#------------------------------------------------------------------------------
#$Date: 2019-11-03 13:35:55 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/84/4128434.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_4128434
loop_
_publ_author_name
'Hirscher, Nathanael A.'
'Perez Sierra, Danny'
'Agapie, Theodor'
_publ_section_title
;
 Robust Chromium Precursors for Catalysis: Isolation and Structure of a
 Single-Component Ethylene Tetramerization Precatalyst.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6022
_journal_page_last               6029
_journal_paper_doi               10.1021/jacs.9b01387
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C45 H49 Cr N O2 P2, C0.5 H Cl, C32 H12 B F24'
_chemical_formula_sum            'C77.5 H62 B Cl Cr F24 N O2 P2'
_chemical_formula_weight         1655.48
_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   geom
_audit_creation_date             2019-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.445(2)
_cell_angle_beta                 96.510(2)
_cell_angle_gamma                107.746(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9268(7)
_cell_length_b                   16.7595(10)
_cell_length_c                   18.9950(9)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.65
_cell_measurement_theta_min      2.57
_cell_volume                     3714.6(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            199425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.748
_diffrn_reflns_theta_min         2.263
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0813 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.9590. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.197
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         29673
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0621
_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)+(0.0590P)²+3.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23749
_reflns_number_total             29673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01387_si_001.cif
_cod_data_source_block           v18368_a
_cod_original_formula_sum        'C77.50 H62 B Cl Cr F24 N O2 P2'
_cod_database_code               4128434
_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_max   0.967
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1A-C66 \\sim F2A-C66 \\sim F3A-C66 \\sim F4A-C66 \\sim F5A-C66 \\sim F6A-C66
 with sigma of 0.02
 C63-F3A \\sim C63-F4A \\sim C63-F5A \\sim C63-F6A \\sim C63-F1A \\sim C63-F2A
 with sigma of 0.02
 F4A-F6A \\sim F4A-F2A \\sim F6A-F2A \\sim F3A-F5A \\sim F1A-F3A \\sim F5A-F1A
 with sigma of 0.02
 F1B-C57 \\sim F2B-C57 \\sim F3B-C57 \\sim F4B-C57 \\sim F5B-C57 \\sim F6B-C57
 with sigma of 0.02
 C53-F3B \\sim C53-F4B \\sim C53-F5B \\sim C53-F6B \\sim C53-F1B \\sim C53-F2B
 with sigma of 0.02
 F4B-F6B \\sim F4B-F2B \\sim F6B-F2B \\sim F3B-F5B \\sim F1B-F3B \\sim F5B-F1B
 with sigma of 0.02
 F1C-C58 \\sim F2C-C58 \\sim F3C-C58 \\sim F4C-C58 \\sim F5C-C58 \\sim F6C-C58
 with sigma of 0.02
 C55-F3C \\sim C55-F4C \\sim C55-F5C \\sim C55-F6C \\sim C55-F1C \\sim C55-F2C
 with sigma of 0.02
 F4C-F6C \\sim F4C-F2C \\sim F6C-F2C \\sim F3C-F5C \\sim F1C-F3C \\sim F5C-F1C
 with sigma of 0.02
 F1D-C50 \\sim F2D-C50 \\sim F3D-C50 \\sim F4D-C50 \\sim F5D-C50 \\sim F6D-C50
 with sigma of 0.02
 C47-F3D \\sim C47-F4D \\sim C47-F5D \\sim C47-F6D \\sim C47-F1D \\sim C47-F2D
 with sigma of 0.02
 F4D-F6D \\sim F4D-F2D \\sim F6D-F2D \\sim F3D-F5D \\sim F1D-F3D \\sim F5D-F1D
 with sigma of 0.02
 F1E-C49 \\sim F2E-C49 \\sim F3E-C49 \\sim F4E-C49 \\sim F5E-C49 \\sim F6E-C49
 with sigma of 0.02
 C45-F3E \\sim C45-F4E \\sim C45-F5E \\sim C45-F6E \\sim C45-F1E \\sim C45-F2E
 with sigma of 0.02
 F4E-F6E \\sim F4E-F2E \\sim F6E-F2E \\sim F3E-F5E \\sim F1E-F3E \\sim F5E-F1E
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F6A, F5A, F1A, F2A, F4A, F3A, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6B, F1B, F2B, F3B, F4B, F5B, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5D, F6D, F1D, F2D, F3D, F4D, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, F2C, F3C, F4C, F5C, F6C, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4A)=Sof(F6A)=Sof(F2A)=1-FVAR(1)
 Sof(F1A)=Sof(F3A)=Sof(F5A)=FVAR(1)
 Sof(F3B)=Sof(F1B)=Sof(F5B)=1-FVAR(2)
 Sof(F4B)=Sof(F6B)=Sof(F2B)=FVAR(2)
 Sof(F6C)=Sof(F2C)=Sof(F4C)=1-FVAR(3)
 Sof(F3C)=Sof(F5C)=Sof(F1C)=FVAR(3)
 Sof(F6D)=Sof(F2D)=Sof(F4D)=1-FVAR(4)
 Sof(F3D)=Sof(F5D)=Sof(F1D)=FVAR(4)
 Sof(F2E)=Sof(F6E)=Sof(F4E)=1-FVAR(5)
 Sof(F5E)=Sof(F1E)=Sof(F3E)=FVAR(5)
 Fixed Sof: C75(0.5) H75A(0.5) H75B(0.5)
5.a Ternary CH refined with riding coordinates:
 C01H(H01H)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C16(H16A,H16B), C17(H17A,H17B), C75(H75A,H75B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C46(H46), C48(H48),
  C52(H52), C54(H54), C56(H56), C60(H60), C62(H62), C64(H64), C68(H68),
 C70(H70), C72(H72)
5.d Idealised Me refined as rotating group:
 C01R(H01A,H01B,H01C), C02J(H02A,H02B,H02C), C10(H10A,H10B,H10C), C18(H18A,
 H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.14109(2) 0.80383(2) 0.30566(2) 0.01262(5) Uani 1 1 d . . . . .
P1 P 0.25322(3) 0.78776(2) 0.41463(2) 0.01124(7) Uani 1 1 d . . . . .
P2 P 0.06988(3) 0.64578(3) 0.33545(2) 0.01304(7) Uani 1 1 d . . . . .
O1 O 0.22914(11) 0.75987(9) 0.22105(6) 0.0202(2) Uani 1 1 d . . . . .
O2 O 0.04338(11) 0.81021(8) 0.21197(7) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.16549(11) 0.69041(8) 0.41766(7) 0.0133(2) Uani 1 1 d . . . . .
C01H C 0.20004(14) 0.64690(11) 0.47262(9) 0.0175(3) Uani 1 1 d . . . . .
H01H H 0.2551 0.6951 0.5149 0.021 Uiso 1 1 calc R . . . .
C01R C 0.25870(15) 0.58262(12) 0.44279(10) 0.0224(3) Uani 1 1 d . . . . .
H01A H 0.2040 0.5280 0.4089 0.034 Uiso 1 1 calc GR . . . .
H01B H 0.2959 0.5698 0.4843 0.034 Uiso 1 1 calc GR . . . .
H01C H 0.3138 0.6089 0.4161 0.034 Uiso 1 1 calc GR . . . .
C02J C 0.10476(16) 0.60225(13) 0.50540(11) 0.0261(4) Uani 1 1 d . . . . .
H02A H 0.0742 0.6456 0.5307 0.039 Uiso 1 1 calc GR . . . .
H02B H 0.1320 0.5763 0.5411 0.039 Uiso 1 1 calc GR . . . .
H02C H 0.0467 0.5560 0.4655 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.34282(15) 0.95462(12) 0.30206(10) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.23959(14) 0.93214(11) 0.32363(9) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.19691(16) 0.99965(11) 0.34659(9) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.1279 0.9866 0.3620 0.026 Uiso 1 1 calc R . . . .
C4 C 0.25296(19) 1.08527(12) 0.34742(11) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.2225 1.1299 0.3638 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3530(2) 1.10560(13) 0.32440(12) 0.0348(5) Uani 1 1 d . . . . .
H5 H 0.3906 1.1637 0.3237 0.042 Uiso 1 1 calc R . . . .
C6 C 0.39771(18) 1.04070(14) 0.30246(11) 0.0309(4) Uani 1 1 d . . . . .
H6 H 0.4670 1.0547 0.2874 0.037 Uiso 1 1 calc R . . . .
C8 C 0.39740(16) 0.88742(14) 0.27836(12) 0.0273(4) Uani 1 1 d . . . . .
H8A H 0.4090 0.8631 0.3198 0.033 Uiso 1 1 calc R . . . .
H8B H 0.4715 0.9177 0.2698 0.033 Uiso 1 1 calc R . . . .
C9 C 0.33457(17) 0.81206(14) 0.20948(11) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.3212 0.8353 0.1676 0.033 Uiso 1 1 calc R . . . .
H9B H 0.3797 0.7744 0.1963 0.033 Uiso 1 1 calc R . . . .
C10 C 0.16491(19) 0.69387(14) 0.15248(10) 0.0284(4) Uani 1 1 d . . . . .
H10A H 0.0936 0.6597 0.1609 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.2057 0.6547 0.1351 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.1518 0.7224 0.1149 0.043 Uiso 1 1 calc GR . . . .
C15 C -0.09043(14) 0.78538(11) 0.32877(10) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.02256(13) 0.82620(10) 0.36506(9) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.04349(13) 0.88102(10) 0.43804(9) 0.0171(3) Uani 1 1 d . . . . .
H11 H 0.1184 0.9128 0.4631 0.021 Uiso 1 1 calc R . . . .
C12 C -0.04083(15) 0.89094(12) 0.47538(10) 0.0217(3) Uani 1 1 d . . . . .
H12 H -0.0230 0.9262 0.5257 0.026 Uiso 1 1 calc R . . . .
C13 C -0.15062(16) 0.84914(13) 0.43867(12) 0.0265(4) Uani 1 1 d . . . . .
H13 H -0.2087 0.8555 0.4635 0.032 Uiso 1 1 calc R . . . .
C14 C -0.17483(15) 0.79791(13) 0.36522(12) 0.0259(4) Uani 1 1 d . . . . .
H14 H -0.2499 0.7709 0.3393 0.031 Uiso 1 1 calc R . . . .
C16 C -0.12202(15) 0.73373(13) 0.24755(10) 0.0250(3) Uani 1 1 d . . . . .
H16A H -0.0935 0.6844 0.2397 0.030 Uiso 1 1 calc R . . . .
H16B H -0.2039 0.7089 0.2319 0.030 Uiso 1 1 calc R . . . .
C17 C -0.07531(16) 0.79113(13) 0.20115(10) 0.0261(4) Uani 1 1 d . . . . .
H17A H -0.1102 0.7607 0.1481 0.031 Uiso 1 1 calc R . . . .
H17B H -0.0912 0.8465 0.2160 0.031 Uiso 1 1 calc R . . . .
C18 C 0.08923(19) 0.86779(13) 0.16921(10) 0.0284(4) Uani 1 1 d . . . . .
H18A H 0.0762 0.9233 0.1871 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.0533 0.8397 0.1167 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.1692 0.8793 0.1749 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.27592(12) 0.87057(10) 0.50229(8) 0.0135(2) Uani 1 1 d . . . . .
C20 C 0.34658(13) 0.95531(10) 0.50895(9) 0.0168(3) Uani 1 1 d . . . . .
H20 H 0.3879 0.9651 0.4717 0.020 Uiso 1 1 calc R . . . .
C21 C 0.35627(15) 1.02489(11) 0.56994(10) 0.0217(3) Uani 1 1 d . . . . .
H21 H 0.4042 1.0824 0.5744 0.026 Uiso 1 1 calc R . . . .
C22 C 0.29611(17) 1.01087(12) 0.62449(10) 0.0235(3) Uani 1 1 d . . . . .
H22 H 0.3021 1.0589 0.6658 0.028 Uiso 1 1 calc R . . . .
C23 C 0.22705(15) 0.92673(12) 0.61892(9) 0.0205(3) Uani 1 1 d . . . . .
H23 H 0.1869 0.9171 0.6567 0.025 Uiso 1 1 calc R . . . .
C24 C 0.21700(14) 0.85663(11) 0.55775(9) 0.0167(3) Uani 1 1 d . . . . .
H24 H 0.1698 0.7991 0.5538 0.020 Uiso 1 1 calc R . . . .
C25 C 0.38708(12) 0.77185(10) 0.41823(8) 0.0144(2) Uani 1 1 d . . . . .
C26 C 0.41098(14) 0.72697(11) 0.35308(9) 0.0196(3) Uani 1 1 d . . . . .
H26 H 0.3642 0.7150 0.3066 0.024 Uiso 1 1 calc R . . . .
C27 C 0.50229(16) 0.69976(13) 0.35560(11) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.5179 0.6695 0.3110 0.031 Uiso 1 1 calc R . . . .
C28 C 0.57042(15) 0.71694(13) 0.42328(12) 0.0271(4) Uani 1 1 d . . . . .
H28 H 0.6317 0.6970 0.4253 0.032 Uiso 1 1 calc R . . . .
C29 C 0.54933(15) 0.76317(13) 0.48814(11) 0.0243(3) Uani 1 1 d . . . . .
H29 H 0.5971 0.7757 0.5344 0.029 Uiso 1 1 calc R . . . .
C30 C 0.45870(13) 0.79126(11) 0.48592(9) 0.0182(3) Uani 1 1 d . . . . .
H30 H 0.4454 0.8237 0.5305 0.022 Uiso 1 1 calc R . . . .
C31 C -0.06652(13) 0.60860(10) 0.35693(10) 0.0176(3) Uani 1 1 d . . . . .
C32 C -0.08832(14) 0.65073(11) 0.42351(10) 0.0208(3) Uani 1 1 d . . . . .
H32 H -0.0307 0.6987 0.4588 0.025 Uiso 1 1 calc R . . . .
C33 C -0.19357(17) 0.62329(14) 0.43881(13) 0.0308(4) Uani 1 1 d . . . . .
H33 H -0.2072 0.6514 0.4850 0.037 Uiso 1 1 calc R . . . .
C34 C -0.27900(17) 0.55505(15) 0.38695(16) 0.0388(5) Uani 1 1 d . . . . .
H34 H -0.3507 0.5356 0.3980 0.047 Uiso 1 1 calc R . . . .
C35 C -0.25973(16) 0.51534(14) 0.31915(15) 0.0375(5) Uani 1 1 d . . . . .
H35 H -0.3189 0.4697 0.2831 0.045 Uiso 1 1 calc R . . . .
C36 C -0.15411(14) 0.54186(12) 0.30342(12) 0.0259(4) Uani 1 1 d . . . . .
H36 H -0.1414 0.5148 0.2565 0.031 Uiso 1 1 calc R . . . .
C37 C 0.08898(13) 0.54381(10) 0.28883(9) 0.0158(3) Uani 1 1 d . . . . .
C38 C 0.03268(14) 0.46145(11) 0.29589(10) 0.0202(3) Uani 1 1 d . . . . .
H38 H -0.0233 0.4552 0.3245 0.024 Uiso 1 1 calc R . . . .
C39 C 0.05861(15) 0.38880(11) 0.26109(11) 0.0230(3) Uani 1 1 d . . . . .
H39 H 0.0202 0.3330 0.2661 0.028 Uiso 1 1 calc R . . . .
C40 C 0.14038(16) 0.39719(12) 0.21901(10) 0.0245(3) Uani 1 1 d . . . . .
H40 H 0.1568 0.3470 0.1947 0.029 Uiso 1 1 calc R . . . .
C41 C 0.19769(17) 0.47847(12) 0.21258(10) 0.0240(3) Uani 1 1 d . . . . .
H41 H 0.2549 0.4847 0.1849 0.029 Uiso 1 1 calc R . . . .
C42 C 0.17111(14) 0.55114(11) 0.24679(9) 0.0188(3) Uani 1 1 d . . . . .
H42 H 0.2096 0.6067 0.2414 0.023 Uiso 1 1 calc R . . . .
Cl1 Cl 1.05022(10) 1.08525(7) 0.98993(6) 0.0952(4) Uani 1 1 d . . . . .
C75 C 1.0535(4) 0.9913(4) 1.0012(4) 0.0516(14) Uani 0.5 1 d . . P . .
H75A H 1.0808 0.9636 0.9583 0.062 Uiso 0.5 1 calc R . P . .
H75B H 1.1122 1.0072 1.0456 0.062 Uiso 0.5 1 calc R . P . .
F00D F 1.00762(11) 0.83048(9) 0.81212(9) 0.0419(3) Uani 1 1 d . . . . .
F00F F 0.97064(12) 0.85228(11) 0.70757(9) 0.0518(4) Uani 1 1 d . . . . .
F008 F 0.94567(11) 0.93343(8) 0.80663(9) 0.0390(3) Uani 1 1 d . . . . .
F31 F 0.90457(11) 0.54701(10) 0.97438(8) 0.0398(3) Uani 1 1 d . . . . .
F32 F 0.86217(12) 0.60135(9) 1.07703(7) 0.0365(3) Uani 1 1 d . . . . .
F33 F 0.93608(10) 0.68599(9) 1.01449(8) 0.0341(3) Uani 1 1 d . . . . .
F34 F 0.66276(13) 0.59708(10) 0.55711(7) 0.0498(4) Uani 1 1 d . . . . .
F35 F 0.50884(12) 0.60812(10) 0.58268(7) 0.0399(3) Uani 1 1 d . . . . .
F36 F 0.57056(11) 0.51637(7) 0.61588(7) 0.0302(2) Uani 1 1 d . . . . .
C43 C 0.46316(13) 0.71048(10) 0.85512(8) 0.0148(3) Uani 1 1 d . . . . .
C44 C 0.38536(14) 0.68036(11) 0.89740(9) 0.0177(3) Uani 1 1 d . . . . .
H44 H 0.4080 0.6610 0.9375 0.021 Uiso 1 1 calc R . . . .
C45 C 0.27695(14) 0.67809(11) 0.88226(9) 0.0186(3) Uani 1 1 d D . . . .
C46 C 0.23986(14) 0.70618(12) 0.82442(10) 0.0203(3) Uani 1 1 d . . . . .
H46 H 0.1656 0.7050 0.8143 0.024 Uiso 1 1 calc R . . . .
C47 C 0.31475(14) 0.73585(11) 0.78203(9) 0.0191(3) Uani 1 1 d D . . . .
C48 C 0.42379(14) 0.73800(11) 0.79724(8) 0.0167(3) Uani 1 1 d . . . . .
H48 H 0.4731 0.7589 0.7671 0.020 Uiso 1 1 calc R . . . .
C49 C 0.19549(17) 0.64408(14) 0.92717(11) 0.0281(4) Uani 1 1 d D . . . .
C50 C 0.28096(17) 0.77152(15) 0.72198(11) 0.0301(4) Uani 1 1 d D U . . .
C51 C 0.63742(13) 0.82026(10) 0.94712(9) 0.0161(3) Uani 1 1 d . . . . .
C52 C 0.64265(15) 0.89798(11) 0.92997(9) 0.0196(3) Uani 1 1 d . . . . .
H52 H 0.6322 0.8968 0.8794 0.024 Uiso 1 1 calc R . . . .
C53 C 0.66258(17) 0.97667(11) 0.98474(10) 0.0235(3) Uani 1 1 d D . . . .
C54 C 0.67970(17) 0.98133(12) 1.05949(10) 0.0252(4) Uani 1 1 d . . . . .
H54 H 0.6939 1.0350 1.0971 0.030 Uiso 1 1 calc R . . . .
C55 C 0.67538(15) 0.90532(12) 1.07753(9) 0.0220(3) Uani 1 1 d D . . . .
C56 C 0.65406(14) 0.82636(11) 1.02278(9) 0.0188(3) Uani 1 1 d . . . . .
H56 H 0.6507 0.7753 1.0370 0.023 Uiso 1 1 calc R . . . .
C57 C 0.6654(2) 1.05708(13) 0.96282(12) 0.0343(5) Uani 1 1 d D U . . .
C59 C 0.61813(13) 0.64714(10) 0.90749(8) 0.0148(3) Uani 1 1 d . . . . .
C60 C 0.72374(14) 0.66005(11) 0.94712(9) 0.0166(3) Uani 1 1 d . . . . .
H60 H 0.7793 0.7167 0.9609 0.020 Uiso 1 1 calc R . . . .
C61 C 0.74941(14) 0.59265(11) 0.96671(9) 0.0177(3) Uani 1 1 d . . . . .
C62 C 0.67031(15) 0.50888(11) 0.94779(9) 0.0202(3) Uani 1 1 d . . . . .
H62 H 0.6869 0.4631 0.9622 0.024 Uiso 1 1 calc R . . . .
C63 C 0.56672(14) 0.49419(10) 0.90731(9) 0.0182(3) Uani 1 1 d D . . . .
C64 C 0.54133(14) 0.56183(10) 0.88730(9) 0.0168(3) Uani 1 1 d . . . . .
H64 H 0.4697 0.5495 0.8591 0.020 Uiso 1 1 calc R . . . .
C65 C 0.86253(16) 0.60696(13) 1.00760(11) 0.0257(3) Uani 1 1 d . . . . .
C66 C 0.48314(17) 0.40341(12) 0.88305(11) 0.0255(3) Uani 1 1 d D U . . .
C67 C 0.65852(13) 0.73183(10) 0.81126(8) 0.0154(3) Uani 1 1 d . . . . .
C68 C 0.61058(14) 0.66854(10) 0.74181(9) 0.0166(3) Uani 1 1 d . . . . .
H68 H 0.5394 0.6259 0.7354 0.020 Uiso 1 1 calc R . . . .
C69 C 0.66355(14) 0.66608(11) 0.68205(9) 0.0175(3) Uani 1 1 d . . . . .
C70 C 0.76871(15) 0.72549(11) 0.68923(10) 0.0203(3) Uani 1 1 d . . . . .
H70 H 0.8055 0.7234 0.6486 0.024 Uiso 1 1 calc R . . . .
C71 C 0.81861(14) 0.78827(11) 0.75795(10) 0.0198(3) Uani 1 1 d . . . . .
C72 C 0.76398(14) 0.79175(11) 0.81739(9) 0.0177(3) Uani 1 1 d . . . . .
H72 H 0.7996 0.8361 0.8633 0.021 Uiso 1 1 calc R . . . .
C73 C 0.60238(16) 0.59762(12) 0.60955(10) 0.0235(3) Uani 1 1 d . . . . .
C74 C 0.93478(16) 0.85104(12) 0.77056(12) 0.0270(4) Uani 1 1 d . . . . .
B1 B 0.59490(15) 0.72679(12) 0.88069(9) 0.0150(3) Uani 1 1 d . . . . .
F3C F 0.7849(6) 0.9712(4) 1.1983(3) 0.0565(16) Uani 0.638(19) 1 d D U P A 1
F5E F 0.1345(9) 0.6948(8) 0.9449(7) 0.044(2) Uani 0.50(4) 1 d D . P B 1
F1E F 0.2388(7) 0.6353(7) 0.9894(4) 0.0371(15) Uani 0.50(4) 1 d D . P B 1
F5C F 0.6981(5) 0.8352(3) 1.1693(3) 0.0408(10) Uani 0.638(19) 1 d D U P A 1
F3E F 0.1207(6) 0.5645(5) 0.8880(4) 0.0426(18) Uani 0.50(4) 1 d D . P B 1
C58 C 0.69139(18) 0.90952(14) 1.15792(10) 0.0296(4) Uani 1 1 d D U . . .
F1C F 0.6096(7) 0.9226(8) 1.1882(4) 0.080(2) Uani 0.638(19) 1 d D U P A 1
F3D F 0.1749(4) 0.7499(6) 0.6996(4) 0.0514(15) Uani 0.579(18) 1 d D U P C 1
F5D F 0.3207(7) 0.7457(7) 0.6608(3) 0.065(2) Uani 0.579(18) 1 d D U P C 1
F1D F 0.3252(5) 0.8578(3) 0.7411(4) 0.0618(16) Uani 0.579(18) 1 d D U P C 1
F4B F 0.6453(6) 1.1167(3) 1.0140(3) 0.0693(16) Uani 0.709(15) 1 d D U P D 1
F6B F 0.5864(3) 1.0382(3) 0.9012(2) 0.0497(10) Uani 0.709(15) 1 d D U P D 1
F2B F 0.7584(3) 1.0957(3) 0.9452(3) 0.0580(12) Uani 0.709(15) 1 d D U P D 1
F1A F 0.4917(3) 0.36001(19) 0.93298(16) 0.0550(9) Uani 0.713(6) 1 d D U P E 1
F3A F 0.4888(4) 0.35531(18) 0.82112(16) 0.0803(18) Uani 0.713(6) 1 d D U P E 1
F5A F 0.37928(18) 0.40231(15) 0.8792(3) 0.0682(13) Uani 0.713(6) 1 d D U P E 1
F4A F 0.4068(5) 0.3901(3) 0.8215(4) 0.051(2) Uani 0.287(6) 1 d D U P E 2
F6A F 0.4335(9) 0.3783(4) 0.9270(4) 0.080(4) Uani 0.287(6) 1 d D U P E 2
F2A F 0.5297(5) 0.3444(4) 0.8516(6) 0.062(3) Uani 0.287(6) 1 d D U P E 2
F3B F 0.7742(8) 1.1112(8) 0.9794(13) 0.095(4) Uani 0.291(15) 1 d D U P D 2
F1B F 0.634(2) 1.0454(7) 0.8942(4) 0.085(4) Uani 0.291(15) 1 d D U P D 2
F5B F 0.6180(11) 1.1041(8) 1.0024(7) 0.052(3) Uani 0.291(15) 1 d D U P D 2
F6C F 0.6613(17) 0.8348(5) 1.1710(5) 0.074(3) Uani 0.362(19) 1 d D U P A 2
F2C F 0.6332(10) 0.9548(9) 1.1932(5) 0.056(3) Uani 0.362(19) 1 d D U P A 2
F4C F 0.7943(7) 0.9535(9) 1.1952(6) 0.056(3) Uani 0.362(19) 1 d D U P A 2
F6D F 0.3411(8) 0.7742(9) 0.6739(6) 0.062(2) Uani 0.421(18) 1 d D U P C 2
F2D F 0.2844(16) 0.8541(6) 0.7509(5) 0.088(3) Uani 0.421(18) 1 d D U P C 2
F4D F 0.1764(6) 0.7288(10) 0.6880(6) 0.065(3) Uani 0.421(18) 1 d D U P C 2
F2E F 0.1451(19) 0.5593(5) 0.9019(12) 0.083(4) Uani 0.50(4) 1 d D . P B 2
F6E F 0.2505(10) 0.6594(17) 0.9975(6) 0.064(3) Uani 0.50(4) 1 d D . P B 2
F4E F 0.1224(12) 0.6832(11) 0.9350(9) 0.054(3) Uani 0.50(4) 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
P1 Cr1 P2 62.614(13) .
O1 Cr1 P1 98.30(4) .
O1 Cr1 P2 94.71(4) .
O2 Cr1 P1 177.05(4) .
O2 Cr1 P2 114.60(4) .
O2 Cr1 O1 80.76(5) .
C1 Cr1 P1 93.50(5) .
C1 Cr1 P2 156.04(5) .
C1 Cr1 O1 90.39(6) .
C1 Cr1 O2 89.31(6) .
C1 Cr1 C2 98.66(7) .
C2 Cr1 P1 92.45(4) .
C2 Cr1 P2 81.60(4) .
C2 Cr1 O1 165.51(6) .
C2 Cr1 O2 88.02(6) .
N1 P1 Cr1 98.71(5) .
N1 P1 C19 109.11(7) .
N1 P1 C25 103.54(7) .
C19 P1 Cr1 115.61(5) .
C19 P1 C25 102.21(7) .
C25 P1 Cr1 126.22(5) .
N1 P2 Cr1 89.79(5) .
N1 P2 C31 107.79(7) .
N1 P2 C37 105.92(7) .
C31 P2 Cr1 119.05(5) .
C31 P2 C37 103.23(7) .
C37 P2 Cr1 127.74(5) .
C9 O1 Cr1 125.74(11) .
C10 O1 Cr1 118.32(11) .
C10 O1 C9 110.32(14) .
C17 O2 Cr1 124.35(11) .
C18 O2 Cr1 121.77(11) .
C18 O2 C17 109.08(14) .
P1 N1 P2 106.79(7) .
C01H N1 P1 119.84(10) .
C01H N1 P2 130.11(10) .
N1 C01H H01H 106.4 .
N1 C01H C01R 114.56(13) .
N1 C01H C02J 112.92(14) .
C01R C01H H01H 106.4 .
C02J C01H H01H 106.4 .
C02J C01H C01R 109.66(14) .
C01H C01R H01A 109.5 .
C01H C01R H01B 109.5 .
C01H C01R H01C 109.5 .
H01A C01R H01B 109.5 .
H01A C01R H01C 109.5 .
H01B C01R H01C 109.5 .
C01H C02J H02A 109.5 .
C01H C02J H02B 109.5 .
C01H C02J H02C 109.5 .
H02A C02J H02B 109.5 .
H02A C02J H02C 109.5 .
H02B C02J H02C 109.5 .
C1 C7 C8 121.41(16) .
C6 C7 C1 120.43(18) .
C6 C7 C8 118.16(17) .
C7 C1 Cr1 122.20(13) .
C3 C1 Cr1 119.75(13) .
C3 C1 C7 117.21(16) .
C1 C3 H3 119.1 .
C4 C3 C1 121.76(18) .
C4 C3 H3 119.1 .
C3 C4 H4 119.9 .
C5 C4 C3 120.1(2) .
C5 C4 H4 119.9 .
C4 C5 H5 120.3 .
C6 C5 C4 119.31(18) .
C6 C5 H5 120.3 .
C7 C6 H6 119.4 .
C5 C6 C7 121.12(19) .
C5 C6 H6 119.4 .
C7 C8 H8A 108.4 .
C7 C8 H8B 108.4 .
C7 C8 C9 115.66(16) .
H8A C8 H8B 107.4 .
C9 C8 H8A 108.4 .
C9 C8 H8B 108.4 .
O1 C9 C8 111.00(14) .
O1 C9 H9A 109.4 .
O1 C9 H9B 109.4 .
C8 C9 H9A 109.4 .
C8 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
O1 C10 H10A 109.5 .
O1 C10 H10B 109.5 .
O1 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C2 C15 C16 120.48(15) .
C14 C15 C2 121.12(16) .
C14 C15 C16 118.18(16) .
C15 C2 Cr1 117.96(12) .
C11 C2 Cr1 126.06(12) .
C11 C2 C15 115.94(15) .
C2 C11 H11 118.6 .
C12 C11 C2 122.89(15) .
C12 C11 H11 118.6 .
C11 C12 H12 120.2 .
C13 C12 C11 119.66(17) .
C13 C12 H12 120.2 .
C12 C13 H13 120.4 .
C12 C13 C14 119.25(16) .
C14 C13 H13 120.4 .
C15 C14 H14 119.5 .
C13 C14 C15 120.98(17) .
C13 C14 H14 119.5 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 108.1 .
C17 C16 C15 110.81(15) .
C17 C16 H16A 109.5 .
C17 C16 H16B 109.5 .
O2 C17 C16 108.90(14) .
O2 C17 H17A 109.9 .
O2 C17 H17B 109.9 .
C16 C17 H17A 109.9 .
C16 C17 H17B 109.9 .
H17A C17 H17B 108.3 .
O2 C18 H18A 109.5 .
O2 C18 H18B 109.5 .
O2 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 P1 116.39(11) .
C24 C19 P1 123.49(12) .
C24 C19 C20 119.60(14) .
C19 C20 H20 120.0 .
C21 C20 C19 119.96(15) .
C21 C20 H20 120.0 .
C20 C21 H21 119.9 .
C20 C21 C22 120.22(16) .
C22 C21 H21 119.9 .
C21 C22 H22 119.9 .
C21 C22 C23 120.23(16) .
C23 C22 H22 119.9 .
C22 C23 H23 120.1 .
C22 C23 C24 119.76(16) .
C24 C23 H23 120.1 .
C19 C24 H24 119.9 .
C23 C24 C19 120.22(15) .
C23 C24 H24 119.9 .
C26 C25 P1 119.13(12) .
C30 C25 P1 121.34(12) .
C30 C25 C26 118.79(15) .
C25 C26 H26 119.6 .
C27 C26 C25 120.77(16) .
C27 C26 H26 119.6 .
C26 C27 H27 120.1 .
C28 C27 C26 119.77(17) .
C28 C27 H27 120.1 .
C27 C28 H28 119.9 .
C27 C28 C29 120.12(17) .
C29 C28 H28 119.9 .
C28 C29 H29 119.8 .
C28 C29 C30 120.37(17) .
C30 C29 H29 119.8 .
C25 C30 H30 119.9 .
C29 C30 C25 120.12(16) .
C29 C30 H30 119.9 .
C32 C31 P2 120.78(13) .
C32 C31 C36 119.04(15) .
C36 C31 P2 119.93(13) .
C31 C32 H32 119.8 .
C33 C32 C31 120.47(18) .
C33 C32 H32 119.8 .
C32 C33 H33 119.9 .
C34 C33 C32 120.25(19) .
C34 C33 H33 119.9 .
C33 C34 H34 120.1 .
C35 C34 C33 119.86(18) .
C35 C34 H34 120.1 .
C34 C35 H35 119.8 .
C34 C35 C36 120.4(2) .
C36 C35 H35 119.8 .
C31 C36 H36 120.1 .
C35 C36 C31 119.86(19) .
C35 C36 H36 120.1 .
C38 C37 P2 125.00(12) .
C42 C37 P2 116.15(12) .
C42 C37 C38 118.73(14) .
C37 C38 H38 120.0 .
C39 C38 C37 120.05(16) .
C39 C38 H38 120.0 .
C38 C39 H39 119.8 .
C38 C39 C40 120.47(17) .
C40 C39 H39 119.8 .
C39 C40 H40 120.0 .
C41 C40 C39 119.97(16) .
C41 C40 H40 120.0 .
C40 C41 H41 120.2 .
C40 C41 C42 119.63(17) .
C42 C41 H41 120.2 .
C37 C42 H42 119.4 .
C41 C42 C37 121.13(16) .
C41 C42 H42 119.4 .
C75 Cl1 C75 54.6(3) 2_777
Cl1 C75 Cl1 125.4(3) 2_777
Cl1 C75 H75A 106.0 .
Cl1 C75 H75A 106.0 2_777
Cl1 C75 H75B 106.0 2_777
Cl1 C75 H75B 106.0 .
H75A C75 H75B 106.3 .
C44 C43 B1 121.61(13) .
C48 C43 C44 115.61(14) .
C48 C43 B1 122.07(14) .
C43 C44 H44 119.0 .
C45 C44 C43 122.06(15) .
C45 C44 H44 119.0 .
C44 C45 C46 121.22(15) .
C44 C45 C49 120.89(15) .
C46 C45 C49 117.88(16) .
C45 C46 H46 121.1 .
C47 C46 C45 117.73(15) .
C47 C46 H46 121.1 .
C46 C47 C48 121.02(15) .
C46 C47 C50 119.82(16) .
C48 C47 C50 119.05(15) .
C43 C48 H48 118.8 .
C47 C48 C43 122.36(15) .
C47 C48 H48 118.8 .
F5E C49 C45 112.1(6) .
F5E C49 F3E 104.5(6) .
F1E C49 C45 115.3(4) .
F1E C49 F5E 106.7(6) .
F1E C49 F3E 106.3(5) .
F3E C49 C45 111.2(4) .
F2E C49 C45 112.9(5) .
F2E C49 F6E 105.3(6) .
F2E C49 F4E 109.8(8) .
F6E C49 C45 109.3(6) .
F4E C49 C45 113.7(6) .
F4E C49 F6E 105.3(6) .
F3D C50 C47 115.4(3) .
F3D C50 F5D 106.1(5) .
F3D C50 F1D 107.9(4) .
F5D C50 C47 111.8(4) .
F1D C50 C47 112.0(3) .
F1D C50 F5D 102.8(4) .
F6D C50 C47 114.9(5) .
F6D C50 F2D 106.0(6) .
F6D C50 F4D 109.0(6) .
F2D C50 C47 110.5(4) .
F4D C50 C47 111.9(5) .
F4D C50 F2D 103.7(6) .
C52 C51 B1 119.86(14) .
C56 C51 C52 116.23(15) .
C56 C51 B1 123.24(14) .
C51 C52 H52 119.0 .
C53 C52 C51 122.10(16) .
C53 C52 H52 119.0 .
C52 C53 C57 119.56(17) .
C54 C53 C52 120.68(17) .
C54 C53 C57 119.76(16) .
C53 C54 H54 121.0 .
C55 C54 C53 118.06(16) .
C55 C54 H54 121.0 .
C54 C55 C56 121.31(16) .
C54 C55 C58 118.28(16) .
C56 C55 C58 120.39(17) .
C51 C56 H56 119.2 .
C55 C56 C51 121.63(16) .
C55 C56 H56 119.2 .
F4B C57 C53 113.5(3) .
F4B C57 F6B 104.7(3) .
F6B C57 C53 111.9(2) .
F2B C57 C53 113.9(3) .
F2B C57 F4B 107.7(4) .
F2B C57 F6B 104.3(3) .
F3B C57 C53 107.2(6) .
F1B C57 C53 116.2(5) .
F1B C57 F3B 104.4(7) .
F1B C57 F5B 111.0(8) .
F5B C57 C53 113.3(6) .
F5B C57 F3B 103.4(8) .
C60 C59 B1 120.18(14) .
C64 C59 C60 115.91(14) .
C64 C59 B1 123.62(14) .
C59 C60 H60 118.9 .
C61 C60 C59 122.17(15) .
C61 C60 H60 118.9 .
C60 C61 C62 120.72(15) .
C60 C61 C65 121.56(16) .
C62 C61 C65 117.72(15) .
C61 C62 H62 121.0 .
C63 C62 C61 118.08(15) .
C63 C62 H62 121.0 .
C62 C63 C64 121.10(15) .
C62 C63 C66 118.59(15) .
C64 C63 C66 120.28(16) .
C59 C64 H64 119.0 .
C63 C64 C59 121.98(15) .
C63 C64 H64 119.0 .
F31 C65 F32 105.83(16) .
F31 C65 C61 112.31(16) .
F32 C65 C61 112.14(16) .
F33 C65 F31 106.95(17) .
F33 C65 F32 106.17(16) .
F33 C65 C61 112.93(15) .
F1A C66 C63 112.23(19) .
F3A C66 C63 114.2(2) .
F3A C66 F1A 106.8(3) .
F3A C66 F5A 108.1(3) .
F5A C66 C63 112.94(17) .
F5A C66 F1A 101.8(2) .
F4A C66 C63 111.5(2) .
F6A C66 C63 118.6(3) .
F6A C66 F4A 107.4(6) .
F6A C66 F2A 109.6(6) .
F2A C66 C63 110.2(3) .
F2A C66 F4A 97.4(4) .
C68 C67 B1 119.54(14) .
C72 C67 C68 116.04(14) .
C72 C67 B1 124.21(14) .
C67 C68 H68 118.9 .
C69 C68 C67 122.26(15) .
C69 C68 H68 118.9 .
C68 C69 C73 117.58(15) .
C70 C69 C68 121.00(15) .
C70 C69 C73 121.42(14) .
C69 C70 H70 121.1 .
C69 C70 C71 117.78(15) .
C71 C70 H70 121.1 .
C70 C71 C72 121.01(15) .
C70 C71 C74 120.34(15) .
C72 C71 C74 118.58(16) .
C67 C72 H72 119.1 .
C71 C72 C67 121.89(15) .
C71 C72 H72 119.1 .
F34 C73 F35 107.33(16) .
F34 C73 F36 106.30(16) .
F34 C73 C69 112.96(15) .
F35 C73 F36 105.21(16) .
F35 C73 C69 112.16(15) .
F36 C73 C69 112.35(15) .
F00D C74 C71 111.92(16) .
F00F C74 F00D 106.03(17) .
F00F C74 F008 107.32(17) .
F00F C74 C71 112.87(17) .
F008 C74 F00D 105.65(17) .
F008 C74 C71 112.55(15) .
C43 B1 C51 102.26(12) .
C43 B1 C59 113.65(13) .
C43 B1 C67 111.00(12) .
C51 B1 C59 113.23(13) .
C51 B1 C67 112.67(13) .
C59 B1 C67 104.31(12) .
F3C C58 C55 112.8(3) .
F3C C58 F5C 104.3(4) .
F5C C58 C55 113.0(3) .
F1C C58 C55 112.8(3) .
F1C C58 F3C 107.9(4) .
F1C C58 F5C 105.2(4) .
F6C C58 C55 115.5(5) .
F6C C58 F2C 105.9(7) .
F6C C58 F4C 107.1(7) .
F2C C58 C55 110.5(5) .
F4C C58 C55 113.7(6) .
F4C C58 F2C 103.1(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 P1 2.5088(5) .
Cr1 P2 2.7501(5) .
Cr1 O1 2.1811(12) .
Cr1 O2 2.1075(12) .
Cr1 C1 2.0564(16) .
Cr1 C2 2.0718(16) .
P1 N1 1.6986(13) .
P1 C19 1.8090(15) .
P1 C25 1.8257(15) .
P2 N1 1.7151(13) .
P2 C31 1.8122(16) .
P2 C37 1.8215(15) .
O1 C9 1.452(2) .
O1 C10 1.444(2) .
O2 C17 1.447(2) .
O2 C18 1.447(2) .
N1 C01H 1.515(2) .
C01H H01H 1.0000 .
C01H C01R 1.532(2) .
C01H C02J 1.519(2) .
C01R H01A 0.9800 .
C01R H01B 0.9800 .
C01R H01C 0.9800 .
C02J H02A 0.9800 .
C02J H02B 0.9800 .
C02J H02C 0.9800 .
C7 C1 1.409(2) .
C7 C6 1.398(3) .
C7 C8 1.507(3) .
C1 C3 1.401(2) .
C3 H3 0.9500 .
C3 C4 1.392(2) .
C4 H4 0.9500 .
C4 C5 1.384(3) .
C5 H5 0.9500 .
C5 C6 1.379(3) .
C6 H6 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.509(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C15 C2 1.416(2) .
C15 C14 1.397(2) .
C15 C16 1.507(3) .
C2 C11 1.402(2) .
C11 H11 0.9500 .
C11 C12 1.395(2) .
C12 H12 0.9500 .
C12 C13 1.385(3) .
C13 H13 0.9500 .
C13 C14 1.386(3) .
C14 H14 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.502(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.400(2) .
C19 C24 1.393(2) .
C20 H20 0.9500 .
C20 C21 1.386(2) .
C21 H21 0.9500 .
C21 C22 1.388(3) .
C22 H22 0.9500 .
C22 C23 1.391(3) .
C23 H23 0.9500 .
C23 C24 1.393(2) .
C24 H24 0.9500 .
C25 C26 1.399(2) .
C25 C30 1.398(2) .
C26 H26 0.9500 .
C26 C27 1.389(2) .
C27 H27 0.9500 .
C27 C28 1.384(3) .
C28 H28 0.9500 .
C28 C29 1.386(3) .
C29 H29 0.9500 .
C29 C30 1.390(2) .
C30 H30 0.9500 .
C31 C32 1.391(2) .
C31 C36 1.402(2) .
C32 H32 0.9500 .
C32 C33 1.386(2) .
C33 H33 0.9500 .
C33 C34 1.385(3) .
C34 H34 0.9500 .
C34 C35 1.382(4) .
C35 H35 0.9500 .
C35 C36 1.393(3) .
C36 H36 0.9500 .
C37 C38 1.398(2) .
C37 C42 1.393(2) .
C38 H38 0.9500 .
C38 C39 1.389(2) .
C39 H39 0.9500 .
C39 C40 1.390(3) .
C40 H40 0.9500 .
C40 C41 1.381(3) .
C41 H41 0.9500 .
C41 C42 1.391(2) .
C42 H42 0.9500 .
Cl1 C75 1.653(7) .
Cl1 C75 1.607(6) 2_777
C75 Cl1 1.607(6) 2_777
C75 H75A 0.9900 .
C75 H75B 0.9900 .
F00D C74 1.339(3) .
F00F C74 1.334(2) .
F008 C74 1.336(2) .
F31 C65 1.341(2) .
F32 C65 1.346(2) .
F33 C65 1.339(2) .
F34 C73 1.333(2) .
F35 C73 1.337(2) .
F36 C73 1.338(2) .
C43 C44 1.410(2) .
C43 C48 1.396(2) .
C43 B1 1.635(2) .
C44 H44 0.9500 .
C44 C45 1.385(2) .
C45 C46 1.391(2) .
C45 C49 1.497(2) .
C46 H46 0.9500 .
C46 C47 1.384(2) .
C47 C48 1.394(2) .
C47 C50 1.495(2) .
C48 H48 0.9500 .
C49 F5E 1.335(6) .
C49 F1E 1.312(6) .
C49 F3E 1.350(6) .
C49 F2E 1.304(8) .
C49 F6E 1.363(9) .
C49 F4E 1.306(7) .
C50 F3D 1.296(5) .
C50 F5D 1.350(5) .
C50 F1D 1.318(5) .
C50 F6D 1.265(7) .
C50 F2D 1.340(6) .
C50 F4D 1.318(7) .
C51 C52 1.404(2) .
C51 C56 1.402(2) .
C51 B1 1.637(2) .
C52 H52 0.9500 .
C52 C53 1.391(2) .
C53 C54 1.391(3) .
C53 C57 1.498(3) .
C54 H54 0.9500 .
C54 C55 1.386(3) .
C55 C56 1.391(2) .
C55 C58 1.499(3) .
C56 H56 0.9500 .
C57 F4B 1.320(4) .
C57 F6B 1.363(4) .
C57 F2B 1.304(4) .
C57 F3B 1.370(9) .
C57 F1B 1.268(8) .
C57 F5B 1.290(7) .
C59 C60 1.408(2) .
C59 C64 1.397(2) .
C59 B1 1.637(2) .
C60 H60 0.9500 .
C60 C61 1.391(2) .
C61 C62 1.391(2) .
C61 C65 1.495(2) .
C62 H62 0.9500 .
C62 C63 1.384(2) .
C63 C64 1.397(2) .
C63 C66 1.493(2) .
C64 H64 0.9500 .
C66 F1A 1.345(3) .
C66 F3A 1.273(3) .
C66 F5A 1.330(3) .
C66 F4A 1.365(5) .
C66 F6A 1.190(5) .
C66 F2A 1.359(6) .
C67 C68 1.402(2) .
C67 C72 1.397(2) .
C67 B1 1.638(2) .
C68 H68 0.9500 .
C68 C69 1.389(2) .
C69 C70 1.387(2) .
C69 C73 1.500(2) .
C70 H70 0.9500 .
C70 C71 1.392(2) .
C71 C72 1.396(2) .
C71 C74 1.500(3) .
C72 H72 0.9500 .
F3C C58 1.323(5) .
F5C C58 1.342(4) .
C58 F1C 1.309(5) .
C58 F6C 1.288(7) .
C58 F2C 1.341(7) .
C58 F4C 1.320(8) .
