#------------------------------------------------------------------------------
#$Date: 2020-08-22 04:23:59 +0300 (Sat, 22 Aug 2020) $
#$Revision: 255569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558895
loop_
_publ_author_name
'Birchall, Nicholas'
'Feil, Christoph M.'
'Gediga, Michael'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Reversible Cooperative Dihydrogen Binding and Transfer with a
 Bis-Phosphenium Complex of Chromium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03773G
_journal_year                    2020
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-26 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.414(1)
_cell_angle_beta                 99.551(1)
_cell_angle_gamma                92.236(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5935(3)
_cell_length_b                   16.7577(4)
_cell_length_c                   21.3290(5)
_cell_measurement_reflns_used    11868
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      66.586
_cell_measurement_theta_min      2.111
_cell_volume                     4412.18(18)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65546
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.7319
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prism
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     2259
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+2.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11868
_reflns_number_total             15033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03773g2.cif
_cod_data_source_block           g573_anis
_cod_database_code               1558895
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
