#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/63/4086322.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_4086322
loop_
_publ_author_name
'Yousif, Maryam'
'Tjapkes, Daniel J.'
'Lord, Richard L.'
'Groysman, Stanislav'
_publ_section_title
;
 Catalytic Formation of Asymmetric Carbodiimides at Mononuclear
 Chromium(II/IV) Bis(alkoxide) Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5119
_journal_paper_doi               10.1021/acs.organomet.5b00703
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C44 H54 Cr F6 N2 O2'
_chemical_formula_weight         808.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.899(4)
_cell_angle_beta                 91.980(4)
_cell_angle_gamma                100.716(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4734(6)
_cell_length_b                   11.3509(9)
_cell_length_c                   22.1665(18)
_cell_measurement_temperature    100(2)
_cell_volume                     2058.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55703
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.495
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1287
_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)+(0.0001P)²+55.7648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3324
_reflns_number_gt                6950
_reflns_number_total             7553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00703_si_001.cif
_cod_data_source_block           sg590_0m_compound_6
_cod_depositor_comments
'Adding full bibliography for 4086317--4086323.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086322
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9113(8) 0.6131(6) 0.7600(3) 0.0158(14) Uani 1 1 d U . .
Cr1 Cr 0.78221(14) 0.66643(11) 0.71984(5) 0.0076(3) Uani 1 1 d U . .
O2 O 0.6259(6) 0.5496(5) 0.6796(2) 0.0096(10) Uani 1 1 d U . .
N2 N 0.6948(8) 0.7566(6) 0.7700(3) 0.0163(14) Uani 1 1 d U . .
C22 C 1.1107(10) 0.8529(7) 0.6211(4) 0.0159(16) Uani 1 1 d U . .
C26 C 0.8016(9) 0.8929(7) 0.6136(4) 0.0131(15) Uani 1 1 d U . .
C28 C 0.6805(10) 0.9437(8) 0.6557(4) 0.0165(16) Uani 1 1 d U . .
H28A H 0.7293 1.0259 0.6773 0.025 Uiso 1 1 calc R . .
H28B H 0.6511 0.8905 0.6857 0.025 Uiso 1 1 calc R . .
H28C H 0.5839 0.9470 0.6310 0.025 Uiso 1 1 calc R . .
C16 C 0.9966(9) 0.9691(7) 0.7125(4) 0.0116(14) Uani 1 1 d U . .
C37 C 0.3836(9) 0.4204(7) 0.6335(4) 0.0111(14) Uani 1 1 d U . .
C39 C 0.2957(9) 0.4973(8) 0.6796(4) 0.0167(16) Uani 1 1 d U . .
H39A H 0.1959 0.5081 0.6595 0.025 Uiso 1 1 calc R . .
H39B H 0.3649 0.5772 0.6944 0.025 Uiso 1 1 calc R . .
H39C H 0.2702 0.4558 0.7143 0.025 Uiso 1 1 calc R . .
C35 C 0.5135(10) 0.3979(9) 0.8331(4) 0.0236(18) Uani 1 1 d U . .
H35 H 0.5138 0.4518 0.8710 0.028 Uiso 1 1 calc R . .
C2 C 0.9506(11) 0.4979(9) 0.8389(4) 0.0254(19) Uani 1 1 d U . .
H2 H 0.8509 0.4438 0.8261 0.031 Uiso 1 1 calc R . .
C3 C 1.0449(13) 0.4857(11) 0.8897(5) 0.038(2) Uani 1 1 d U . .
H3 H 1.0066 0.4242 0.9127 0.045 Uiso 1 1 calc R . .
C4 C 1.1899(12) 0.5602(12) 0.9065(4) 0.036(2) Uani 1 1 d U B .
C5 C 1.2519(11) 0.6517(9) 0.8742(4) 0.0261(19) Uani 1 1 d U . .
H5 H 1.3547 0.7022 0.8858 0.031 Uiso 1 1 calc R . .
C6 C 1.1582(10) 0.6664(8) 0.8247(4) 0.0174(16) Uani 1 1 d U . .
H6 H 1.1976 0.7282 0.8020 0.021 Uiso 1 1 calc R . .
C1 C 1.0083(10) 0.5930(8) 0.8073(4) 0.0181(16) Uani 1 1 d U . .
O1 O 0.8946(6) 0.7537(5) 0.6713(2) 0.0114(11) Uani 1 1 d U . .
C15 C 0.9496(9) 0.8698(7) 0.6540(4) 0.0126(14) Uani 1 1 d U . .
C24 C 1.0803(11) 0.7553(8) 0.5616(4) 0.0233(19) Uani 1 1 d U . .
H24A H 1.0166 0.7826 0.5309 0.035 Uiso 1 1 calc R . .
H24B H 1.0214 0.6783 0.5707 0.035 Uiso 1 1 calc R . .
H24C H 1.1836 0.7433 0.5456 0.035 Uiso 1 1 calc R . .
C23 C 1.2229(10) 0.8050(8) 0.6653(4) 0.0220(18) Uani 1 1 d U . .
H23A H 1.3259 0.8006 0.6472 0.033 Uiso 1 1 calc R . .
H23B H 1.1708 0.7237 0.6715 0.033 Uiso 1 1 calc R . .
H23C H 1.2417 0.8609 0.7050 0.033 Uiso 1 1 calc R . .
C25 C 1.2094(10) 0.9708(7) 0.6064(4) 0.0193(17) Uani 1 1 d U . .
H25A H 1.3057 0.9531 0.5863 0.029 Uiso 1 1 calc R . .
H25B H 1.2414 1.0299 0.6446 0.029 Uiso 1 1 calc R . .
H25C H 1.1441 1.0047 0.5790 0.029 Uiso 1 1 calc R . .
C29 C 0.8448(10) 0.9792(8) 0.5675(4) 0.0196(17) Uani 1 1 d U . .
H29A H 0.7458 0.9910 0.5472 0.029 Uiso 1 1 calc R . .
H29B H 0.9107 0.9433 0.5366 0.029 Uiso 1 1 calc R . .
H29C H 0.9053 1.0580 0.5892 0.029 Uiso 1 1 calc R . .
C27 C 0.7055(10) 0.7724(8) 0.5752(4) 0.0198(17) Uani 1 1 d U . .
H27A H 0.6598 0.7180 0.6027 0.030 Uiso 1 1 calc R . .
H27B H 0.7775 0.7329 0.5484 0.030 Uiso 1 1 calc R . .
H27C H 0.6184 0.7901 0.5500 0.030 Uiso 1 1 calc R . .
C21 C 1.0111(10) 1.0931(7) 0.7110(4) 0.0147(15) Uani 1 1 d U . .
H21 H 0.9912 1.1180 0.6732 0.018 Uiso 1 1 calc R . .
C20 C 1.0545(10) 1.1814(7) 0.7644(4) 0.0194(17) Uani 1 1 d U . .
H20 H 1.0648 1.2654 0.7623 0.023 Uiso 1 1 calc R . .
C19 C 1.0823(12) 1.1472(8) 0.8197(4) 0.0260(19) Uani 1 1 d U . .
H19 H 1.1079 1.2069 0.8562 0.031 Uiso 1 1 calc R . .
C18 C 1.0726(11) 1.0245(8) 0.8219(4) 0.0261(19) Uani 1 1 d U . .
H18 H 1.0935 1.0002 0.8598 0.031 Uiso 1 1 calc R . .
C17 C 1.0325(10) 0.9368(7) 0.7687(4) 0.0184(16) Uani 1 1 d U . .
H17 H 1.0294 0.8535 0.7707 0.022 Uiso 1 1 calc R . .
C8 C 0.6983(10) 0.8224(8) 0.8287(4) 0.0210(17) Uani 1 1 d U A .
C14 C 0.6728(14) 0.9389(9) 0.8362(5) 0.037(2) Uani 1 1 d U . .
H14 H 0.6496 0.9723 0.8012 0.044 Uiso 1 1 calc R . .
C11 C 0.7166(14) 0.9607(13) 0.9445(5) 0.049(3) Uani 1 1 d DU . .
C10 C 0.7369(13) 0.8414(13) 0.9383(5) 0.046(3) Uani 1 1 d U A .
H10 H 0.7548 0.8074 0.9736 0.055 Uiso 1 1 calc R . .
C9 C 0.7311(12) 0.7722(10) 0.8807(4) 0.032(2) Uani 1 1 d U . .
H9 H 0.7491 0.6911 0.8759 0.039 Uiso 1 1 calc R A .
C43 C 0.7697(10) 0.4530(7) 0.5827(4) 0.0163(16) Uani 1 1 d U . .
H43A H 0.8456 0.4147 0.5575 0.024 Uiso 1 1 calc R . .
H43B H 0.8283 0.5265 0.6100 0.024 Uiso 1 1 calc R . .
H43C H 0.6894 0.4750 0.5561 0.024 Uiso 1 1 calc R . .
C41 C 0.6845(9) 0.3628(7) 0.6215(4) 0.0120(15) Uani 1 1 d U . .
C42 C 0.8203(10) 0.3349(7) 0.6621(4) 0.0172(16) Uani 1 1 d U . .
H42A H 0.7737 0.2762 0.6875 0.026 Uiso 1 1 calc R . .
H42B H 0.8757 0.4104 0.6887 0.026 Uiso 1 1 calc R . .
H42C H 0.8973 0.3004 0.6359 0.026 Uiso 1 1 calc R . .
C44 C 0.6108(11) 0.2449(7) 0.5758(4) 0.0192(17) Uani 1 1 d U . .
H44A H 0.6970 0.2113 0.5548 0.029 Uiso 1 1 calc R . .
H44B H 0.5368 0.2635 0.5454 0.029 Uiso 1 1 calc R . .
H44C H 0.5519 0.1851 0.5980 0.029 Uiso 1 1 calc R . .
C38 C 0.2742(10) 0.2932(7) 0.6190(4) 0.0189(17) Uani 1 1 d U . .
H38A H 0.2649 0.2580 0.6565 0.028 Uiso 1 1 calc R . .
H38B H 0.3209 0.2402 0.5878 0.028 Uiso 1 1 calc R . .
H38C H 0.1673 0.3003 0.6036 0.028 Uiso 1 1 calc R . .
C40 C 0.3918(10) 0.4754(7) 0.5743(4) 0.0175(17) Uani 1 1 d U . .
H40A H 0.2838 0.4847 0.5612 0.026 Uiso 1 1 calc R . .
H40B H 0.4326 0.4212 0.5419 0.026 Uiso 1 1 calc R . .
H40C H 0.4640 0.5554 0.5824 0.026 Uiso 1 1 calc R . .
C33 C 0.4856(11) 0.1968(9) 0.7771(5) 0.0271(19) Uani 1 1 d U . .
H33 H 0.4684 0.1112 0.7756 0.032 Uiso 1 1 calc R . .
C34 C 0.4896(11) 0.2753(10) 0.8328(5) 0.030(2) Uani 1 1 d U . .
H34 H 0.4760 0.2445 0.8699 0.036 Uiso 1 1 calc R . .
C30 C 0.5608(9) 0.4238(6) 0.6637(3) 0.0081(13) Uani 1 1 d U . .
C31 C 0.5362(9) 0.3697(7) 0.7227(4) 0.0124(14) Uani 1 1 d U . .
C32 C 0.5072(10) 0.2447(8) 0.7226(4) 0.0184(16) Uani 1 1 d U . .
H32 H 0.5018 0.1900 0.6846 0.022 Uiso 1 1 calc R . .
C36 C 0.5372(9) 0.4461(8) 0.7801(4) 0.0168(16) Uani 1 1 d U . .
H36 H 0.5544 0.5319 0.7824 0.020 Uiso 1 1 calc R . .
C13 C 0.6803(15) 1.0099(12) 0.8945(5) 0.050(3) Uani 1 1 d U A .
H13 H 0.6607 1.0906 0.8996 0.060 Uiso 1 1 calc R . .
C12 C 0.723(3) 1.029(2) 1.0107(9) 0.064(4) Uani 0.78(2) 1 d PU A 1
F4 F 0.6859(14) 0.9609(15) 1.0526(4) 0.074(4) Uani 0.78(2) 1 d PU A 1
F6 F 0.8813(16) 1.0908(18) 1.0262(7) 0.090(6) Uani 0.78(2) 1 d PU A 1
F5 F 0.632(2) 1.1147(19) 1.0155(8) 0.073(5) Uani 0.78(2) 1 d PU A 1
C72 C 0.758(10) 1.074(5) 0.998(3) 0.063(8) Uani 0.22(2) 1 d PDU A 2
F56 F 0.901(5) 1.163(5) 0.991(2) 0.088(14) Uani 0.22(2) 1 d PU A 2
F55 F 0.671(7) 1.155(6) 0.999(3) 0.068(13) Uani 0.22(2) 1 d PU A 2
F57 F 0.791(8) 1.057(6) 1.042(2) 0.086(12) Uani 0.22(2) 1 d PU A 2
C73 C 1.2769(15) 0.5496(16) 0.9650(5) 0.056(3) Uani 1 1 d U . .
F1 F 1.230(2) 0.621(3) 1.0158(7) 0.081(7) Uani 0.78(5) 1 d PU B 3
F3 F 1.4370(19) 0.5959(16) 0.9657(7) 0.040(3) Uani 0.78(5) 1 d PU B 3
F2 F 1.274(2) 0.441(3) 0.9719(12) 0.083(6) Uani 0.78(5) 1 d PU B 3
F58 F 1.210(7) 0.551(7) 1.010(2) 0.052(10) Uani 0.22(5) 1 d PU B 4
F59 F 1.428(8) 0.633(9) 0.980(4) 0.071(16) Uani 0.22(5) 1 d PU B 4
F60 F 1.279(7) 0.402(4) 0.954(2) 0.039(11) Uiso 0.22(5) 1 d PU B 4
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'
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'
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'
H H 0.0000 0.0000 '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
C1 N1 Cr1 163.3(6) . .
N1 Cr1 N2 106.7(3) . .
N1 Cr1 O1 107.2(3) . .
N2 Cr1 O1 109.8(3) . .
N1 Cr1 O2 112.8(3) . .
N2 Cr1 O2 106.8(3) . .
O1 Cr1 O2 113.4(2) . .
C30 O2 Cr1 147.6(5) . .
C8 N2 Cr1 147.8(6) . .
C25 C22 C24 108.6(7) . .
C25 C22 C23 106.3(7) . .
C24 C22 C23 105.5(7) . .
C25 C22 C15 114.3(6) . .
C24 C22 C15 113.0(7) . .
C23 C22 C15 108.5(6) . .
C28 C26 C29 107.8(7) . .
C28 C26 C27 105.2(7) . .
C29 C26 C27 105.5(7) . .
C28 C26 C15 110.1(6) . .
C29 C26 C15 116.1(6) . .
C27 C26 C15 111.6(6) . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C21 C16 C17 117.5(7) . .
C21 C16 C15 122.0(7) . .
C17 C16 C15 120.4(7) . .
C39 C37 C38 105.3(6) . .
C39 C37 C40 107.6(6) . .
C38 C37 C40 108.4(6) . .
C39 C37 C30 108.5(6) . .
C38 C37 C30 115.0(6) . .
C40 C37 C30 111.7(6) . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C34 C35 C36 122.2(9) . .
C34 C35 H35 118.9 . .
C36 C35 H35 118.9 . .
C3 C2 C1 117.9(9) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C4 C3 C2 121.0(9) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 121.8(9) . .
C3 C4 C73 117.9(10) . .
C5 C4 C73 120.0(11) . .
C6 C5 C4 117.7(9) . .
C6 C5 H5 121.2 . .
C4 C5 H5 121.2 . .
C5 C6 C1 121.6(8) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
C6 C1 N1 121.1(8) . .
C6 C1 C2 119.9(8) . .
N1 C1 C2 118.9(8) . .
C15 O1 Cr1 149.2(5) . .
O1 C15 C16 109.5(6) . .
O1 C15 C22 103.3(6) . .
C16 C15 C22 107.8(6) . .
O1 C15 C26 105.3(6) . .
C16 C15 C26 112.1(6) . .
C22 C15 C26 118.1(6) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C16 C21 C20 121.2(8) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C19 C20 C21 120.3(8) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C19 C18 119.3(8) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C18 C17 120.4(8) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C17 C16 121.2(8) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C14 C8 N2 119.1(9) . .
C14 C8 C9 119.6(9) . .
N2 C8 C9 121.3(8) . .
C8 C14 C13 121.0(11) . .
C8 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C13 C11 C10 121.5(10) . .
C13 C11 C12 122.9(15) . .
C10 C11 C12 115.4(15) . .
C13 C11 C72 103(4) . .
C10 C11 C72 134(3) . .
C12 C11 C72 24(3) . .
C9 C10 C11 119.5(11) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C9 C8 119.7(10) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
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 . .
C43 C41 C44 106.2(6) . .
C43 C41 C42 105.5(7) . .
C44 C41 C42 108.2(6) . .
C43 C41 C30 110.4(6) . .
C44 C41 C30 115.9(6) . .
C42 C41 C30 110.1(6) . .
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 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C34 C33 C32 119.7(9) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C35 C34 C33 118.6(8) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
O2 C30 C31 109.3(6) . .
O2 C30 C41 107.3(6) . .
C31 C30 C41 111.9(6) . .
O2 C30 C37 103.2(5) . .
C31 C30 C37 106.6(6) . .
C41 C30 C37 118.0(6) . .
C32 C31 C36 116.4(8) . .
C32 C31 C30 122.8(7) . .
C36 C31 C30 120.7(7) . .
C31 C32 C33 122.0(9) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C35 C36 C31 121.0(8) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
C11 C13 C14 118.6(11) . .
C11 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
F4 C12 F5 109.2(15) . .
F4 C12 F6 106.3(19) . .
F5 C12 F6 106(2) . .
F4 C12 C11 116(2) . .
F5 C12 C11 111.4(18) . .
F6 C12 C11 107.0(15) . .
F57 C72 F55 113(6) . .
F57 C72 F56 98(7) . .
F55 C72 F56 91(6) . .
F57 C72 C11 117(7) . .
F55 C72 C11 117(6) . .
F56 C72 C11 116(5) . .
F58 C73 F2 81(3) . .
F58 C73 F3 122(3) . .
F2 C73 F3 102.7(13) . .
F58 C73 F59 107(4) . .
F2 C73 F59 116(4) . .
F3 C73 F59 20(3) . .
F58 C73 F1 34(3) . .
F2 C73 F1 113.2(14) . .
F3 C73 F1 102.8(13) . .
F59 C73 F1 83(3) . .
F58 C73 C4 120(3) . .
F2 C73 C4 114.1(16) . .
F3 C73 C4 111.2(11) . .
F59 C73 C4 114(3) . .
F1 C73 C4 111.9(13) . .
F58 C73 F60 95(4) . .
F2 C73 F60 15(2) . .
F3 C73 F60 100(2) . .
F59 C73 F60 117(5) . .
F1 C73 F60 128(2) . .
C4 C73 F60 102(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.386(10) .
N1 Cr1 1.648(7) .
Cr1 N2 1.668(7) .
Cr1 O1 1.770(5) .
Cr1 O2 1.779(5) .
O2 C30 1.410(9) .
N2 C8 1.380(11) .
C22 C25 1.531(11) .
C22 C24 1.549(11) .
C22 C23 1.573(12) .
C22 C15 1.597(11) .
C26 C28 1.534(11) .
C26 C29 1.542(11) .
C26 C27 1.549(11) .
C26 C15 1.602(11) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C16 C21 1.396(11) .
C16 C17 1.397(11) .
C16 C15 1.552(10) .
C37 C39 1.532(11) .
C37 C38 1.539(11) .
C37 C40 1.546(11) .
C37 C30 1.613(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C35 C34 1.367(14) .
C35 C36 1.385(12) .
C35 H35 0.9500 .
C2 C3 1.399(13) .
C2 C1 1.408(12) .
C2 H2 0.9500 .
C3 C4 1.356(16) .
C3 H3 0.9500 .
C4 C5 1.395(15) .
C4 C73 1.503(13) .
C5 C6 1.384(12) .
C5 H5 0.9500 .
C6 C1 1.384(12) .
C6 H6 0.9500 .
O1 C15 1.435(9) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C21 C20 1.402(11) .
C21 H21 0.9500 .
C20 C19 1.375(13) .
C20 H20 0.9500 .
C19 C18 1.390(13) .
C19 H19 0.9500 .
C18 C17 1.391(12) .
C18 H18 0.9500 .
C17 H17 0.9500 .
C8 C14 1.363(13) .
C8 C9 1.413(13) .
C14 C13 1.393(14) .
C14 H14 0.9500 .
C11 C13 1.374(18) .
C11 C10 1.381(19) .
C11 C12 1.53(2) .
C11 C72 1.56(2) .
C10 C9 1.373(14) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C43 C41 1.542(10) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C41 C44 1.545(11) .
C41 C42 1.548(11) .
C41 C30 1.604(10) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C33 C34 1.388(15) .
C33 C32 1.411(12) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C30 C31 1.542(10) .
C31 C32 1.394(11) .
C31 C36 1.410(11) .
C32 H32 0.9500 .
C36 H36 0.9500 .
C13 H13 0.9500 .
C12 F4 1.32(3) .
C12 F5 1.34(3) .
C12 F6 1.39(3) .
C72 F57 1.07(9) .
C72 F55 1.29(9) .
C72 F56 1.46(9) .
C73 F58 1.16(5) .
C73 F2 1.26(3) .
C73 F3 1.36(2) .
C73 F59 1.44(8) .
C73 F1 1.39(3) .
C73 F60 1.65(4) .
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
C1 N1 Cr1 N2 -9(2) . . . .
C1 N1 Cr1 O1 109(2) . . . .
C1 N1 Cr1 O2 -126(2) . . . .
N1 Cr1 O2 C30 -3.7(10) . . . .
N2 Cr1 O2 C30 -120.6(9) . . . .
O1 Cr1 O2 C30 118.3(9) . . . .
N1 Cr1 N2 C8 16.7(12) . . . .
O1 Cr1 N2 C8 -99.1(12) . . . .
O2 Cr1 N2 C8 137.5(11) . . . .
C1 C2 C3 C4 -2.4(16) . . . .
C2 C3 C4 C5 -0.1(17) . . . .
C2 C3 C4 C73 174.2(11) . . . .
C3 C4 C5 C6 1.5(16) . . . .
C73 C4 C5 C6 -172.7(10) . . . .
C4 C5 C6 C1 -0.2(13) . . . .
C5 C6 C1 N1 176.1(8) . . . .
C5 C6 C1 C2 -2.4(13) . . . .
Cr1 N1 C1 C6 -83(2) . . . .
Cr1 N1 C1 C2 96(2) . . . .
C3 C2 C1 C6 3.7(14) . . . .
C3 C2 C1 N1 -174.8(9) . . . .
N1 Cr1 O1 C15 -114.8(10) . . . .
N2 Cr1 O1 C15 0.7(10) . . . .
O2 Cr1 O1 C15 120.1(9) . . . .
Cr1 O1 C15 C16 40.9(12) . . . .
Cr1 O1 C15 C22 155.6(8) . . . .
Cr1 O1 C15 C26 -79.9(11) . . . .
C21 C16 C15 O1 -161.8(7) . . . .
C17 C16 C15 O1 20.8(10) . . . .
C21 C16 C15 C22 86.4(8) . . . .
C17 C16 C15 C22 -91.0(8) . . . .
C21 C16 C15 C26 -45.3(10) . . . .
C17 C16 C15 C26 137.3(7) . . . .
C25 C22 C15 O1 -171.1(7) . . . .
C24 C22 C15 O1 64.0(8) . . . .
C23 C22 C15 O1 -52.7(8) . . . .
C25 C22 C15 C16 -55.2(9) . . . .
C24 C22 C15 C16 179.8(7) . . . .
C23 C22 C15 C16 63.2(8) . . . .
C25 C22 C15 C26 73.2(9) . . . .
C24 C22 C15 C26 -51.8(9) . . . .
C23 C22 C15 C26 -168.4(6) . . . .
C28 C26 C15 O1 82.1(7) . . . .
C29 C26 C15 O1 -155.2(6) . . . .
C27 C26 C15 O1 -34.3(8) . . . .
C28 C26 C15 C16 -37.0(9) . . . .
C29 C26 C15 C16 85.8(8) . . . .
C27 C26 C15 C16 -153.3(7) . . . .
C28 C26 C15 C22 -163.3(6) . . . .
C29 C26 C15 C22 -40.5(10) . . . .
C27 C26 C15 C22 80.4(8) . . . .
C17 C16 C21 C20 -2.2(12) . . . .
C15 C16 C21 C20 -179.7(7) . . . .
C16 C21 C20 C19 -0.6(13) . . . .
C21 C20 C19 C18 2.3(14) . . . .
C20 C19 C18 C17 -1.1(14) . . . .
C19 C18 C17 C16 -1.8(14) . . . .
C21 C16 C17 C18 3.4(12) . . . .
C15 C16 C17 C18 -179.1(8) . . . .
Cr1 N2 C8 C14 132.7(11) . . . .
Cr1 N2 C8 C9 -45.9(16) . . . .
N2 C8 C14 C13 -178.0(10) . . . .
C9 C8 C14 C13 0.7(17) . . . .
C13 C11 C10 C9 4.3(19) . . . .
C12 C11 C10 C9 179.2(13) . . . .
C72 C11 C10 C9 -161(5) . . . .
C11 C10 C9 C8 -2.5(17) . . . .
C14 C8 C9 C10 0.1(15) . . . .
N2 C8 C9 C10 178.6(9) . . . .
C36 C35 C34 C33 -1.4(14) . . . .
C32 C33 C34 C35 0.4(14) . . . .
Cr1 O2 C30 C31 55.5(11) . . . .
Cr1 O2 C30 C41 -66.0(10) . . . .
Cr1 O2 C30 C37 168.6(7) . . . .
C43 C41 C30 O2 -32.4(8) . . . .
C44 C41 C30 O2 -153.2(6) . . . .
C42 C41 C30 O2 83.6(7) . . . .
C43 C41 C30 C31 -152.3(7) . . . .
C44 C41 C30 C31 86.9(8) . . . .
C42 C41 C30 C31 -36.2(8) . . . .
C43 C41 C30 C37 83.5(8) . . . .
C44 C41 C30 C37 -37.3(9) . . . .
C42 C41 C30 C37 -160.4(6) . . . .
C39 C37 C30 O2 -54.9(7) . . . .
C38 C37 C30 O2 -172.4(6) . . . .
C40 C37 C30 O2 63.6(7) . . . .
C39 C37 C30 C31 60.2(7) . . . .
C38 C37 C30 C31 -57.3(8) . . . .
C40 C37 C30 C31 178.7(6) . . . .
C39 C37 C30 C41 -173.0(6) . . . .
C38 C37 C30 C41 69.5(9) . . . .
C40 C37 C30 C41 -54.5(8) . . . .
O2 C30 C31 C32 -165.7(7) . . . .
C41 C30 C31 C32 -47.0(10) . . . .
C37 C30 C31 C32 83.4(8) . . . .
O2 C30 C31 C36 16.4(9) . . . .
C41 C30 C31 C36 135.0(7) . . . .
C37 C30 C31 C36 -94.6(8) . . . .
C36 C31 C32 C33 -2.2(12) . . . .
C30 C31 C32 C33 179.8(7) . . . .
C34 C33 C32 C31 1.4(13) . . . .
C34 C35 C36 C31 0.6(13) . . . .
C32 C31 C36 C35 1.2(12) . . . .
C30 C31 C36 C35 179.3(7) . . . .
C10 C11 C13 C14 -4(2) . . . .
C12 C11 C13 C14 -178.1(15) . . . .
C72 C11 C13 C14 166(3) . . . .
C8 C14 C13 C11 1.0(19) . . . .
C13 C11 C12 F4 150.1(16) . . . .
C10 C11 C12 F4 -25(2) . . . .
C72 C11 C12 F4 -168(10) . . . .
C13 C11 C12 F5 24(3) . . . .
C10 C11 C12 F5 -150.4(16) . . . .
C72 C11 C12 F5 66(9) . . . .
C13 C11 C12 F6 -92(2) . . . .
C10 C11 C12 F6 94(2) . . . .
C72 C11 C12 F6 -50(8) . . . .
C13 C11 C72 F57 180(8) . . . .
C10 C11 C72 F57 -13(11) . . . .
C12 C11 C72 F57 35(7) . . . .
C13 C11 C72 F55 40(7) . . . .
C10 C11 C72 F55 -153(5) . . . .
C12 C11 C72 F55 -105(11) . . . .
C13 C11 C72 F56 -65(6) . . . .
C10 C11 C72 F56 102(7) . . . .
C12 C11 C72 F56 150(14) . . . .
C3 C4 C73 F58 -50(5) . . . .
C5 C4 C73 F58 124(5) . . . .
C3 C4 C73 F2 44(2) . . . .
C5 C4 C73 F2 -142.0(17) . . . .
C3 C4 C73 F3 159.1(14) . . . .
C5 C4 C73 F3 -26.4(19) . . . .
C3 C4 C73 F59 -179(4) . . . .
C5 C4 C73 F59 -5(4) . . . .
C3 C4 C73 F1 -87(2) . . . .
C5 C4 C73 F1 87.8(19) . . . .
C3 C4 C73 F60 53(2) . . . .
C5 C4 C73 F60 -133(2) . . . .
