#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014979.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_7014979
loop_
_publ_author_name
'Zhou, Wen'
'Therrien, Jeffrey A.'
'Wence, D Lee K'
'Yallits, Emily N.'
'Conway, Julia L.'
'Patrick, Brian O.'
'Smith, Kevin M.'
_publ_section_title
;
 Cyclopentadienyl mesityl complexes of chromium(II) and chromium(III).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              337
_journal_page_last               339
_journal_paper_doi               10.1039/c0dt01399d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C23 H32 Cr N2'
_chemical_formula_weight         388.51
_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                97.0890(10)
_cell_angle_beta                 98.1880(10)
_cell_angle_gamma                118.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3577(2)
_cell_length_b                   8.4155(2)
_cell_length_c                   18.1329(5)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8275
_cell_measurement_theta_min      2.817
_cell_volume                     1083.11(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17616
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+0.6230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                4383
_reflns_number_total             5028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01399D.TXT
_cod_data_source_block           2_CpCr(iPrNHC)Mes
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1083.10(5)
_cod_database_code               7014979
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
C1 C 0.95196(18) 0.22272(19) 0.71223(7) 0.0157(3) Uani 1 1 d . . .
C2 C 1.07607(18) 0.41708(19) 0.73075(8) 0.0167(3) Uani 1 1 d . . .
C3 C 1.17628(19) 0.51078(19) 0.67964(8) 0.0192(3) Uani 1 1 d . . .
H3 H 1.2600 0.6406 0.6949 0.023 Uiso 1 1 calc R . .
C4 C 1.1558(2) 0.4177(2) 0.60671(8) 0.0194(3) Uani 1 1 d . . .
C5 C 1.03311(19) 0.22716(19) 0.58705(8) 0.0180(3) Uani 1 1 d . . .
H5 H 1.0156 0.1607 0.5375 0.022 Uiso 1 1 calc R . .
C6 C 0.93474(18) 0.13063(19) 0.63809(8) 0.0165(3) Uani 1 1 d . . .
C7 C 0.8099(2) -0.0778(2) 0.61106(8) 0.0222(3) Uani 1 1 d . . .
H7A H 0.7544 -0.1083 0.5563 0.033 Uiso 1 1 calc R . .
H7B H 0.7103 -0.1218 0.6390 0.033 Uiso 1 1 calc R . .
H7C H 0.8843 -0.1377 0.6204 0.033 Uiso 1 1 calc R . .
C8 C 1.2601(2) 0.5179(2) 0.55033(9) 0.0276(3) Uani 1 1 d . . .
H8A H 1.2963 0.4398 0.5207 0.041 Uiso 1 1 calc R . .
H8B H 1.3723 0.6342 0.5780 0.041 Uiso 1 1 calc R . .
H8C H 1.1792 0.5446 0.5157 0.041 Uiso 1 1 calc R . .
C9 C 1.1022(2) 0.5298(2) 0.80805(8) 0.0225(3) Uani 1 1 d . . .
H9A H 1.2040 0.6572 0.8144 0.034 Uiso 1 1 calc R . .
H9B H 1.1330 0.4748 0.8484 0.034 Uiso 1 1 calc R . .
H9C H 0.9863 0.5302 0.8113 0.034 Uiso 1 1 calc R . .
C10 C 0.62587(18) 0.19685(18) 0.78838(7) 0.0154(3) Uani 1 1 d . . .
C11 C 0.39881(19) 0.26239(19) 0.74661(8) 0.0193(3) Uani 1 1 d . . .
H11 H 0.3044 0.2686 0.7133 0.023 Uiso 1 1 calc R . .
C12 C 0.45847(19) 0.32962(19) 0.82256(8) 0.0195(3) Uani 1 1 d . . .
H12 H 0.4138 0.3922 0.8534 0.023 Uiso 1 1 calc R . .
C13 C 0.4912(2) 0.1067(2) 0.64713(8) 0.0218(3) Uani 1 1 d . . .
H13 H 0.5627 0.0394 0.6482 0.026 Uiso 1 1 calc R . .
C14 C 0.2893(2) -0.0314(2) 0.60595(9) 0.0275(3) Uani 1 1 d . . .
H14A H 0.2360 -0.1303 0.6338 0.041 Uiso 1 1 calc R . .
H14B H 0.2852 -0.0848 0.5540 0.041 Uiso 1 1 calc R . .
H14C H 0.2167 0.0320 0.6035 0.041 Uiso 1 1 calc R . .
C15 C 0.5827(2) 0.2638(3) 0.60649(9) 0.0330(4) Uani 1 1 d . . .
H15A H 0.7122 0.3492 0.6347 0.050 Uiso 1 1 calc R . .
H15B H 0.5135 0.3305 0.6039 0.050 Uiso 1 1 calc R . .
H15C H 0.5815 0.2130 0.5547 0.050 Uiso 1 1 calc R . .
C16 C 0.70201(19) 0.3425(2) 0.92701(8) 0.0195(3) Uani 1 1 d . . .
H16 H 0.8038 0.3115 0.9277 0.023 Uiso 1 1 calc R . .
C17 C 0.5757(3) 0.2296(2) 0.97524(9) 0.0347(4) Uani 1 1 d . . .
H17A H 0.5204 0.0974 0.9531 0.052 Uiso 1 1 calc R . .
H17B H 0.4760 0.2594 0.9766 0.052 Uiso 1 1 calc R . .
H17C H 0.6489 0.2590 1.0273 0.052 Uiso 1 1 calc R . .
C18 C 0.7940(2) 0.5505(2) 0.95798(9) 0.0272(3) Uani 1 1 d . . .
H18A H 0.8738 0.6170 0.9249 0.041 Uiso 1 1 calc R . .
H18B H 0.8700 0.5838 1.0098 0.041 Uiso 1 1 calc R . .
H18C H 0.6971 0.5845 0.9592 0.041 Uiso 1 1 calc R . .
C19 C 0.7343(2) -0.2206(2) 0.79125(9) 0.0302(4) Uani 1 1 d . . .
H19 H 0.6573 -0.3189 0.7480 0.036 Uiso 1 1 calc R . .
C20 C 0.9299(2) -0.1074(2) 0.80614(10) 0.0295(3) Uani 1 1 d . . .
H20 H 1.0078 -0.1128 0.7737 0.035 Uiso 1 1 calc R . .
C21 C 0.9901(2) 0.0156(2) 0.87763(9) 0.0278(3) Uani 1 1 d . . .
H21 H 1.1159 0.1053 0.9023 0.033 Uiso 1 1 calc R . .
C22 C 0.8324(2) -0.0175(2) 0.90577(9) 0.0254(3) Uani 1 1 d . . .
H22 H 0.8320 0.0458 0.9528 0.030 Uiso 1 1 calc R . .
C23 C 0.6737(2) -0.1620(2) 0.85190(9) 0.0276(3) Uani 1 1 d . . .
H23 H 0.5476 -0.2110 0.8560 0.033 Uiso 1 1 calc R . .
N001 N 0.59733(15) 0.29008(16) 0.84718(6) 0.0163(2) Uani 1 1 d . . .
N002 N 0.50224(15) 0.18232(16) 0.72664(6) 0.0165(2) Uani 1 1 d . . .
Cr01 Cr 0.80697(3) 0.08545(3) 0.790954(12) 0.01514(7) Uani 1 1 d . . .
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'
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
C6 C1 C2 115.46(12) . . ?
C6 C1 Cr01 123.28(10) . . ?
C2 C1 Cr01 121.26(10) . . ?
C3 C2 C1 122.19(12) . . ?
C3 C2 C9 117.97(12) . . ?
C1 C2 C9 119.84(12) . . ?
C4 C3 C2 121.38(13) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 117.35(13) . . ?
C5 C4 C8 120.73(13) . . ?
C3 C4 C8 121.91(13) . . ?
C4 C5 C6 121.99(13) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 121.60(13) . . ?
C5 C6 C7 117.18(12) . . ?
C1 C6 C7 121.22(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N001 C10 N002 103.35(11) . . ?
N001 C10 Cr01 129.20(9) . . ?
N002 C10 Cr01 127.37(10) . . ?
C12 C11 N002 106.41(12) . . ?
C12 C11 H11 126.8 . . ?
N002 C11 H11 126.8 . . ?
C11 C12 N001 106.80(12) . . ?
C11 C12 H12 126.6 . . ?
N001 C12 H12 126.6 . . ?
N002 C13 C14 110.58(12) . . ?
N002 C13 C15 109.95(13) . . ?
C14 C13 C15 112.11(12) . . ?
N002 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N001 C16 C17 110.22(12) . . ?
N001 C16 C18 110.74(11) . . ?
C17 C16 C18 112.66(13) . . ?
N001 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 107.59(14) . . ?
C23 C19 Cr01 72.52(9) . . ?
C20 C19 Cr01 71.31(9) . . ?
C23 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
Cr01 C19 H19 121.7 . . ?
C19 C20 C21 108.13(14) . . ?
C19 C20 Cr01 73.61(9) . . ?
C21 C20 Cr01 73.91(9) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 H20 125.9 . . ?
Cr01 C20 H20 118.5 . . ?
C22 C21 C20 108.04(14) . . ?
C22 C21 Cr01 73.37(9) . . ?
C20 C21 Cr01 70.97(8) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Cr01 C21 H21 121.4 . . ?
C21 C22 C23 107.91(14) . . ?
C21 C22 Cr01 72.26(9) . . ?
C23 C22 Cr01 71.63(8) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Cr01 C22 H22 121.8 . . ?
C19 C23 C22 108.27(14) . . ?
C19 C23 Cr01 72.68(9) . . ?
C22 C23 Cr01 73.55(9) . . ?
C19 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Cr01 C23 H23 119.7 . . ?
C10 N001 C12 111.61(11) . . ?
C10 N001 C16 124.03(11) . . ?
C12 N001 C16 124.37(11) . . ?
C10 N002 C11 111.83(11) . . ?
C10 N002 C13 124.38(11) . . ?
C11 N002 C13 123.56(11) . . ?
C1 Cr01 C10 96.71(5) . . ?
C1 Cr01 C20 99.64(5) . . ?
C10 Cr01 C20 162.17(6) . . ?
C1 Cr01 C23 154.87(6) . . ?
C10 Cr01 C23 104.27(5) . . ?
C20 Cr01 C23 58.18(6) . . ?
C1 Cr01 C19 120.17(6) . . ?
C10 Cr01 C19 128.38(6) . . ?
C20 Cr01 C19 35.08(6) . . ?
C23 Cr01 C19 34.80(6) . . ?
C1 Cr01 C21 112.04(5) . . ?
C10 Cr01 C21 140.84(6) . . ?
C20 Cr01 C21 35.12(6) . . ?
C23 Cr01 C21 57.75(5) . . ?
C19 Cr01 C21 58.02(6) . . ?
C1 Cr01 C22 145.39(5) . . ?
C10 Cr01 C22 110.27(5) . . ?
C20 Cr01 C22 57.95(6) . . ?
C23 Cr01 C22 34.82(6) . . ?
C19 Cr01 C22 57.83(5) . . ?
C21 Cr01 C22 34.37(6) . . ?
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
C1 C6 1.4177(18) . ?
C1 C2 1.4192(19) . ?
C1 Cr01 2.0995(13) . ?
C2 C3 1.398(2) . ?
C2 C9 1.5164(19) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C8 1.511(2) . ?
C5 C6 1.3996(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.5182(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N001 1.3614(17) . ?
C10 N002 1.3611(17) . ?
C10 Cr01 2.1245(13) . ?
C11 C12 1.345(2) . ?
C11 N002 1.3841(17) . ?
C11 H11 0.9500 . ?
C12 N001 1.3833(17) . ?
C12 H12 0.9500 . ?
C13 N002 1.4736(17) . ?
C13 C14 1.522(2) . ?
C13 C15 1.522(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N001 1.4730(17) . ?
C16 C17 1.515(2) . ?
C16 C18 1.525(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.404(2) . ?
C19 C20 1.407(2) . ?
C19 Cr01 2.3490(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(2) . ?
C20 Cr01 2.3194(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(2) . ?
C21 Cr01 2.3575(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(2) . ?
C22 Cr01 2.3717(14) . ?
C22 H22 0.9500 . ?
C23 Cr01 2.3469(15) . ?
C23 H23 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
C6 C1 C2 C3 -0.80(19) . . . . ?
Cr01 C1 C2 C3 178.94(10) . . . . ?
C6 C1 C2 C9 178.83(12) . . . . ?
Cr01 C1 C2 C9 -1.43(17) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C9 C2 C3 C4 -178.17(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C2 C3 C4 C8 178.64(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C8 C4 C5 C6 179.97(13) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C4 C5 C6 C7 -178.02(12) . . . . ?
C2 C1 C6 C5 -0.58(18) . . . . ?
Cr01 C1 C6 C5 179.69(10) . . . . ?
C2 C1 C6 C7 178.78(12) . . . . ?
Cr01 C1 C6 C7 -0.96(17) . . . . ?
N002 C11 C12 N001 0.30(15) . . . . ?
C23 C19 C20 C21 2.50(17) . . . . ?
Cr01 C19 C20 C21 66.40(10) . . . . ?
C23 C19 C20 Cr01 -63.90(11) . . . . ?
C19 C20 C21 C22 -1.71(17) . . . . ?
Cr01 C20 C21 C22 64.49(11) . . . . ?
C19 C20 C21 Cr01 -66.20(10) . . . . ?
C20 C21 C22 C23 0.26(17) . . . . ?
Cr01 C21 C22 C23 63.18(11) . . . . ?
C20 C21 C22 Cr01 -62.92(10) . . . . ?
C20 C19 C23 C22 -2.35(17) . . . . ?
Cr01 C19 C23 C22 -65.46(11) . . . . ?
C20 C19 C23 Cr01 63.11(10) . . . . ?
C21 C22 C23 C19 1.30(17) . . . . ?
Cr01 C22 C23 C19 64.88(11) . . . . ?
C21 C22 C23 Cr01 -63.59(11) . . . . ?
N002 C10 N001 C12 0.79(15) . . . . ?
Cr01 C10 N001 C12 -176.09(10) . . . . ?
N002 C10 N001 C16 -179.07(12) . . . . ?
Cr01 C10 N001 C16 4.05(19) . . . . ?
C11 C12 N001 C10 -0.71(16) . . . . ?
C11 C12 N001 C16 179.15(13) . . . . ?
C17 C16 N001 C10 -110.32(15) . . . . ?
C18 C16 N001 C10 124.33(14) . . . . ?
C17 C16 N001 C12 69.83(17) . . . . ?
C18 C16 N001 C12 -55.51(18) . . . . ?
N001 C10 N002 C11 -0.60(15) . . . . ?
Cr01 C10 N002 C11 176.36(10) . . . . ?
N001 C10 N002 C13 173.98(12) . . . . ?
Cr01 C10 N002 C13 -9.06(19) . . . . ?
C12 C11 N002 C10 0.19(16) . . . . ?
C12 C11 N002 C13 -174.44(13) . . . . ?
C14 C13 N002 C10 132.94(14) . . . . ?
C15 C13 N002 C10 -102.72(15) . . . . ?
C14 C13 N002 C11 -53.10(18) . . . . ?
C15 C13 N002 C11 71.24(17) . . . . ?
C6 C1 Cr01 C10 -110.77(11) . . . . ?
C2 C1 Cr01 C10 69.51(11) . . . . ?
C6 C1 Cr01 C20 62.08(12) . . . . ?
C2 C1 Cr01 C20 -117.63(11) . . . . ?
C6 C1 Cr01 C23 35.87(19) . . . . ?
C2 C1 Cr01 C23 -143.85(12) . . . . ?
C6 C1 Cr01 C19 31.55(13) . . . . ?
C2 C1 Cr01 C19 -148.17(10) . . . . ?
C6 C1 Cr01 C21 96.36(11) . . . . ?
C2 C1 Cr01 C21 -83.36(11) . . . . ?
C6 C1 Cr01 C22 107.54(12) . . . . ?
C2 C1 Cr01 C22 -72.18(14) . . . . ?
N001 C10 Cr01 C1 -124.99(12) . . . . ?
N002 C10 Cr01 C1 58.83(12) . . . . ?
N001 C10 Cr01 C20 78.6(2) . . . . ?
N002 C10 Cr01 C20 -97.5(2) . . . . ?
N001 C10 Cr01 C23 68.96(13) . . . . ?
N002 C10 Cr01 C23 -107.22(12) . . . . ?
N001 C10 Cr01 C19 97.40(13) . . . . ?
N002 C10 Cr01 C19 -78.78(13) . . . . ?
N001 C10 Cr01 C21 12.99(17) . . . . ?
N002 C10 Cr01 C21 -163.19(11) . . . . ?
N001 C10 Cr01 C22 32.97(13) . . . . ?
N002 C10 Cr01 C22 -143.21(11) . . . . ?
C19 C20 Cr01 C1 -130.16(10) . . . . ?
C21 C20 Cr01 C1 114.85(10) . . . . ?
C19 C20 Cr01 C10 26.0(2) . . . . ?
C21 C20 Cr01 C10 -89.0(2) . . . . ?
C19 C20 Cr01 C23 37.08(9) . . . . ?
C21 C20 Cr01 C23 -77.91(10) . . . . ?
C21 C20 Cr01 C19 -114.99(14) . . . . ?
C19 C20 Cr01 C21 114.99(14) . . . . ?
C19 C20 Cr01 C22 78.37(10) . . . . ?
C21 C20 Cr01 C22 -36.62(9) . . . . ?
C19 C23 Cr01 C1 -6.54(18) . . . . ?
C22 C23 Cr01 C1 109.21(14) . . . . ?
C19 C23 Cr01 C10 139.15(10) . . . . ?
C22 C23 Cr01 C10 -105.10(9) . . . . ?
C19 C23 Cr01 C20 -37.38(10) . . . . ?
C22 C23 Cr01 C20 78.38(10) . . . . ?
C22 C23 Cr01 C19 115.75(14) . . . . ?
C19 C23 Cr01 C21 -79.07(10) . . . . ?
C22 C23 Cr01 C21 36.68(9) . . . . ?
C19 C23 Cr01 C22 -115.75(14) . . . . ?
C23 C19 Cr01 C1 176.79(9) . . . . ?
C20 C19 Cr01 C1 60.62(11) . . . . ?
C23 C19 Cr01 C10 -53.96(12) . . . . ?
C20 C19 Cr01 C10 -170.13(9) . . . . ?
C23 C19 Cr01 C20 116.17(14) . . . . ?
C20 C19 Cr01 C23 -116.17(14) . . . . ?
C23 C19 Cr01 C21 78.23(10) . . . . ?
C20 C19 Cr01 C21 -37.94(9) . . . . ?
C23 C19 Cr01 C22 37.41(9) . . . . ?
C20 C19 Cr01 C22 -78.75(10) . . . . ?
C22 C21 Cr01 C1 168.75(9) . . . . ?
C20 C21 Cr01 C1 -74.83(10) . . . . ?
C22 C21 Cr01 C10 34.58(14) . . . . ?
C20 C21 Cr01 C10 150.99(10) . . . . ?
C22 C21 Cr01 C20 -116.42(14) . . . . ?
C22 C21 Cr01 C23 -37.17(9) . . . . ?
C20 C21 Cr01 C23 79.25(10) . . . . ?
C22 C21 Cr01 C19 -78.52(10) . . . . ?
C20 C21 Cr01 C19 37.89(10) . . . . ?
C20 C21 Cr01 C22 116.42(14) . . . . ?
C21 C22 Cr01 C1 -18.56(15) . . . . ?
C23 C22 Cr01 C1 -135.08(11) . . . . ?
C21 C22 Cr01 C10 -157.54(9) . . . . ?
C23 C22 Cr01 C10 85.94(10) . . . . ?
C21 C22 Cr01 C20 37.44(10) . . . . ?
C23 C22 Cr01 C20 -79.08(10) . . . . ?
C21 C22 Cr01 C23 116.52(14) . . . . ?
C21 C22 Cr01 C19 79.12(10) . . . . ?
C23 C22 Cr01 C19 -37.40(10) . . . . ?
C23 C22 Cr01 C21 -116.52(14) . . . . ?
