#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:16:11 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133138.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_7133138
loop_
_publ_author_name
'D'Arpino, Alexander A'
'Wolczanski, Peter T.'
'MacMillan, Samantha N.'
'Cundari, Thomas R.'
'Krumov, Mihail R.'
_publ_section_title
;
 Reduction of (pddi)Cr reveals redox noninnocence via C-C bond
 formation amidst competing electrophilicity:
 [(cpta)CrMeₙ]⁻ (n = 0, 1) and
 [(pta)Cr]<sup/>.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6785
_journal_page_last               6788
_journal_paper_doi               10.1039/d4cc01690d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H53 Cr N4, C16 H32 Li O4, C4 H10 O'
_chemical_formula_sum            'C62 H95 Cr Li N4 O5'
_chemical_formula_weight         1035.35
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.6690(10)
_cell_angle_beta                 105.2700(10)
_cell_angle_gamma                108.7830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.76990(10)
_cell_length_b                   16.1506(2)
_cell_length_c                   17.7227(2)
_cell_measurement_reflns_used    46501
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      77.9340
_cell_measurement_theta_min      2.6410
_cell_volume                     2987.77(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -72.00   0.50    1.51    --  -48.30-135.00 -73.00   52
  2  ω    -92.00 -19.00   0.50    1.51    --  -48.30 135.00  -8.00  146
  3  ω   -115.00 -69.00   0.50    1.51    --  -48.30-134.00 105.00   92
  4  ω    -89.00 -64.00   0.50    1.51    --  -48.30 134.00 172.00   50
  5  ω     39.00  82.00   0.50    1.51    --   48.30-134.00 105.00   86
  6  ω     73.00  99.00   0.50    1.51    --   48.30-135.00 -73.00   52
  7  ω   -137.00-112.00   0.50    6.04    --  -86.25-134.00 105.00   50
  8  ω   -137.00-112.00   0.50    6.04    --  -86.25-135.00 -73.00   50
  9  ω    -80.00 -55.00   0.50    6.04    --  -86.25 134.00 172.00   50
 10  ω    -80.00 -55.00   0.50    6.04    --  -86.25 135.00  -8.00   50
 11  ω     94.00 134.00   0.50    6.04    --  107.75 135.00  -8.00   80
 12  ω     78.00 103.00   0.50    6.04    --  107.75-134.00 105.00   50
 13  ω     79.00 113.00   0.50    6.04    --  107.75-135.00 -73.00   68
 14  ω    133.00 158.00   0.50    6.04    --  107.75 134.00 172.00   50
 15  ω   -119.00 -74.00   0.50    1.51    --  -48.30-125.00-180.00   90
 16  ω   -116.00 -73.00   0.50    1.51    --  -48.30-125.00 -30.00   86
 17  ω    -42.00  24.00   0.50    1.51    --  -48.30  37.00-180.00  132
 18  ω    -42.00  24.00   0.50    1.51    --  -48.30  37.00-120.00  132
 19  ω    -15.00  24.00   0.50    1.51    --  -48.30  19.00 -30.00   78
 20  ω    -26.00  16.00   0.50    1.51    --  -48.30  19.00 120.00   84
 21  ω     56.00 114.00   0.50    1.51    --   48.30  77.00 -30.00  116
 22  ω    -48.00 -15.00   0.50    6.04    --  -86.25  45.00 -60.00   66
 23  ω     84.00 109.00   0.50    6.04    --  107.75-117.00  34.03   50
 24  ω     37.00  68.00   0.50    6.04    --  107.75 -77.00 -90.00   62
 25  ω     44.00  70.00   0.50    6.04    --  107.75-115.00   4.30   52
 26  ω     75.00 109.00   0.50    6.04    --  107.75-115.00   4.30   68
 27  ω     38.00 101.00   0.50    6.04    --  107.75 -77.00 -60.00  126
 28  ω     40.00  70.00   0.50    6.04    --  107.75-102.00  95.37   60
 29  ω     40.00  67.00   0.50    6.04    --  107.75 -61.00  90.00   54
 30  ω     61.00 102.00   0.50    6.04    --  107.75 -94.00 120.00   82
 31  ω     66.00  99.00   0.50    6.04    --  107.75 -94.00-180.00   66
 32  ω    103.00 170.00   0.50    6.04    --  107.75  45.00 -90.00  134
 33  ω     39.00  67.00   0.50    6.04    --  107.75 -61.00  60.00   56
 34  ω     57.00 108.00   0.50    6.04    --  107.75-109.00  61.18  102
 35  ω     89.00 177.00   0.50    6.04    --  107.75  77.00-180.00  176
 36  ω    106.00 132.00   0.50    6.04    --  107.75  45.00   0.00   52
 37  ω     76.00 102.00   0.50    6.04    --  107.75 -77.00 -90.00   52
 38  ω     56.00  96.00   0.50    6.04    --  107.75 -74.00-116.35   80
 39  ω     36.00  70.00   0.50    6.04    --  107.75 -61.00  30.00   68
 40  ω    110.00 178.00   0.50    6.04    --  107.75  45.00 120.00  136
 41  ω     44.00  76.00   0.50    6.04    --  107.75-101.00  41.93   64
 42  ω     38.00  63.00   0.50    6.04    --  107.75 -94.00 150.00   50
 43  ω     74.00 100.00   0.50    6.04    --  107.75 -94.00 150.00   52
 44  ω     37.00  62.00   0.50    6.04    --  107.75 -82.00  13.76   50
 45  ω     44.00  70.00   0.50    6.04    --  107.75 -61.00-180.00   52
 46  ω     41.00  69.00   0.50    6.04    --  107.75 -94.00-150.00   56
 47  ω     98.00 132.00   0.50    6.04    --  107.75-154.00  17.63   68
 48  ω     74.00 108.00   0.50    6.04    --  107.75-107.00-150.87   68
 49  ω     74.00 106.00   0.50    6.04    --  107.75-125.00  30.00   64
 50  ω     77.00 106.00   0.50    6.04    --  107.75 -94.00-150.00   58
 51  ω    127.00 173.00   0.50    6.04    --  107.75  45.00 -60.00   92
 52  ω     60.00 108.00   0.50    6.04    --  107.75-125.00 -30.00   96
 53  ω     36.00  86.00   0.50    6.04    --  107.75 -77.00  90.00  100
 54  ω     73.00 108.00   0.50    6.04    --  107.75-110.00 -76.37   70
 55  ω     90.00 170.00   0.50    6.04    --  107.75  74.00 160.57  160
 56  ω    118.00 144.00   0.50    6.04    --  107.75  55.00-138.49   52
 57  ω    130.00 156.00   0.50    6.04    --  107.75  61.00  90.00   52
 58  ω    140.00 177.00   0.50    6.04    --  107.75  15.00 150.00   74
 59  ω     39.00  96.00   0.50    6.04    --  107.75 -77.00-150.00  114
 60  ω     99.00 177.00   0.50    6.04    --  107.75  15.00  60.00  156
 61  ω     37.00  63.00   0.50    6.04    --  107.75-125.00  30.00   52
 62  ω     56.00  83.00   0.50    6.04    --  107.75-154.00  17.63   54
 63  ω     36.00  66.00   0.50    6.04    --  107.75 -77.00   0.00   60
 64  ω     99.00 138.00   0.50    6.04    --  107.75  61.00  60.00   78
 65  ω    120.00 148.00   0.50    6.04    --  107.75  68.00  74.10   56
 66  ω     47.00  73.00   0.50    6.04    --  107.75 -77.00 150.00   52
 67  ω     39.00  69.00   0.50    6.04    --  107.75 -94.00   0.00   60
 68  ω     51.00  77.00   0.50    6.04    --  107.75 -94.00  90.00   52
 69  ω    100.00 135.00   0.50    6.04    --  107.75  41.00 142.44   70
 70  ω     36.00  70.00   0.50    6.04    --  107.75 -61.00-150.00   68
 71  ω     64.00  90.00   0.50    6.04    --  107.75 -94.00 -90.00   52
 72  ω     40.00  65.00   0.50    6.04    --  107.75 -77.00 139.42   50
 73  ω     81.00 106.00   0.50    6.04    --  107.75 -77.00 139.42   50
 74  ω     36.00  65.00   0.50    6.04    --  107.75-107.00 141.15   58
 75  ω     76.00 107.00   0.50    6.04    --  107.75-107.00 141.15   62
 76  ω     69.00 106.00   0.50    6.04    --  107.75-125.00  60.00   74
 77  ω     94.00 122.00   0.50    6.04    --  107.75 -82.00  13.76   56
 78  ω     76.00 107.00   0.50    6.04    --  107.75-102.00  95.37   62
 79  ω    141.00 174.00   0.50    6.04    --  107.75  41.00 142.44   66
 80  ω    127.00 153.00   0.50    6.04    --  107.75  45.00-150.00   52
 81  ω    109.00 174.00   0.50    6.04    --  107.75  45.00-120.00  130
 82  ω     97.00 145.00   0.50    6.04    --  107.75  30.00 -30.00   96
 83  ω     99.00 135.00   0.50    6.04    --  107.75  15.00-150.00   72
 84  ω    147.00 172.00   0.50    6.04    --  107.75  15.00-150.00   50
 85  ω     88.00 125.00   0.50    6.04    --  107.75  77.00 -60.00   74
 86  ω     57.00  83.00   0.50    6.04    --  107.75 -77.00 -30.00   52
 87  ω     50.00  76.00   0.50    6.04    --  107.75 -77.00  30.00   52
 88  ω    123.00 149.00   0.50    6.04    --  107.75 101.00 -44.01   52
 89  ω     84.00 110.00   0.50    6.04    --  107.75-125.00-180.00   52
 90  ω     68.00 108.00   0.50    6.04    --  107.75-125.00-150.00   80
 91  ω     44.00  71.00   0.50    6.04    --  107.75-107.00-150.87   54
 92  ω     85.00 120.00   0.50    6.04    --  107.75-136.00 115.95   70
 93  ω     98.00 124.00   0.50    6.04    --  107.75  45.00-180.00   52
 94  ω    109.00 144.00   0.50    6.04    --  107.75  30.00 -60.00   70
 95  ω    108.00 133.00   0.50    6.04    --  107.75  30.00  30.00   50
 96  ω    125.00 151.00   0.50    6.04    --  107.75 125.00-180.00   52
 97  ω    153.00 178.00   0.50    6.04    --  107.75 125.00 -90.00   50
 98  ω    121.00 147.00   0.50    6.04    --  107.75 125.00  30.00   52
 99  ω     98.00 150.00   0.50    6.04    --  107.75  30.00-180.00  104
100  ω     93.00 123.00   0.50    6.04    --  107.75  61.00  90.00   60
101  ω     36.00  71.00   0.50    6.04    --  107.75 -61.00-120.00   70
102  ω     74.00  99.00   0.50    6.04    --  107.75  -2.00-115.46   50
103  ω     41.00  66.00   0.50    6.04    --  107.75 -61.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0581425000
_diffrn_orient_matrix_UB_12      -0.0845280000
_diffrn_orient_matrix_UB_13      -0.0700982000
_diffrn_orient_matrix_UB_21      0.0047950000
_diffrn_orient_matrix_UB_22      -0.0596711000
_diffrn_orient_matrix_UB_23      0.0608031000
_diffrn_orient_matrix_UB_31      -0.1341296000
_diffrn_orient_matrix_UB_32      -0.0077568000
_diffrn_orient_matrix_UB_33      -0.0004784000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.219
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0758P)²+1.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12150
_reflns_number_total             12726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01690d2.cif
_cod_data_source_block           raad7_abs
_cod_depositor_comments
'Adding full bibliography for 7133137--7133141.cif.'
_cod_original_cell_volume        2987.76(6)
_cod_database_code               7133138
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C62H95CrLiN4O5
_chemical_oxdiff_usercomment     'Crystallized from THF/ether.'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.495
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=1-FVAR(1)
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C19(H19), C20(H20), C36(H36), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44C,H44D), C44(H44A,H44B), C45A(H45A,
 H45B), C45B(H45C,H45D), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C015(H01A,H01B,H01C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C1S(H1SA,
 H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.49471(2) 0.69903(2) 0.22005(2) 0.01567(8) Uani 1 1 d . . . . .
N1 N 0.48155(11) 0.68594(8) 0.32822(7) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.32561(11) 0.60731(8) 0.18746(7) 0.0179(2) Uani 1 1 d . . . . .
N3 N 0.42513(11) 0.71375(9) 0.11358(7) 0.0189(2) Uani 1 1 d . . . . .
N4 N 0.63290(11) 0.81528(8) 0.22190(7) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.70633(17) 0.62010(12) 0.42514(12) 0.0319(4) Uani 1 1 d . . . . .
H1A H 0.755490 0.592449 0.401151 0.048 Uiso 1 1 calc R U . . .
H1B H 0.615511 0.587064 0.396345 0.048 Uiso 1 1 calc R U . . .
H1C H 0.724778 0.617947 0.481934 0.048 Uiso 1 1 calc R U . . .
C2 C 0.88576(15) 0.76941(12) 0.45737(11) 0.0289(3) Uani 1 1 d . . . . .
H2A H 0.912018 0.766230 0.513824 0.043 Uiso 1 1 calc R U . . .
H2B H 0.906734 0.832536 0.454594 0.043 Uiso 1 1 calc R U . . .
H2C H 0.930334 0.742396 0.428314 0.043 Uiso 1 1 calc R U . . .
C3 C 0.74248(14) 0.71802(10) 0.41892(9) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.720542 0.717522 0.360329 0.025 Uiso 1 1 calc R U . . .
C4 C 0.66412(14) 0.76155(10) 0.45288(9) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.71211(15) 0.81405(10) 0.53200(9) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.796238 0.824501 0.564086 0.028 Uiso 1 1 calc R U . . .
C6 C 0.63933(16) 0.85098(11) 0.56433(10) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.672551 0.884906 0.618636 0.032 Uiso 1 1 calc R U . . .
C7 C 0.51765(16) 0.83834(11) 0.51721(10) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.468966 0.865156 0.539334 0.031 Uiso 1 1 calc R U . . .
C8 C 0.46548(14) 0.78682(10) 0.43776(9) 0.0211(3) Uani 1 1 d . . . . .
C9 C 0.53854(13) 0.74594(10) 0.40635(8) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.33317(15) 0.77786(11) 0.38735(10) 0.0241(3) Uani 1 1 d . . . . .
H10 H 0.308219 0.733459 0.335174 0.029 Uiso 1 1 calc R U . . .
C11 C 0.23339(17) 0.74171(13) 0.42822(12) 0.0327(4) Uani 1 1 d . . . . .
H11A H 0.232629 0.683524 0.438753 0.049 Uiso 1 1 calc R U . . .
H11B H 0.149417 0.734042 0.392754 0.049 Uiso 1 1 calc R U . . .
H11C H 0.254528 0.784527 0.479197 0.049 Uiso 1 1 calc R U . . .
C12 C 0.33304(16) 0.86748(12) 0.36790(10) 0.0283(3) Uani 1 1 d . . . . .
H12A H 0.356175 0.912265 0.418012 0.042 Uiso 1 1 calc R U . . .
H12B H 0.248149 0.858919 0.333184 0.042 Uiso 1 1 calc R U . . .
H12C H 0.394697 0.888570 0.340062 0.042 Uiso 1 1 calc R U . . .
C13 C 0.37931(13) 0.60949(10) 0.32341(9) 0.0179(3) Uani 1 1 d . . . . .
C14 C 0.35418(14) 0.57444(11) 0.38824(9) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.413797 0.600647 0.440965 0.026 Uiso 1 1 calc R U . . .
C15 C 0.24291(15) 0.50175(11) 0.37599(10) 0.0250(3) Uani 1 1 d . . . . .
H15 H 0.227785 0.478276 0.420321 0.030 Uiso 1 1 calc R U . . .
C015 C 0.57530(15) 0.60397(11) 0.20311(10) 0.0238(3) Uani 1 1 d . . . . .
H01A H 0.666509 0.630536 0.233005 0.036 Uiso 1 1 calc R U . . .
H01B H 0.562192 0.584661 0.145625 0.036 Uiso 1 1 calc R U . . .
H01C H 0.535229 0.551839 0.222704 0.036 Uiso 1 1 calc R U . . .
C16 C 0.15325(15) 0.46294(11) 0.29931(10) 0.0251(3) Uani 1 1 d . . . . .
H16 H 0.076409 0.414457 0.291923 0.030 Uiso 1 1 calc R U . . .
C17 C 0.17621(14) 0.49514(10) 0.23363(9) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.115148 0.468467 0.181403 0.026 Uiso 1 1 calc R U . . .
C18 C 0.28956(13) 0.56705(10) 0.24441(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.24228(13) 0.58740(10) 0.10714(9) 0.0192(3) Uani 1 1 d . . . . .
H19 H 0.194727 0.522791 0.077599 0.023 Uiso 1 1 calc R U . . .
C20 C 0.30193(14) 0.65282(10) 0.06296(9) 0.0207(3) Uani 1 1 d . . . . .
H20 H 0.290812 0.628944 0.005360 0.025 Uiso 1 1 calc R U . . .
C21 C 0.18470(14) 0.65648(11) 0.08331(10) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.19680(16) 0.73203(12) 0.14800(12) 0.0310(4) Uani 1 1 d . . . . .
H22A H 0.140232 0.708485 0.178460 0.046 Uiso 1 1 calc R U . . .
H22B H 0.173336 0.777555 0.123359 0.046 Uiso 1 1 calc R U . . .
H22C H 0.284723 0.759388 0.184420 0.046 Uiso 1 1 calc R U . . .
C23 C 0.06241(16) 0.62178(13) 0.01332(11) 0.0326(4) Uani 1 1 d . . . . .
H23A H 0.060672 0.571060 -0.024720 0.049 Uiso 1 1 calc R U . . .
H23B H 0.056924 0.670017 -0.013918 0.049 Uiso 1 1 calc R U . . .
H23C H -0.009757 0.601733 0.033150 0.049 Uiso 1 1 calc R U . . .
C24 C 0.48396(14) 0.79107(10) 0.09360(9) 0.0189(3) Uani 1 1 d . . . . .
C25 C 0.43859(15) 0.81855(11) 0.02372(9) 0.0238(3) Uani 1 1 d . . . . .
H25 H 0.357199 0.783130 -0.014240 0.029 Uiso 1 1 calc R U . . .
C26 C 0.51290(17) 0.89764(12) 0.01013(10) 0.0285(3) Uani 1 1 d . . . . .
H26 H 0.482391 0.916430 -0.037144 0.034 Uiso 1 1 calc R U . . .
C27 C 0.63208(17) 0.94933(11) 0.06582(11) 0.0282(3) Uani 1 1 d . . . . .
H27 H 0.682833 1.002847 0.055633 0.034 Uiso 1 1 calc R U . . .
C28 C 0.67836(15) 0.92419(11) 0.13613(10) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.760515 0.960025 0.172972 0.029 Uiso 1 1 calc R U . . .
C29 C 0.60393(14) 0.84585(10) 0.15289(9) 0.0190(3) Uani 1 1 d . . . . .
C30 C 0.75727(13) 0.86808(10) 0.27750(9) 0.0189(3) Uani 1 1 d . . . . .
C31 C 0.77516(14) 0.94029(10) 0.33967(9) 0.0210(3) Uani 1 1 d . . . . .
C32 C 0.89826(15) 0.99273(11) 0.39095(10) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.910676 1.040812 0.433352 0.031 Uiso 1 1 calc R U . . .
C33 C 1.00239(15) 0.97613(11) 0.38130(10) 0.0278(3) Uani 1 1 d . . . . .
H33 H 1.085350 1.012357 0.416863 0.033 Uiso 1 1 calc R U . . .
C34 C 0.98486(14) 0.90641(12) 0.31951(10) 0.0264(3) Uani 1 1 d . . . . .
H34 H 1.056579 0.895406 0.312763 0.032 Uiso 1 1 calc R U . . .
C35 C 0.86341(14) 0.85170(10) 0.26667(9) 0.0222(3) Uani 1 1 d . . . . .
C36 C 0.85158(14) 0.77899(11) 0.19774(10) 0.0248(3) Uani 1 1 d . . . . .
H36 H 0.759335 0.744071 0.167917 0.030 Uiso 1 1 calc R U . . .
C37 C 0.91198(16) 0.71364(12) 0.22892(12) 0.0315(4) Uani 1 1 d . . . . .
H37A H 1.003750 0.745855 0.254591 0.047 Uiso 1 1 calc R U . . .
H37B H 0.895862 0.664478 0.183755 0.047 Uiso 1 1 calc R U . . .
H37C H 0.874899 0.688867 0.268303 0.047 Uiso 1 1 calc R U . . .
C38 C 0.91389(17) 0.82139(13) 0.13895(11) 0.0325(4) Uani 1 1 d . . . . .
H38A H 0.873167 0.861490 0.117737 0.049 Uiso 1 1 calc R U . . .
H38B H 0.903762 0.773726 0.094359 0.049 Uiso 1 1 calc R U . . .
H38C H 1.004463 0.856001 0.167272 0.049 Uiso 1 1 calc R U . . .
C39 C 0.66398(15) 0.96352(11) 0.35017(10) 0.0253(3) Uani 1 1 d . . . . .
H39 H 0.587013 0.906551 0.330349 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6364(3) 1.02959(18) 0.30112(14) 0.0489(6) Uani 1 1 d . . . . .
H40A H 0.711916 1.085120 0.317356 0.073 Uiso 1 1 calc R U . . .
H40B H 0.565529 1.043496 0.310749 0.073 Uiso 1 1 calc R U . . .
H40C H 0.613964 1.002644 0.243723 0.073 Uiso 1 1 calc R U . . .
C41 C 0.68315(17) 1.00191(12) 0.43798(10) 0.0297(3) Uani 1 1 d . . . . .
H41A H 0.708263 0.962634 0.470979 0.045 Uiso 1 1 calc R U . . .
H41B H 0.603674 1.005477 0.442740 0.045 Uiso 1 1 calc R U . . .
H41C H 0.749816 1.062279 0.456658 0.045 Uiso 1 1 calc R U . . .
O1 O 0.39131(15) 0.28934(12) 0.26285(9) 0.0481(4) Uani 1 1 d . . . . .
O2 O 0.09451(14) 0.18727(11) 0.17494(9) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.27617(15) 0.10643(10) 0.13627(9) 0.0429(3) Uani 1 1 d . . . . .
O4 O 0.28562(12) 0.28598(8) 0.08072(8) 0.0295(3) Uani 1 1 d . . . . .
C42 C 0.3635(2) 0.35309(18) 0.31357(13) 0.0511(6) Uani 1 1 d . . . . .
H42A H 0.278285 0.324979 0.318297 0.061 Uiso 1 1 calc R U . . .
H42B H 0.366626 0.406531 0.291302 0.061 Uiso 1 1 calc R U . . .
C43 C 0.46514(18) 0.37899(13) 0.39412(11) 0.0334(4) Uani 1 1 d . . . . .
H43A H 0.435693 0.341203 0.429997 0.040 Uiso 1 1 calc R U . . .
H43B H 0.489767 0.443062 0.420530 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5747(2) 0.36277(18) 0.37498(16) 0.0533(6) Uani 1 1 d . . . . .
H44C H 0.596800 0.317409 0.401753 0.064 Uiso 0.574(14) 1 calc R U P A 2
H44D H 0.650552 0.419226 0.391837 0.064 Uiso 0.574(14) 1 calc R U P A 2
H44A H 0.629479 0.417168 0.363540 0.064 Uiso 0.426(14) 1 calc R U P A 1
H44B H 0.626645 0.348037 0.421066 0.064 Uiso 0.426(14) 1 calc R U P A 1
C45A C 0.5213(5) 0.2889(6) 0.3057(4) 0.042(2) Uani 0.426(14) 1 d . . P A 1
H45A H 0.513236 0.231385 0.321758 0.051 Uiso 0.426(14) 1 calc R U P A 1
H45B H 0.574755 0.297226 0.270390 0.051 Uiso 0.426(14) 1 calc R U P A 1
C45B C 0.5225(4) 0.3270(4) 0.2809(3) 0.0452(15) Uani 0.574(14) 1 d . . P A 2
H45C H 0.546482 0.376919 0.254116 0.054 Uiso 0.574(14) 1 calc R U P A 2
H45D H 0.555587 0.281224 0.263722 0.054 Uiso 0.574(14) 1 calc R U P A 2
C46 C 0.00061(19) 0.22647(14) 0.15345(12) 0.0371(4) Uani 1 1 d . . . . .
H46A H -0.047227 0.204699 0.095054 0.045 Uiso 1 1 calc R U . . .
H46B H 0.041439 0.292943 0.166420 0.045 Uiso 1 1 calc R U . . .
C47 C -0.0886(2) 0.19745(15) 0.20251(14) 0.0434(5) Uani 1 1 d . . . . .
H47A H -0.113128 0.247252 0.222210 0.052 Uiso 1 1 calc R U . . .
H47B H -0.166189 0.144747 0.170259 0.052 Uiso 1 1 calc R U . . .
C48 C -0.0086(2) 0.17367(17) 0.27141(15) 0.0476(5) Uani 1 1 d . . . . .
H48A H 0.047277 0.227825 0.315237 0.057 Uiso 1 1 calc R U . . .
H48B H -0.062297 0.129108 0.293377 0.057 Uiso 1 1 calc R U . . .
C49 C 0.0675(3) 0.13419(18) 0.23233(15) 0.0501(5) Uani 1 1 d . . . . .
H49A H 0.147120 0.139214 0.272805 0.060 Uiso 1 1 calc R U . . .
H49B H 0.018064 0.069960 0.204723 0.060 Uiso 1 1 calc R U . . .
C50 C 0.3643(2) 0.07308(17) 0.18209(17) 0.0528(6) Uani 1 1 d . . . . .
H50A H 0.394050 0.103140 0.240006 0.063 Uiso 1 1 calc R U . . .
H50B H 0.438746 0.083823 0.163321 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2923(3) -0.0261(2) 0.1684(2) 0.0722(8) Uani 1 1 d . . . . .
H51A H 0.241186 -0.038492 0.204810 0.087 Uiso 1 1 calc R U . . .
H51B H 0.350062 -0.059618 0.175638 0.087 Uiso 1 1 calc R U . . .
C52 C 0.2077(3) -0.04942(16) 0.08029(16) 0.0571(6) Uani 1 1 d . . . . .
H52A H 0.252815 -0.062697 0.043158 0.068 Uiso 1 1 calc R U . . .
H52B H 0.128557 -0.102088 0.069378 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1796(2) 0.03421(17) 0.07122(14) 0.0491(5) Uani 1 1 d . . . . .
H53A H 0.182488 0.047219 0.018584 0.059 Uiso 1 1 calc R U . . .
H53B H 0.094278 0.026309 0.074671 0.059 Uiso 1 1 calc R U . . .
C54 C 0.38142(17) 0.27938(12) 0.04508(11) 0.0299(3) Uani 1 1 d . . . . .
H54A H 0.342215 0.231826 -0.005650 0.036 Uiso 1 1 calc R U . . .
H54B H 0.446850 0.264797 0.082630 0.036 Uiso 1 1 calc R U . . .
C55 C 0.43989(18) 0.37087(13) 0.02875(12) 0.0337(4) Uani 1 1 d . . . . .
H55A H 0.463899 0.365015 -0.020629 0.040 Uiso 1 1 calc R U . . .
H55B H 0.515783 0.410531 0.074676 0.040 Uiso 1 1 calc R U . . .
C56 C 0.33311(17) 0.40675(12) 0.01808(11) 0.0307(4) Uani 1 1 d . . . . .
H56A H 0.366489 0.473367 0.029870 0.037 Uiso 1 1 calc R U . . .
H56B H 0.271083 0.382073 -0.037079 0.037 Uiso 1 1 calc R U . . .
C57 C 0.27483(17) 0.37230(12) 0.07999(11) 0.0300(3) Uani 1 1 d . . . . .
H57A H 0.321160 0.414203 0.133760 0.036 Uiso 1 1 calc R U . . .
H57B H 0.184664 0.365832 0.064697 0.036 Uiso 1 1 calc R U . . .
Li Li 0.2623(3) 0.2213(2) 0.16207(19) 0.0352(7) Uani 1 1 d . . . . .
O1S O 0.85036(13) 0.40114(10) 0.30400(8) 0.0358(3) Uani 1 1 d . . . . .
C1S C 0.7928(2) 0.43241(18) 0.17552(14) 0.0497(5) Uani 1 1 d . . . . .
H1SA H 0.782618 0.479226 0.147476 0.075 Uiso 1 1 calc R U . . .
H1SB H 0.710621 0.382677 0.160926 0.075 Uiso 1 1 calc R U . . .
H1SC H 0.853409 0.410007 0.159848 0.075 Uiso 1 1 calc R U . . .
C2S C 0.8416(2) 0.47128(15) 0.26501(13) 0.0395(4) Uani 1 1 d . . . . .
H2SA H 0.926183 0.520104 0.280616 0.047 Uiso 1 1 calc R U . . .
H2SB H 0.783051 0.496747 0.281067 0.047 Uiso 1 1 calc R U . . .
C3S C 0.91103(19) 0.43360(16) 0.38872(12) 0.0390(4) Uani 1 1 d . . . . .
H3SA H 0.860179 0.460319 0.412899 0.047 Uiso 1 1 calc R U . . .
H3SB H 0.996127 0.480587 0.400629 0.047 Uiso 1 1 calc R U . . .
C4S C 0.9229(3) 0.3556(2) 0.42315(15) 0.0551(6) Uani 1 1 d . . . . .
H4SA H 0.838563 0.308242 0.408867 0.083 Uiso 1 1 calc R U . . .
H4SB H 0.960482 0.375751 0.481912 0.083 Uiso 1 1 calc R U . . .
H4SC H 0.977287 0.331744 0.401151 0.083 Uiso 1 1 calc R U . . .
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'
Cr Cr -0.1635 2.4439 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -8 0.0298
-7 2 1 0.2018
0 9 -7 0.0315
0 4 -11 0.0280
-1 -3 11 0.0493
8 -3 -3 0.2083
1 -10 0 0.0298
0 -8 8 0.0298
-1 8 5 0.0246
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
N1 Cr N4 114.37(5) . . ?
N1 Cr C015 97.16(6) . . ?
N2 Cr N1 80.35(5) . . ?
N2 Cr N4 157.13(5) . . ?
N2 Cr C015 92.31(6) . . ?
N3 Cr N1 150.83(5) . . ?
N3 Cr N2 79.81(5) . . ?
N3 Cr N4 79.60(5) . . ?
N3 Cr C015 104.80(6) . . ?
N4 Cr C015 102.50(6) . . ?
C9 N1 Cr 133.10(10) . . ?
C13 N1 Cr 112.35(9) . . ?
C13 N1 C9 113.28(11) . . ?
C18 N2 Cr 117.60(10) . . ?
C18 N2 C19 122.47(12) . . ?
C19 N2 Cr 119.86(10) . . ?
C20 N3 Cr 119.73(10) . . ?
C24 N3 Cr 118.86(10) . . ?
C24 N3 C20 120.34(12) . . ?
C29 N4 Cr 113.23(9) . . ?
C29 N4 C30 113.48(12) . . ?
C30 N4 Cr 133.11(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 110.64(13) . . ?
C1 C3 H3 107.2 . . ?
C2 C3 H3 107.2 . . ?
C4 C3 C1 110.59(13) . . ?
C4 C3 C2 113.60(13) . . ?
C4 C3 H3 107.2 . . ?
C5 C4 C3 120.99(13) . . ?
C5 C4 C9 118.62(14) . . ?
C9 C4 C3 120.31(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.83(14) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.15(15) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.61(14) . . ?
C7 C8 C10 119.16(14) . . ?
C9 C8 C10 122.22(13) . . ?
C4 C9 N1 120.54(13) . . ?
C4 C9 C8 120.41(13) . . ?
C8 C9 N1 119.01(13) . . ?
C8 C10 H10 107.6 . . ?
C8 C10 C11 112.12(14) . . ?
C8 C10 C12 111.32(13) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.34(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 126.37(13) . . ?
N1 C13 C18 115.11(12) . . ?
C14 C13 C18 118.42(13) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.63(14) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.70(14) . . ?
C16 C15 H15 119.7 . . ?
Cr C015 H01A 109.5 . . ?
Cr C015 H01B 109.5 . . ?
Cr C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.08(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.09(14) . . ?
C18 C17 H17 120.0 . . ?
N2 C18 C13 112.36(13) . . ?
N2 C18 C17 127.57(14) . . ?
C17 C18 C13 119.98(13) . . ?
N2 C19 H19 118.3 . . ?
N2 C19 C20 109.68(12) . . ?
N2 C19 C21 117.87(12) . . ?
C20 C19 H19 118.3 . . ?
C20 C19 C21 60.66(10) . . ?
C21 C19 H19 118.3 . . ?
N3 C20 C19 110.46(12) . . ?
N3 C20 H20 117.7 . . ?
N3 C20 C21 119.48(13) . . ?
C19 C20 H20 117.7 . . ?
C19 C20 C21 60.62(10) . . ?
C21 C20 H20 117.7 . . ?
C19 C21 C20 58.72(10) . . ?
C22 C21 C19 119.00(13) . . ?
C22 C21 C20 120.42(13) . . ?
C22 C21 C23 114.82(14) . . ?
C23 C21 C19 116.75(14) . . ?
C23 C21 C20 115.81(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 126.73(14) . . ?
N3 C24 C29 112.71(13) . . ?
C25 C24 C29 120.56(14) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.86(15) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.92(15) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.28(15) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.24(15) . . ?
C29 C28 H28 119.9 . . ?
N4 C29 C24 114.95(13) . . ?
N4 C29 C28 127.05(14) . . ?
C28 C29 C24 118.00(14) . . ?
C31 C30 N4 120.36(13) . . ?
C35 C30 N4 119.69(13) . . ?
C35 C30 C31 119.81(13) . . ?
C30 C31 C39 121.37(13) . . ?
C32 C31 C30 118.96(14) . . ?
C32 C31 C39 119.64(14) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.42(15) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.51(15) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.28(15) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C36 122.49(13) . . ?
C34 C35 C30 118.99(14) . . ?
C34 C35 C36 118.48(14) . . ?
C35 C36 H36 108.4 . . ?
C35 C36 C37 111.36(14) . . ?
C35 C36 C38 110.55(14) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C38 109.65(14) . . ?
C38 C36 H36 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 H39 107.6 . . ?
C31 C39 C40 112.47(14) . . ?
C31 C39 C41 112.65(14) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 108.63(15) . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O1 C45A 109.5(2) . . ?
C42 O1 Li 117.16(16) . . ?
C45A O1 Li 133.3(3) . . ?
C45B O1 C42 104.2(2) . . ?
C45B O1 Li 129.4(2) . . ?
C46 O2 C49 109.23(15) . . ?
C46 O2 Li 129.22(16) . . ?
C49 O2 Li 119.11(16) . . ?
C50 O3 C53 109.57(18) . . ?
C50 O3 Li 128.21(18) . . ?
C53 O3 Li 121.44(17) . . ?
C54 O4 Li 117.36(14) . . ?
C57 O4 C54 109.33(13) . . ?
C57 O4 Li 124.93(14) . . ?
O1 C42 H42A 110.8 . . ?
O1 C42 H42B 110.8 . . ?
O1 C42 C43 104.97(17) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C42 C43 C44 104.48(17) . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
C43 C44 H44C 111.1 . . ?
C43 C44 H44D 111.1 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C43 C44 C45B 103.2(2) . . ?
H44C C44 H44D 109.1 . . ?
H44A C44 H44B 108.6 . . ?
C45A C44 C43 106.9(3) . . ?
C45A C44 H44A 110.4 . . ?
C45A C44 H44B 110.4 . . ?
C45B C44 H44C 111.1 . . ?
C45B C44 H44D 111.1 . . ?
O1 C45A H45A 110.8 . . ?
O1 C45A H45B 110.8 . . ?
C44 C45A O1 104.9(4) . . ?
C44 C45A H45A 110.8 . . ?
C44 C45A H45B 110.8 . . ?
H45A C45A H45B 108.9 . . ?
O1 C45B C44 104.2(3) . . ?
O1 C45B H45C 110.9 . . ?
O1 C45B H45D 110.9 . . ?
C44 C45B H45C 110.9 . . ?
C44 C45B H45D 110.9 . . ?
H45C C45B H45D 108.9 . . ?
O2 C46 H46A 110.4 . . ?
O2 C46 H46B 110.4 . . ?
O2 C46 C47 106.64(16) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 102.71(16) . . ?
C48 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C47 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C49 C48 C47 102.67(19) . . ?
C49 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
O2 C49 C48 104.64(17) . . ?
O2 C49 H49A 110.8 . . ?
O2 C49 H49B 110.8 . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
O3 C50 H50A 110.6 . . ?
O3 C50 H50B 110.6 . . ?
O3 C50 C51 105.6(2) . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C50 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
C50 C51 C52 101.3(2) . . ?
H51A C51 H51B 109.3 . . ?
C52 C51 H51A 111.5 . . ?
C52 C51 H51B 111.5 . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 104.0(2) . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
O3 C53 C52 106.27(19) . . ?
O3 C53 H53A 110.5 . . ?
O3 C53 H53B 110.5 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O4 C54 H54A 110.5 . . ?
O4 C54 H54B 110.5 . . ?
O4 C54 C55 106.01(13) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C54 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
C54 C55 C56 102.83(14) . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 H55A 111.2 . . ?
C56 C55 H55B 111.2 . . ?
C55 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C57 C56 C55 101.61(14) . . ?
C57 C56 H56A 111.4 . . ?
C57 C56 H56B 111.4 . . ?
O4 C57 C56 105.62(13) . . ?
O4 C57 H57A 110.6 . . ?
O4 C57 H57B 110.6 . . ?
C56 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
O1 Li O2 110.18(17) . . ?
O1 Li O3 108.06(17) . . ?
O3 Li O2 102.01(17) . . ?
O4 Li O1 109.22(18) . . ?
O4 Li O2 115.91(17) . . ?
O4 Li O3 111.06(17) . . ?
C2S O1S C3S 112.34(16) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 108.19(18) . . ?
O1S C2S H2SA 110.1 . . ?
O1S C2S H2SB 110.1 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
O1S C3S H3SA 110.1 . . ?
O1S C3S H3SB 110.1 . . ?
O1S C3S C4S 108.03(19) . . ?
H3SA C3S H3SB 108.4 . . ?
C4S C3S H3SA 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
Cr N1 1.9968(12) . ?
Cr N2 1.9382(12) . ?
Cr N3 1.9285(13) . ?
Cr N4 2.0398(12) . ?
Cr C015 2.0766(15) . ?
N1 C9 1.4284(18) . ?
N1 C13 1.3931(18) . ?
N2 C18 1.3582(19) . ?
N2 C19 1.4251(18) . ?
N3 C20 1.4269(18) . ?
N3 C24 1.3618(19) . ?
N4 C29 1.3804(19) . ?
N4 C30 1.4328(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.527(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.530(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.518(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.411(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(2) . ?
C8 C9 1.416(2) . ?
C8 C10 1.527(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.538(2) . ?
C10 C12 1.532(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(2) . ?
C13 C18 1.430(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(2) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.502(2) . ?
C19 C21 1.531(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.532(2) . ?
C21 C22 1.501(2) . ?
C21 C23 1.510(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.403(2) . ?
C24 C29 1.431(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(2) . ?
C30 C31 1.412(2) . ?
C30 C35 1.412(2) . ?
C31 C32 1.398(2) . ?
C31 C39 1.521(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(2) . ?
C35 C36 1.521(2) . ?
C36 H36 1.0000 . ?
C36 C37 1.535(2) . ?
C36 C38 1.537(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(3) . ?
C39 C41 1.525(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O1 C42 1.449(3) . ?
O1 C45A 1.521(6) . ?
O1 C45B 1.393(5) . ?
O1 Li 1.917(4) . ?
O2 C46 1.436(2) . ?
O2 C49 1.448(2) . ?
O2 Li 1.956(4) . ?
O3 C50 1.434(3) . ?
O3 C53 1.442(3) . ?
O3 Li 1.921(4) . ?
O4 C54 1.455(2) . ?
O4 C57 1.441(2) . ?
O4 Li 1.916(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.504(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.507(3) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45A 1.431(6) . ?
C44 C45B 1.570(6) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.533(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.502(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.535(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.525(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.516(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O1S C2S 1.421(2) . ?
O1S C3S 1.422(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.504(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.501(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
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
Cr N1 C9 C4 -79.58(18) . . . . ?
Cr N1 C9 C8 102.86(15) . . . . ?
Cr N1 C13 C14 170.61(12) . . . . ?
Cr N1 C13 C18 -12.94(15) . . . . ?
Cr N2 C18 C13 8.28(16) . . . . ?
Cr N2 C18 C17 -175.13(12) . . . . ?
Cr N2 C19 C20 -6.13(16) . . . . ?
Cr N2 C19 C21 -72.58(15) . . . . ?
Cr N3 C20 C19 3.62(16) . . . . ?
Cr N3 C20 C21 70.63(16) . . . . ?
Cr N3 C24 C25 -171.09(12) . . . . ?
Cr N3 C24 C29 9.23(16) . . . . ?
Cr N4 C29 C24 -0.02(15) . . . . ?
Cr N4 C29 C28 179.15(12) . . . . ?
Cr N4 C30 C31 -92.53(16) . . . . ?
Cr N4 C30 C35 91.83(16) . . . . ?
N1 C13 C14 C15 174.60(14) . . . . ?
N1 C13 C18 N2 3.50(18) . . . . ?
N1 C13 C18 C17 -173.39(13) . . . . ?
N2 C19 C20 N3 1.50(17) . . . . ?
N2 C19 C20 C21 -111.62(14) . . . . ?
N2 C19 C21 C20 98.03(14) . . . . ?
N2 C19 C21 C22 -11.9(2) . . . . ?
N2 C19 C21 C23 -156.65(14) . . . . ?
N3 C20 C21 C19 -98.20(15) . . . . ?
N3 C20 C21 C22 9.3(2) . . . . ?
N3 C20 C21 C23 154.87(14) . . . . ?
N3 C24 C25 C26 -176.88(15) . . . . ?
N3 C24 C29 N4 -5.59(18) . . . . ?
N3 C24 C29 C28 175.15(13) . . . . ?
N4 C30 C31 C32 -177.48(14) . . . . ?
N4 C30 C31 C39 0.7(2) . . . . ?
N4 C30 C35 C34 177.30(14) . . . . ?
N4 C30 C35 C36 -0.3(2) . . . . ?
C1 C3 C4 C5 97.07(17) . . . . ?
C1 C3 C4 C9 -79.67(18) . . . . ?
C2 C3 C4 C5 -28.0(2) . . . . ?
C2 C3 C4 C9 155.23(14) . . . . ?
C3 C4 C5 C6 -177.44(15) . . . . ?
C3 C4 C9 N1 2.8(2) . . . . ?
C3 C4 C9 C8 -179.69(13) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C5 C4 C9 N1 -174.02(13) . . . . ?
C5 C4 C9 C8 3.5(2) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
C6 C7 C8 C10 -177.69(15) . . . . ?
C7 C8 C9 N1 173.78(14) . . . . ?
C7 C8 C9 C4 -3.8(2) . . . . ?
C7 C8 C10 C11 -55.5(2) . . . . ?
C7 C8 C10 C12 68.66(19) . . . . ?
C9 N1 C13 C14 -20.5(2) . . . . ?
C9 N1 C13 C18 155.92(12) . . . . ?
C9 C4 C5 C6 -0.6(2) . . . . ?
C9 C8 C10 C11 125.64(16) . . . . ?
C9 C8 C10 C12 -110.21(17) . . . . ?
C10 C8 C9 N1 -7.3(2) . . . . ?
C10 C8 C9 C4 175.09(14) . . . . ?
C13 N1 C9 C4 114.58(15) . . . . ?
C13 N1 C9 C8 -62.97(17) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C13 C18 N2 -179.75(13) . . . . ?
C14 C13 C18 C17 3.4(2) . . . . ?
C14 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 N2 -178.77(15) . . . . ?
C16 C17 C18 C13 -2.4(2) . . . . ?
C18 N2 C19 C20 170.86(13) . . . . ?
C18 N2 C19 C21 104.41(16) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
C19 N2 C18 C13 -168.78(13) . . . . ?
C19 N2 C18 C17 7.8(2) . . . . ?
C19 C20 C21 C22 107.53(16) . . . . ?
C19 C20 C21 C23 -106.93(15) . . . . ?
C20 N3 C24 C25 -3.0(2) . . . . ?
C20 N3 C24 C29 177.32(12) . . . . ?
C20 C19 C21 C22 -109.91(16) . . . . ?
C20 C19 C21 C23 105.32(16) . . . . ?
C21 C19 C20 N3 113.13(14) . . . . ?
C24 N3 C20 C19 -164.37(13) . . . . ?
C24 N3 C20 C21 -97.36(16) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C25 C24 C29 N4 174.70(13) . . . . ?
C25 C24 C29 C28 -4.6(2) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 N4 -175.55(15) . . . . ?
C27 C28 C29 C24 3.6(2) . . . . ?
C29 N4 C30 C31 92.67(16) . . . . ?
C29 N4 C30 C35 -82.97(17) . . . . ?
C29 C24 C25 C26 2.8(2) . . . . ?
C30 N4 C29 C24 175.85(12) . . . . ?
C30 N4 C29 C28 -5.0(2) . . . . ?
C30 C31 C32 C33 0.9(2) . . . . ?
C30 C31 C39 C40 -88.7(2) . . . . ?
C30 C31 C39 C41 148.16(15) . . . . ?
C30 C35 C36 C37 -124.69(16) . . . . ?
C30 C35 C36 C38 113.15(17) . . . . ?
C31 C30 C35 C34 1.6(2) . . . . ?
C31 C30 C35 C36 -176.00(14) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C31 C39 C40 89.5(2) . . . . ?
C32 C31 C39 C41 -33.7(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C33 C34 C35 C36 177.24(15) . . . . ?
C34 C35 C36 C37 57.66(19) . . . . ?
C34 C35 C36 C38 -64.50(19) . . . . ?
C35 C30 C31 C32 -1.8(2) . . . . ?
C35 C30 C31 C39 176.34(14) . . . . ?
C39 C31 C32 C33 -177.29(15) . . . . ?
O1 C42 C43 C44 25.1(3) . . . . ?
O2 C46 C47 C48 21.3(2) . . . . ?
O3 C50 C51 C52 35.5(3) . . . . ?
O4 C54 C55 C56 -26.79(18) . . . . ?
C42 O1 C45A C44 -8.9(7) . . . . ?
C42 O1 C45B C44 42.2(5) . . . . ?
C42 C43 C44 C45A -31.7(5) . . . . ?
C42 C43 C44 C45B -0.3(4) . . . . ?
C43 C44 C45A O1 24.8(7) . . . . ?
C43 C44 C45B O1 -25.7(5) . . . . ?
C45A O1 C42 C43 -10.5(5) . . . . ?
C45B O1 C42 C43 -43.1(4) . . . . ?
C46 O2 C49 C48 -23.9(3) . . . . ?
C46 C47 C48 C49 -34.9(2) . . . . ?
C47 C48 C49 O2 36.6(2) . . . . ?
C49 O2 C46 C47 1.4(2) . . . . ?
C50 O3 C53 C52 2.5(3) . . . . ?
C50 C51 C52 C53 -33.4(3) . . . . ?
C51 C52 C53 O3 19.8(3) . . . . ?
C53 O3 C50 C51 -24.6(3) . . . . ?
C54 O4 C57 C56 18.85(18) . . . . ?
C54 C55 C56 C57 37.06(18) . . . . ?
C55 C56 C57 O4 -34.79(18) . . . . ?
C57 O4 C54 C55 5.22(19) . . . . ?
Li O1 C42 C43 167.00(18) . . . . ?
Li O1 C45A C44 174.1(3) . . . . ?
Li O1 C45B C44 -173.1(2) . . . . ?
Li O2 C46 C47 -160.31(19) . . . . ?
Li O2 C49 C48 140.0(2) . . . . ?
Li O3 C50 C51 145.3(2) . . . . ?
Li O3 C53 C52 -168.12(18) . . . . ?
Li O4 C54 C55 -144.65(17) . . . . ?
Li O4 C57 C56 165.90(17) . . . . ?
C2S O1S C3S C4S -176.41(17) . . . . ?
C3S O1S C2S C1S 172.44(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3721 -4.7172 -8.4925 0.9724 -0.2331 -0.0093
-7.3875 1.5765 1.3332 0.2028 -0.0484 0.9780
-0.4264 8.9786 -7.1477 -0.2331 -0.9724 -0.0090
-0.0964 3.5257 -10.9825 0.4774 -0.8786 -0.0092
-0.7158 -3.2240 11.2466 -0.4742 0.8728 0.1156
7.6190 -2.7318 -2.7875 -0.0167 0.0300 -0.9994
0.6401 -9.8543 -0.4017 0.8239 0.5667 -0.0092
0.0823 -8.3225 8.1124 0.1300 0.9903 0.0496
-0.9513 8.0968 5.0241 -0.9813 -0.1822 0.0624
