#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065807.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_4065807
loop_
_publ_author_name
'Latreche, Saïda'
'Schaper, Frank'
_publ_section_title
;
 Chromium(III) Bis(diketiminate) Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2180
_journal_paper_doi               10.1021/om100144y
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H58 Cl2 Cr Li N4 O2'
_chemical_formula_sum            'C46 H58 Cl2 Cr Li N4 O2'
_chemical_formula_weight         828.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 110.141(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9280(18)
_cell_length_b                   29.976(4)
_cell_length_c                   11.3571(13)
_cell_measurement_reflns_used    22992
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.01
_cell_measurement_theta_min      2.95
_cell_volume                     4451.7(10)
_computing_cell_refinement       'SAINT V7.34A(Bruker AXS, 2007)'
_computing_data_collection       'APEX2  (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.34A(Bruker AXS, 2007)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            61562
_diffrn_reflns_theta_full        67.58
_diffrn_reflns_theta_max         67.58
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1223P)²+3.8490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                6705
_reflns_number_total             7990
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100144y_si_001.cif
_cod_data_source_block           saida33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (80
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (199 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4451.6(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4065807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.22031(4) 0.105952(17) 0.79607(4) 0.03750(17) Uani 1 1 d . . .
Cl1 Cl 0.24767(6) 0.15155(3) 0.98175(7) 0.0473(2) Uani 1 1 d . . .
Cl2 Cl 0.15288(7) 0.17181(3) 0.67149(7) 0.0507(2) Uani 1 1 d . . .
N1 N 0.2803(2) 0.05274(9) 0.9061(2) 0.0418(6) Uani 1 1 d . B .
N2 N 0.3677(2) 0.11707(10) 0.8012(2) 0.0458(6) Uani 1 1 d . . .
N3 N 0.1917(2) 0.07019(9) 0.6373(2) 0.0423(6) Uani 1 1 d . . .
N4 N 0.0759(2) 0.08708(9) 0.7866(2) 0.0425(6) Uani 1 1 d . . .
O1 O 0.2827(3) 0.25944(10) 0.8630(3) 0.0713(8) Uani 1 1 d . . .
O2 O 0.0749(3) 0.23869(11) 0.8954(4) 0.0937(11) Uani 1 1 d . E .
Li1 Li 0.1851(6) 0.2124(2) 0.8551(6) 0.0614(16) Uani 1 1 d . . .
C1 C 0.3539(4) -0.02273(13) 0.9229(4) 0.0638(10) Uani 1 1 d . . .
H1A H 0.2868 -0.0373 0.8929 0.096 Uiso 1 1 calc R . .
H1B H 0.3810 -0.0233 1.0148 0.096 Uiso 1 1 calc R . .
H1C H 0.4009 -0.0386 0.8901 0.096 Uiso 1 1 calc R . .
C2 C 0.3432(3) 0.02513(12) 0.8780(3) 0.0498(8) Uani 1 1 d . . .
C3 C 0.4035(3) 0.03877(13) 0.8083(3) 0.0540(9) Uani 1 1 d . . .
H3A H 0.4333 0.0161 0.7735 0.065 Uiso 1 1 calc R . .
C4 C 0.4236(3) 0.08324(14) 0.7854(3) 0.0520(9) Uani 1 1 d . . .
C5 C 0.5144(3) 0.09067(18) 0.7443(4) 0.0728(12) Uani 1 1 d . . .
H5A H 0.4943 0.1097 0.6696 0.109 Uiso 1 1 calc R . .
H5B H 0.5387 0.0619 0.7245 0.109 Uiso 1 1 calc R . .
H5C H 0.5693 0.1052 0.8120 0.109 Uiso 1 1 calc R . .
C11 C 0.1723(3) -0.00442(13) 0.5421(3) 0.0598(10) Uani 1 1 d . . .
H11A H 0.1487 0.0076 0.4566 0.090 Uiso 1 1 calc R . .
H11B H 0.1351 -0.0320 0.5440 0.090 Uiso 1 1 calc R . .
H11C H 0.2457 -0.0108 0.5685 0.090 Uiso 1 1 calc R . .
C12 C 0.1528(3) 0.02927(11) 0.6300(3) 0.0463(8) Uani 1 1 d . . .
C13 C 0.0937(3) 0.01606(11) 0.7004(3) 0.0499(8) Uani 1 1 d . . .
H13A H 0.0836 -0.0151 0.7068 0.060 Uiso 1 1 calc R . .
C14 C 0.0477(3) 0.04463(12) 0.7628(3) 0.0482(8) Uani 1 1 d . . .
C15 C -0.0366(3) 0.02545(14) 0.8017(4) 0.0619(10) Uani 1 1 d . . .
H15A H -0.0216 0.0308 0.8914 0.093 Uiso 1 1 calc R . .
H15B H -0.0416 -0.0067 0.7854 0.093 Uiso 1 1 calc R . .
H15C H -0.1016 0.0398 0.7536 0.093 Uiso 1 1 calc R . .
C20 C 0.2413(3) 0.03983(13) 1.0058(3) 0.0501(8) Uani 1 1 d D . .
H20A H 0.2180 0.0084 0.9943 0.060 Uiso 1 1 calc R A 1
H20B H 0.1823 0.0589 1.0024 0.060 Uiso 1 1 calc R A 1
C21A C 0.3312(6) 0.0456(3) 1.1394(6) 0.0377(19) Uiso 0.518(11) 1 d PDU B 1
C22A C 0.4157(6) 0.0708(3) 1.1604(7) 0.0444(19) Uiso 0.518(11) 1 d PDU B 1
H22A H 0.4262 0.0857 1.0920 0.053 Uiso 0.518(11) 1 calc PR B 1
C23A C 0.4880(7) 0.0756(3) 1.2805(7) 0.055(2) Uiso 0.518(11) 1 d PDU B 1
H23A H 0.5471 0.0933 1.2924 0.066 Uiso 0.518(11) 1 calc PR B 1
C24A C 0.4745(7) 0.0548(3) 1.3813(7) 0.054(2) Uiso 0.518(11) 1 d PDU B 1
H24A H 0.5216 0.0599 1.4635 0.065 Uiso 0.518(11) 1 calc PR B 1
C25A C 0.3885(7) 0.0254(3) 1.3625(6) 0.0418(18) Uiso 0.518(11) 1 d PDU B 1
H25A H 0.3805 0.0085 1.4294 0.050 Uiso 0.518(11) 1 calc PR B 1
C26A C 0.3177(6) 0.0230(3) 1.2404(6) 0.0490(19) Uiso 0.518(11) 1 d PDU B 1
H26A H 0.2581 0.0053 1.2255 0.059 Uiso 0.518(11) 1 calc PR B 1
C21B C 0.3091(6) 0.0349(3) 1.1327(6) 0.037(2) Uiso 0.482(11) 1 d PDU B 2
C22B C 0.3910(7) 0.0634(3) 1.1734(7) 0.050(2) Uiso 0.482(11) 1 d PDU B 2
H22B H 0.4035 0.0829 1.1144 0.060 Uiso 0.482(11) 1 calc PR B 2
C23B C 0.4561(8) 0.0649(3) 1.2964(7) 0.058(2) Uiso 0.482(11) 1 d PDU B 2
H23C H 0.5141 0.0839 1.3206 0.069 Uiso 0.482(11) 1 calc PR B 2
C24B C 0.4358(7) 0.0389(3) 1.3809(6) 0.0410(19) Uiso 0.482(11) 1 d PDU B 2
H24B H 0.4751 0.0418 1.4675 0.049 Uiso 0.482(11) 1 calc PR B 2
C25B C 0.3540(7) 0.0065(3) 1.3401(7) 0.055(2) Uiso 0.482(11) 1 d PDU B 2
H25B H 0.3430 -0.0140 1.3980 0.065 Uiso 0.482(11) 1 calc PR B 2
C26B C 0.2930(6) 0.0060(3) 1.2172(7) 0.0466(19) Uiso 0.482(11) 1 d PDU B 2
H26B H 0.2384 -0.0149 1.1897 0.056 Uiso 0.482(11) 1 calc PR B 2
C30 C 0.4053(3) 0.16244(13) 0.7955(3) 0.0556(9) Uani 1 1 d D C .
H30A H 0.3501 0.1836 0.7932 0.067 Uiso 1 1 calc R . .
H30B H 0.4179 0.1656 0.7152 0.067 Uiso 1 1 calc R . .
C31 C 0.5006(3) 0.17646(18) 0.8996(4) 0.0791(13) Uani 1 1 d D . .
C32A C 0.5104(6) 0.1723(3) 1.0225(6) 0.071(2) Uiso 0.616(11) 1 d PDU C 1
H32A H 0.4596 0.1565 1.0441 0.085 Uiso 0.616(11) 1 calc PR C 1
C33A C 0.5940(7) 0.1908(4) 1.1183(9) 0.101(3) Uiso 0.616(11) 1 d PD C 1
H33A H 0.6064 0.1838 1.2038 0.121 Uiso 0.616(11) 1 calc PR C 1
C34A C 0.6576(8) 0.2195(4) 1.0846(9) 0.103(3) Uiso 0.616(11) 1 d PDU C 1
H34A H 0.7126 0.2330 1.1492 0.124 Uiso 0.616(11) 1 calc PR C 1
C35A C 0.6450(9) 0.2294(4) 0.9602(9) 0.108(4) Uiso 0.616(11) 1 d PDU C 1
H35B H 0.6826 0.2523 0.9379 0.130 Uiso 0.616(11) 1 calc PR C 1
C36A C 0.5712(7) 0.2027(4) 0.8688(9) 0.094(4) Uiso 0.616(11) 1 d PDU C 1
H36A H 0.5703 0.2028 0.7847 0.112 Uiso 0.616(11) 1 calc PR C 1
C32B C 0.5343(10) 0.1489(5) 1.0097(10) 0.091(4) Uiso 0.384(11) 1 d PDU C 2
H32B H 0.4952 0.1233 1.0132 0.109 Uiso 0.384(11) 1 calc PR C 2
C33B C 0.6227(14) 0.1583(8) 1.1124(17) 0.154(9) Uiso 0.384(11) 1 d PD C 2
H33B H 0.6382 0.1445 1.1920 0.185 Uiso 0.384(11) 1 calc PR C 2
C34B C 0.6856(17) 0.1901(9) 1.0861(19) 0.168(9) Uiso 0.384(11) 1 d PDU C 2
H34B H 0.7477 0.1980 1.1504 0.202 Uiso 0.384(11) 1 calc PR C 2
C35B C 0.6614(12) 0.2107(9) 0.9703(16) 0.137(8) Uiso 0.384(11) 1 d PDU C 2
H35A H 0.7149 0.2258 0.9527 0.164 Uiso 0.384(11) 1 calc PR C 2
C36B C 0.5607(3) 0.21116(12) 0.8736(3) 0.084(6) Uiso 0.384(11) 1 d PDU C 2
H36B H 0.5385 0.2312 0.8046 0.101 Uiso 0.384(11) 1 calc PR C 2
C40 C 0.2286(3) 0.08554(12) 0.5388(3) 0.0470(8) Uani 1 1 d . . .
H40A H 0.2760 0.0629 0.5266 0.056 Uiso 1 1 calc R . .
H40B H 0.2681 0.1134 0.5672 0.056 Uiso 1 1 calc R . .
C41 C 0.1450(3) 0.09437(11) 0.4128(3) 0.0444(7) Uani 1 1 d . . .
C42 C 0.1730(3) 0.10311(12) 0.3090(3) 0.0534(9) Uani 1 1 d . . .
H42A H 0.2431 0.1024 0.3168 0.064 Uiso 1 1 calc R . .
C43 C 0.0996(3) 0.11286(13) 0.1942(3) 0.0586(9) Uani 1 1 d . . .
H43A H 0.1198 0.1192 0.1242 0.070 Uiso 1 1 calc R . .
C44 C -0.0020(3) 0.11350(13) 0.1805(3) 0.0590(10) Uani 1 1 d . . .
H44A H -0.0520 0.1203 0.1014 0.071 Uiso 1 1 calc R . .
C45 C -0.0314(3) 0.10428(13) 0.2820(4) 0.0572(9) Uani 1 1 d . . .
H45A H -0.1017 0.1045 0.2732 0.069 Uiso 1 1 calc R . .
C46 C 0.0430(3) 0.09467(12) 0.3981(3) 0.0513(8) Uani 1 1 d . . .
H46A H 0.0226 0.0882 0.4680 0.062 Uiso 1 1 calc R . .
C50 C 0.0093(3) 0.11690(13) 0.8263(3) 0.0516(8) Uani 1 1 d . . .
H50A H 0.0454 0.1456 0.8532 0.062 Uiso 1 1 calc R . .
H50B H -0.0018 0.1036 0.9004 0.062 Uiso 1 1 calc R . .
C51 C -0.0945(3) 0.12653(13) 0.7279(3) 0.0532(8) Uani 1 1 d . . .
C52 C -0.1080(3) 0.13004(19) 0.6026(4) 0.0771(13) Uani 1 1 d . . .
H52A H -0.0509 0.1261 0.5760 0.093 Uiso 1 1 calc R . .
C53 C -0.2026(4) 0.1392(2) 0.5144(5) 0.0913(16) Uani 1 1 d . . .
H53A H -0.2104 0.1397 0.4279 0.110 Uiso 1 1 calc R . .
C54 C -0.2841(4) 0.1475(2) 0.5496(6) 0.0954(17) Uani 1 1 d . . .
H54A H -0.3486 0.1546 0.4888 0.115 Uiso 1 1 calc R . .
C55 C -0.2726(4) 0.1454(3) 0.6725(7) 0.123(3) Uani 1 1 d . . .
H55A H -0.3294 0.1514 0.6982 0.148 Uiso 1 1 calc R . .
C56 C -0.1780(4) 0.1345(2) 0.7626(5) 0.0983(19) Uani 1 1 d . . .
H56A H -0.1716 0.1327 0.8484 0.118 Uiso 1 1 calc R . .
C60 C 0.2900(4) 0.28525(15) 0.7620(4) 0.0710(11) Uani 1 1 d . . .
H60A H 0.2338 0.3074 0.7354 0.085 Uiso 1 1 calc R . .
H60B H 0.2845 0.2657 0.6896 0.085 Uiso 1 1 calc R . .
C61 C 0.3891(4) 0.3080(2) 0.8046(5) 0.0886(15) Uani 1 1 d . . .
H61A H 0.3840 0.3380 0.7664 0.106 Uiso 1 1 calc R . .
H61B H 0.4414 0.2904 0.7840 0.106 Uiso 1 1 calc R . .
C62 C 0.4145(5) 0.3112(2) 0.9464(5) 0.1054(19) Uani 1 1 d . . .
H62A H 0.4862 0.3023 0.9915 0.127 Uiso 1 1 calc R . .
H62B H 0.4042 0.3420 0.9711 0.127 Uiso 1 1 calc R . .
C63 C 0.3415(5) 0.2795(2) 0.9753(5) 0.105(2) Uani 1 1 d . . .
H63A H 0.3800 0.2566 1.0360 0.126 Uiso 1 1 calc R . .
H63B H 0.2970 0.2959 1.0122 0.126 Uiso 1 1 calc R . .
C70 C 0.0303(6) 0.2778(3) 0.8372(7) 0.126(3) Uani 1 1 d D . .
H70A H 0.0390 0.2820 0.7550 0.151 Uiso 1 1 calc R D 1
H70B H 0.0562 0.3043 0.8907 0.151 Uiso 1 1 calc R D 1
C71A C -0.0779(11) 0.2669(8) 0.8239(15) 0.158(7) Uiso 0.57(2) 1 d PDU E 1
H71A H -0.1049 0.2420 0.7645 0.190 Uiso 0.57(2) 1 calc PR E 1
H71B H -0.1232 0.2931 0.7960 0.190 Uiso 0.57(2) 1 calc PR E 1
C72A C -0.0655(9) 0.2532(5) 0.9610(13) 0.106(4) Uiso 0.57(2) 1 d PDU E 1
H72A H -0.0597 0.2794 1.0160 0.128 Uiso 0.57(2) 1 calc PR E 1
H72B H -0.1218 0.2337 0.9644 0.128 Uiso 0.57(2) 1 calc PR E 1
C71B C -0.0623(9) 0.2882(4) 0.8739(14) 0.084(5) Uiso 0.43(2) 1 d PDU E 2
H71C H -0.1217 0.2977 0.8009 0.100 Uiso 0.43(2) 1 calc PR E 2
H71D H -0.0471 0.3111 0.9404 0.100 Uiso 0.43(2) 1 calc PR E 2
C72B C -0.0790(11) 0.2418(7) 0.922(2) 0.138(8) Uiso 0.43(2) 1 d PDU E 2
H72C H -0.1183 0.2436 0.9800 0.166 Uiso 0.43(2) 1 calc PR E 2
H72D H -0.1135 0.2211 0.8527 0.166 Uiso 0.43(2) 1 calc PR E 2
C73 C 0.0338(4) 0.22844(17) 0.9916(5) 0.0807(13) Uani 1 1 d D . .
H73A H 0.0819 0.2379 1.0745 0.097 Uiso 1 1 calc R E 1
H73B H 0.0222 0.1959 0.9942 0.097 Uiso 1 1 calc R E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N3 CR1 N1 92.61(10) y
N3 CR1 N4 85.30(11) y
N1 CR1 N4 90.23(11) y
N3 CR1 N2 89.99(11) y
N1 CR1 N2 85.09(11) y
N4 CR1 N2 173.21(11) y
N3 CR1 CL2 89.63(8) y
N1 CR1 CL2 177.51(8) y
N4 CR1 CL2 91.03(8) y
N2 CR1 CL2 93.84(8) y
N3 CR1 CL1 177.09(8) y
N1 CR1 CL1 89.96(8) y
N4 CR1 CL1 93.34(8) y
N2 CR1 CL1 91.57(8) y
CL2 CR1 CL1 87.82(3) y
LI1 CL1 CR1 89.50(17) y
LI1 CL2 CR1 89.24(17) y
C2 N1 C20 118.3(3) y
C2 N1 CR1 120.8(2) y
C20 N1 CR1 120.1(2) y
C4 N2 C30 117.8(3) y
C4 N2 CR1 119.9(3) y
C30 N2 CR1 121.1(2) y
C12 N3 C40 119.0(3) y
C12 N3 CR1 119.8(2) y
C40 N3 CR1 120.4(2) y
C14 N4 C50 118.1(3) y
C14 N4 CR1 119.2(2) y
C50 N4 CR1 121.8(2) y
C63 O1 C60 108.8(4) y
C63 O1 LI1 122.5(3) y
C60 O1 LI1 127.2(3) y
C70 O2 C73 108.4(4) y
C70 O2 LI1 119.9(4) y
C73 O2 LI1 131.2(4) y
O2 LI1 O1 107.3(3) y
O2 LI1 CL1 109.8(3) y
O1 LI1 CL1 116.1(4) y
O2 LI1 CL2 120.5(4) y
O1 LI1 CL2 109.8(3) y
CL1 LI1 CL2 93.4(2) y
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 122.1(3) y
N1 C2 C1 120.6(3) y
C3 C2 C1 117.4(3) y
C2 C3 C4 125.4(3) y
C2 C3 H3A 117.3 ?
C4 C3 H3A 117.3 ?
N2 C4 C3 122.4(3) y
N2 C4 C5 121.5(4) y
C3 C4 C5 116.1(3) y
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C12 C11 H11A 109.5 ?
C12 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C12 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
N3 C12 C13 122.3(3) y
N3 C12 C11 119.8(3) y
C13 C12 C11 117.9(3) y
C12 C13 C14 125.6(3) y
C12 C13 H13A 117.2 ?
C14 C13 H13A 117.2 ?
N4 C14 C13 122.2(3) y
N4 C14 C15 120.8(3) y
C13 C14 C15 117.0(3) y
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C21B C20 N1 120.8(4) y
C21B C20 C21A 14.9(3) y
N1 C20 C21A 108.9(4) y
C21B C20 H20A 96.2 ?
N1 C20 H20A 109.9 ?
C21A C20 H20A 109.9 ?
C21B C20 H20B 110.5 ?
N1 C20 H20B 109.9 ?
C21A C20 H20B 109.9 ?
H20A C20 H20B 108.3 ?
C22A C21A C26A 118.8(7) y
C22A C21A C20 125.2(6) y
C26A C21A C20 116.1(7) y
C21A C22A C23A 121.5(8) y
C21A C22A H22A 119.2 ?
C23A C22A H22A 119.2 ?
C24A C23A C22A 120.6(9) y
C24A C23A H23A 119.7 ?
C22A C23A H23A 119.7 ?
C23A C24A C25A 119.9(7) y
C23A C24A H24A 120.0 ?
C25A C24A H24A 120.0 ?
C26A C25A C24A 116.3(6) y
C26A C25A H25A 121.8 ?
C24A C25A H25A 121.8 ?
C25A C26A C21A 122.6(8) y
C25A C26A H26A 118.7 ?
C21A C26A H26A 118.7 ?
C22B C21B C26B 118.4(7) y
C22B C21B C20 117.4(6) y
C26B C21B C20 124.0(8) y
C21B C22B C23B 122.8(9) y
C21B C22B H22B 118.6 ?
C23B C22B H22B 118.6 ?
C24B C23B C22B 118.7(10) y
C24B C23B H23C 120.7 ?
C22B C23B H23C 120.7 ?
C23B C24B C25B 119.8(7) y
C23B C24B H24B 120.1 ?
C25B C24B H24B 120.1 ?
C26B C25B C24B 118.7(7) y
C26B C25B H25B 120.6 ?
C24B C25B H25B 120.6 ?
C25B C26B C21B 121.1(9) y
C25B C26B H26B 119.4 ?
C21B C26B H26B 119.4 ?
N2 C30 C31 117.2(3) y
N2 C30 H30A 108.0 ?
C31 C30 H30A 108.0 ?
N2 C30 H30B 108.0 ?
C31 C30 H30B 108.0 ?
H30A C30 H30B 107.2 ?
C32A C31 C36A 118.6(6) y
C32A C31 C36B 114.8(5) y
C36A C31 C36B 12.4(6) y
C32A C31 C32B 33.5(6) y
C36A C31 C32B 119.7(7) y
C36B C31 C32B 124.0(6) y
C32A C31 C30 122.1(4) y
C36A C31 C30 118.0(5) y
C36B C31 C30 117.6(4) y
C32B C31 C30 117.4(6) y
C31 C32A C33A 121.4(7) y
C31 C32A H32A 119.3 ?
C33A C32A H32A 119.3 ?
C34A C33A C32A 118.2(9) y
C34A C33A H33A 120.9 ?
C32A C33A H33A 120.9 ?
C33A C34A C35A 123.0(9) y
C33A C34A H34A 118.5 ?
C35A C34A H34A 118.5 ?
C34A C35A C36A 115.1(9) y
C34A C35A H35B 122.4 ?
C36A C35A H35B 122.4 ?
C31 C36A C35A 121.8(8) y
C31 C36A H36A 119.1 ?
C35A C36A H36A 119.1 ?
C33B C32B C31 122.6(12) y
C33B C32B H32B 118.7 ?
C31 C32B H32B 118.7 ?
C34B C33B C32B 113.3(14) y
C34B C33B H33B 123.3 ?
C32B C33B H33B 123.3 ?
C35B C34B C33B 122.9(16) y
C35B C34B H34B 118.5 ?
C33B C34B H34B 118.5 ?
C34B C35B C36B 125.2(15) y
C34B C35B H35A 117.4 ?
C36B C35B H35A 117.4 ?
C31 C36B C35B 108.6(9) y
C31 C36B H36B 125.7 ?
C35B C36B H36B 125.7 ?
N3 C40 C41 114.7(3) y
N3 C40 H40A 108.6 ?
C41 C40 H40A 108.6 ?
N3 C40 H40B 108.6 ?
C41 C40 H40B 108.6 ?
H40A C40 H40B 107.6 ?
C46 C41 C42 118.5(3) y
C46 C41 C40 122.6(3) y
C42 C41 C40 118.9(3) y
C43 C42 C41 120.6(4) y
C43 C42 H42A 119.7 ?
C41 C42 H42A 119.7 ?
C44 C43 C42 120.6(3) y
C44 C43 H43A 119.7 ?
C42 C43 H43A 119.7 ?
C43 C44 C45 119.7(3) y
C43 C44 H44A 120.2 ?
C45 C44 H44A 120.2 ?
C44 C45 C46 119.6(4) y
C44 C45 H45A 120.2 ?
C46 C45 H45A 120.2 ?
C41 C46 C45 121.1(3) y
C41 C46 H46A 119.5 ?
C45 C46 H46A 119.5 ?
N4 C50 C51 115.6(3) y
N4 C50 H50A 108.4 ?
C51 C50 H50A 108.4 ?
N4 C50 H50B 108.4 ?
C51 C50 H50B 108.4 ?
H50A C50 H50B 107.5 ?
C56 C51 C52 117.2(4) y
C56 C51 C50 120.5(4) y
C52 C51 C50 122.2(3) y
C51 C52 C53 121.5(4) y
C51 C52 H52A 119.2 ?
C53 C52 H52A 119.2 ?
C54 C53 C52 120.8(5) y
C54 C53 H53A 119.6 ?
C52 C53 H53A 119.6 ?
C55 C54 C53 119.0(5) y
C55 C54 H54A 120.5 ?
C53 C54 H54A 120.5 ?
C54 C55 C56 120.8(5) y
C54 C55 H55A 119.6 ?
C56 C55 H55A 119.6 ?
C51 C56 C55 120.6(5) y
C51 C56 H56A 119.7 ?
C55 C56 H56A 119.7 ?
O1 C60 C61 108.0(4) y
O1 C60 H60A 110.1 ?
C61 C60 H60A 110.1 ?
O1 C60 H60B 110.1 ?
C61 C60 H60B 110.1 ?
H60A C60 H60B 108.4 ?
C60 C61 C62 103.2(4) y
C60 C61 H61A 111.1 ?
C62 C61 H61A 111.1 ?
C60 C61 H61B 111.1 ?
C62 C61 H61B 111.1 ?
H61A C61 H61B 109.1 ?
C63 C62 C61 105.1(4) y
C63 C62 H62A 110.7 ?
C61 C62 H62A 110.7 ?
C63 C62 H62B 110.7 ?
C61 C62 H62B 110.7 ?
H62A C62 H62B 108.8 ?
O1 C63 C62 107.5(4) y
O1 C63 H63A 110.2 ?
C62 C63 H63A 110.2 ?
O1 C63 H63B 110.2 ?
C62 C63 H63B 110.2 ?
H63A C63 H63B 108.5 ?
O2 C70 C71A 97.7(9) y
O2 C70 C71B 109.1(7) y
C71A C70 C71B 32.0(8) y
O2 C70 H70A 112.2 ?
C71A C70 H70A 112.2 ?
C71B C70 H70A 128.6 ?
O2 C70 H70B 112.2 ?
C71A C70 H70B 112.2 ?
C71B C70 H70B 80.3 ?
H70A C70 H70B 109.8 ?
C70 C71A C72A 101.2(10) y
C70 C71A H71A 111.5 ?
C72A C71A H71A 111.5 ?
C70 C71A H71B 111.5 ?
C72A C71A H71B 111.5 ?
H71A C71A H71B 109.3 ?
C73 C72A C71A 97.9(9) y
C73 C72A H72A 112.2 ?
C71A C72A H72A 112.2 ?
C73 C72A H72B 112.2 ?
C71A C72A H72B 112.2 ?
H72A C72A H72B 109.8 ?
C70 C71B C72B 99.2(10) y
C70 C71B H71C 111.9 ?
C72B C71B H71C 111.9 ?
C70 C71B H71D 111.9 ?
C72B C71B H71D 111.9 ?
H71C C71B H71D 109.6 ?
C73 C72B C71B 99.4(10) y
C73 C72B H72C 111.9 ?
C71B C72B H72C 111.9 ?
C73 C72B H72D 111.9 ?
C71B C72B H72D 111.9 ?
H72C C72B H72D 109.6 ?
O2 C73 C72A 107.2(6) y
O2 C73 C72B 99.1(8) y
C72A C73 C72B 20.2(12) y
O2 C73 H73A 110.3 ?
C72A C73 H73A 110.3 ?
C72B C73 H73A 130.2 ?
O2 C73 H73B 110.3 ?
C72A C73 H73B 110.3 ?
C72B C73 H73B 97.0 ?
H73A C73 H73B 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N3 2.016(3) y
Cr1 N1 2.021(3) y
Cr1 N4 2.057(3) y
Cr1 N2 2.060(3) y
Cr1 Cl2 2.4220(9) y
Cr1 Cl1 2.4304(9) y
Cl1 Li1 2.302(7) y
Cl2 Li1 2.321(7) y
N1 C2 1.322(4) y
N1 C20 1.467(4) y
N2 C4 1.328(5) y
N2 C30 1.467(5) y
N3 C12 1.332(4) y
N3 C40 1.458(4) y
N4 C14 1.332(4) y
N4 C50 1.467(4) y
O1 C63 1.392(6) y
O1 C60 1.416(5) y
O1 Li1 1.938(7) y
O2 C70 1.383(7) y
O2 C73 1.430(6) y
O2 Li1 1.916(8) y
C1 C2 1.513(5) y
C1 H1a 0.9800 ?
C1 H1b 0.9800 ?
C1 H1c 0.9800 ?
C2 C3 1.399(5) y
C3 C4 1.404(6) y
C3 H3a 0.9500 ?
C4 C5 1.508(5) y
C5 H5a 0.9800 ?
C5 H5b 0.9800 ?
C5 H5c 0.9800 ?
C11 C12 1.509(5) y
C11 H11a 0.9800 ?
C11 H11b 0.9800 ?
C11 H11c 0.9800 ?
C12 C13 1.389(5) y
C13 C14 1.399(5) y
C13 H13a 0.9500 ?
C14 C15 1.504(5) y
C15 H15a 0.9800 ?
C15 H15b 0.9800 ?
C15 H15c 0.9800 ?
C20 C21b 1.432(7) y
C20 C21a 1.609(8) y
C20 H20a 0.9900 ?
C20 H20b 0.9900 ?
C21a C22a 1.349(11) y
C21a C26a 1.401(9) y
C22a C23a 1.395(9) y
C22a H22a 0.9500 ?
C23a C24a 1.372(11) y
C23a H23a 0.9500 ?
C24a C25a 1.443(10) y
C24a H24a 0.9500 ?
C25a C26a 1.400(10) y
C25a H25a 0.9500 ?
C26a H26a 0.9500 ?
C21b C22b 1.371(11) y
C21b C26b 1.369(10) y
C22b C23b 1.379(10) y
C22b H22b 0.9500 ?
C23b C24b 1.339(12) y
C23b H23c 0.9500 ?
C24b C25b 1.448(11) y
C24b H24b 0.9500 ?
C25b C26b 1.361(10) y
C25b H25b 0.9500 ?
C26b H26b 0.9500 ?
C30 C31 1.502(5) y
C30 H30a 0.9900 ?
C30 H30b 0.9900 ?
C31 C32a 1.361(7) y
C31 C36a 1.395(8) y
C31 C36b 1.428(5) y
C31 C32b 1.437(10) y
C32a C33a 1.406(10) y
C32a H32a 0.9500 ?
C33a C34a 1.379(10) y
C33a H33a 0.9500 ?
C34a C35a 1.395(11) y
C34a H34a 0.9500 ?
C35a C36a 1.428(10) y
C35a H35b 0.9500 ?
C36a H36a 0.9500 ?
C32b C33b 1.403(13) y
C32b H32b 0.9500 ?
C33b C34b 1.394(14) y
C33b H33b 0.9500 ?
C34b C35b 1.387(14) y
C34b H34b 0.9500 ?
C35b C36b 1.454(13) y
C35b H35a 0.9500 ?
C36b H36b 0.9500 ?
C40 C41 1.525(4) y
C40 H40a 0.9900 ?
C40 H40b 0.9900 ?
C41 C46 1.372(5) y
C41 C42 1.388(5) y
C42 C43 1.382(5) y
C42 H42a 0.9500 ?
C43 C44 1.369(6) y
C43 H43a 0.9500 ?
C44 C45 1.378(6) y
C44 H44a 0.9500 ?
C45 C46 1.398(5) y
C45 H45a 0.9500 ?
C46 H46a 0.9500 ?
C50 C51 1.519(5) y
C50 H50a 0.9900 ?
C50 H50b 0.9900 ?
C51 C56 1.372(6) y
C51 C52 1.374(6) y
C52 C53 1.381(6) y
C52 H52a 0.9500 ?
C53 C54 1.350(7) y
C53 H53a 0.9500 ?
C54 C55 1.350(9) y
C54 H54a 0.9500 ?
C55 C56 1.400(8) y
C55 H55a 0.9500 ?
C56 H56a 0.9500 ?
C60 C61 1.465(7) y
C60 H60a 0.9900 ?
C60 H60b 0.9900 ?
C61 C62 1.528(7) y
C61 H61a 0.9900 ?
C61 H61b 0.9900 ?
C62 C63 1.508(8) y
C62 H62a 0.9900 ?
C62 H62b 0.9900 ?
C63 H63a 0.9900 ?
C63 H63b 0.9900 ?
C70 C71a 1.498(15) y
C70 C71b 1.517(13) y
C70 H70a 0.9900 ?
C70 H70b 0.9900 ?
C71a C72a 1.561(16) y
C71a H71a 0.9900 ?
C71a H71b 0.9900 ?
C72a C73 1.501(11) y
C72a H72a 0.9900 ?
C72a H72b 0.9900 ?
C71b C72b 1.541(16) y
C71b H71c 0.9900 ?
C71b H71d 0.9900 ?
C72b C73 1.548(16) y
C72b H72c 0.9900 ?
C72b H72d 0.9900 ?
C73 H73a 0.9900 ?
C73 H73b 0.9900 ?
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_publ_flag
N3 CR1 CL1 LI1 -29.6(17) y
N1 CR1 CL1 LI1 177.88(19) y
N4 CR1 CL1 LI1 -91.89(19) y
N2 CR1 CL1 LI1 92.8(2) y
CL2 CR1 CL1 LI1 -0.99(18) y
N3 CR1 CL2 LI1 179.59(19) y
N1 CR1 CL2 LI1 -26.0(19) y
N4 CR1 CL2 LI1 94.29(19) y
N2 CR1 CL2 LI1 -90.45(19) y
CL1 CR1 CL2 LI1 0.98(18) y
N3 CR1 N1 C2 42.9(3) y
N4 CR1 N1 C2 128.2(3) y
N2 CR1 N1 C2 -46.9(3) y
CL2 CR1 N1 C2 -111.5(18) y
CL1 CR1 N1 C2 -138.4(3) y
N3 CR1 N1 C20 -126.6(2) y
N4 CR1 N1 C20 -41.3(2) y
N2 CR1 N1 C20 143.6(2) y
CL2 CR1 N1 C20 79(2) y
CL1 CR1 N1 C20 52.0(2) y
N3 CR1 N2 C4 -47.8(2) y
N1 CR1 N2 C4 44.8(2) y
N4 CR1 N2 C4 -1.8(10) y
CL2 CR1 N2 C4 -137.5(2) y
CL1 CR1 N2 C4 134.6(2) y
N3 CR1 N2 C30 119.1(2) y
N1 CR1 N2 C30 -148.2(2) y
N4 CR1 N2 C30 165.2(8) y
CL2 CR1 N2 C30 29.5(2) y
CL1 CR1 N2 C30 -58.4(2) y
N1 CR1 N3 C12 42.6(3) y
N4 CR1 N3 C12 -47.4(3) y
N2 CR1 N3 C12 127.7(3) y
CL2 CR1 N3 C12 -138.5(2) y
CL1 CR1 N3 C12 -109.9(17) y
N1 CR1 N3 C40 -127.2(2) y
N4 CR1 N3 C40 142.8(2) y
N2 CR1 N3 C40 -42.1(2) y
CL2 CR1 N3 C40 51.8(2) y
CL1 CR1 N3 C40 80.4(18) y
N3 CR1 N4 C14 46.1(2) y
N1 CR1 N4 C14 -46.5(2) y
N2 CR1 N4 C14 -0.2(10) y
CL2 CR1 N4 C14 135.6(2) y
CL1 CR1 N4 C14 -136.5(2) y
N3 CR1 N4 C50 -144.7(2) y
N1 CR1 N4 C50 122.7(2) y
N2 CR1 N4 C50 169.1(8) y
CL2 CR1 N4 C50 -55.1(2) y
CL1 CR1 N4 C50 32.7(2) y
C70 O2 LI1 O1 48.4(7) y
C73 O2 LI1 O1 -122.3(5) y
C70 O2 LI1 CL1 175.3(5) y
C73 O2 LI1 CL1 4.7(6) y
C70 O2 LI1 CL2 -78.1(6) y
C73 O2 LI1 CL2 111.2(5) y
C63 O1 LI1 O2 69.0(6) y
C60 O1 LI1 O2 -95.7(5) y
C63 O1 LI1 CL1 -54.2(6) y
C60 O1 LI1 CL1 141.1(4) y
C63 O1 LI1 CL2 -158.5(5) y
C60 O1 LI1 CL2 36.8(5) y
CR1 CL1 LI1 O2 125.2(3) y
CR1 CL1 LI1 O1 -113.0(3) y
CR1 CL1 LI1 CL2 1.03(19) y
CR1 CL2 LI1 O2 -116.4(3) y
CR1 CL2 LI1 O1 118.2(3) y
CR1 CL2 LI1 CL1 -1.04(19) y
C20 N1 C2 C3 -163.8(3) y
CR1 N1 C2 C3 26.5(4) y
C20 N1 C2 C1 15.1(5) y
CR1 N1 C2 C1 -154.6(3) y
N1 C2 C3 C4 15.6(5) y
C1 C2 C3 C4 -163.3(3) y
C30 N2 C4 C3 169.8(3) y
CR1 N2 C4 C3 -22.7(4) y
C30 N2 C4 C5 -8.8(5) y
CR1 N2 C4 C5 158.6(3) y
C2 C3 C4 N2 -17.1(5) y
C2 C3 C4 C5 161.6(4) y
C40 N3 C12 C13 -163.6(3) y
CR1 N3 C12 C13 26.6(4) y
C40 N3 C12 C11 16.1(4) y
CR1 N3 C12 C11 -153.8(3) y
N3 C12 C13 C14 15.8(5) y
C11 C12 C13 C14 -163.8(3) y
C50 N4 C14 C13 166.6(3) y
CR1 N4 C14 C13 -23.8(4) y
C50 N4 C14 C15 -12.9(4) y
CR1 N4 C14 C15 156.7(3) y
C12 C13 C14 N4 -16.8(5) y
C12 C13 C14 C15 162.7(3) y
C2 N1 C20 C21B 64.4(6) y
CR1 N1 C20 C21B -125.8(5) y
C2 N1 C20 C21A 74.4(4) y
CR1 N1 C20 C21A -115.8(4) y
C21B C20 C21A C22A 164(2) y
N1 C20 C21A C22A 19.2(8) y
C21B C20 C21A C26A -17.3(15) y
N1 C20 C21A C26A -161.9(5) y
C26A C21A C22A C23A -1.6(11) y
C20 C21A C22A C23A 177.2(6) y
C21A C22A C23A C24A -0.6(12) y
C22A C23A C24A C25A 4.3(11) y
C23A C24A C25A C26A -5.7(10) y
C24A C25A C26A C21A 3.6(10) y
C22A C21A C26A C25A -0.1(11) y
C20 C21A C26A C25A -179.0(6) y
N1 C20 C21B C22B 34.9(9) y
C21A C20 C21B C22B -4.7(15) y
N1 C20 C21B C26B -149.9(6) y
C21A C20 C21B C26B 170(2) y
C26B C21B C22B C23B -1.8(12) y
C20 C21B C22B C23B 173.6(7) y
C21B C22B C23B C24B -3.2(13) y
C22B C23B C24B C25B 7.0(12) y
C23B C24B C25B C26B -6.0(11) y
C24B C25B C26B C21B 1.0(12) y
C22B C21B C26B C25B 2.8(12) y
C20 C21B C26B C25B -172.3(7) y
C4 N2 C30 C31 -68.1(4) y
CR1 N2 C30 C31 124.7(3) y
N2 C30 C31 C32A -52.2(7) y
N2 C30 C31 C36A 141.3(8) y
N2 C30 C31 C36B 155.3(4) y
N2 C30 C31 C32B -13.7(10) y
C36A C31 C32A C33A -5.1(13) y
C36B C31 C32A C33A -18.3(11) y
C32B C31 C32A C33A 96.4(14) y
C30 C31 C32A C33A -171.5(7) y
C31 C32A C33A C34A 10.2(15) y
C32A C33A C34A C35A -2.5(17) y
C33A C34A C35A C36A -9.4(19) y
C32A C31 C36A C35A -7.9(17) y
C36B C31 C36A C35A 68(2) y
C32B C31 C36A C35A -46.4(17) y
C30 C31 C36A C35A 159.1(10) y
C34A C35A C36A C31 14.7(19) y
C32A C31 C32B C33B -73.1(19) y
C36A C31 C32B C33B 25(2) y
C36B C31 C32B C33B 11(2) y
C30 C31 C32B C33B 179.3(16) y
C31 C32B C33B C34B -14(3) y
C32B C33B C34B C35B 1(4) y
C33B C34B C35B C36B 16(5) y
C32A C31 C36B C35B 41.9(12) y
C36A C31 C36B C35B -69(2) y
C32B C31 C36B C35B 4.6(15) y
C30 C31 C36B C35B -163.6(12) y
C34B C35B C36B C31 -18(3) y
C12 N3 C40 C41 70.6(4) y
CR1 N3 C40 C41 -119.6(3) y
N3 C40 C41 C46 9.7(5) y
N3 C40 C41 C42 -171.2(3) y
C46 C41 C42 C43 1.4(5) y
C40 C41 C42 C43 -177.7(3) y
C41 C42 C43 C44 -0.8(6) y
C42 C43 C44 C45 -0.1(6) y
C43 C44 C45 C46 0.4(6) y
C42 C41 C46 C45 -1.1(5) y
C40 C41 C46 C45 178.0(3) y
C44 C45 C46 C41 0.2(6) y
C14 N4 C50 C51 -67.1(4) y
CR1 N4 C50 C51 123.6(3) y
N4 C50 C51 C56 148.8(5) y
N4 C50 C51 C52 -34.8(6) y
C56 C51 C52 C53 -2.9(8) y
C50 C51 C52 C53 -179.4(5) y
C51 C52 C53 C54 3.7(9) y
C52 C53 C54 C55 -1.9(10) y
C53 C54 C55 C56 -0.5(12) y
C52 C51 C56 C55 0.5(9) y
C50 C51 C56 C55 177.1(6) y
C54 C55 C56 C51 1.2(12) y
C63 O1 C60 C61 28.2(6) y
LI1 O1 C60 C61 -165.4(4) y
O1 C60 C61 C62 -25.7(6) y
C60 C61 C62 C63 14.6(7) y
C60 O1 C63 C62 -17.8(7) y
LI1 O1 C63 C62 175.0(5) y
C61 C62 C63 O1 1.4(8) y
C73 O2 C70 C71A -45.0(10) y
LI1 O2 C70 C71A 142.4(9) y
C73 O2 C70 C71B -14.2(10) y
LI1 O2 C70 C71B 173.3(8) y
O2 C70 C71A C72A 51.7(15) y
C71B C70 C71A C72A -62.3(13) y
C70 C71A C72A C73 -38.8(17) y
O2 C70 C71B C72B -17.8(16) y
C71A C70 C71B C72B 55.6(13) y
C70 C71B C72B C73 39.7(18) y
C70 O2 C73 C72A 20.5(10) y
LI1 O2 C73 C72A -168.0(8) y
C70 O2 C73 C72B 39.6(11) y
LI1 O2 C73 C72B -149.0(10) y
C71A C72A C73 O2 12.7(15) y
C71A C72A C73 C72B -56.1(17) y
C71B C72B C73 O2 -48.8(16) y
C71B C72B C73 C72A 66.7(19) y
