#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/61/1516128.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_1516128
loop_
_publ_author_name
'Chen, Hua'
'Dawe, Louise N.'
'Kozak, Christopher M.'
_publ_section_title
;
 Chromium(iii) amine-bis(phenolate) complexes as catalysts for
 copolymerization of cyclohexene oxide and CO2
;
_journal_issue                   6
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1547
_journal_paper_doi               10.1039/c3cy01002c
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C78 H110 Cl3 Cr2 Li N2 O5, 2(C7 H8)'
_chemical_formula_sum            'C92 H126 Cl3 Cr2 Li N2 O5'
_chemical_formula_weight         1557.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.945(9)
_cell_length_b                   18.945(9)
_cell_length_c                   25.390(13)
_cell_measurement_reflns_used    16882
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     7892(7)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst.2008, A64, 112-122)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            73179
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'T. Higashi, 2000'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 356 electrons per 
unit cell in one void; that is 118.7 electrons per formula unit. 
Disordered toluene was present prior to the application of SQUEEZE, 
and were assigned as 2 toluene molecules (50 electrons/C7H8) in the 
formula for calculation of the intensive properties.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.1211
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3327
_reflns_number_gt                6060
_reflns_number_total             7780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy01002c.txt
_cod_data_source_block           HC013
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1516128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.91052(8) 0.52150(8) 0.14358(5) 0.0850(5) Uani 1 1 d . . .
Cl1 Cl 0.96479(15) 0.59892(14) 0.22474(9) 0.1004(7) Uani 1 1 d . . .
Cl2 Cl 1.0000 0.47189(13) 0.1667 0.0757(7) Uani 1 2 d S . .
O1 O 0.8654(5) 0.5894(4) 0.1258(2) 0.1096(19) Uani 1 1 d . . .
O2 O 0.8776(3) 0.4600(3) 0.08162(19) 0.0857(14) Uani 1 1 d . . .
N1 N 0.8033(4) 0.4359(5) 0.1826(3) 0.0935(19) Uani 1 1 d . . .
C1 C 0.7857(7) 0.5627(7) 0.1189(4) 0.117(3) Uani 1 1 d D . .
C2 C 0.7627(8) 0.5918(9) 0.0777(6) 0.162(6) Uani 1 1 d D . .
C3 C 0.6836(9) 0.5700(9) 0.0763(4) 0.149(5) Uani 1 1 d D . .
H3 H 0.6662 0.5902 0.0479 0.179 Uiso 1 1 calc R . .
C4 C 0.6266(8) 0.5217(8) 0.1118(4) 0.125(4) Uani 1 1 d D B .
C5 C 0.6513(7) 0.4907(8) 0.1536(3) 0.124(4) Uani 1 1 d D . .
H5 H 0.6133 0.4562 0.1793 0.148 Uiso 1 1 calc R . .
C6 C 0.7345(5) 0.5120(7) 0.1565(3) 0.100(3) Uani 1 1 d D . .
C7 C 0.7619(5) 0.4809(6) 0.1999(3) 0.092(2) Uani 1 1 d . . .
H7A H 0.7141 0.4442 0.2217 0.111 Uiso 1 1 calc R . .
H7B H 0.7998 0.5272 0.2223 0.111 Uiso 1 1 calc R . .
C8 C 0.7475(5) 0.3704(6) 0.1474(3) 0.091(2) Uani 1 1 d . . .
H8A H 0.7227 0.3923 0.1227 0.109 Uiso 1 1 calc R . .
H8B H 0.7031 0.3271 0.1685 0.109 Uiso 1 1 calc R . .
C9 C 0.7889(5) 0.3335(5) 0.1160(3) 0.095(2) Uani 1 1 d D . .
C10 C 0.7532(5) 0.2487(6) 0.1150(4) 0.099(3) Uani 1 1 d D . .
H10 H 0.7103 0.2161 0.1387 0.119 Uiso 1 1 calc R . .
C11 C 0.7802(5) 0.2129(6) 0.0800(3) 0.099(3) Uani 1 1 d D C .
C12 C 0.8381(5) 0.2628(5) 0.0436(4) 0.113(3) Uani 1 1 d D . .
H12 H 0.8532 0.2378 0.0169 0.135 Uiso 1 1 calc R . .
C13 C 0.8747(5) 0.3459(6) 0.0437(3) 0.094(2) Uani 1 1 d D . .
C14 C 0.8504(5) 0.3821(6) 0.0796(3) 0.095(2) Uani 1 1 d D . .
C15 C 0.8271(6) 0.4026(6) 0.2293(3) 0.098(2) Uani 1 1 d . . .
H15A H 0.8518 0.3706 0.2161 0.117 Uiso 1 1 calc R . .
H15B H 0.8693 0.4489 0.2498 0.117 Uiso 1 1 calc R . .
C16 C 0.7574(5) 0.3493(5) 0.2655(3) 0.088(2) Uani 1 1 d DU A .
C17 C 0.751(2) 0.2738(15) 0.2630(16) 0.070(9) Uani 0.20(3) 1 d PDU A 1
H17 H 0.7866 0.2594 0.2453 0.084 Uiso 0.20(3) 1 calc PR A 1
C18 C 0.682(2) 0.224(3) 0.2920(17) 0.064(9) Uani 0.20(3) 1 d PDU A 1
H18 H 0.6749 0.1720 0.3022 0.077 Uiso 0.20(3) 1 calc PR A 1
C19 C 0.624(2) 0.242(3) 0.307(2) 0.081(10) Uani 0.20(3) 1 d PDU A 1
H19 H 0.5667 0.2113 0.3017 0.097 Uiso 0.20(3) 1 calc PR A 1
C20 C 0.667(3) 0.317(3) 0.3335(17) 0.097(10) Uani 0.20(3) 1 d PDU A 1
H20 H 0.6541 0.3241 0.3683 0.116 Uiso 0.20(3) 1 calc PR A 1
C17A C 0.7131(9) 0.2679(7) 0.2631(5) 0.104(4) Uani 0.80(3) 1 d PDU A 2
H17A H 0.7278 0.2430 0.2361 0.125 Uiso 0.80(3) 1 calc PR A 2
C18A C 0.6503(10) 0.2163(11) 0.2942(6) 0.119(6) Uani 0.80(3) 1 d PDU A 2
H18A H 0.6219 0.1588 0.2897 0.143 Uiso 0.80(3) 1 calc PR A 2
C19A C 0.6317(10) 0.2546(12) 0.3324(6) 0.130(6) Uani 0.80(3) 1 d PDU A 2
H19A H 0.5881 0.2213 0.3555 0.155 Uiso 0.80(3) 1 calc PR A 2
C20A C 0.6705(10) 0.3374(11) 0.3404(6) 0.134(6) Uani 0.80(3) 1 d PDU A 2
H20A H 0.6558 0.3623 0.3674 0.161 Uiso 0.80(3) 1 calc PR A 2
C21 C 0.7321(6) 0.3802(6) 0.3055(3) 0.105(3) Uani 1 1 d DU . .
H21 H 0.7551 0.4365 0.3132 0.126 Uiso 1 1 calc R A 1
C22 C 0.8203(12) 0.6441(13) 0.0318(6) 0.177(7) Uani 1 1 d . . .
C23 C 0.887(2) 0.7237(13) 0.0551(9) 0.252(12) Uani 1 1 d . . .
H23A H 0.8703 0.7319 0.0900 0.379 Uiso 1 1 calc R . .
H23B H 0.8967 0.7691 0.0320 0.379 Uiso 1 1 calc R . .
H23C H 0.9375 0.7213 0.0583 0.379 Uiso 1 1 calc R . .
C24 C 0.7744(15) 0.659(2) -0.0125(7) 0.280(16) Uani 1 1 d . . .
H24A H 0.7362 0.6074 -0.0293 0.420 Uiso 1 1 calc R . .
H24B H 0.8135 0.6960 -0.0388 0.420 Uiso 1 1 calc R . .
H24C H 0.7443 0.6844 0.0022 0.420 Uiso 1 1 calc R . .
C25 C 0.8536(9) 0.5926(10) 0.0090(4) 0.157(6) Uani 1 1 d . . .
H25A H 0.8910 0.6221 -0.0200 0.236 Uiso 1 1 calc R . .
H25B H 0.8084 0.5412 -0.0042 0.236 Uiso 1 1 calc R . .
H25C H 0.8829 0.5812 0.0364 0.236 Uiso 1 1 calc R . .
C26 C 0.5376(8) 0.4990(9) 0.1081(4) 0.142(4) Uani 1 1 d DU . .
C27 C 0.501(2) 0.489(3) 0.0530(7) 0.171(14) Uani 0.44(2) 1 d PDU B 3
H27A H 0.4600 0.5059 0.0535 0.256 Uiso 0.44(2) 1 calc PR B 3
H27B H 0.4759 0.4319 0.0422 0.256 Uiso 0.44(2) 1 calc PR B 3
H27C H 0.5445 0.5232 0.0281 0.256 Uiso 0.44(2) 1 calc PR B 3
C28 C 0.4853(16) 0.4174(14) 0.1352(10) 0.146(11) Uani 0.44(2) 1 d PDU B 3
H28A H 0.4584 0.3746 0.1086 0.218 Uiso 0.44(2) 1 calc PR B 3
H28B H 0.4440 0.4202 0.1570 0.218 Uiso 0.44(2) 1 calc PR B 3
H28C H 0.5198 0.4050 0.1576 0.218 Uiso 0.44(2) 1 calc PR B 3
C29 C 0.528(2) 0.5607(18) 0.1411(12) 0.169(12) Uani 0.44(2) 1 d PDU B 3
H29A H 0.5395 0.5556 0.1781 0.253 Uiso 0.44(2) 1 calc PR B 3
H29B H 0.4719 0.5502 0.1378 0.253 Uiso 0.44(2) 1 calc PR B 3
H29C H 0.5660 0.6158 0.1286 0.253 Uiso 0.44(2) 1 calc PR B 3
C27A C 0.4938(15) 0.4307(16) 0.0668(11) 0.170(11) Uani 0.56(2) 1 d PDU B 4
H27D H 0.5303 0.4406 0.0369 0.254 Uiso 0.56(2) 1 calc PR B 4
H27E H 0.4445 0.4303 0.0545 0.254 Uiso 0.56(2) 1 calc PR B 4
H27F H 0.4788 0.3779 0.0828 0.254 Uiso 0.56(2) 1 calc PR B 4
C28A C 0.4967(14) 0.471(2) 0.1601(7) 0.183(13) Uani 0.56(2) 1 d PDU B 4
H28D H 0.4446 0.4707 0.1594 0.275 Uiso 0.56(2) 1 calc PR B 4
H28E H 0.5317 0.5089 0.1876 0.275 Uiso 0.56(2) 1 calc PR B 4
H28F H 0.4868 0.4164 0.1675 0.275 Uiso 0.56(2) 1 calc PR B 4
C29A C 0.5361(12) 0.5742(13) 0.0905(10) 0.160(10) Uani 0.56(2) 1 d PDU B 4
H29D H 0.5710 0.6199 0.1137 0.240 Uiso 0.56(2) 1 calc PR B 4
H29E H 0.4801 0.5641 0.0921 0.240 Uiso 0.56(2) 1 calc PR B 4
H29F H 0.5561 0.5875 0.0542 0.240 Uiso 0.56(2) 1 calc PR B 4
C30 C 0.7427(7) 0.1200(8) 0.0796(6) 0.158(5) Uani 1 1 d DU . .
C31 C 0.7511(15) 0.0970(9) 0.1366(8) 0.172(10) Uani 0.63(2) 1 d PDU C 5
H31A H 0.7388 0.0403 0.1377 0.258 Uiso 0.63(2) 1 calc PR C 5
H31B H 0.7129 0.1034 0.1594 0.258 Uiso 0.63(2) 1 calc PR C 5
H31C H 0.8070 0.1329 0.1490 0.258 Uiso 0.63(2) 1 calc PR C 5
C32 C 0.6553(9) 0.0843(10) 0.0639(9) 0.173(11) Uani 0.63(2) 1 d PDU C 5
H32A H 0.6303 0.1096 0.0846 0.259 Uiso 0.63(2) 1 calc PR C 5
H32B H 0.6264 0.0254 0.0704 0.259 Uiso 0.63(2) 1 calc PR C 5
H32C H 0.6522 0.0944 0.0264 0.259 Uiso 0.63(2) 1 calc PR C 5
C33 C 0.7831(16) 0.0830(19) 0.0491(13) 0.243(18) Uani 0.63(2) 1 d PDU C 5
H33A H 0.7697 0.0813 0.0117 0.365 Uiso 0.63(2) 1 calc PR C 5
H33B H 0.7641 0.0275 0.0618 0.365 Uiso 0.63(2) 1 calc PR C 5
H33C H 0.8423 0.1159 0.0537 0.365 Uiso 0.63(2) 1 calc PR C 5
C31A C 0.684(2) 0.068(2) 0.1203(13) 0.27(3) Uani 0.37(2) 1 d PDU C 6
H31D H 0.7089 0.0436 0.1423 0.406 Uiso 0.37(2) 1 calc PR C 6
H31E H 0.6351 0.0241 0.1032 0.406 Uiso 0.37(2) 1 calc PR C 6
H31F H 0.6686 0.1005 0.1422 0.406 Uiso 0.37(2) 1 calc PR C 6
C32A C 0.702(2) 0.101(2) 0.0243(11) 0.180(12) Uani 0.37(2) 1 d PDU C 6
H32D H 0.7333 0.1474 0.0009 0.270 Uiso 0.37(2) 1 calc PR C 6
H32E H 0.6462 0.0896 0.0273 0.270 Uiso 0.37(2) 1 calc PR C 6
H32F H 0.7023 0.0527 0.0097 0.270 Uiso 0.37(2) 1 calc PR C 6
C33A C 0.8063(15) 0.0922(14) 0.0748(12) 0.108(9) Uani 0.37(2) 1 d PDU C 6
H33D H 0.8444 0.1139 0.1044 0.161 Uiso 0.37(2) 1 calc PR C 6
H33E H 0.8363 0.1125 0.0416 0.161 Uiso 0.37(2) 1 calc PR C 6
H33F H 0.7785 0.0325 0.0752 0.161 Uiso 0.37(2) 1 calc PR C 6
C34 C 0.9338(6) 0.3935(7) -0.0020(4) 0.116(3) Uani 1 1 d . . .
C35 C 0.8966(7) 0.4365(8) -0.0321(4) 0.136(4) Uani 1 1 d . . .
H35A H 0.9188 0.4487 -0.0679 0.204 Uiso 1 1 calc R . .
H35B H 0.9099 0.4874 -0.0140 0.204 Uiso 1 1 calc R . .
H35C H 0.8373 0.4012 -0.0336 0.204 Uiso 1 1 calc R . .
C36 C 1.0156(5) 0.4552(6) 0.0229(3) 0.106(3) Uani 1 1 d . . .
H36A H 1.0419 0.4262 0.0376 0.159 Uiso 1 1 calc R . .
H36B H 1.0062 0.4848 0.0511 0.159 Uiso 1 1 calc R . .
H36C H 1.0510 0.4938 -0.0040 0.159 Uiso 1 1 calc R . .
C37 C 0.9451(6) 0.3397(7) -0.0391(3) 0.117(3) Uani 1 1 d . . .
H37A H 0.8918 0.2944 -0.0496 0.175 Uiso 1 1 calc R . .
H37B H 0.9767 0.3181 -0.0220 0.175 Uiso 1 1 calc R . .
H37C H 0.9744 0.3709 -0.0704 0.175 Uiso 1 1 calc R . .
O3 O 0.9261(16) 0.7506(11) 0.1950(8) 0.176(7) Uani 0.50 1 d PDU D -1
C38 C 0.839(2) 0.710(3) 0.210(2) 0.158(12) Uani 0.25 1 d PDU D -1
H38A H 0.8308 0.6943 0.2474 0.190 Uiso 0.25 1 calc PR D -1
H38B H 0.8059 0.6609 0.1878 0.190 Uiso 0.25 1 calc PR D -1
C39 C 0.820(3) 0.775(2) 0.1983(18) 0.155(11) Uani 0.25 1 d PDU D -1
H39A H 0.7763 0.7699 0.2224 0.186 Uiso 0.25 1 calc PR D -1
H39B H 0.7995 0.7695 0.1617 0.186 Uiso 0.25 1 calc PR D -1
C40 C 0.894(2) 0.857(2) 0.2053(12) 0.185(9) Uani 0.50 1 d PDU D -1
H40A H 0.9062 0.8722 0.2428 0.221 Uiso 0.50 1 calc PR D -1
H40B H 0.8897 0.9003 0.1861 0.221 Uiso 0.50 1 calc PR D -1
C41 C 0.956(2) 0.8383(15) 0.1800(13) 0.213(11) Uani 0.50 1 d PDU D -1
H41A H 0.9566 0.8446 0.1412 0.256 Uiso 0.50 1 calc PR D -1
H41B H 1.0112 0.8747 0.1939 0.256 Uiso 0.50 1 calc PR D -1
C38A C 0.882(4) 0.743(3) 0.2443(19) 0.160(14) Uani 0.25 1 d PDU E 7
C39A C 0.901(3) 0.828(3) 0.2584(13) 0.166(16) Uani 0.25 1 d PDU E 7
Li1 Li 0.943(4) 0.658(4) 0.164(2) 0.088(14) Uani 0.25 1 d PU . 8
Li1A Li 0.941(3) 0.700(4) 0.160(2) 0.075(11) Uani 0.25 1 d PU . 9
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O2 Cr1 O1 95.7(3) . .
O2 Cr1 N1 91.3(3) . .
O1 Cr1 N1 92.6(3) . .
O2 Cr1 Cl2 92.40(18) . .
O1 Cr1 Cl2 164.4(2) . .
N1 Cr1 Cl2 100.5(2) . .
O2 Cr1 Li1 133.0(13) . .
O1 Cr1 Li1 44.8(14) . .
N1 Cr1 Li1 111.0(15) . .
Cl2 Cr1 Li1 121.3(14) . .
O2 Cr1 Cl1 96.59(19) . 6_765
O1 Cr1 Cl1 83.6(2) . 6_765
N1 Cr1 Cl1 171.5(2) . 6_765
Cl2 Cr1 Cl1 82.25(7) . 6_765
Li1 Cr1 Cl1 61.1(14) . 6_765
O2 Cr1 Cl1 174.19(19) . .
O1 Cr1 Cl1 89.5(2) . .
N1 Cr1 Cl1 91.2(2) . .
Cl2 Cr1 Cl1 81.98(7) . .
Li1 Cr1 Cl1 50.4(13) . .
Cl1 Cr1 Cl1 81.26(11) 6_765 .
O2 Cr1 Li1A 127.2(10) . .
O1 Cr1 Li1A 38.7(9) . .
N1 Cr1 Li1A 110.7(8) . .
Cl2 Cr1 Li1A 127.0(9) . .
Li1 Cr1 Li1A 6.3(16) . .
Cl1 Cr1 Li1A 61.9(8) 6_765 .
Cl1 Cr1 Li1A 56.5(10) . .
Li1 Cl1 Cr1 97.1(17) . 6_765
Li1 Cl1 Cr1 63.8(18) . .
Cr1 Cl1 Cr1 81.08(8) 6_765 .
Li1 Cl1 Li1 48(3) . 6_765
Cr1 Cl1 Li1 58.9(15) 6_765 6_765
Cr1 Cl1 Li1 87.1(13) . 6_765
Cr1 Cl1 Li1A 101.9(9) 6_765 .
Cr1 Cl1 Li1A 75.1(11) . .
Cr1 Cl1 Li1A 71.3(11) 6_765 6_765
Cr1 Cl1 Li1A 95.7(11) . 6_765
Cr1 Cl2 Cr1 82.98(10) 6_765 .
C1 O1 Li1 138(2) . .
C1 O1 Cr1 124.8(7) . .
Li1 O1 Cr1 83(2) . .
C1 O1 Li1A 121.6(15) . .
Cr1 O1 Li1A 105.3(15) . .
C14 O2 Cr1 124.2(5) . .
C8 N1 C7 107.6(6) . .
C8 N1 C15 111.3(7) . .
C7 N1 C15 111.2(6) . .
C8 N1 Cr1 112.0(5) . .
C7 N1 Cr1 106.3(5) . .
C15 N1 Cr1 108.4(5) . .
O1 C1 C2 118.5(11) . .
O1 C1 C6 116.6(8) . .
C2 C1 C6 124.7(11) . .
C3 C2 C1 115.7(13) . .
C3 C2 C22 119.5(11) . .
C1 C2 C22 124.7(11) . .
C2 C3 C4 125.6(11) . .
C2 C3 H3 117.2 . .
C4 C3 H3 117.2 . .
C3 C4 C5 117.8(10) . .
C3 C4 C26 123.2(9) . .
C5 C4 C26 119.0(11) . .
C4 C5 C6 118.4(10) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C1 C6 C5 117.7(9) . .
C1 C6 C7 122.8(8) . .
C5 C6 C7 119.4(9) . .
C6 C7 N1 113.9(7) . .
C6 C7 H7A 108.8 . .
N1 C7 H7A 108.8 . .
C6 C7 H7B 108.8 . .
N1 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N1 C8 C9 113.1(7) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C14 120.4(8) . .
C10 C9 C8 118.4(7) . .
C14 C9 C8 119.6(8) . .
C11 C10 C9 119.8(8) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 117.4(9) . .
C10 C11 C30 120.2(8) . .
C12 C11 C30 122.3(8) . .
C13 C12 C11 124.0(8) . .
C13 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
C14 C13 C12 118.6(8) . .
C14 C13 C34 122.6(9) . .
C12 C13 C34 118.2(8) . .
O2 C14 C13 124.1(8) . .
O2 C14 C9 116.4(8) . .
C13 C14 C9 119.4(9) . .
C16 C15 N1 114.3(7) . .
C16 C15 H15A 108.7 . .
N1 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
N1 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C17A C16 C21 111.9(10) . .
C21 C16 C17 127.7(16) . .
C17A C16 C15 125.4(10) . .
C21 C16 C15 122.8(8) . .
C17 C16 C15 104.9(14) . .
C16 C17 C18 104(3) . .
C16 C17 H17 127.8 . .
C18 C17 H17 127.8 . .
C19 C18 C17 125(4) . .
C19 C18 H18 117.3 . .
C17 C18 H18 117.3 . .
C18 C19 C20 104(5) . .
C18 C19 H19 127.8 . .
C20 C19 H19 127.8 . .
C19 C20 C21 117(4) . .
C19 C20 H20 121.7 . .
C21 C20 H20 121.7 . .
C16 C17A C18A 128.7(14) . .
C16 C17A H17A 115.7 . .
C18A C17A H17A 115.7 . .
C17A C18A C19A 113.6(16) . .
C17A C18A H18A 123.2 . .
C19A C18A H18A 123.2 . .
C18A C19A C20A 125.5(15) . .
C18A C19A H19A 117.2 . .
C20A C19A H19A 117.2 . .
C21 C20A C19A 113.1(14) . .
C21 C20A H20A 123.5 . .
C19A C20A H20A 123.5 . .
C20A C21 C16 127.3(11) . .
C16 C21 C20 110(2) . .
C20A C21 H21 108.0 . .
C16 C21 H21 124.8 . .
C20 C21 H21 124.8 . .
C25 C22 C23 112.2(16) . .
C25 C22 C24 107.3(16) . .
C23 C22 C24 111.6(17) . .
C25 C22 C2 105.0(12) . .
C23 C22 C2 108.0(16) . .
C24 C22 C2 112.6(14) . .
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 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 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 . .
C28A C26 C29A 110.0(16) . .
C28A C26 C4 110.7(11) . .
C29A C26 C4 107.1(12) . .
C29A C26 C28 141.6(16) . .
C4 C26 C28 109.0(13) . .
C28A C26 C29 62.5(16) . .
C29A C26 C29 51.0(13) . .
C4 C26 C29 106.9(17) . .
C28 C26 C29 105.2(15) . .
C28A C26 C27 130.2(18) . .
C29A C26 C27 67.9(17) . .
C4 C26 C27 117.4(16) . .
C28 C26 C27 105.4(18) . .
C29 C26 C27 112.2(18) . .
C28A C26 C27A 109.9(17) . .
C29A C26 C27A 109.5(14) . .
C4 C26 C27A 109.6(12) . .
C28 C26 C27A 69.7(15) . .
C29 C26 C27A 142.7(18) . .
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 . .
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 . .
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 C27A H27D 109.5 . .
C26 C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C26 C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C26 C28A H28D 109.5 . .
C26 C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C26 C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C26 C29A H29D 109.5 . .
C26 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C26 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C31A C30 C33 116(3) . .
C31A C30 C32 65.8(19) . .
C33 C30 C32 111.2(14) . .
C31A C30 C11 122(2) . .
C33 C30 C11 119.5(15) . .
C32 C30 C11 107.1(11) . .
C31A C30 C33A 106(2) . .
C32 C30 C33A 134.5(13) . .
C11 C30 C33A 113.6(11) . .
C31A C30 C31 46.0(19) . .
C33 C30 C31 101.9(18) . .
C32 C30 C31 111.7(14) . .
C11 C30 C31 105.2(10) . .
C33A C30 C31 76.7(17) . .
C31A C30 C32A 110.9(18) . .
C33 C30 C32A 74.1(19) . .
C32 C30 C32A 49.4(15) . .
C11 C30 C32A 99.7(17) . .
C33A C30 C32A 102.9(17) . .
C31 C30 C32A 152.9(16) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C31A H31D 109.5 . .
C30 C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30 C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C30 C32A H32D 109.5 . .
C30 C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C30 C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C30 C33A H33D 109.5 . .
C30 C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C30 C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C37 C34 C35 108.4(9) . .
C37 C34 C36 110.3(9) . .
C35 C34 C36 111.1(10) . .
C37 C34 C13 112.7(9) . .
C35 C34 C13 107.1(8) . .
C36 C34 C13 107.1(7) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 O3 C41 110(2) . .
O3 C38 C39 101(3) . .
O3 C38 H38A 111.6 . .
C39 C38 H38A 111.6 . .
O3 C38 H38B 111.6 . .
C39 C38 H38B 111.6 . .
H38A C38 H38B 109.4 . .
C38 C39 C40 110(3) . .
C38 C39 H39A 109.6 . .
C40 C39 H39A 109.6 . .
C38 C39 H39B 109.6 . .
C40 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
C39 C40 C41 98(3) . .
C39 C40 H40A 112.1 . .
C41 C40 H40A 112.1 . .
C39 C40 H40B 112.1 . .
C41 C40 H40B 112.1 . .
H40A C40 H40B 109.8 . .
O3 C41 C40 104(2) . .
O3 C41 H41A 110.9 . .
C40 C41 H41A 110.9 . .
O3 C41 H41B 110.9 . .
C40 C41 H41B 110.9 . .
H41A C41 H41B 109.0 . .
O1 Li1 Li1 142(5) . 6_765
O1 Li1 Cl1 110(3) . .
Li1 Li1 Cl1 77(3) 6_765 .
O1 Li1 Cr1 52.6(18) . .
Li1 Li1 Cr1 103.8(17) 6_765 .
Cl1 Li1 Cr1 66(2) . .
O1 Li1 Cl1 87(3) . 6_765
Li1 Li1 Cl1 55(2) 6_765 6_765
Cl1 Li1 Cl1 89(2) . 6_765
Cr1 Li1 Cl1 60.0(17) . 6_765
Li1A Li1A O1 132.3(19) 6_765 .
Li1A Li1A Cl1 75.9(19) 6_765 .
O1 Li1A Cl1 79.5(19) . .
Li1A Li1A Cl1 63.9(18) 6_765 6_765
O1 Li1A Cl1 69.2(15) . 6_765
Cl1 Li1A Cl1 68.0(13) . 6_765
Li1A Li1A Cr1 100.4(9) 6_765 .
O1 Li1A Cr1 36.0(10) . .
Cl1 Li1A Cr1 48.4(10) . .
Cl1 Li1A Cr1 46.8(8) 6_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O2 1.870(5) .
Cr1 O1 1.921(6) .
Cr1 N1 2.108(7) .
Cr1 Cl2 2.386(2) .
Cr1 Li1 2.40(7) .
Cr1 Cl1 2.425(3) 6_765
Cr1 Cl1 2.439(3) .
Cr1 Li1A 3.15(6) .
Cl1 Li1 2.06(6) .
Cl1 Cr1 2.425(3) 6_765
Cl1 Li1 2.45(7) 6_765
Cl1 Li1A 2.72(6) .
Cl1 Li1A 2.94(5) 6_765
Cl2 Cr1 2.386(2) 6_765
O1 C1 1.342(12) .
O1 Li1 1.70(6) .
O1 Li1A 2.04(6) .
O2 C14 1.298(10) .
N1 C8 1.464(11) .
N1 C7 1.485(11) .
N1 C15 1.514(10) .
C1 C2 1.353(13) .
C1 C6 1.356(12) .
C2 C3 1.340(14) .
C2 C22 1.57(2) .
C3 C4 1.354(13) .
C3 H3 0.9500 .
C4 C5 1.401(12) .
C4 C26 1.520(16) .
C5 C6 1.420(12) .
C5 H5 0.9500 .
C6 C7 1.462(12) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.513(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.398(11) .
C9 C14 1.408(10) .
C10 C11 1.363(11) .
C10 H10 0.9500 .
C11 C12 1.383(11) .
C11 C30 1.533(16) .
C12 C13 1.366(11) .
C12 H12 0.9500 .
C13 C14 1.353(10) .
C13 C34 1.550(13) .
C15 C16 1.508(12) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17A 1.339(13) .
C16 C21 1.372(10) .
C16 C17 1.378(19) .
C17 C18 1.381(19) .
C17 H17 0.9500 .
C18 C19 1.38(2) .
C18 H18 0.9500 .
C19 C20 1.39(2) .
C19 H19 0.9500 .
C20 C21 1.41(2) .
C20 H20 0.9500 .
C17A C18A 1.352(14) .
C17A H17A 0.9500 .
C18A C19A 1.360(16) .
C18A H18A 0.9500 .
C19A C20A 1.375(16) .
C19A H19A 0.9500 .
C20A C21 1.364(14) .
C20A H20A 0.9500 .
C21 H21 0.9500 .
C22 C25 1.52(2) .
C22 C23 1.52(3) .
C22 C24 1.53(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28A 1.488(15) .
C26 C29A 1.508(16) .
C26 C28 1.521(18) .
C26 C29 1.522(17) .
C26 C27 1.527(16) .
C26 C27A 1.545(17) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30 C31A 1.479(18) .
C30 C33 1.488(16) .
C30 C32 1.495(15) .
C30 C33A 1.542(17) .
C30 C31 1.543(16) .
C30 C32A 1.552(18) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34 C37 1.481(15) .
C34 C35 1.521(17) .
C34 C36 1.536(13) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O3 C38 1.48(2) .
O3 C41 1.512(18) .
C38 C39 1.48(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.49(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.525(19) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C38A C39A 1.50(2) .
Li1 Li1 1.86(12) 6_765
Li1 Cl1 2.45(7) 6_765
Li1A Li1A 1.96(9) 6_765
Li1A Cl1 2.94(5) 6_765
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.002 2567 356 ' '
