#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000498.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_7000498
loop_
_publ_author_name
'Redshaw, Carl'
'Homden, Damien'
'Hughes, David L.'
'Wright, Joseph A.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New structural motifs in chromium(iii) calix[4 and 6]arene chemistry
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1231
_journal_page_last               1242
_journal_paper_doi               10.1039/b813313a
_journal_year                    2009
_chemical_formula_moiety         'C54 H72 Cl2 Cr Li N2 O4, 3(C2 H3 N)'
_chemical_formula_structural     '[Cr(di-propyl-calix-4)Cl2.Li(NCMe)2].3(MeCN)'
_chemical_formula_sum            'C60 H81 Cl2 Cr Li N5 O4'
_chemical_formula_weight         1066.14
_chemical_name_common            'Conmpound 7'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)'
_symmetry_space_group_name_H-M   'B -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.354(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                96.853(2)
_cell_formula_units_Z            4
_cell_length_a                   13.7888(3)
_cell_length_b                   20.6256(4)
_cell_length_c                   21.5347(4)
_cell_measurement_temperature    140(1)
_cell_volume                     5950.2(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
;
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39496
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-grey
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         13465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                8815
_reflns_number_total             13465
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813313a.txt
_cod_data_source_block           7
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-B 1'
_cod_database_code               7000498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, z+1/2'
'-x, -y, -z'
'-x+1/2, -y, -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 0.27581(3) 0.219359(19) 0.563037(18) 0.01925(11) Uani 1 1 d . . .
Cl1 Cl 0.11398(5) 0.16497(3) 0.54825(3) 0.03420(18) Uani 1 1 d . . .
Cl2 Cl 0.26842(6) 0.22500(4) 0.45582(3) 0.03741(19) Uani 1 1 d . . .
C103 C 0.0489(3) 0.4059(2) 0.4727(2) 0.0869(17) Uani 1 1 d . . .
H10A H 0.0587 0.4429 0.4485 0.130 Uiso 1 1 calc R . .
H10B H 0.0144 0.4173 0.5057 0.130 Uiso 1 1 calc R . .
H10C H 0.0101 0.3698 0.4455 0.130 Uiso 1 1 calc R . .
C102 C 0.1495(3) 0.38655(19) 0.5021(2) 0.0807(16) Uani 1 1 d . . .
H10D H 0.1852 0.3765 0.4688 0.097 Uiso 1 1 calc R . .
H10E H 0.1886 0.4230 0.5298 0.097 Uiso 1 1 calc R . .
C101 C 0.1378(2) 0.33084(16) 0.53780(15) 0.0407(8) Uani 1 1 d . . .
H10F H 0.1018 0.2943 0.5089 0.049 Uiso 1 1 calc R . .
H10G H 0.0964 0.3403 0.5681 0.049 Uiso 1 1 calc R . .
O1 O 0.22929(12) 0.30995(8) 0.57250(8) 0.0222(4) Uani 1 1 d . . .
C11 C 0.28232(18) 0.35316(12) 0.62491(11) 0.0197(5) Uani 1 1 d . . .
C12 C 0.25313(18) 0.34949(12) 0.68291(12) 0.0194(5) Uani 1 1 d . . .
C13 C 0.30829(18) 0.39176(12) 0.73353(11) 0.0199(5) Uani 1 1 d . . .
H13 H 0.2897 0.3905 0.7728 0.024 Uiso 1 1 calc R . .
C14 C 0.38989(18) 0.43559(12) 0.72759(12) 0.0207(5) Uani 1 1 d . . .
C141 C 0.4507(2) 0.48275(13) 0.78230(12) 0.0266(6) Uani 1 1 d . . .
C142 C 0.5542(2) 0.46179(17) 0.80155(16) 0.0466(9) Uani 1 1 d . . .
H14A H 0.5928 0.4913 0.8359 0.070 Uiso 1 1 calc R . .
H14B H 0.5869 0.4627 0.7660 0.070 Uiso 1 1 calc R . .
H14C H 0.5478 0.4181 0.8149 0.070 Uiso 1 1 calc R . .
C143 C 0.4616(3) 0.55241(14) 0.76105(16) 0.0453(8) Uani 1 1 d . . .
H14D H 0.5002 0.5819 0.7955 0.068 Uiso 1 1 calc R . .
H14E H 0.3969 0.5657 0.7487 0.068 Uiso 1 1 calc R . .
H14F H 0.4948 0.5533 0.7256 0.068 Uiso 1 1 calc R . .
C144 C 0.4000(2) 0.48470(16) 0.83970(13) 0.0369(7) Uani 1 1 d . . .
H14G H 0.4404 0.5147 0.8730 0.055 Uiso 1 1 calc R . .
H14H H 0.3921 0.4417 0.8544 0.055 Uiso 1 1 calc R . .
H14I H 0.3358 0.4989 0.8276 0.055 Uiso 1 1 calc R . .
C15 C 0.41782(19) 0.43482(12) 0.66846(12) 0.0213(5) Uani 1 1 d . . .
H15 H 0.4737 0.4628 0.6639 0.026 Uiso 1 1 calc R . .
C16 C 0.36561(18) 0.39402(11) 0.61633(11) 0.0193(5) Uani 1 1 d . . .
C17 C 0.4003(2) 0.39549(13) 0.55367(12) 0.0245(6) Uani 1 1 d . . .
H17A H 0.3433 0.3798 0.5201 0.029 Uiso 1 1 calc R . .
H17B H 0.4211 0.4409 0.5475 0.029 Uiso 1 1 calc R . .
O2 O 0.40872(12) 0.26392(8) 0.58727(7) 0.0174(3) Uani 1 1 d . . .
C21 C 0.47786(18) 0.29032(12) 0.55658(11) 0.0199(5) Uani 1 1 d . . .
C22 C 0.4839(2) 0.35673(12) 0.54507(12) 0.0240(6) Uani 1 1 d . . .
C23 C 0.5619(2) 0.38440(14) 0.51895(15) 0.0384(7) Uani 1 1 d . . .
H23 H 0.5668 0.4288 0.5126 0.046 Uiso 1 1 calc R . .
C24 C 0.6330(2) 0.34824(15) 0.50186(18) 0.0473(9) Uani 1 1 d . . .
C241 C 0.7145(4) 0.38077(18) 0.4700(3) 0.0870(18) Uani 1 1 d . . .
C242 C 0.7691(3) 0.33308(19) 0.4408(2) 0.0744(14) Uani 1 1 d . . .
H24A H 0.7221 0.2995 0.4148 0.112 Uiso 1 1 calc R . .
H24B H 0.8104 0.3135 0.4736 0.112 Uiso 1 1 calc R . .
H24C H 0.8100 0.3554 0.4151 0.112 Uiso 1 1 calc R . .
C243 C 0.7756(4) 0.4347(2) 0.5108(3) 0.107(2) Uani 1 1 d . . .
H24D H 0.7335 0.4622 0.5274 0.161 Uiso 1 1 calc R . .
H24E H 0.8163 0.4598 0.4868 0.161 Uiso 1 1 calc R . .
H24F H 0.8176 0.4178 0.5452 0.161 Uiso 1 1 calc R . .
C244 C 0.6608(5) 0.4131(3) 0.4073(3) 0.119(3) Uani 1 1 d . . .
H24G H 0.6195 0.3793 0.3782 0.179 Uiso 1 1 calc R . .
H24H H 0.7108 0.4346 0.3871 0.179 Uiso 1 1 calc R . .
H24I H 0.6205 0.4445 0.4197 0.179 Uiso 1 1 calc R . .
C25 C 0.6239(2) 0.28192(14) 0.51284(16) 0.0390(7) Uani 1 1 d . . .
H25 H 0.6705 0.2566 0.5019 0.047 Uiso 1 1 calc R . .
C26 C 0.54736(19) 0.25251(12) 0.53953(12) 0.0230(5) Uani 1 1 d . . .
C27 C 0.53269(19) 0.17883(12) 0.54256(12) 0.0226(5) Uani 1 1 d . . .
H27A H 0.5918 0.1622 0.5334 0.027 Uiso 1 1 calc R . .
H27B H 0.4775 0.1605 0.5088 0.027 Uiso 1 1 calc R . .
C303 C 0.3093(2) -0.01508(14) 0.44155(14) 0.0396(7) Uani 1 1 d . . .
H30A H 0.3516 -0.0295 0.4143 0.059 Uiso 1 1 calc R . .
H30B H 0.2466 -0.0084 0.4163 0.059 Uiso 1 1 calc R . .
H30C H 0.2984 -0.0478 0.4703 0.059 Uiso 1 1 calc R . .
C302 C 0.3592(2) 0.04900(14) 0.47918(14) 0.0347(7) Uani 1 1 d . . .
H30D H 0.4229 0.0425 0.5043 0.042 Uiso 1 1 calc R . .
H30E H 0.3712 0.0820 0.4502 0.042 Uiso 1 1 calc R . .
C301 C 0.2943(2) 0.07208(14) 0.52178(14) 0.0335(7) Uani 1 1 d . . .
H30F H 0.2313 0.0790 0.4959 0.040 Uiso 1 1 calc R . .
H30G H 0.2806 0.0379 0.5492 0.040 Uiso 1 1 calc R . .
O3 O 0.33710(13) 0.13257(8) 0.56137(8) 0.0217(4) Uani 1 1 d . . .
C31 C 0.4178(2) 0.12845(12) 0.61140(11) 0.0219(5) Uani 1 1 d . . .
C32 C 0.5127(2) 0.15263(12) 0.60390(11) 0.0230(5) Uani 1 1 d . . .
C33 C 0.5908(2) 0.15214(13) 0.65441(13) 0.0364(7) Uani 1 1 d . . .
H33 H 0.6550 0.1679 0.6499 0.044 Uiso 1 1 calc R . .
C34 C 0.5769(3) 0.12872(15) 0.71225(14) 0.0505(10) Uani 1 1 d . . .
C341 C 0.6669(4) 0.12875(18) 0.76565(18) 0.0850(18) Uani 1 1 d . . .
C342 C 0.7150(4) 0.19950(18) 0.78570(18) 0.0752(15) Uani 1 1 d . . .
H34A H 0.6679 0.2239 0.8010 0.113 Uiso 1 1 calc R . .
H34B H 0.7346 0.2192 0.7499 0.113 Uiso 1 1 calc R . .
H34C H 0.7725 0.1998 0.8188 0.113 Uiso 1 1 calc R . .
C343 C 0.7421(4) 0.0896(2) 0.7411(3) 0.134(3) Uani 1 1 d . . .
H34D H 0.7121 0.0452 0.7289 0.202 Uiso 1 1 calc R . .
H34E H 0.8000 0.0903 0.7740 0.202 Uiso 1 1 calc R . .
H34F H 0.7612 0.1090 0.7050 0.202 Uiso 1 1 calc R . .
C344 C 0.6358(6) 0.0981(2) 0.8243(2) 0.139(3) Uani 1 1 d . . .
H34G H 0.6071 0.0533 0.8128 0.208 Uiso 1 1 calc R . .
H34H H 0.5878 0.1222 0.8388 0.208 Uiso 1 1 calc R . .
H34I H 0.6935 0.0999 0.8576 0.208 Uiso 1 1 calc R . .
C35 C 0.4803(4) 0.10688(15) 0.71742(13) 0.0541(12) Uani 1 1 d . . .
H35 H 0.4695 0.0912 0.7555 0.065 Uiso 1 1 calc R . .
C36 C 0.3986(3) 0.10715(13) 0.66863(13) 0.0363(8) Uani 1 1 d . . .
C37 C 0.2943(3) 0.08508(14) 0.67861(17) 0.0541(11) Uani 1 1 d . . .
H37A H 0.2960 0.0459 0.7013 0.065 Uiso 1 1 calc R . .
H37B H 0.2515 0.0730 0.6373 0.065 Uiso 1 1 calc R . .
O4 O 0.29693(12) 0.21912(8) 0.65365(7) 0.0186(4) Uani 1 1 d . . .
C41 C 0.2419(2) 0.19744(12) 0.69502(11) 0.0228(5) Uani 1 1 d . . .
C42 C 0.2464(3) 0.13442(13) 0.71459(14) 0.0410(8) Uani 1 1 d . . .
C43 C 0.1970(3) 0.11525(15) 0.76246(17) 0.0610(12) Uani 1 1 d . . .
H43 H 0.2008 0.0734 0.7758 0.073 Uiso 1 1 calc R . .
C44 C 0.1421(3) 0.15604(14) 0.79114(15) 0.0466(9) Uani 1 1 d . . .
C441 C 0.0894(4) 0.13247(16) 0.8441(2) 0.0742(15) Uani 1 1 d . . .
C442 C 0.1680(5) 0.1249(3) 0.9018(2) 0.124(3) Uani 1 1 d . . .
H44A H 0.1362 0.1101 0.9353 0.185 Uiso 1 1 calc R . .
H44B H 0.2082 0.1664 0.9155 0.185 Uiso 1 1 calc R . .
H44C H 0.2094 0.0935 0.8910 0.185 Uiso 1 1 calc R . .
C443 C 0.0243(5) 0.06601(18) 0.8211(3) 0.146(3) Uani 1 1 d . . .
H44D H -0.0093 0.0515 0.8540 0.218 Uiso 1 1 calc R . .
H44E H 0.0658 0.0342 0.8113 0.218 Uiso 1 1 calc R . .
H44F H -0.0240 0.0710 0.7839 0.218 Uiso 1 1 calc R . .
C444 C 0.0210(3) 0.18055(16) 0.86246(18) 0.0664(13) Uani 1 1 d . . .
H44G H -0.0111 0.1637 0.8951 0.100 Uiso 1 1 calc R . .
H44H H -0.0285 0.1860 0.8260 0.100 Uiso 1 1 calc R . .
H44I H 0.0598 0.2221 0.8778 0.100 Uiso 1 1 calc R . .
C45 C 0.1354(2) 0.21733(13) 0.76862(12) 0.0288(6) Uani 1 1 d . . .
H45 H 0.0973 0.2451 0.7860 0.035 Uiso 1 1 calc R . .
C46 C 0.18391(19) 0.23879(12) 0.72071(12) 0.0218(5) Uani 1 1 d . . .
C47 C 0.16449(19) 0.30256(13) 0.69250(12) 0.0244(6) Uani 1 1 d . . .
H47A H 0.1290 0.3258 0.7195 0.029 Uiso 1 1 calc R . .
H47B H 0.1200 0.2920 0.6516 0.029 Uiso 1 1 calc R . .
Li1 Li 0.4324(4) 0.2658(2) 0.6822(2) 0.0296(10) Uani 1 1 d . . .
N1 N 0.4420(2) 0.25658(13) 0.78096(12) 0.0428(7) Uani 1 1 d . . .
C51 C 0.4481(3) 0.23739(15) 0.82951(15) 0.0468(9) Uani 1 1 d . . .
C52 C 0.4564(4) 0.2116(2) 0.89208(18) 0.0825(15) Uani 1 1 d . . .
H52A H 0.5252 0.2096 0.9097 0.124 Uiso 1 1 calc R . .
H52B H 0.4197 0.1685 0.8878 0.124 Uiso 1 1 calc R . .
H52C H 0.4297 0.2399 0.9197 0.124 Uiso 1 1 calc R . .
N2 N 0.5758(2) 0.31729(13) 0.69663(12) 0.0370(6) Uani 1 1 d . . .
C61 C 0.6446(2) 0.35249(15) 0.69430(14) 0.0356(7) Uani 1 1 d . . .
C62 C 0.7309(3) 0.39801(19) 0.6909(2) 0.0610(11) Uani 1 1 d . . .
H62A H 0.7117 0.4302 0.6621 0.092 Uiso 1 1 calc R . .
H62B H 0.7795 0.3748 0.6759 0.092 Uiso 1 1 calc R . .
H62C H 0.7591 0.4194 0.7323 0.092 Uiso 1 1 calc R . .
N7 N 0.3596(3) 0.4572(2) 0.3740(2) 0.0867(12) Uani 1 1 d . . .
C71 C 0.3720(3) 0.4047(2) 0.37110(18) 0.0596(10) Uani 1 1 d . . .
C72 C 0.3927(5) 0.3380(2) 0.3679(2) 0.0896(17) Uani 1 1 d . . .
H72A H 0.4012 0.3254 0.3258 0.134 Uiso 1 1 calc R . .
H72B H 0.3382 0.3098 0.3778 0.134 Uiso 1 1 calc R . .
H72C H 0.4526 0.3344 0.3978 0.134 Uiso 1 1 calc R . .
N8 N 0.5942(5) -0.0328(3) 0.1334(4) 0.075(2) Uani 0.50 1 d P . .
C81 C 0.5512(5) 0.0108(4) 0.1412(3) 0.0466(17) Uani 0.50 1 d P . .
C82 C 0.5000(5) 0.0656(4) 0.1519(3) 0.0487(17) Uani 0.50 1 d P . .
H82A H 0.4553 0.0547 0.1801 0.073 Uiso 0.50 1 calc PR . .
H82B H 0.4628 0.0760 0.1123 0.073 Uiso 0.50 1 calc PR . .
H82C H 0.5475 0.1026 0.1706 0.073 Uiso 0.50 1 calc PR . .
N83 N 0.6268(6) -0.0676(4) 0.0401(5) 0.100(3) Uani 0.50 1 d P . .
C84 C 0.5643(6) -0.0368(4) 0.0403(4) 0.058(2) Uani 0.50 1 d P . .
C85 C 0.4855(6) 0.0023(4) 0.0409(4) 0.063(2) Uani 0.50 1 d P . .
H85A H 0.4510 0.0049 -0.0018 0.095 Uiso 0.50 1 calc PR . .
H85B H 0.5129 0.0455 0.0597 0.095 Uiso 0.50 1 calc PR . .
H85C H 0.4399 -0.0173 0.0652 0.095 Uiso 0.50 1 calc PR . .
N9 N 0.3819(7) 0.2724(5) 0.1897(5) 0.087(3) Uani 0.50 1 d P A 1
C91 C 0.3967(6) 0.2271(5) 0.1641(5) 0.064(2) Uani 0.50 1 d P A 1
C92 C 0.4187(6) 0.1671(4) 0.1364(4) 0.068(2) Uani 0.50 1 d P A 1
H92A H 0.4194 0.1711 0.0923 0.102 Uiso 0.50 1 calc PR A 1
H92B H 0.3687 0.1319 0.1405 0.102 Uiso 0.50 1 calc PR A 1
H92C H 0.4827 0.1582 0.1578 0.102 Uiso 0.50 1 calc PR A 1
N93 N 0.3891(9) 0.2983(9) 0.1326(10) 0.203(10) Uani 0.50 1 d P B 2
C94 C 0.3807(7) 0.2539(6) 0.1044(7) 0.093(4) Uani 0.50 1 d P B 2
C95 C 0.3665(6) 0.1953(5) 0.0668(5) 0.073(3) Uani 0.50 1 d P B 2
H95A H 0.3411 0.1603 0.0893 0.109 Uiso 0.50 1 calc PR B 2
H95B H 0.4289 0.1865 0.0568 0.109 Uiso 0.50 1 calc PR B 2
H95C H 0.3197 0.1984 0.0283 0.109 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
O2 Cr1 O4 78.90(7) . . ?
O2 Cr1 O1 86.58(7) . . ?
O4 Cr1 O1 87.84(7) . . ?
O2 Cr1 O3 87.55(7) . . ?
O4 Cr1 O3 87.95(7) . . ?
O1 Cr1 O3 173.34(7) . . ?
O2 Cr1 Cl2 94.79(5) . . ?
O4 Cr1 Cl2 173.67(6) . . ?
O1 Cr1 Cl2 92.20(5) . . ?
O3 Cr1 Cl2 91.42(5) . . ?
O2 Cr1 Cl1 172.19(5) . . ?
O4 Cr1 Cl1 93.31(5) . . ?
O1 Cr1 Cl1 92.66(5) . . ?
O3 Cr1 Cl1 92.73(5) . . ?
Cl2 Cr1 Cl1 93.00(3) . . ?
O2 Cr1 Li1 40.06(10) . . ?
O4 Cr1 Li1 38.84(10) . . ?
O1 Cr1 Li1 85.83(10) . . ?
O3 Cr1 Li1 87.66(10) . . ?
Cl2 Cr1 Li1 134.85(9) . . ?
Cl1 Cr1 Li1 132.14(9) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C101 C102 C103 111.1(4) . . ?
C101 C102 H10D 109.4 . . ?
C103 C102 H10D 109.4 . . ?
C101 C102 H10E 109.4 . . ?
C103 C102 H10E 109.4 . . ?
H10D C102 H10E 108.0 . . ?
C102 C101 O1 116.6(3) . . ?
C102 C101 H10F 108.1 . . ?
O1 C101 H10F 108.1 . . ?
C102 C101 H10G 108.1 . . ?
O1 C101 H10G 108.1 . . ?
H10F C101 H10G 107.3 . . ?
C11 O1 C101 115.7(2) . . ?
C11 O1 Cr1 116.54(14) . . ?
C101 O1 Cr1 126.91(17) . . ?
C12 C11 C16 123.2(2) . . ?
C12 C11 O1 118.9(2) . . ?
C16 C11 O1 117.8(2) . . ?
C11 C12 C13 117.2(2) . . ?
C11 C12 C47 122.8(2) . . ?
C13 C12 C47 120.0(2) . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C141 123.4(2) . . ?
C15 C14 C141 119.3(2) . . ?
C14 C141 C142 109.1(2) . . ?
C14 C141 C144 111.9(2) . . ?
C142 C141 C144 109.8(2) . . ?
C14 C141 C143 109.7(2) . . ?
C142 C141 C143 109.1(3) . . ?
C144 C141 C143 107.2(2) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C16 C15 C14 122.7(2) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C17 119.9(2) . . ?
C11 C16 C17 123.1(2) . . ?
C22 C17 C16 117.8(2) . . ?
C22 C17 H17A 107.9 . . ?
C16 C17 H17A 107.9 . . ?
C22 C17 H17B 107.9 . . ?
C16 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C21 O2 Cr1 135.63(15) . . ?
C21 O2 Li1 122.3(2) . . ?
Cr1 O2 Li1 102.10(16) . . ?
O2 C21 C26 119.7(2) . . ?
O2 C21 C22 120.1(2) . . ?
C26 C21 C22 120.0(2) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C17 120.2(2) . . ?
C21 C22 C17 120.4(2) . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 C241 120.0(3) . . ?
C25 C24 C241 122.8(3) . . ?
C243 C241 C242 116.1(4) . . ?
C243 C241 C24 111.3(4) . . ?
C242 C241 C24 113.4(3) . . ?
C243 C241 C244 105.8(4) . . ?
C242 C241 C244 100.9(4) . . ?
C24 C241 C244 108.2(4) . . ?
C241 C242 H24A 109.5 . . ?
C241 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C244 H24G 109.5 . . ?
C241 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C241 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 C27 120.1(2) . . ?
C21 C26 C27 120.4(2) . . ?
C26 C27 C32 117.8(2) . . ?
C26 C27 H27A 107.8 . . ?
C32 C27 H27A 107.8 . . ?
C26 C27 H27B 107.8 . . ?
C32 C27 H27B 107.8 . . ?
H27A C27 H27B 107.2 . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C301 C302 C303 110.1(2) . . ?
C301 C302 H30D 109.6 . . ?
C303 C302 H30D 109.6 . . ?
C301 C302 H30E 109.6 . . ?
C303 C302 H30E 109.6 . . ?
H30D C302 H30E 108.1 . . ?
O3 C301 C302 114.3(2) . . ?
O3 C301 H30F 108.7 . . ?
C302 C301 H30F 108.7 . . ?
O3 C301 H30G 108.7 . . ?
C302 C301 H30G 108.7 . . ?
H30F C301 H30G 107.6 . . ?
C31 O3 C301 116.96(19) . . ?
C31 O3 Cr1 115.33(13) . . ?
C301 O3 Cr1 126.60(16) . . ?
C32 C31 C36 122.3(3) . . ?
C32 C31 O3 118.2(2) . . ?
C36 C31 O3 119.1(3) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 C27 119.7(3) . . ?
C31 C32 C27 122.3(2) . . ?
C32 C33 C34 122.3(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 C341 123.6(4) . . ?
C33 C34 C341 119.4(4) . . ?
C34 C341 C342 109.0(3) . . ?
C34 C341 C343 108.7(3) . . ?
C342 C341 C343 109.5(5) . . ?
C34 C341 C344 111.2(5) . . ?
C342 C341 C344 108.4(3) . . ?
C343 C341 C344 110.0(4) . . ?
C341 C342 H34A 109.5 . . ?
C341 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C341 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C341 C343 H34D 109.5 . . ?
C341 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C341 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C34 C35 C36 123.3(3) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C31 116.9(3) . . ?
C35 C36 C37 120.4(3) . . ?
C31 C36 C37 122.7(3) . . ?
C36 C37 C42 116.6(3) . . ?
C36 C37 H37A 108.1 . . ?
C42 C37 H37A 108.1 . . ?
C36 C37 H37B 108.1 . . ?
C42 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C41 O4 Cr1 135.07(16) . . ?
C41 O4 Li1 121.5(2) . . ?
Cr1 O4 Li1 103.41(15) . . ?
O4 C41 C42 119.7(2) . . ?
O4 C41 C46 120.1(2) . . ?
C42 C41 C46 120.1(2) . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 C37 120.7(2) . . ?
C41 C42 C37 120.1(2) . . ?
C44 C43 C42 122.7(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 117.0(3) . . ?
C45 C44 C441 122.4(3) . . ?
C43 C44 C441 120.5(3) . . ?
C442 C441 C444 109.1(3) . . ?
C442 C441 C44 108.4(4) . . ?
C444 C441 C44 112.2(3) . . ?
C442 C441 C443 110.1(4) . . ?
C444 C441 C443 107.7(4) . . ?
C44 C441 C443 109.4(3) . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C44 C45 C46 122.3(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C41 C46 C45 118.9(2) . . ?
C41 C46 C47 120.7(2) . . ?
C45 C46 C47 120.1(2) . . ?
C46 C47 C12 118.3(2) . . ?
C46 C47 H47A 107.7 . . ?
C12 C47 H47A 107.7 . . ?
C46 C47 H47B 107.7 . . ?
C12 C47 H47B 107.7 . . ?
H47A C47 H47B 107.1 . . ?
O4 Li1 O2 75.58(17) . . ?
O4 Li1 N2 170.5(3) . . ?
O2 Li1 N2 94.9(2) . . ?
O4 Li1 N1 97.2(2) . . ?
O2 Li1 N1 172.2(3) . . ?
N2 Li1 N1 92.4(2) . . ?
O4 Li1 Cr1 37.75(9) . . ?
O2 Li1 Cr1 37.84(9) . . ?
N2 Li1 Cr1 132.7(2) . . ?
N1 Li1 Cr1 134.9(2) . . ?
C51 N1 Li1 164.5(3) . . ?
N1 C51 C52 179.1(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 N2 Li1 165.4(3) . . ?
N2 C61 C62 179.0(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C71 C72 177.4(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C81 C82 178.7(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N83 C84 C85 179.6(12) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N9 C91 C92 175.2(12) . . ?
N93 C94 C95 178.2(12) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
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 O2 1.9120(16) . ?
Cr1 O4 1.9181(16) . ?
Cr1 O1 2.0580(17) . ?
Cr1 O3 2.0699(17) . ?
Cr1 Cl2 2.3022(7) . ?
Cr1 Cl1 2.3304(8) . ?
Cr1 Li1 3.048(5) . ?
C103 C102 1.521(5) . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C102 C101 1.429(5) . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C101 O1 1.465(3) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
O1 C11 1.420(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.394(3) . ?
C12 C47 1.520(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(3) . ?
C14 C141 1.528(4) . ?
C141 C142 1.530(4) . ?
C141 C144 1.532(4) . ?
C141 C143 1.532(4) . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.515(3) . ?
C17 C22 1.512(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O2 C21 1.341(3) . ?
O2 Li1 2.006(5) . ?
C21 C26 1.393(3) . ?
C21 C22 1.402(3) . ?
C22 C23 1.385(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(4) . ?
C24 C241 1.534(4) . ?
C241 C243 1.450(7) . ?
C241 C242 1.487(5) . ?
C241 C244 1.631(8) . ?
C242 H24A 0.9600 . ?
C242 H24B 0.9600 . ?
C242 H24C 0.9600 . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.516(3) . ?
C27 C32 1.516(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C303 C302 1.524(4) . ?
C303 H30A 0.9600 . ?
C303 H30B 0.9600 . ?
C303 H30C 0.9600 . ?
C302 C301 1.493(4) . ?
C302 H30D 0.9700 . ?
C302 H30E 0.9700 . ?
C301 O3 1.463(3) . ?
C301 H30F 0.9700 . ?
C301 H30G 0.9700 . ?
O3 C31 1.409(3) . ?
C31 C32 1.387(4) . ?
C31 C36 1.393(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.400(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 C341 1.524(5) . ?
C341 C342 1.531(5) . ?
C341 C343 1.538(7) . ?
C341 C344 1.553(8) . ?
C342 H34A 0.9600 . ?
C342 H34B 0.9600 . ?
C342 H34C 0.9600 . ?
C343 H34D 0.9600 . ?
C343 H34E 0.9600 . ?
C343 H34F 0.9600 . ?
C344 H34G 0.9600 . ?
C344 H34H 0.9600 . ?
C344 H34I 0.9600 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.515(5) . ?
C37 C42 1.528(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
O4 C41 1.338(3) . ?
O4 Li1 1.965(5) . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(3) . ?
C42 C43 1.390(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(4) . ?
C44 C441 1.535(4) . ?
C441 C442 1.515(8) . ?
C441 C444 1.532(5) . ?
C441 C443 1.545(7) . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.512(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
Li1 N2 2.088(6) . ?
Li1 N1 2.126(5) . ?
N1 C51 1.131(4) . ?
C51 C52 1.467(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N2 C61 1.135(4) . ?
C61 C62 1.441(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N7 C71 1.116(5) . ?
C71 C72 1.438(6) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
N8 C81 1.155(9) . ?
C81 C82 1.432(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N83 C84 1.130(11) . ?
C84 C85 1.429(11) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
N9 C91 1.116(12) . ?
C91 C92 1.431(12) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
N93 C94 1.051(14) . ?
C94 C95 1.387(14) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
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
C103 C102 C101 O1 -175.7(3) . . . . ?
C102 C101 O1 C11 68.9(4) . . . . ?
C102 C101 O1 Cr1 -122.1(3) . . . . ?
O2 Cr1 O1 C11 -40.31(16) . . . . ?
O4 Cr1 O1 C11 38.69(16) . . . . ?
Cl2 Cr1 O1 C11 -134.98(15) . . . . ?
Cl1 Cr1 O1 C11 131.91(15) . . . . ?
Li1 Cr1 O1 C11 -0.17(17) . . . . ?
O2 Cr1 O1 C101 150.8(2) . . . . ?
O4 Cr1 O1 C101 -130.2(2) . . . . ?
Cl2 Cr1 O1 C101 56.1(2) . . . . ?
Cl1 Cr1 O1 C101 -37.0(2) . . . . ?
Li1 Cr1 O1 C101 -169.0(2) . . . . ?
C101 O1 C11 C12 83.4(3) . . . . ?
Cr1 O1 C11 C12 -86.7(2) . . . . ?
C101 O1 C11 C16 -101.0(3) . . . . ?
Cr1 O1 C11 C16 88.9(2) . . . . ?
C16 C11 C12 C13 3.4(4) . . . . ?
O1 C11 C12 C13 178.7(2) . . . . ?
C16 C11 C12 C47 -177.3(2) . . . . ?
O1 C11 C12 C47 -2.0(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C47 C12 C13 C14 180.0(2) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C12 C13 C14 C141 179.4(2) . . . . ?
C13 C14 C141 C142 111.2(3) . . . . ?
C15 C14 C141 C142 -67.5(3) . . . . ?
C13 C14 C141 C144 -10.5(3) . . . . ?
C15 C14 C141 C144 170.8(2) . . . . ?
C13 C14 C141 C143 -129.3(3) . . . . ?
C15 C14 C141 C143 52.0(3) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C141 C14 C15 C16 -179.2(2) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C14 C15 C16 C17 -179.7(2) . . . . ?
C12 C11 C16 C15 -3.2(4) . . . . ?
O1 C11 C16 C15 -178.6(2) . . . . ?
C12 C11 C16 C17 176.9(2) . . . . ?
O1 C11 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C22 81.7(3) . . . . ?
C11 C16 C17 C22 -98.3(3) . . . . ?
O4 Cr1 O2 C21 179.5(2) . . . . ?
O1 Cr1 O2 C21 -92.0(2) . . . . ?
O3 Cr1 O2 C21 91.1(2) . . . . ?
Cl2 Cr1 O2 C21 -0.1(2) . . . . ?
Li1 Cr1 O2 C21 -179.6(3) . . . . ?
O4 Cr1 O2 Li1 -0.89(15) . . . . ?
O1 Cr1 O2 Li1 87.58(15) . . . . ?
O3 Cr1 O2 Li1 -89.28(15) . . . . ?
Cl2 Cr1 O2 Li1 179.50(15) . . . . ?
Cr1 O2 C21 C26 -91.6(3) . . . . ?
Li1 O2 C21 C26 88.8(3) . . . . ?
Cr1 O2 C21 C22 92.2(3) . . . . ?
Li1 O2 C21 C22 -87.4(3) . . . . ?
O2 C21 C22 C23 173.7(2) . . . . ?
C26 C21 C22 C23 -2.5(4) . . . . ?
O2 C21 C22 C17 -13.5(4) . . . . ?
C26 C21 C22 C17 170.3(2) . . . . ?
C16 C17 C22 C23 -135.0(3) . . . . ?
C16 C17 C22 C21 52.3(3) . . . . ?
C21 C22 C23 C24 2.0(5) . . . . ?
C17 C22 C23 C24 -170.8(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C241 176.9(4) . . . . ?
C23 C24 C241 C243 60.9(6) . . . . ?
C25 C24 C241 C243 -121.5(4) . . . . ?
C23 C24 C241 C242 -166.0(4) . . . . ?
C25 C24 C241 C242 11.5(7) . . . . ?
C23 C24 C241 C244 -54.9(5) . . . . ?
C25 C24 C241 C244 122.6(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C241 C24 C25 C26 -177.5(4) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C24 C25 C26 C27 172.0(3) . . . . ?
O2 C21 C26 C25 -174.4(2) . . . . ?
C22 C21 C26 C25 1.9(4) . . . . ?
O2 C21 C26 C27 13.0(4) . . . . ?
C22 C21 C26 C27 -170.8(2) . . . . ?
C25 C26 C27 C32 135.8(3) . . . . ?
C21 C26 C27 C32 -51.6(3) . . . . ?
C303 C302 C301 O3 178.4(2) . . . . ?
C302 C301 O3 C31 -71.3(3) . . . . ?
C302 C301 O3 Cr1 121.4(2) . . . . ?
O2 Cr1 O3 C31 41.17(16) . . . . ?
O4 Cr1 O3 C31 -37.79(16) . . . . ?
Cl2 Cr1 O3 C31 135.91(15) . . . . ?
Cl1 Cr1 O3 C31 -131.01(15) . . . . ?
Li1 Cr1 O3 C31 1.08(17) . . . . ?
O2 Cr1 O3 C301 -151.32(19) . . . . ?
O4 Cr1 O3 C301 129.71(19) . . . . ?
Cl2 Cr1 O3 C301 -56.59(18) . . . . ?
Cl1 Cr1 O3 C301 36.49(18) . . . . ?
Li1 Cr1 O3 C301 168.6(2) . . . . ?
C301 O3 C31 C32 104.0(3) . . . . ?
Cr1 O3 C31 C32 -87.2(2) . . . . ?
C301 O3 C31 C36 -82.9(3) . . . . ?
Cr1 O3 C31 C36 85.9(2) . . . . ?
C36 C31 C32 C33 3.4(4) . . . . ?
O3 C31 C32 C33 176.2(2) . . . . ?
C36 C31 C32 C27 -177.0(2) . . . . ?
O3 C31 C32 C27 -4.2(3) . . . . ?
C26 C27 C32 C33 -79.4(3) . . . . ?
C26 C27 C32 C31 100.9(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C27 C32 C33 C34 179.8(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C32 C33 C34 C341 179.1(3) . . . . ?
C35 C34 C341 C342 -116.7(4) . . . . ?
C33 C34 C341 C342 63.0(5) . . . . ?
C35 C34 C341 C343 124.0(5) . . . . ?
C33 C34 C341 C343 -56.3(5) . . . . ?
C35 C34 C341 C344 2.8(5) . . . . ?
C33 C34 C341 C344 -177.5(3) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C341 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 2.5(4) . . . . ?
C34 C35 C36 C37 -177.4(3) . . . . ?
C32 C31 C36 C35 -4.3(4) . . . . ?
O3 C31 C36 C35 -177.0(2) . . . . ?
C32 C31 C36 C37 175.6(2) . . . . ?
O3 C31 C36 C37 2.9(4) . . . . ?
C35 C36 C37 C42 79.0(4) . . . . ?
C31 C36 C37 C42 -100.9(3) . . . . ?
O2 Cr1 O4 C41 178.7(2) . . . . ?
O1 Cr1 O4 C41 91.8(2) . . . . ?
O3 Cr1 O4 C41 -93.4(2) . . . . ?
Cl1 Cr1 O4 C41 -0.8(2) . . . . ?
Li1 Cr1 O4 C41 177.8(3) . . . . ?
O2 Cr1 O4 Li1 0.91(16) . . . . ?
O1 Cr1 O4 Li1 -86.03(16) . . . . ?
O3 Cr1 O4 Li1 88.81(16) . . . . ?
Cl1 Cr1 O4 Li1 -178.57(15) . . . . ?
Cr1 O4 C41 C42 92.0(3) . . . . ?
Li1 O4 C41 C42 -90.5(3) . . . . ?
Cr1 O4 C41 C46 -91.0(3) . . . . ?
Li1 O4 C41 C46 86.5(3) . . . . ?
O4 C41 C42 C43 173.3(3) . . . . ?
C46 C41 C42 C43 -3.7(5) . . . . ?
O4 C41 C42 C37 -13.8(5) . . . . ?
C46 C41 C42 C37 169.2(3) . . . . ?
C36 C37 C42 C43 -134.5(4) . . . . ?
C36 C37 C42 C41 52.7(5) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C37 C42 C43 C44 -172.0(4) . . . . ?
C42 C43 C44 C45 1.9(6) . . . . ?
C42 C43 C44 C441 -179.7(4) . . . . ?
C45 C44 C441 C442 -113.9(4) . . . . ?
C43 C44 C441 C442 67.8(5) . . . . ?
C45 C44 C441 C444 6.6(6) . . . . ?
C43 C44 C441 C444 -171.7(4) . . . . ?
C45 C44 C441 C443 126.0(4) . . . . ?
C43 C44 C441 C443 -52.3(6) . . . . ?
C43 C44 C45 C46 -2.1(5) . . . . ?
C441 C44 C45 C46 179.6(4) . . . . ?
O4 C41 C46 C45 -173.4(2) . . . . ?
C42 C41 C46 C45 3.6(4) . . . . ?
O4 C41 C46 C47 13.2(4) . . . . ?
C42 C41 C46 C47 -169.8(3) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C44 C45 C46 C47 172.7(3) . . . . ?
C41 C46 C47 C12 -51.9(3) . . . . ?
C45 C46 C47 C12 134.9(3) . . . . ?
C11 C12 C47 C46 98.6(3) . . . . ?
C13 C12 C47 C46 -82.1(3) . . . . ?
C41 O4 Li1 O2 -179.07(18) . . . . ?
Cr1 O4 Li1 O2 -0.88(15) . . . . ?
C41 O4 Li1 N1 3.9(3) . . . . ?
Cr1 O4 Li1 N1 -177.89(14) . . . . ?
C41 O4 Li1 Cr1 -178.2(2) . . . . ?
C21 O2 Li1 O4 -179.43(18) . . . . ?
Cr1 O2 Li1 O4 0.88(15) . . . . ?
C21 O2 Li1 N2 1.1(3) . . . . ?
Cr1 O2 Li1 N2 -178.61(14) . . . . ?
C21 O2 Li1 Cr1 179.7(2) . . . . ?
O2 Cr1 Li1 O4 -178.6(2) . . . . ?
O1 Cr1 Li1 O4 91.74(14) . . . . ?
O3 Cr1 Li1 O4 -89.64(14) . . . . ?
Cl2 Cr1 Li1 O4 -179.31(9) . . . . ?
Cl1 Cr1 Li1 O4 1.9(2) . . . . ?
O4 Cr1 Li1 O2 178.6(2) . . . . ?
O1 Cr1 Li1 O2 -89.65(14) . . . . ?
O3 Cr1 Li1 O2 88.97(14) . . . . ?
Cl2 Cr1 Li1 O2 -0.7(2) . . . . ?
Cl1 Cr1 Li1 O2 -179.46(9) . . . . ?
O2 Cr1 Li1 N2 1.88(19) . . . . ?
O4 Cr1 Li1 N2 -179.5(4) . . . . ?
O1 Cr1 Li1 N2 -87.8(3) . . . . ?
O3 Cr1 Li1 N2 90.9(3) . . . . ?
Cl2 Cr1 Li1 N2 1.2(4) . . . . ?
Cl1 Cr1 Li1 N2 -177.6(2) . . . . ?
O2 Cr1 Li1 N1 -175.7(4) . . . . ?
O4 Cr1 Li1 N1 3.0(2) . . . . ?
O1 Cr1 Li1 N1 94.7(3) . . . . ?
O3 Cr1 Li1 N1 -86.7(3) . . . . ?
Cl2 Cr1 Li1 N1 -176.4(2) . . . . ?
Cl1 Cr1 Li1 N1 4.9(4) . . . . ?
O4 Li1 N1 C51 70.6(12) . . . . ?
N2 Li1 N1 C51 -109.4(12) . . . . ?
Cr1 Li1 N1 C51 68.8(13) . . . . ?
O2 Li1 N2 C61 40.3(12) . . . . ?
N1 Li1 N2 C61 -142.6(10) . . . . ?
Cr1 Li1 N2 C61 39.2(12) . . . . ?
