.62424(9) 0.41449(9) 0.0624(5) Uani 1 1 d D U . . .
F22A F 0.8103(8) 0.3044(5) 0.4608(3) 0.071(2) Uani 0.5 1 d D U P C 1
F23A F 0.8179(8) 0.2852(5) 0.3617(4) 0.058(2) Uani 0.5 1 d D U P C 1
F24A F 0.8817(5) 0.3947(5) 0.4151(4) 0.063(2) Uani 0.5 1 d D U P C 1
F22B F 0.8318(9) 0.3072(5) 0.3548(4) 0.056(2) Uani 0.5 1 d D U P C 2
F23B F 0.8799(6) 0.3864(5) 0.4396(3) 0.074(2) Uani 0.5 1 d D U P C 2
F24B F 0.7931(8) 0.2775(4) 0.4427(3) 0.079(3) Uani 0.5 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C3 1.884(3) . ?
Cr1 C2 1.889(3) . ?
Cr1 C1 1.918(3) . ?
Cr1 P2 2.1349(7) . ?
Cr1 P3 2.1381(7) . ?
Cr1 H1 1.63(2) . ?
P2 N1 1.6554(19) . ?
P2 N2 1.6565(18) . ?
P3 N4 1.6685(19) . ?
P3 N3 1.669(2) . ?
N1 C5 1.383(3) . ?
N1 C18 1.456(3) . ?
N2 C4 1.388(3) . ?
N2 C6 1.453(3) . ?
N3 C31 1.396(3) . ?
N3 C32 1.455(3) . ?
N4 C30 1.390(3) . ?
N4 C44 1.455(3) . ?
C1 O1 1.139(3) . ?
C2 O2 1.148(3) . ?
C3 O3 1.148(3) . ?
C4 C5 1.335(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.392(3) . ?
C6 C7 1.401(3) . ?
C7 C11 1.396(3) . ?
C7 C8 1.515(4) . ?
C8 C9 1.504(4) . ?
C8 C10 1.508(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(3) . ?
C15 C16 1.523(4) . ?
C15 C17 1.529(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.396(3) . ?
C18 C26 1.396(3) . ?
C19 C23 1.399(4) . ?
C19 C20 1.516(4) . ?
C20 C22 1.526(4) . ?
C20 C21 1.538(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.365(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.514(4) . ?
C27 C28 1.527(4) . ?
C27 C29 1.531(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.329(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C40 1.387(4) . ?
C32 C33 1.401(4) . ?
C33 C37 1.385(4) . ?
C33 C34 1.518(4) . ?
C34 C35 1.529(4) . ?
C34 C36 1.530(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.527(4) . ?
C41 C42 1.515(5) . ?
C41 C43 1.519(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.396(3) . ?
C44 C52 1.404(3) . ?
C45 C49 1.394(3) . ?
C45 C46 1.518(3) . ?
C46 C48 1.520(3) . ?
C46 C47 1.523(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.380(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.514(4) . ?
C53 C55 1.526(4) . ?
C53 C54 1.530(4) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
B1 C80 1.638(3) . ?
B1 C64 1.638(3) . ?
B1 C72 1.644(3) . ?
B1 C56 1.647(3) . ?
C56 C57 1.394(3) . ?
C56 C63 1.406(3) . ?
C57 C58 1.395(3) . ?
C57 H57 0.9500 . ?
C58 C60 1.379(3) . ?
C58 C59 1.492(3) . ?
C59 F2 1.322(3) . ?
C59 F1 1.326(3) . ?
C59 F3 1.336(3) . ?
C60 C61 1.386(3) . ?
C60 H60 0.9500 . ?
C61 C63 1.386(3) . ?
C61 C62 1.496(3) . ?
C62 F4 1.336(3) . ?
C62 F5 1.340(3) . ?
C62 F6 1.340(3) . ?
C63 H63 0.9500 . ?
C64 C71 1.399(3) . ?
C64 C65 1.400(3) . ?
C65 C66 1.393(3) . ?
C65 H65 0.9500 . ?
C66 C68 1.386(3) . ?
C66 C67 1.492(3) . ?
C67 F9 1.325(3) . ?
C67 F8 1.328(3) . ?
C67 F7 1.335(3) . ?
C68 C69 1.381(4) . ?
C68 H68 0.9500 . ?
C69 C71 1.393(3) . ?
C69 C70 1.489(4) . ?
C70 F11B 1.277(4) . ?
C70 F11A 1.279(4) . ?
C70 F10B 1.296(5) . ?
C70 F10A 1.301(4) . ?
C70 F12B 1.353(4) . ?
C70 F12A 1.355(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.397(3) . ?
C72 C79 1.401(3) . ?
C73 C74 1.389(3) . ?
C73 H73 0.9500 . ?
C74 C76 1.383(4) . ?
C74 C75 1.497(4) . ?
C75 F15 1.331(3) . ?
C75 F14 1.332(3) . ?
C75 F13 1.335(3) . ?
C76 C77 1.386(4) . ?
C76 H76 0.9500 . ?
C77 C79 1.388(3) . ?
C77 C78 1.490(3) . ?
C78 F18B 1.252(5) . ?
C78 F17A 1.290(4) . ?
C78 F18A 1.330(4) . ?
C78 F16B 1.341(5) . ?
C78 F17B 1.341(5) . ?
C78 F16A 1.363(4) . ?
C79 H79 0.9500 . ?
C80 C87 1.396(3) . ?
C80 C81 1.401(3) . ?
C81 C82 1.392(3) . ?
C81 H81 0.9500 . ?
C82 C84 1.383(3) . ?
C82 C83 1.495(3) . ?
C83 F19 1.332(3) . ?
C83 F20 1.337(3) . ?
C83 F21 1.339(3) . ?
C84 C85 1.387(3) . ?
C84 H84 0.9500 . ?
C85 C87 1.390(3) . ?
C85 C86 1.488(3) . ?
C86 F23A 1.318(5) . ?
C86 F22A 1.319(5) . ?
C86 F23B 1.322(5) . ?
C86 F22B 1.326(5) . ?
C86 F24B 1.340(5) . ?
C86 F24A 1.349(5) . ?
C87 H87 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
C3 Cr1 C2 90.42(11) . . ?
C3 Cr1 C1 91.60(11) . . ?
C2 Cr1 C1 175.61(10) . . ?
C3 Cr1 P2 100.64(8) . . ?
C2 Cr1 P2 86.16(8) . . ?
C1 Cr1 P2 89.64(7) . . ?
C3 Cr1 P3 100.24(8) . . ?
C2 Cr1 P3 91.17(8) . . ?
C1 Cr1 P3 92.31(7) . . ?
P2 Cr1 P3 158.96(3) . . ?
C3 Cr1 H1 172.7(8) . . ?
C2 Cr1 H1 90.6(8) . . ?
C1 Cr1 H1 87.0(8) . . ?
P2 Cr1 H1 72.2(8) . . ?
P3 Cr1 H1 87.0(8) . . ?
N1 P2 N2 90.29(9) . . ?
N1 P2 Cr1 134.14(7) . . ?
N2 P2 Cr1 135.29(7) . . ?
N4 P3 N3 90.45(10) . . ?
N4 P3 Cr1 134.04(7) . . ?
N3 P3 Cr1 135.49(8) . . ?
C5 N1 C18 122.37(19) . . ?
C5 N1 P2 113.90(15) . . ?
C18 N1 P2 123.72(15) . . ?
C4 N2 C6 119.84(18) . . ?
C4 N2 P2 112.92(15) . . ?
C6 N2 P2 127.17(15) . . ?
C31 N3 C32 120.9(2) . . ?
C31 N3 P3 112.44(16) . . ?
C32 N3 P3 125.15(16) . . ?
C30 N4 C44 121.76(19) . . ?
C30 N4 P3 113.26(16) . . ?
C44 N4 P3 123.45(15) . . ?
O1 C1 Cr1 174.8(2) . . ?
O2 C2 Cr1 175.7(2) . . ?
O3 C3 Cr1 179.4(2) . . ?
C5 C4 N2 112.1(2) . . ?
C5 C4 H4 124.0 . . ?
N2 C4 H4 124.0 . . ?
C4 C5 N1 110.8(2) . . ?
C4 C5 H5 124.6 . . ?
N1 C5 H5 124.6 . . ?
C14 C6 C7 123.9(2) . . ?
C14 C6 N2 117.8(2) . . ?
C7 C6 N2 118.1(2) . . ?
C11 C7 C6 116.2(2) . . ?
C11 C7 C8 120.8(2) . . ?
C6 C7 C8 123.0(2) . . ?
C9 C8 C10 110.2(3) . . ?
C9 C8 C7 113.9(2) . . ?
C10 C8 C7 110.9(2) . . ?
C9 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
C7 C8 H8 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C7 121.5(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C11 H11 119.3 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C6 C14 C13 117.0(2) . . ?
C6 C14 C15 123.3(2) . . ?
C13 C14 C15 119.7(2) . . ?
C14 C15 C16 111.2(2) . . ?
C14 C15 C17 111.3(2) . . ?
C16 C15 C17 110.8(2) . . ?
C14 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C26 123.6(2) . . ?
C19 C18 N1 118.3(2) . . ?
C26 C18 N1 118.1(2) . . ?
C18 C19 C23 116.6(2) . . ?
C18 C19 C20 124.0(2) . . ?
C23 C19 C20 119.4(2) . . ?
C19 C20 C22 110.8(3) . . ?
C19 C20 C21 110.7(3) . . ?
C22 C20 C21 111.1(3) . . ?
C19 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C23 H23 119.5 . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C18 116.8(2) . . ?
C25 C26 C27 120.1(2) . . ?
C18 C26 C27 123.1(2) . . ?
C26 C27 C28 112.6(2) . . ?
C26 C27 C29 110.0(2) . . ?
C28 C27 C29 110.6(2) . . ?
C26 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 111.5(2) . . ?
C31 C30 H30 124.3 . . ?
N4 C30 H30 124.3 . . ?
C30 C31 N3 112.4(2) . . ?
C30 C31 H31 123.8 . . ?
N3 C31 H31 123.8 . . ?
C40 C32 C33 123.4(2) . . ?
C40 C32 N3 119.2(2) . . ?
C33 C32 N3 117.3(2) . . ?
C37 C33 C32 116.9(3) . . ?
C37 C33 C34 120.3(3) . . ?
C32 C33 C34 122.8(2) . . ?
C33 C34 C35 112.3(2) . . ?
C33 C34 C36 110.9(3) . . ?
C35 C34 C36 111.1(3) . . ?
C33 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C33 121.1(3) . . ?
C38 C37 H37 119.4 . . ?
C33 C37 H37 119.4 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C32 C40 C39 117.0(3) . . ?
C32 C40 C41 122.1(2) . . ?
C39 C40 C41 120.8(3) . . ?
C42 C41 C43 109.7(3) . . ?
C42 C41 C40 114.4(3) . . ?
C43 C41 C40 109.0(3) . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C40 C41 H41 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C52 123.0(2) . . ?
C45 C44 N4 119.5(2) . . ?
C52 C44 N4 117.5(2) . . ?
C49 C45 C44 117.2(2) . . ?
C49 C45 C46 120.6(2) . . ?
C44 C45 C46 122.1(2) . . ?
C45 C46 C48 109.0(2) . . ?
C45 C46 C47 113.3(2) . . ?
C48 C46 C47 111.0(2) . . ?
C45 C46 H46 107.8 . . ?
C48 C46 H46 107.8 . . ?
C47 C46 H46 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C45 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C45 C49 H49 119.5 . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 121.0(2) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C44 117.1(2) . . ?
C51 C52 C53 120.2(2) . . ?
C44 C52 C53 122.7(2) . . ?
C52 C53 C55 112.0(2) . . ?
C52 C53 C54 110.7(2) . . ?
C55 C53 C54 110.7(2) . . ?
C52 C53 H53 107.8 . . ?
C55 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C80 B1 C64 105.48(18) . . ?
C80 B1 C72 111.98(19) . . ?
C64 B1 C72 112.21(19) . . ?
C80 B1 C56 111.59(18) . . ?
C64 B1 C56 114.37(19) . . ?
C72 B1 C56 101.42(17) . . ?
C57 C56 C63 115.6(2) . . ?
C57 C56 B1 125.5(2) . . ?
C63 C56 B1 118.3(2) . . ?
C56 C57 C58 122.3(2) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C60 C58 C57 120.6(2) . . ?
C60 C58 C59 119.2(2) . . ?
C57 C58 C59 120.1(2) . . ?
F2 C59 F1 106.2(2) . . ?
F2 C59 F3 107.1(2) . . ?
F1 C59 F3 104.8(2) . . ?
F2 C59 C58 113.1(2) . . ?
F1 C59 C58 113.4(2) . . ?
F3 C59 C58 111.6(2) . . ?
C58 C60 C61 118.4(2) . . ?
C58 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C60 C61 C63 120.7(2) . . ?
C60 C61 C62 119.0(2) . . ?
C63 C61 C62 120.2(2) . . ?
F4 C62 F5 106.6(2) . . ?
F4 C62 F6 106.0(2) . . ?
F5 C62 F6 105.42(19) . . ?
F4 C62 C61 113.23(19) . . ?
F5 C62 C61 112.1(2) . . ?
F6 C62 C61 112.9(2) . . ?
C61 C63 C56 122.2(2) . . ?
C61 C63 H63 118.9 . . ?
C56 C63 H63 118.9 . . ?
C71 C64 C65 115.7(2) . . ?
C71 C64 B1 120.8(2) . . ?
C65 C64 B1 123.3(2) . . ?
C66 C65 C64 122.3(2) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C68 C66 C65 120.5(2) . . ?
C68 C66 C67 118.7(2) . . ?
C65 C66 C67 120.7(2) . . ?
F9 C67 F8 107.1(2) . . ?
F9 C67 F7 105.7(2) . . ?
F8 C67 F7 104.8(2) . . ?
F9 C67 C66 112.5(2) . . ?
F8 C67 C66 113.3(2) . . ?
F7 C67 C66 112.7(2) . . ?
C69 C68 C66 118.4(2) . . ?
C69 C68 H68 120.8 . . ?
C66 C68 H68 120.8 . . ?
C68 C69 C71 120.8(2) . . ?
C68 C69 C70 119.5(2) . . ?
C71 C69 C70 119.6(2) . . ?
F11B C70 F10B 108.5(5) . . ?
F11A C70 F10A 110.0(5) . . ?
F11B C70 F12B 105.2(5) . . ?
F10B C70 F12B 101.7(5) . . ?
F11A C70 F12A 103.2(4) . . ?
F10A C70 F12A 103.5(4) . . ?
F11B C70 C69 115.9(3) . . ?
F11A C70 C69 116.3(3) . . ?
F10B C70 C69 113.0(4) . . ?
F10A C70 C69 112.4(3) . . ?
F12B C70 C69 111.5(3) . . ?
F12A C70 C69 110.3(3) . . ?
C69 C71 C64 122.2(2) . . ?
C69 C71 H71 118.9 . . ?
C64 C71 H71 118.9 . . ?
C73 C72 C79 115.2(2) . . ?
C73 C72 B1 122.6(2) . . ?
C79 C72 B1 121.5(2) . . ?
C74 C73 C72 122.9(2) . . ?
C74 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C76 C74 C73 120.6(2) . . ?
C76 C74 C75 120.8(2) . . ?
C73 C74 C75 118.5(2) . . ?
F15 C75 F14 106.1(2) . . ?
F15 C75 F13 106.6(2) . . ?
F14 C75 F13 106.0(2) . . ?
F15 C75 C74 112.2(2) . . ?
F14 C75 C74 112.4(2) . . ?
F13 C75 C74 113.0(2) . . ?
C74 C76 C77 117.9(2) . . ?
C74 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C79 121.1(2) . . ?
C76 C77 C78 118.4(2) . . ?
C79 C77 C78 120.5(2) . . ?
F17A C78 F18A 109.0(4) . . ?
F18B C78 F16B 108.3(6) . . ?
F18B C78 F17B 108.2(6) . . ?
F16B C78 F17B 97.4(5) . . ?
F17A C78 F16A 104.3(4) . . ?
F18A C78 F16A 101.7(3) . . ?
F18B C78 C77 119.1(4) . . ?
F17A C78 C77 115.1(3) . . ?
F18A C78 C77 114.7(3) . . ?
F16B C78 C77 110.5(5) . . ?
F17B C78 C77 111.1(3) . . ?
F16A C78 C77 110.7(3) . . ?
C77 C79 C72 122.3(2) . . ?
C77 C79 H79 118.8 . . ?
C72 C79 H79 118.8 . . ?
C87 C80 C81 115.8(2) . . ?
C87 C80 B1 121.2(2) . . ?
C81 C80 B1 122.8(2) . . ?
C82 C81 C80 122.0(2) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C84 C82 C81 121.0(2) . . ?
C84 C82 C83 118.5(2) . . ?
C81 C82 C83 120.5(2) . . ?
F19 C83 F20 105.58(19) . . ?
F19 C83 F21 106.3(2) . . ?
F20 C83 F21 106.0(2) . . ?
F19 C83 C82 113.32(19) . . ?
F20 C83 C82 112.9(2) . . ?
F21 C83 C82 112.1(2) . . ?
C82 C84 C85 118.2(2) . . ?
C82 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
C84 C85 C87 120.6(2) . . ?
C84 C85 C86 119.5(2) . . ?
C87 C85 C86 119.9(2) . . ?
F23A C86 F22A 107.6(6) . . ?
F23B C86 F22B 106.9(6) . . ?
F23B C86 F24B 104.4(5) . . ?
F22B C86 F24B 104.7(6) . . ?
F23A C86 F24A 105.3(6) . . ?
F22A C86 F24A 105.6(5) . . ?
F23A C86 C85 114.4(5) . . ?
F22A C86 C85 113.0(5) . . ?
F23B C86 C85 115.5(5) . . ?
F22B C86 C85 112.4(5) . . ?
F24B C86 C85 112.2(5) . . ?
F24A C86 C85 110.4(4) . . ?
C85 C87 C80 122.5(2) . . ?
C85 C87 H87 118.8 . . ?
C80 C87 H87 118.8 . . ?

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
C3 Cr1 P2 N1 3.93(13) . . . . ?
C2 Cr1 P2 N1 -85.78(13) . . . . ?
C1 Cr1 P2 N1 95.48(13) . . . . ?
P3 Cr1 P2 N1 -169.01(11) . . . . ?
C3 Cr1 P2 N2 175.99(13) . . . . ?
C2 Cr1 P2 N2 86.28(13) . . . . ?
C1 Cr1 P2 N2 -92.46(13) . . . . ?
P3 Cr1 P2 N2 3.05(15) . . . . ?
C3 Cr1 P3 N4 74.95(13) . . . . ?
C2 Cr1 P3 N4 165.59(12) . . . . ?
C1 Cr1 P3 N4 -17.09(12) . . . . ?
P2 Cr1 P3 N4 -112.10(12) . . . . ?
C3 Cr1 P3 N3 -102.28(13) . . . . ?
C2 Cr1 P3 N3 -11.64(13) . . . . ?
C1 Cr1 P3 N3 165.68(13) . . . . ?
P2 Cr1 P3 N3 70.67(14) . . . . ?
N2 P2 N1 C5 -0.82(19) . . . . ?
Cr1 P2 N1 C5 173.61(14) . . . . ?
N2 P2 N1 C18 178.23(19) . . . . ?
Cr1 P2 N1 C18 -7.3(2) . . . . ?
N1 P2 N2 C4 0.64(19) . . . . ?
Cr1 P2 N2 C4 -173.67(14) . . . . ?
N1 P2 N2 C6 177.5(2) . . . . ?
Cr1 P2 N2 C6 3.2(3) . . . . ?
N4 P3 N3 C31 0.44(17) . . . . ?
Cr1 P3 N3 C31 178.45(13) . . . . ?
N4 P3 N3 C32 166.5(2) . . . . ?
Cr1 P3 N3 C32 -15.5(2) . . . . ?
N3 P3 N4 C30 -0.66(17) . . . . ?
Cr1 P3 N4 C30 -178.71(12) . . . . ?
N3 P3 N4 C44 -166.69(18) . . . . ?
Cr1 P3 N4 C44 15.2(2) . . . . ?
C6 N2 C4 C5 -177.5(2) . . . . ?
P2 N2 C4 C5 -0.3(3) . . . . ?
N2 C4 C5 N1 -0.3(3) . . . . ?
C18 N1 C5 C4 -178.3(2) . . . . ?
P2 N1 C5 C4 0.8(3) . . . . ?
C4 N2 C6 C14 83.3(3) . . . . ?
P2 N2 C6 C14 -93.4(2) . . . . ?
C4 N2 C6 C7 -92.9(3) . . . . ?
P2 N2 C6 C7 90.4(3) . . . . ?
C14 C6 C7 C11 -2.1(3) . . . . ?
N2 C6 C7 C11 173.8(2) . . . . ?
C14 C6 C7 C8 179.2(2) . . . . ?
N2 C6 C7 C8 -4.9(3) . . . . ?
C11 C7 C8 C9 37.0(4) . . . . ?
C6 C7 C8 C9 -144.3(3) . . . . ?
C11 C7 C8 C10 -87.9(3) . . . . ?
C6 C7 C8 C10 90.8(3) . . . . ?
C6 C7 C11 C12 0.4(4) . . . . ?
C8 C7 C11 C12 179.2(2) . . . . ?
C7 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C7 C6 C14 C13 2.3(3) . . . . ?
N2 C6 C14 C13 -173.6(2) . . . . ?
C7 C6 C14 C15 -177.2(2) . . . . ?
N2 C6 C14 C15 6.9(3) . . . . ?
C12 C13 C14 C6 -0.9(4) . . . . ?
C12 C13 C14 C15 178.7(2) . . . . ?
C6 C14 C15 C16 123.6(3) . . . . ?
C13 C14 C15 C16 -55.9(3) . . . . ?
C6 C14 C15 C17 -112.3(3) . . . . ?
C13 C14 C15 C17 68.2(3) . . . . ?
C5 N1 C18 C19 -85.3(3) . . . . ?
P2 N1 C18 C19 95.7(2) . . . . ?
C5 N1 C18 C26 94.4(3) . . . . ?
P2 N1 C18 C26 -84.6(2) . . . . ?
C26 C18 C19 C23 -3.2(4) . . . . ?
N1 C18 C19 C23 176.5(2) . . . . ?
C26 C18 C19 C20 176.4(2) . . . . ?
N1 C18 C19 C20 -3.9(4) . . . . ?
C18 C19 C20 C22 109.5(3) . . . . ?
C23 C19 C20 C22 -70.9(3) . . . . ?
C18 C19 C20 C21 -126.8(3) . . . . ?
C23 C19 C20 C21 52.8(3) . . . . ?
C18 C19 C23 C24 1.1(4) . . . . ?
C20 C19 C23 C24 -178.5(3) . . . . ?
C19 C23 C24 C25 1.8(4) . . . . ?
C23 C24 C25 C26 -2.7(4) . . . . ?
C24 C25 C26 C18 0.7(4) . . . . ?
C24 C25 C26 C27 -176.5(3) . . . . ?
C19 C18 C26 C25 2.3(4) . . . . ?
N1 C18 C26 C25 -177.4(2) . . . . ?
C19 C18 C26 C27 179.3(2) . . . . ?
N1 C18 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 -42.2(3) . . . . ?
C18 C26 C27 C28 140.9(3) . . . . ?
C25 C26 C27 C29 81.8(3) . . . . ?
C18 C26 C27 C29 -95.1(3) . . . . ?
C44 N4 C30 C31 167.0(2) . . . . ?
P3 N4 C30 C31 0.7(3) . . . . ?
N4 C30 C31 N3 -0.4(3) . . . . ?
C32 N3 C31 C30 -166.8(2) . . . . ?
P3 N3 C31 C30 -0.1(3) . . . . ?
C31 N3 C32 C40 -98.5(3) . . . . ?
P3 N3 C32 C40 96.6(3) . . . . ?
C31 N3 C32 C33 79.0(3) . . . . ?
P3 N3 C32 C33 -86.0(3) . . . . ?
C40 C32 C33 C37 -0.8(4) . . . . ?
N3 C32 C33 C37 -178.1(2) . . . . ?
C40 C32 C33 C34 177.4(3) . . . . ?
N3 C32 C33 C34 0.1(4) . . . . ?
C37 C33 C34 C35 -56.4(4) . . . . ?
C32 C33 C34 C35 125.4(3) . . . . ?
C37 C33 C34 C36 68.5(3) . . . . ?
C32 C33 C34 C36 -109.6(3) . . . . ?
C32 C33 C37 C38 0.0(4) . . . . ?
C34 C33 C37 C38 -178.2(3) . . . . ?
C33 C37 C38 C39 0.5(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C33 C32 C40 C39 0.9(4) . . . . ?
N3 C32 C40 C39 178.2(3) . . . . ?
C33 C32 C40 C41 -176.4(3) . . . . ?
N3 C32 C40 C41 0.9(4) . . . . ?
C38 C39 C40 C32 -0.3(5) . . . . ?
C38 C39 C40 C41 177.0(3) . . . . ?
C32 C40 C41 C42 -144.2(3) . . . . ?
C39 C40 C41 C42 38.6(4) . . . . ?
C32 C40 C41 C43 92.6(3) . . . . ?
C39 C40 C41 C43 -84.6(4) . . . . ?
C30 N4 C44 C45 106.9(3) . . . . ?
P3 N4 C44 C45 -88.2(2) . . . . ?
C30 N4 C44 C52 -73.4(3) . . . . ?
P3 N4 C44 C52 91.5(2) . . . . ?
C52 C44 C45 C49 0.0(3) . . . . ?
N4 C44 C45 C49 179.6(2) . . . . ?
C52 C44 C45 C46 176.9(2) . . . . ?
N4 C44 C45 C46 -3.4(3) . . . . ?
C49 C45 C46 C48 86.8(3) . . . . ?
C44 C45 C46 C48 -90.1(3) . . . . ?
C49 C45 C46 C47 -37.4(3) . . . . ?
C44 C45 C46 C47 145.8(2) . . . . ?
C44 C45 C49 C50 -0.1(4) . . . . ?
C46 C45 C49 C50 -177.1(2) . . . . ?
C45 C49 C50 C51 0.2(4) . . . . ?
C49 C50 C51 C52 -0.2(4) . . . . ?
C50 C51 C52 C44 0.0(4) . . . . ?
C50 C51 C52 C53 178.5(3) . . . . ?
C45 C44 C52 C51 0.1(4) . . . . ?
N4 C44 C52 C51 -179.6(2) . . . . ?
C45 C44 C52 C53 -178.4(2) . . . . ?
N4 C44 C52 C53 1.9(3) . . . . ?
C51 C52 C53 C55 63.3(3) . . . . ?
C44 C52 C53 C55 -118.3(3) . . . . ?
C51 C52 C53 C54 -60.8(3) . . . . ?
C44 C52 C53 C54 117.6(3) . . . . ?
C80 B1 C56 C57 140.1(2) . . . . ?
C64 B1 C56 C57 20.5(3) . . . . ?
C72 B1 C56 C57 -100.5(2) . . . . ?
C80 B1 C56 C63 -49.5(3) . . . . ?
C64 B1 C56 C63 -169.18(19) . . . . ?
C72 B1 C56 C63 69.8(2) . . . . ?
C63 C56 C57 C58 1.3(3) . . . . ?
B1 C56 C57 C58 171.9(2) . . . . ?
C56 C57 C58 C60 -2.4(4) . . . . ?
C56 C57 C58 C59 175.4(2) . . . . ?
C60 C58 C59 F2 -153.6(2) . . . . ?
C57 C58 C59 F2 28.6(3) . . . . ?
C60 C58 C59 F1 -32.6(3) . . . . ?
C57 C58 C59 F1 149.6(2) . . . . ?
C60 C58 C59 F3 85.6(3) . . . . ?
C57 C58 C59 F3 -92.2(3) . . . . ?
C57 C58 C60 C61 1.0(3) . . . . ?
C59 C58 C60 C61 -176.8(2) . . . . ?
C58 C60 C61 C63 1.3(3) . . . . ?
C58 C60 C61 C62 -177.9(2) . . . . ?
C60 C61 C62 F4 162.0(2) . . . . ?
C63 C61 C62 F4 -17.2(3) . . . . ?
C60 C61 C62 F5 41.4(3) . . . . ?
C63 C61 C62 F5 -137.8(2) . . . . ?
C60 C61 C62 F6 -77.5(3) . . . . ?
C63 C61 C62 F6 103.3(2) . . . . ?
C60 C61 C63 C56 -2.3(3) . . . . ?
C62 C61 C63 C56 176.8(2) . . . . ?
C57 C56 C63 C61 1.0(3) . . . . ?
B1 C56 C63 C61 -170.3(2) . . . . ?
C80 B1 C64 C71 88.2(2) . . . . ?
C72 B1 C64 C71 -34.0(3) . . . . ?
C56 B1 C64 C71 -148.8(2) . . . . ?
C80 B1 C64 C65 -86.9(2) . . . . ?
C72 B1 C64 C65 150.9(2) . . . . ?
C56 B1 C64 C65 36.1(3) . . . . ?
C71 C64 C65 C66 3.6(3) . . . . ?
B1 C64 C65 C66 178.8(2) . . . . ?
C64 C65 C66 C68 -2.3(3) . . . . ?
C64 C65 C66 C67 174.3(2) . . . . ?
C68 C66 C67 F9 77.1(3) . . . . ?
C65 C66 C67 F9 -99.5(3) . . . . ?
C68 C66 C67 F8 -161.2(2) . . . . ?
C65 C66 C67 F8 22.2(3) . . . . ?
C68 C66 C67 F7 -42.3(3) . . . . ?
C65 C66 C67 F7 141.1(2) . . . . ?
C65 C66 C68 C69 -0.5(3) . . . . ?
C67 C66 C68 C69 -177.1(2) . . . . ?
C66 C68 C69 C71 1.7(4) . . . . ?
C66 C68 C69 C70 179.7(2) . . . . ?
C68 C69 C70 F11B -4.5(7) . . . . ?
C71 C69 C70 F11B 173.6(6) . . . . ?
C68 C69 C70 F11A 166.9(5) . . . . ?
C71 C69 C70 F11A -15.0(6) . . . . ?
C68 C69 C70 F10B 121.6(6) . . . . ?
C71 C69 C70 F10B -60.4(6) . . . . ?
C68 C69 C70 F10A -65.1(6) . . . . ?
C71 C69 C70 F10A 113.0(6) . . . . ?
C68 C69 C70 F12B -124.7(5) . . . . ?
C71 C69 C70 F12B 53.4(6) . . . . ?
C68 C69 C70 F12A 49.8(5) . . . . ?
C71 C69 C70 F12A -132.1(5) . . . . ?
C68 C69 C71 C64 -0.3(4) . . . . ?
C70 C69 C71 C64 -178.3(2) . . . . ?
C65 C64 C71 C69 -2.3(3) . . . . ?
B1 C64 C71 C69 -177.7(2) . . . . ?
C80 B1 C72 C73 32.1(3) . . . . ?
C64 B1 C72 C73 150.5(2) . . . . ?
C56 B1 C72 C73 -87.0(2) . . . . ?
C80 B1 C72 C79 -158.0(2) . . . . ?
C64 B1 C72 C79 -39.6(3) . . . . ?
C56 B1 C72 C79 82.9(2) . . . . ?
C79 C72 C73 C74 -0.7(3) . . . . ?
B1 C72 C73 C74 169.8(2) . . . . ?
C72 C73 C74 C76 0.9(4) . . . . ?
C72 C73 C74 C75 -179.9(2) . . . . ?
C76 C74 C75 F15 -125.3(3) . . . . ?
C73 C74 C75 F15 55.5(3) . . . . ?
C76 C74 C75 F14 115.2(3) . . . . ?
C73 C74 C75 F14 -64.0(3) . . . . ?
C76 C74 C75 F13 -4.7(3) . . . . ?
C73 C74 C75 F13 176.1(2) . . . . ?
C73 C74 C76 C77 -0.4(4) . . . . ?
C75 C74 C76 C77 -179.6(2) . . . . ?
C74 C76 C77 C79 -0.3(4) . . . . ?
C74 C76 C77 C78 179.7(2) . . . . ?
C76 C77 C78 F18B 92.3(7) . . . . ?
C79 C77 C78 F18B -87.6(7) . . . . ?
C76 C77 C78 F17A -66.3(5) . . . . ?
C79 C77 C78 F17A 113.8(4) . . . . ?
C76 C77 C78 F18A 166.0(4) . . . . ?
C79 C77 C78 F18A -13.9(5) . . . . ?
C76 C77 C78 F16B -34.0(6) . . . . ?
C79 C77 C78 F16B 146.1(5) . . . . ?
C76 C77 C78 F17B -140.9(5) . . . . ?
C79 C77 C78 F17B 39.1(6) . . . . ?
C76 C77 C78 F16A 51.7(4) . . . . ?
C79 C77 C78 F16A -128.3(3) . . . . ?
C76 C77 C79 C72 0.5(4) . . . . ?
C78 C77 C79 C72 -179.5(2) . . . . ?
C73 C72 C79 C77 0.0(3) . . . . ?
B1 C72 C79 C77 -170.6(2) . . . . ?
C64 B1 C80 C87 -83.8(2) . . . . ?
C72 B1 C80 C87 38.5(3) . . . . ?
C56 B1 C80 C87 151.4(2) . . . . ?
C64 B1 C80 C81 91.2(2) . . . . ?
C72 B1 C80 C81 -146.5(2) . . . . ?
C56 B1 C80 C81 -33.6(3) . . . . ?
C87 C80 C81 C82 -1.0(3) . . . . ?
B1 C80 C81 C82 -176.3(2) . . . . ?
C80 C81 C82 C84 -0.9(3) . . . . ?
C80 C81 C82 C83 176.9(2) . . . . ?
C84 C82 C83 F19 -153.3(2) . . . . ?
C81 C82 C83 F19 28.8(3) . . . . ?
C84 C82 C83 F20 -33.4(3) . . . . ?
C81 C82 C83 F20 148.8(2) . . . . ?
C84 C82 C83 F21 86.3(3) . . . . ?
C81 C82 C83 F21 -91.5(3) . . . . ?
C81 C82 C84 C85 2.0(3) . . . . ?
C83 C82 C84 C85 -175.8(2) . . . . ?
C82 C84 C85 C87 -1.1(3) . . . . ?
C82 C84 C85 C86 179.4(2) . . . . ?
C84 C85 C86 F23A -160.7(5) . . . . ?
C87 C85 C86 F23A 19.8(6) . . . . ?
C84 C85 C86 F22A 75.7(5) . . . . ?
C87 C85 C86 F22A -103.8(4) . . . . ?
C84 C85 C86 F23B -16.6(5) . . . . ?
C87 C85 C86 F23B 163.9(4) . . . . ?
C84 C85 C86 F22B -139.6(5) . . . . ?
C87 C85 C86 F22B 40.9(5) . . . . ?
C84 C85 C86 F24B 102.8(5) . . . . ?
C87 C85 C86 F24B -76.7(5) . . . . ?
C84 C85 C86 F24A -42.2(5) . . . . ?
C87 C85 C86 F24A 138.3(4) . . . . ?
C84 C85 C87 C80 -0.9(4) . . . . ?
C86 C85 C87 C80 178.6(2) . . . . ?
C81 C80 C87 C85 1.9(3) . . . . ?
B1 C80 C87 C85 177.3(2) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.047

