#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011963.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_7011963
loop_
_publ_author_name
'Christopher J. Adams'
'Ian M. Bartlett'
'Neil G. Connelly'
'David J. Harding'
'Owen D. Hayward'
'Antonio J. Martín'
'A. Guy Orpen'
'Michael J. Quayle'
'Philip H. Rieger'
_publ_section_title
;
 Redox routes to arenechromium complexes of two-, three- and
 four-electron alkynes; structure and bonding in paramagnetic
 [Cr(CO)L(η-RCCR)(η-arene)]+
;
_journal_issue                   22
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4281
_journal_page_last               4288
_journal_paper_doi               10.1039/b206177p
_journal_year                    2002
_chemical_formula_sum            'C38 H41 Cr F6 N O3 P'
_chemical_formula_weight         756.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.917(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1760(17)
_cell_length_b                   22.284(5)
_cell_length_c                   14.739(2)
_cell_measurement_reflns_used    254
_cell_measurement_temperature    173(2)
_cell_volume                     3547.0(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0345P)²+8.3537P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                4786
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206177p.txt
_cod_data_source_block           7plus
_cod_original_cell_volume        3547.1(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011963
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.43322(5) 0.11446(3) 0.60917(4) 0.02255(16) Uani 1 1 d . . .
C1 C 0.6015(4) 0.10088(19) 0.7336(3) 0.0347(10) Uani 1 1 d . . .
C2 C 0.5623(4) 0.1616(2) 0.7335(3) 0.0391(10) Uani 1 1 d . . .
C3 C 0.4393(5) 0.17348(19) 0.7387(3) 0.0424(12) Uani 1 1 d . . .
C4 C 0.3550(4) 0.1252(2) 0.7353(3) 0.0412(11) Uani 1 1 d . . .
C5 C 0.3952(4) 0.0665(2) 0.7335(3) 0.0386(10) Uani 1 1 d . . .
C6 C 0.5208(4) 0.05486(19) 0.7358(3) 0.0401(10) Uani 1 1 d . . .
C7 C 0.7353(4) 0.0879(3) 0.7347(4) 0.0672(17) Uani 1 1 d . . .
H7A H 0.7850 0.0846 0.7998 0.101 Uiso 1 1 calc R . .
H7B H 0.7675 0.1207 0.7034 0.101 Uiso 1 1 calc R . .
H7C H 0.7398 0.0502 0.7017 0.101 Uiso 1 1 calc R . .
C8 C 0.6510(6) 0.2129(3) 0.7349(4) 0.0682(17) Uani 1 1 d . . .
H8A H 0.6931 0.2228 0.8001 0.102 Uiso 1 1 calc R . .
H8B H 0.6050 0.2480 0.7043 0.102 Uiso 1 1 calc R . .
H8C H 0.7124 0.2011 0.7013 0.102 Uiso 1 1 calc R . .
C9 C 0.3996(6) 0.2361(2) 0.7541(4) 0.0715(18) Uani 1 1 d . . .
H9A H 0.4191 0.2444 0.8216 0.107 Uiso 1 1 calc R . .
H9B H 0.3102 0.2400 0.7270 0.107 Uiso 1 1 calc R . .
H9C H 0.4435 0.2647 0.7237 0.107 Uiso 1 1 calc R . .
C10 C 0.2203(5) 0.1382(3) 0.7310(4) 0.0704(18) Uani 1 1 d . . .
H10A H 0.2098 0.1407 0.7948 0.106 Uiso 1 1 calc R . .
H10B H 0.1682 0.1058 0.6969 0.106 Uiso 1 1 calc R . .
H10C H 0.1960 0.1763 0.6984 0.106 Uiso 1 1 calc R . .
C11 C 0.3103(5) 0.0135(3) 0.7373(4) 0.0664(16) Uani 1 1 d . . .
H11A H 0.3150 0.0036 0.8029 0.100 Uiso 1 1 calc R . .
H11B H 0.3363 -0.0213 0.7064 0.100 Uiso 1 1 calc R . .
H11C H 0.2248 0.0241 0.7049 0.100 Uiso 1 1 calc R . .
C12 C 0.5680(6) -0.0098(2) 0.7402(4) 0.0739(18) Uani 1 1 d . . .
H12A H 0.6000 -0.0219 0.8060 0.111 Uiso 1 1 calc R . .
H12B H 0.6343 -0.0126 0.7080 0.111 Uiso 1 1 calc R . .
H12C H 0.4998 -0.0365 0.7095 0.111 Uiso 1 1 calc R . .
C13 C 0.3138(3) 0.17545(16) 0.5316(2) 0.0250(8) Uani 1 1 d . . .
C14 C 0.2695(3) 0.12406(16) 0.5032(2) 0.0250(8) Uani 1 1 d . . .
C15 C 0.4029(3) 0.04112(18) 0.5503(3) 0.0290(9) Uani 1 1 d . . .
O1 O 0.3782(3) -0.00588(12) 0.5186(2) 0.0397(7) Uani 1 1 d . . .
C16 C 0.5447(3) 0.13712(16) 0.5316(3) 0.0259(8) Uani 1 1 d . . .
N1 N 0.6051(3) 0.14989(14) 0.4816(2) 0.0309(7) Uani 1 1 d . . .
C21 C 0.2907(3) 0.23939(17) 0.5177(2) 0.0254(8) Uani 1 1 d . . .
C22 C 0.1703(3) 0.26146(17) 0.5052(2) 0.0276(8) Uani 1 1 d . . .
H22A H 0.1052 0.2346 0.5076 0.033 Uiso 1 1 calc R . .
C23 C 0.1449(4) 0.32215(17) 0.4894(3) 0.0292(9) Uani 1 1 d . . .
H23A H 0.0631 0.3367 0.4822 0.035 Uiso 1 1 calc R . .
C24 C 0.2388(4) 0.36119(17) 0.4841(3) 0.0288(8) Uani 1 1 d . . .
C25 C 0.3588(4) 0.33959(17) 0.4945(3) 0.0304(9) Uani 1 1 d . . .
H25A H 0.4230 0.3663 0.4892 0.037 Uiso 1 1 calc R . .
C26 C 0.3844(3) 0.27957(17) 0.5124(3) 0.0285(8) Uani 1 1 d . . .
H26A H 0.4667 0.2654 0.5212 0.034 Uiso 1 1 calc R . .
O2 O 0.2233(3) 0.42159(12) 0.4690(2) 0.0399(7) Uani 1 1 d . . .
C33 C 0.1131(4) 0.4481(2) 0.4827(3) 0.0438(11) Uani 1 1 d . . .
H33A H 0.1133 0.4912 0.4697 0.066 Uiso 1 1 calc R . .
H33B H 0.1096 0.4418 0.5478 0.066 Uiso 1 1 calc R . .
H33C H 0.0408 0.4294 0.4400 0.066 Uiso 1 1 calc R . .
C27 C 0.1838(3) 0.09198(16) 0.4276(3) 0.0252(8) Uani 1 1 d . . .
C28 C 0.1655(3) 0.11178(17) 0.3355(3) 0.0266(8) Uani 1 1 d . . .
H28A H 0.2027 0.1484 0.3243 0.032 Uiso 1 1 calc R . .
C29 C 0.0951(3) 0.08011(18) 0.2597(3) 0.0293(9) Uani 1 1 d . . .
H29A H 0.0852 0.0944 0.1974 0.035 Uiso 1 1 calc R . .
C30 C 0.0388(3) 0.02690(18) 0.2762(3) 0.0298(9) Uani 1 1 d . . .
C31 C 0.0504(4) 0.00787(17) 0.3676(3) 0.0311(9) Uani 1 1 d . . .
H31A H 0.0078 -0.0271 0.3789 0.037 Uiso 1 1 calc R . .
C32 C 0.1229(3) 0.03915(17) 0.4420(3) 0.0297(9) Uani 1 1 d . . .
H32A H 0.1320 0.0248 0.5041 0.036 Uiso 1 1 calc R . .
O3 O -0.0280(3) -0.00983(13) 0.20821(19) 0.0400(7) Uani 1 1 d . . .
C34 C -0.0350(5) 0.0050(2) 0.1131(3) 0.0603(15) Uani 1 1 d . . .
H34A H -0.0857 -0.0249 0.0716 0.091 Uiso 1 1 calc R . .
H34B H 0.0485 0.0053 0.1033 0.091 Uiso 1 1 calc R . .
H34C H -0.0726 0.0447 0.0988 0.091 Uiso 1 1 calc R . .
C35 C 0.6608(4) 0.15161(17) 0.4060(3) 0.0291(9) Uani 1 1 d . . .
C36 C 0.7864(4) 0.14043(17) 0.4234(3) 0.0345(9) Uani 1 1 d . . .
C37 C 0.8340(4) 0.13467(18) 0.3453(3) 0.0388(10) Uani 1 1 d . . .
H37A H 0.9194 0.1259 0.3538 0.047 Uiso 1 1 calc R . .
C38 C 0.7586(4) 0.14153(19) 0.2556(3) 0.0384(10) Uani 1 1 d . . .
H38A H 0.7917 0.1356 0.2030 0.046 Uiso 1 1 calc R . .
C39 C 0.6361(4) 0.1569(2) 0.2418(3) 0.0404(10) Uani 1 1 d . . .
H39A H 0.5864 0.1636 0.1798 0.049 Uiso 1 1 calc R . .
C40 C 0.5845(4) 0.1628(2) 0.3173(3) 0.0380(10) Uani 1 1 d . . .
C41 C 0.8663(4) 0.1359(2) 0.5215(3) 0.0543(13) Uani 1 1 d . . .
H41A H 0.8153 0.1413 0.5660 0.082 Uiso 1 1 calc R . .
H41B H 0.9301 0.1671 0.5319 0.082 Uiso 1 1 calc R . .
H41C H 0.9058 0.0963 0.5309 0.082 Uiso 1 1 calc R . .
C42 C 0.4503(4) 0.1797(3) 0.3040(3) 0.0625(16) Uani 1 1 d . . .
H42A H 0.4115 0.1859 0.2371 0.094 Uiso 1 1 calc R . .
H42B H 0.4450 0.2169 0.3384 0.094 Uiso 1 1 calc R . .
H42C H 0.4072 0.1475 0.3279 0.094 Uiso 1 1 calc R . .
P1 P 0.26176(11) 0.15311(6) 0.01780(8) 0.0463(3) Uani 1 1 d D . .
F1 F 0.1385(6) 0.1667(5) -0.0601(5) 0.086(4) Uani 0.548(11) 1 d PD A 1
F2 F 0.2336(14) 0.2005(5) 0.0819(8) 0.111(5) Uani 0.548(11) 1 d PD A 1
F3 F 0.2833(9) 0.1013(3) -0.0544(6) 0.069(3) Uani 0.548(11) 1 d PD A 1
F4 F 0.3845(9) 0.1300(6) 0.0864(8) 0.077(3) Uani 0.548(11) 1 d PD A 1
F5 F 0.3342(7) 0.1953(3) -0.0322(8) 0.086(3) Uani 0.548(11) 1 d PD A 1
F6 F 0.1878(9) 0.1034(5) 0.0586(5) 0.118(4) Uani 0.548(11) 1 d PD A 1
F1' F 0.1836(12) 0.2019(6) -0.0465(8) 0.124(5) Uani 0.452(11) 1 d PD A 2
F2' F 0.2071(13) 0.1762(7) 0.1024(9) 0.086(4) Uani 0.452(11) 1 d PD A 2
F3' F 0.3301(10) 0.1316(10) -0.0530(8) 0.163(11) Uani 0.452(11) 1 d PD A 2
F4' F 0.3444(14) 0.1124(6) 0.0957(12) 0.095(5) Uani 0.452(11) 1 d PD A 2
F5' F 0.3681(8) 0.2034(4) 0.0556(10) 0.100(4) Uani 0.452(11) 1 d PD A 2
F6' F 0.1607(10) 0.1084(5) -0.0074(13) 0.174(9) Uani 0.452(11) 1 d PD A 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'
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'
F F 0.0171 0.0103 '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'
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
C15 Cr1 C16 91.24(16) . . ?
C15 Cr1 C13 108.26(16) . . ?
C16 Cr1 C13 85.61(15) . . ?
C15 Cr1 C14 73.68(15) . . ?
C16 Cr1 C14 95.94(14) . . ?
C13 Cr1 C14 35.96(14) . . ?
C15 Cr1 C5 84.93(16) . . ?
C16 Cr1 C5 151.26(16) . . ?
C13 Cr1 C5 122.64(16) . . ?
C14 Cr1 C5 110.13(15) . . ?
C15 Cr1 C4 114.70(18) . . ?
C16 Cr1 C4 152.86(17) . . ?
C13 Cr1 C4 93.15(15) . . ?
C14 Cr1 C4 98.86(14) . . ?
C5 Cr1 C4 35.73(17) . . ?
C15 Cr1 C2 142.30(17) . . ?
C16 Cr1 C2 89.11(15) . . ?
C13 Cr1 C2 109.36(16) . . ?
C14 Cr1 C2 143.71(16) . . ?
C5 Cr1 C2 77.15(15) . . ?
C4 Cr1 C2 65.70(16) . . ?
C15 Cr1 C1 105.93(16) . . ?
C16 Cr1 C1 89.26(15) . . ?
C13 Cr1 C1 145.51(15) . . ?
C14 Cr1 C1 174.79(15) . . ?
C5 Cr1 C1 64.72(15) . . ?
C4 Cr1 C1 76.51(15) . . ?
C2 Cr1 C1 36.37(16) . . ?
C15 Cr1 C6 81.81(16) . . ?
C16 Cr1 C6 114.92(16) . . ?
C13 Cr1 C6 157.43(15) . . ?
C14 Cr1 C6 140.87(16) . . ?
C5 Cr1 C6 36.34(16) . . ?
C4 Cr1 C6 64.33(16) . . ?
C2 Cr1 C6 64.12(15) . . ?
C1 Cr1 C6 34.86(15) . . ?
C15 Cr1 C3 149.27(17) . . ?
C16 Cr1 C3 116.63(17) . . ?
C13 Cr1 C3 87.70(14) . . ?
C14 Cr1 C3 113.23(15) . . ?
C5 Cr1 C3 64.45(16) . . ?
C4 Cr1 C3 36.29(17) . . ?
C2 Cr1 C3 36.11(17) . . ?
C1 Cr1 C3 64.39(15) . . ?
C6 Cr1 C3 74.98(14) . . ?
C6 C1 C2 120.5(4) . . ?
C6 C1 C7 120.6(4) . . ?
C2 C1 C7 118.9(4) . . ?
C6 C1 Cr1 73.0(2) . . ?
C2 C1 Cr1 71.5(2) . . ?
C7 C1 Cr1 129.7(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C8 120.0(5) . . ?
C1 C2 C8 121.3(5) . . ?
C3 C2 Cr1 73.0(2) . . ?
C1 C2 Cr1 72.1(2) . . ?
C8 C2 Cr1 129.7(3) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 C9 120.6(5) . . ?
C4 C3 C9 119.3(5) . . ?
C2 C3 Cr1 70.9(2) . . ?
C4 C3 Cr1 70.2(2) . . ?
C9 C3 Cr1 135.2(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 C10 120.1(5) . . ?
C3 C4 C10 119.9(5) . . ?
C5 C4 Cr1 71.9(2) . . ?
C3 C4 Cr1 73.5(2) . . ?
C10 C4 Cr1 125.1(3) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C11 121.5(4) . . ?
C6 C5 C11 118.6(4) . . ?
C4 C5 Cr1 72.4(2) . . ?
C6 C5 Cr1 73.4(2) . . ?
C11 C5 Cr1 130.2(3) . . ?
C1 C6 C5 121.0(4) . . ?
C1 C6 C12 118.9(5) . . ?
C5 C6 C12 120.1(5) . . ?
C1 C6 Cr1 72.1(2) . . ?
C5 C6 Cr1 70.3(2) . . ?
C12 C6 Cr1 130.5(3) . . ?
C14 C13 C21 142.6(4) . . ?
C14 C13 Cr1 74.2(2) . . ?
C21 C13 Cr1 143.1(3) . . ?
C13 C14 C27 144.6(4) . . ?
C13 C14 Cr1 69.8(2) . . ?
C27 C14 Cr1 143.0(3) . . ?
O1 C15 Cr1 174.4(3) . . ?
N1 C16 Cr1 176.3(3) . . ?
C16 N1 C35 163.7(4) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C13 121.9(3) . . ?
C22 C21 C13 119.5(3) . . ?
C23 C22 C21 120.8(4) . . ?
C24 C23 C22 119.8(4) . . ?
O2 C24 C23 124.3(4) . . ?
O2 C24 C25 115.8(4) . . ?
C23 C24 C25 120.0(4) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 C21 120.8(4) . . ?
C24 O2 C33 117.5(3) . . ?
C28 C27 C32 117.3(3) . . ?
C28 C27 C14 119.6(3) . . ?
C32 C27 C14 123.0(3) . . ?
C29 C28 C27 122.4(3) . . ?
C28 C29 C30 118.8(3) . . ?
O3 C30 C31 115.4(3) . . ?
O3 C30 C29 124.8(3) . . ?
C31 C30 C29 119.8(3) . . ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C27 121.0(3) . . ?
C30 O3 C34 117.9(3) . . ?
C36 C35 C40 123.8(4) . . ?
C36 C35 N1 118.8(4) . . ?
C40 C35 N1 117.4(3) . . ?
C35 C36 C37 116.6(4) . . ?
C35 C36 C41 121.1(4) . . ?
C37 C36 C41 122.2(4) . . ?
C38 C37 C36 120.8(4) . . ?
C39 C38 C37 120.6(4) . . ?
C38 C39 C40 120.6(4) . . ?
C39 C40 C35 117.2(4) . . ?
C39 C40 C42 121.6(4) . . ?
C35 C40 C42 121.1(4) . . ?
F6' P1 F2 111.1(7) . . ?
F6' P1 F3' 95.8(6) . . ?
F2 P1 F3' 151.2(8) . . ?
F6' P1 F5 138.6(7) . . ?
F2 P1 F5 95.2(5) . . ?
F3' P1 F5 56.5(7) . . ?
F6' P1 F1' 92.6(6) . . ?
F2 P1 F1' 73.5(7) . . ?
F3' P1 F1' 96.0(9) . . ?
F5 P1 F1' 64.2(6) . . ?
F6' P1 F4' 93.6(6) . . ?
F2 P1 F4' 97.2(10) . . ?
F3' P1 F4' 90.9(11) . . ?
F5 P1 F4' 114.9(6) . . ?
F1' P1 F4' 170.3(9) . . ?
F6' P1 F4 115.2(7) . . ?
F2 P1 F4 96.7(8) . . ?
F3' P1 F4 80.1(7) . . ?
F5 P1 F4 91.7(4) . . ?
F1' P1 F4 152.2(6) . . ?
F4' P1 F4 23.5(6) . . ?
F6' P1 F1 58.6(6) . . ?
F2 P1 F1 92.1(7) . . ?
F3' P1 F1 93.4(5) . . ?
F5 P1 F1 90.2(4) . . ?
F1' P1 F1 34.4(5) . . ?
F4' P1 F1 152.1(6) . . ?
F4 P1 F1 170.8(7) . . ?
F6' P1 F6 35.7(7) . . ?
F2 P1 F6 92.2(5) . . ?
F3' P1 F6 116.2(9) . . ?
F5 P1 F6 172.4(5) . . ?
F1' P1 F6 116.9(6) . . ?
F4' P1 F6 65.5(6) . . ?
F4 P1 F6 88.9(5) . . ?
F1 P1 F6 88.1(4) . . ?
F6' P1 F2' 89.5(6) . . ?
F2 P1 F2' 26.5(6) . . ?
F3' P1 F2' 172.5(7) . . ?
F5 P1 F2' 121.7(5) . . ?
F1' P1 F2' 89.0(8) . . ?
F4' P1 F2' 83.5(10) . . ?
F4 P1 F2' 92.8(8) . . ?
F1 P1 F2' 93.9(6) . . ?
F6 P1 F2' 65.8(6) . . ?
F6' P1 F5' 173.9(6) . . ?
F2 P1 F5' 63.4(6) . . ?
F3' P1 F5' 90.0(6) . . ?
F5 P1 F5' 46.9(4) . . ?
F1' P1 F5' 88.5(5) . . ?
F4' P1 F5' 84.7(5) . . ?
F4 P1 F5' 64.2(6) . . ?
F1 P1 F5' 122.8(5) . . ?
F6 P1 F5' 139.2(5) . . ?
F2' P1 F5' 84.5(5) . . ?
F6' P1 F3 65.9(6) . . ?
F2 P1 F3 176.5(7) . . ?
F3' P1 F3 31.1(7) . . ?
F5 P1 F3 86.4(4) . . ?
F1' P1 F3 104.6(7) . . ?
F4' P1 F3 84.8(8) . . ?
F4 P1 F3 86.3(7) . . ?
F1 P1 F3 84.8(5) . . ?
F6 P1 F3 86.1(4) . . ?
F2' P1 F3 151.9(5) . . ?
F5' P1 F3 119.6(5) . . ?
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 C15 1.840(4) . ?
Cr1 C16 1.962(4) . ?
Cr1 C13 2.037(4) . ?
Cr1 C14 2.088(4) . ?
Cr1 C5 2.255(4) . ?
Cr1 C4 2.262(4) . ?
Cr1 C2 2.276(4) . ?
Cr1 C1 2.284(4) . ?
Cr1 C6 2.295(4) . ?
Cr1 C3 2.305(4) . ?
C1 C6 1.371(6) . ?
C1 C2 1.423(6) . ?
C1 C7 1.520(6) . ?
C2 C3 1.420(7) . ?
C2 C8 1.509(6) . ?
C3 C4 1.423(7) . ?
C3 C9 1.499(6) . ?
C4 C5 1.386(6) . ?
C4 C10 1.517(6) . ?
C5 C6 1.419(6) . ?
C5 C11 1.525(6) . ?
C6 C12 1.531(6) . ?
C13 C14 1.275(5) . ?
C13 C21 1.453(5) . ?
C14 C27 1.457(5) . ?
C15 O1 1.151(5) . ?
C16 N1 1.156(5) . ?
N1 C35 1.410(5) . ?
C21 C26 1.395(5) . ?
C21 C22 1.399(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.381(5) . ?
C24 O2 1.368(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.379(5) . ?
O2 C33 1.426(5) . ?
C27 C28 1.392(5) . ?
C27 C32 1.403(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.393(5) . ?
C30 O3 1.359(4) . ?
C30 C31 1.386(5) . ?
C31 C32 1.374(5) . ?
O3 C34 1.423(5) . ?
C35 C36 1.383(6) . ?
C35 C40 1.387(6) . ?
C36 C37 1.393(6) . ?
C36 C41 1.494(6) . ?
C37 C38 1.381(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.386(6) . ?
C40 C42 1.510(6) . ?
P1 F6' 1.479(9) . ?
P1 F2 1.503(8) . ?
P1 F3' 1.521(9) . ?
P1 F5 1.546(6) . ?
P1 F1' 1.554(9) . ?
P1 F4' 1.565(11) . ?
P1 F4 1.567(9) . ?
P1 F1 1.579(6) . ?
P1 F6 1.589(7) . ?
P1 F2' 1.608(10) . ?
P1 F5' 1.624(8) . ?
P1 F3 1.631(8) . ?
