#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:16:11 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133140.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_7133140
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         'C98 H132 Cr2 K2 N8 O4, C4 H8 O'
_chemical_formula_sum            'C102 H140 Cr2 K2 N8 O5'
_chemical_formula_weight         1740.41
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-22
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   41.8744(3)
_cell_length_b                   41.8744(3)
_cell_length_c                   15.47760(10)
_cell_measurement_reflns_used    40056
_cell_measurement_temperature    102.6(5)
_cell_measurement_theta_max      77.7300
_cell_measurement_theta_min      2.1130
_cell_volume                     23503.4(3)
_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      102.6(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -18.00   0.50    1.00    --  -48.30 134.00 -60.00  150
  2  ω    -63.00 -14.00   0.50    3.00    --  -86.25  55.00-113.00   98
  3  ω     37.00 159.00   0.50    3.00    --  107.75  -1.00  67.00  244
  4  ω     36.00  63.00   0.50    3.00    --  107.75 -55.00 104.00   54
  5  ω    -25.00  26.00   0.50    1.00    --   48.30 -19.00-150.00  102
  6  ω    -51.00 -14.00   0.50    3.00    --  -86.25  45.00 -60.00   74
  7  ω     36.00  71.00   0.50    3.00    --  107.75 -61.00  30.00   70
  8  ω    101.00 178.00   0.50    3.00    --  107.75  89.00-149.06  154
  9  ω     36.00 106.00   0.50    3.00    --  107.75 -77.00  90.00  140
 10  ω     93.00 178.00   0.50    3.00    --  107.75  61.00 -60.00  170
 11  ω     36.00  71.00   0.50    3.00    --  107.75 -61.00-120.00   70
 12  ω    104.00 178.00   0.50    3.00    --  107.75  93.00  -0.26  148
 13  ω     97.00 168.00   0.50    3.00    --  107.75  45.00-150.00  142
 14  ω    124.00 151.00   0.50    3.00    --  107.75 125.00 -90.00   54
 15  ω     56.00  82.00   0.50    3.00    --  107.75 -77.00-180.00   52
 16  ω     74.00 100.00   0.50    3.00    --  107.75 -77.00 120.00   52
 17  ω     37.00  71.00   0.50    3.00    --  107.75 -61.00-180.00   68
 18  ω     51.00  88.00   0.50    3.00    --  107.75-135.00  53.00   74
 19  ω     50.00  79.00   0.50    3.00    --  107.75-134.00-127.00   58
 20  ω     77.00 127.00   0.50    3.00    --  107.75 -80.00  16.75  100
 21  ω    123.00 160.00   0.50    3.00    --  107.75  30.00  60.00   74
 22  ω    106.00 155.00   0.50    3.00    --  107.75 125.00  90.00   98
 23  ω     99.00 129.00   0.50    3.00    --  107.75 125.00 -60.00   60
 24  ω     42.00  68.00   0.50    3.00    --  107.75 -77.00-120.00   52
 25  ω     98.00 124.00   0.50    3.00    --  107.75 125.00  30.00   52
 26  ω    133.00 159.00   0.50    3.00    --  107.75 125.00  30.00   52
 27  ω    105.00 153.00   0.50    3.00    --  107.75  61.00-180.00   96
 28  ω     36.00  61.00   0.50    3.00    --  107.75 -61.00  60.00   50
 29  ω     79.00 106.00   0.50    3.00    --  107.75-125.00-120.00   54
 30  ω     66.00 103.00   0.50    3.00    --  107.75-125.00   0.00   74
 31  ω    122.00 148.00   0.50    3.00    --  107.75  15.00 -90.00   52
 32  ω     53.00  79.00   0.50    3.00    --  107.75 -77.00   0.00   52
 33  ω     50.00  85.00   0.50    3.00    --  107.75 -77.00  30.00   70
 34  ω     39.00  64.00   0.50    3.00    --  107.75 -77.00 120.00   50
 35  ω    114.00 145.00   0.50    3.00    --  107.75  45.00  30.00   62
 36  ω     98.00 123.00   0.50    3.00    --  107.75  30.00-150.00   50
 37  ω    153.00 178.00   0.50    3.00    --  107.75  77.00 -30.00   50
 38  ω     36.00  62.00   0.50    3.00    --  107.75 -80.00  16.75   52
 39  ω    106.00 132.00   0.50    3.00    --  107.75  45.00  30.00   52
 40  ω   -116.00 -67.00   0.50    1.00    --  -48.30-135.00  53.00   98
 41  ω    -21.00  26.00   0.50    1.00    --  -48.30  19.00 150.00   94
 42  ω     43.00  81.00   0.50    1.00    --   48.30-125.00 120.00   76
 43  ω    137.00 172.00   0.50    3.00    --  107.75  45.00   0.00   70
 44  ω     99.00 125.00   0.50    3.00    --  107.75  30.00   0.00   52
 45  ω     97.00 123.00   0.50    3.00    --  107.75  45.00-180.00   52
 46  ω     37.00  66.00   0.50    3.00    --  107.75 -61.00 120.00   58
 47  ω     85.00 111.00   0.50    3.00    --  107.75-125.00 150.00   52
 48  ω    140.00 166.00   0.50    3.00    --  107.75  61.00-150.00   52
 49  ω    102.00 128.00   0.50    3.00    --  107.75  15.00   0.00   52
 50  ω    133.00 159.00   0.50    3.00    --  107.75  15.00   0.00   52
 51  ω     86.00 131.00   0.50    3.00    --  107.75  77.00  30.00   90
 52  ω    116.00 162.00   0.50    3.00    --  107.75  77.00 120.00   92
 53  ω     36.00  61.00   0.50    3.00    --  107.75 -61.00 -60.00   50
 54  ω     66.00 109.00   0.50    3.00    --  107.75-115.00 172.80   86
 55  ω     93.00 118.00   0.50    3.00    --  107.75  61.00-180.00   50
 56  ω    106.00 132.00   0.50    3.00    --  107.75  15.00 -60.00   52
 57  ω     99.00 125.00   0.50    3.00    --  107.75  61.00-150.00   52
 58  ω    105.00 131.00   0.50    3.00    --  107.75  30.00  30.00   52
 59  ω     36.00  61.00   0.50    3.00    --  107.75 -61.00-180.00   50
 60  ω     43.00  69.00   0.50    3.00    --  107.75 -61.00  90.00   52
 61  ω     61.00 107.00   0.50    3.00    --  107.75-125.00 -90.00   92
 62  ω    122.00 148.00   0.50    3.00    --  107.75  15.00  90.00   52
 63  ω     87.00 112.00   0.50    3.00    --  107.75  77.00-180.00   50
 64  ω    130.00 169.00   0.50    3.00    --  107.75  77.00 150.00   78
 65  ω     81.00 106.00   0.50    3.00    --  107.75 -77.00 -90.00   50
 66  ω     81.00 106.00   0.50    3.00    --  107.75 -91.00  40.42   50
 67  ω     44.00  70.00   0.50    3.00    --  107.75-125.00-180.00   52
 68  ω     38.00  73.00   0.50    3.00    --  107.75-125.00 -30.00   70
 69  ω     53.00  79.00   0.50    3.00    --  107.75-125.00  90.00   52
 70  ω     39.00  65.00   0.50    3.00    --  107.75 -61.00 -30.00   52
 71  ω    146.00 172.00   0.50    3.00    --  107.75  45.00-180.00   52
 72  ω    110.00 136.00   0.50    3.00    --  107.75  61.00  60.00   52
 73  ω     89.00 115.00   0.50    3.00    --  107.75 -87.00 157.80   52
 74  ω    151.00 177.00   0.50    3.00    --  107.75  45.00  30.00   52
;
_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      0.0006706000
_diffrn_orient_matrix_UB_12      -0.0363678000
_diffrn_orient_matrix_UB_13      -0.0073705000
_diffrn_orient_matrix_UB_21      -0.0003229000
_diffrn_orient_matrix_UB_22      0.0025671000
_diffrn_orient_matrix_UB_23      -0.0992646000
_diffrn_orient_matrix_UB_31      0.0424503000
_diffrn_orient_matrix_UB_32      0.0218182000
_diffrn_orient_matrix_UB_33      -0.0006518000
_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  0.0807
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            156996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.090
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_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 brown'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       plate
_exptl_crystal_F_000             8406
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         11157
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1504P)²+26.3877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9266
_reflns_number_total             11157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01690d2.cif
_cod_data_source_block           raad10_abs
_cod_depositor_comments
'Adding full bibliography for 7133137--7133141.cif.'
_cod_original_cell_volume        23503.4(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7133140
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C53H74CrKN4O3
_chemical_oxdiff_usercomment     'Crystallized from THF/hexanes.'
_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   0.802
_shelx_estimated_absorpt_t_min   0.601
_reflns_odcompleteness_completeness 98.58
_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. Restrained distances
 O3-C53 = O3-C50
 1.44 with sigma of 0.02
 C53-C52 = C51-C50
 1.53 with sigma of 0.02
 C52-C51
 1.54 with sigma of 0.02
 O3-C52 = O3-C51 = C53-C51 = C52-C50
 2.38 with sigma of 0.04
 C52-C50 \\sim C53-C51
 with sigma of 0.04
 O3-C52 \\sim O3-C51
 with sigma of 0.04
 C53-C52 \\sim C52-C51 \\sim C51-C50
 with sigma of 0.02
 O3-C53 \\sim O3-C50
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O2) = Uanis(O2B)
Uanis(C49) = Uanis(C46B)
Uanis(C48) = Uanis(C47B)
Uanis(C46) = Uanis(C49B)
4. Rigid body (RIGU) restrains
 O3, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O2, C46, C47, C48, C49} sigma for 1-2: 0.02, 1-3: 0.02
{O2B, C49B, C48, C47B, C46B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O1, C42, C43, C44, C45}
6. Others
 Sof(H48C)=Sof(H48D)=Sof(O2B)=Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C47B)=
 Sof(H47C)=Sof(H47D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(O2)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H48A)=
 Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
 Fixed Sof: O3(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 C52(0.5) H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C19(H19), C20(H20), C36(H36), C39(H39)
7.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C48(H48C,H48D), C49(H49A,H49B),
 C49B(H49C,H49D), C47B(H47C,H47D), C46B(H46C,H46D), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B)
7.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)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_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 0.69753(2) 0.51036(2) 0.48573(2) 0.03487(14) Uani 1 1 d . . . . .
K K 0.76297(2) 0.54916(3) 0.16364(4) 0.0703(2) Uani 1 1 d . . . . .
O1 O 0.69296(6) 0.52764(6) 0.14258(13) 0.0553(5) Uani 1 1 d D . . . .
C42 C 0.68016(9) 0.53169(10) 0.0591(2) 0.0601(8) Uani 1 1 d D . . . .
H42A H 0.696781 0.532157 0.013035 0.072 Uiso 1 1 calc R U . . .
H42B H 0.679382 0.554914 0.056537 0.072 Uiso 1 1 calc R U . . .
C43 C 0.64207(9) 0.49896(10) 0.0479(2) 0.0596(7) Uani 1 1 d D . . . .
H43A H 0.642883 0.477869 0.021385 0.072 Uiso 1 1 calc R U . . .
H43B H 0.626291 0.505218 0.012432 0.072 Uiso 1 1 calc R U . . .
C44 C 0.62873(9) 0.49085(9) 0.1417(2) 0.0554(7) Uani 1 1 d D . . . .
H44A H 0.619446 0.507236 0.161206 0.067 Uiso 1 1 calc R U . . .
H44B H 0.609044 0.464851 0.148897 0.067 Uiso 1 1 calc R U . . .
C45 C 0.66247(9) 0.49850(9) 0.18915(19) 0.0562(7) Uani 1 1 d D . . . .
H45A H 0.661668 0.506354 0.249058 0.067 Uiso 1 1 calc R U . . .
H45B H 0.664898 0.476173 0.191237 0.067 Uiso 1 1 calc R U . . .
O2 O 0.78305(18) 0.61247(18) 0.0594(4) 0.0862(15) Uani 0.616(5) 1 d D . P A 1
C46 C 0.7659(2) 0.6310(2) 0.0236(4) 0.0808(15) Uani 0.616(5) 1 d D . P A 1
H46A H 0.771282 0.652726 0.059325 0.097 Uiso 0.616(5) 1 calc R U P A 1
H46B H 0.738806 0.614342 0.022161 0.097 Uiso 0.616(5) 1 calc R U P A 1
C47 C 0.78012(19) 0.6428(2) -0.0652(4) 0.083(2) Uani 0.616(5) 1 d D . P A 1
H47A H 0.760131 0.630268 -0.108274 0.100 Uiso 0.616(5) 1 calc R U P A 1
H47B H 0.791068 0.669793 -0.071726 0.100 Uiso 0.616(5) 1 calc R U P A 1
C48 C 0.8080(2) 0.6321(2) -0.0762(4) 0.141(3) Uani 1 1 d D . . . .
H48A H 0.829699 0.651555 -0.107256 0.169 Uiso 0.616(5) 1 calc R U P A 1
H48B H 0.797944 0.608821 -0.109220 0.169 Uiso 0.616(5) 1 calc R U P A 1
H48C H 0.793846 0.643433 -0.099137 0.169 Uiso 0.384(5) 1 calc R U P A 2
H48D H 0.823210 0.630769 -0.123404 0.169 Uiso 0.384(5) 1 calc R U P A 2
C49 C 0.8181(2) 0.6273(2) 0.0123(6) 0.102(2) Uani 0.616(5) 1 d D . P A 1
H49A H 0.827488 0.609793 0.013243 0.122 Uiso 0.616(5) 1 calc R U P A 1
H49B H 0.837051 0.651149 0.037116 0.122 Uiso 0.616(5) 1 calc R U P A 1
O2B O 0.7846(3) 0.5977(2) 0.0494(6) 0.0862(15) Uani 0.384(5) 1 d D . P A 2
C49B C 0.7837(3) 0.5964(2) -0.0431(6) 0.0808(15) Uani 0.384(5) 1 d D . P A 2
H49C H 0.791324 0.578863 -0.063769 0.097 Uiso 0.384(5) 1 calc R U P A 2
H49D H 0.758310 0.587866 -0.063750 0.097 Uiso 0.384(5) 1 calc R U P A 2
C47B C 0.8313(5) 0.6538(4) -0.0044(8) 0.141(3) Uani 0.384(5) 1 d D . P A 2
H47C H 0.835975 0.679445 -0.007141 0.169 Uiso 0.384(5) 1 calc R U P A 2
H47D H 0.855205 0.654438 -0.005919 0.169 Uiso 0.384(5) 1 calc R U P A 2
C46B C 0.8109(4) 0.6355(3) 0.0746(7) 0.102(2) Uani 0.384(5) 1 d D . P A 2
H46C H 0.827841 0.635878 0.119610 0.122 Uiso 0.384(5) 1 calc R U P A 2
H46D H 0.797829 0.647968 0.097424 0.122 Uiso 0.384(5) 1 calc R U P A 2
N1 N 0.66541(6) 0.50661(7) 0.58499(13) 0.0477(5) Uani 1 1 d . . . . .
N2 N 0.66416(6) 0.45745(6) 0.48634(13) 0.0406(4) Uani 1 1 d . . . . .
N3 N 0.72383(6) 0.49536(6) 0.40763(12) 0.0379(4) Uani 1 1 d . . . . .
N4 N 0.73876(6) 0.56020(6) 0.44909(13) 0.0389(4) Uani 1 1 d . . . . .
C1 C 0.66344(12) 0.60908(14) 0.5585(4) 0.0915(14) Uani 1 1 d . . . . .
H1A H 0.649706 0.615426 0.599704 0.137 Uiso 1 1 calc R U . . .
H1B H 0.657627 0.612944 0.499490 0.137 Uiso 1 1 calc R U . . .
H1C H 0.689954 0.624781 0.568893 0.137 Uiso 1 1 calc R U . . .
C2 C 0.61086(11) 0.54408(14) 0.5600(3) 0.0868(14) Uani 1 1 d . . . . .
H2A H 0.604056 0.518072 0.563815 0.130 Uiso 1 1 calc R U . . .
H2B H 0.603399 0.548821 0.503652 0.130 Uiso 1 1 calc R U . . .
H2C H 0.598376 0.549785 0.605945 0.130 Uiso 1 1 calc R U . . .
C3 C 0.65251(10) 0.56831(12) 0.5704(3) 0.0747(11) Uani 1 1 d . . . . .
H3 H 0.664107 0.561965 0.521869 0.090 Uiso 1 1 calc R U . . .
C4 C 0.66589(9) 0.55996(12) 0.6531(2) 0.0707(11) Uani 1 1 d . . . . .
C5 C 0.67031(12) 0.58047(16) 0.7286(3) 0.0968(17) Uani 1 1 d . . . . .
H5 H 0.665131 0.600110 0.726916 0.116 Uiso 1 1 calc R U . . .
C6 C 0.68192(14) 0.5728(2) 0.8048(3) 0.117(2) Uani 1 1 d . . . . .
H6 H 0.684311 0.586646 0.855383 0.140 Uiso 1 1 calc R U . . .
C7 C 0.68996(12) 0.54510(18) 0.8071(2) 0.100(2) Uani 1 1 d . . . . .
H7 H 0.698507 0.540367 0.859715 0.120 Uiso 1 1 calc R U . . .
C8 C 0.68611(10) 0.52302(13) 0.73410(19) 0.0735(11) Uani 1 1 d . . . . .
C9 C 0.67281(8) 0.53062(10) 0.65734(18) 0.0602(9) Uani 1 1 d . . . . .
C10 C 0.69569(11) 0.49325(13) 0.7399(2) 0.0799(13) Uani 1 1 d . . . . .
H10 H 0.687288 0.478824 0.684948 0.096 Uiso 1 1 calc R U . . .
C11 C 0.73800(11) 0.50941(14) 0.7458(2) 0.0849(13) Uani 1 1 d . . . . .
H11A H 0.747709 0.526082 0.795501 0.127 Uiso 1 1 calc R U . . .
H11B H 0.749683 0.523080 0.692774 0.127 Uiso 1 1 calc R U . . .
H11C H 0.743343 0.489292 0.752842 0.127 Uiso 1 1 calc R U . . .
C12 C 0.67694(14) 0.46575(19) 0.8147(3) 0.122(3) Uani 1 1 d . . . . .
H12A H 0.683303 0.479143 0.869679 0.184 Uiso 1 1 calc R U . . .
H12B H 0.685474 0.447813 0.815146 0.184 Uiso 1 1 calc R U . . .
H12C H 0.650137 0.452825 0.806763 0.184 Uiso 1 1 calc R U . . .
C13 C 0.63621(8) 0.47105(9) 0.59877(16) 0.0536(7) Uani 1 1 d . . . . .
C14 C 0.60884(9) 0.45993(13) 0.6625(2) 0.0784(13) Uani 1 1 d . . . . .
H14 H 0.607931 0.477952 0.698079 0.094 Uiso 1 1 calc R U . . .
C15 C 0.58314(10) 0.42298(14) 0.6743(2) 0.0942(17) Uani 1 1 d . . . . .
H15 H 0.564952 0.416016 0.718062 0.113 Uiso 1 1 calc R U . . .
C16 C 0.58355(10) 0.39607(12) 0.6233(2) 0.0827(14) Uani 1 1 d . . . . .
H16 H 0.565906 0.370844 0.632647 0.099 Uiso 1 1 calc R U . . .
C17 C 0.60993(9) 0.40597(10) 0.55784(19) 0.0606(8) Uani 1 1 d . . . . .
H17 H 0.610108 0.387524 0.522430 0.073 Uiso 1 1 calc R U . . .
C18 C 0.63608(7) 0.44322(8) 0.54484(16) 0.0489(6) Uani 1 1 d . . . . .
C19 C 0.67377(7) 0.43434(7) 0.43843(17) 0.0435(5) Uani 1 1 d . . . . .
H19 H 0.653625 0.412943 0.406702 0.052 Uiso 1 1 calc R U . . .
C20 C 0.70982(7) 0.45703(7) 0.39242(17) 0.0412(5) Uani 1 1 d . . . . .
H20 H 0.711900 0.449426 0.332379 0.049 Uiso 1 1 calc R U . . .
C21 C 0.70720(8) 0.43146(8) 0.46646(19) 0.0487(6) Uani 1 1 d . . . . .
C22 C 0.70661(9) 0.39636(9) 0.4402(3) 0.0615(8) Uani 1 1 d . . . . .
H22A H 0.695468 0.378073 0.486539 0.092 Uiso 1 1 calc R U . . .
H22B H 0.731881 0.401636 0.429955 0.092 Uiso 1 1 calc R U . . .
H22C H 0.692092 0.386647 0.387254 0.092 Uiso 1 1 calc R U . . .
C23 C 0.72490(8) 0.44673(10) 0.5522(2) 0.0571(7) Uani 1 1 d . . . . .
H23A H 0.728984 0.471771 0.558864 0.086 Uiso 1 1 calc R U . . .
H23B H 0.748587 0.447356 0.555386 0.086 Uiso 1 1 calc R U . . .
H23C H 0.708709 0.431026 0.598577 0.086 Uiso 1 1 calc R U . . .
C24 C 0.75664(6) 0.52182(7) 0.37493(14) 0.0362(5) Uani 1 1 d . . . . .
C25 C 0.78173(7) 0.51663(7) 0.32555(15) 0.0392(5) Uani 1 1 d . . . . .
H25 H 0.776686 0.492370 0.312506 0.047 Uiso 1 1 calc R U . . .
C26 C 0.81411(7) 0.54699(8) 0.29547(16) 0.0451(6) Uani 1 1 d . . . . .
H26 H 0.831212 0.543382 0.262618 0.054 Uiso 1 1 calc R U . . .
C27 C 0.82139(7) 0.58273(8) 0.31368(18) 0.0497(6) Uani 1 1 d . . . . .
H27 H 0.843362 0.603326 0.292679 0.060 Uiso 1 1 calc R U . . .
C28 C 0.79663(7) 0.58835(8) 0.36245(17) 0.0463(6) Uani 1 1 d . . . . .
H28 H 0.801610 0.612765 0.373022 0.056 Uiso 1 1 calc R U . . .
C29 C 0.76445(7) 0.55842(7) 0.39612(15) 0.0385(5) Uani 1 1 d . . . . .
C30 C 0.74455(7) 0.59651(7) 0.46310(17) 0.0429(5) Uani 1 1 d . . . . .
C31 C 0.76324(8) 0.61638(8) 0.53778(19) 0.0489(6) Uani 1 1 d . . . . .
C32 C 0.77028(9) 0.65263(8) 0.5470(2) 0.0590(8) Uani 1 1 d . . . . .
H32 H 0.782940 0.666316 0.596875 0.071 Uiso 1 1 calc R U . . .
C33 C 0.75930(10) 0.66893(9) 0.4854(3) 0.0650(8) Uani 1 1 d . . . . .
H33 H 0.764666 0.693663 0.492566 0.078 Uiso 1 1 calc R U . . .
C34 C 0.74039(10) 0.64901(9) 0.4129(2) 0.0625(8) Uani 1 1 d . . . . .
H34 H 0.732371 0.660085 0.371126 0.075 Uiso 1 1 calc R U . . .
C35 C 0.73296(8) 0.61300(8) 0.4005(2) 0.0517(6) Uani 1 1 d . . . . .
C36 C 0.71284(10) 0.59239(8) 0.3192(2) 0.0559(7) Uani 1 1 d . . . . .
H36 H 0.712889 0.568539 0.317863 0.067 Uiso 1 1 calc R U . . .
C37 C 0.73252(13) 0.61406(12) 0.2379(2) 0.0759(10) Uani 1 1 d . . . . .
H37A H 0.730760 0.636505 0.234758 0.114 Uiso 1 1 calc R U . . .
H37B H 0.720883 0.598818 0.186745 0.114 Uiso 1 1 calc R U . . .
H37C H 0.758520 0.620741 0.240076 0.114 Uiso 1 1 calc R U . . .
C38 C 0.67255(11) 0.58340(10) 0.3199(3) 0.0694(9) Uani 1 1 d . . . . .
H38A H 0.660430 0.569670 0.372530 0.104 Uiso 1 1 calc R U . . .
H38B H 0.659761 0.568414 0.269175 0.104 Uiso 1 1 calc R U . . .
H38C H 0.671721 0.606371 0.318384 0.104 Uiso 1 1 calc R U . . .
C39 C 0.77697(9) 0.59998(8) 0.6042(2) 0.0564(7) Uani 1 1 d . . . . .
H39 H 0.761711 0.572553 0.598971 0.068 Uiso 1 1 calc R U . . .
C40 C 0.77277(12) 0.61012(12) 0.6966(2) 0.0776(11) Uani 1 1 d . . . . .
H40A H 0.789011 0.636664 0.705321 0.116 Uiso 1 1 calc R U . . .
H40B H 0.779465 0.596496 0.737264 0.116 Uiso 1 1 calc R U . . .
H40C H 0.747121 0.603706 0.706504 0.116 Uiso 1 1 calc R U . . .
C41 C 0.81680(12) 0.61054(12) 0.5877(3) 0.0721(9) Uani 1 1 d . . . . .
H41A H 0.818976 0.602335 0.529767 0.108 Uiso 1 1 calc R U . . .
H41B H 0.824612 0.598720 0.630830 0.108 Uiso 1 1 calc R U . . .
H41C H 0.832517 0.637377 0.591685 0.108 Uiso 1 1 calc R U . . .
O3 O 0.6721(2) 0.60957(17) 0.0105(5) 0.0968(18) Uani 0.5 1 d D U P . .
C50 C 0.6788(2) 0.64213(19) 0.0536(5) 0.0779(19) Uani 0.5 1 d D U P . .
H50A H 0.676966 0.659214 0.012339 0.093 Uiso 0.5 1 calc R U P . .
H50B H 0.703876 0.654677 0.078805 0.093 Uiso 0.5 1 calc R U P . .
C51 C 0.6502(2) 0.6316(3) 0.1246(5) 0.087(2) Uani 0.5 1 d D U P . .
H51A H 0.659634 0.628280 0.180520 0.105 Uiso 0.5 1 calc R U P . .
H51B H 0.642754 0.650496 0.131282 0.105 Uiso 0.5 1 calc R U P . .
C52 C 0.6190(3) 0.5961(3) 0.0925(8) 0.116(3) Uani 0.5 1 d D U P . .
H52A H 0.612828 0.575906 0.134162 0.139 Uiso 0.5 1 calc R U P . .
H52B H 0.596840 0.598199 0.081838 0.139 Uiso 0.5 1 calc R U P . .
C53 C 0.6334(3) 0.5899(3) 0.0115(8) 0.111(3) Uani 0.5 1 d D U P . .
H53A H 0.624541 0.563213 0.005000 0.133 Uiso 0.5 1 calc R U P . .
H53B H 0.623930 0.597728 -0.037853 0.133 Uiso 0.5 1 calc R U P . .
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'
K K 0.3868 1.0657 '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
13 -27 2 0.0787
-13 27 -2 0.0787
27 -16 1 0.0822
-27 16 -1 0.0822
15 12 -1 0.0836
-15 -12 1 0.0836
6 -4 -10 0.0408
-6 4 10 0.0408
13 4 8 0.0571
2 -12 9 0.0497
21 -9 6 0.0630
-1 12 -9 0.0573
12 -19 -7 0.0562
-13 19 7 0.0638
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 119.54(9) . . ?
N2 Cr N1 80.46(9) . . ?
N2 Cr N4 159.98(9) . . ?
N3 Cr N1 157.51(10) . . ?
N3 Cr N2 80.48(9) . . ?
N3 Cr N4 80.14(9) . . ?
O1 K O2 90.48(14) . . ?
O1 K C14 110.68(9) . 17 ?
O1 K C15 86.18(9) . 17 ?
O1 K C16 72.80(8) . 17 ?
O1 K C17 85.48(8) . 17 ?
O1 K C24 96.73(6) . . ?
O1 K C25 115.49(7) . . ?
O1 K C26 140.24(7) . . ?
O1 K C27 136.96(7) . . ?
O1 K C28 113.34(7) . . ?
O2 K C14 87.36(15) . 17 ?
O2 K C15 87.25(18) . 17 ?
O2 K C16 108.54(17) . 17 ?
O2 K C17 130.74(16) . 17 ?
O2 K C24 142.03(16) . . ?
O2 K C25 146.74(16) . . ?
O2 K C26 122.14(16) . . ?
O2 K C27 101.57(16) . . ?
O2 K C28 101.71(16) . . ?
O2B K O1 94.6(3) . . ?
O2B K C24 151.9(3) . . ?
O2B K C25 148.5(3) . . ?
O2B K C26 122.3(3) . . ?
O2B K C27 105.9(3) . . ?
O2B K C28 110.4(3) . . ?
C14 K C17 49.54(11) 17 17 ?
C14 K C24 123.76(8) 17 . ?
C14 K C28 134.83(9) 17 . ?
C15 K C14 24.51(11) 17 17 ?
C15 K C16 25.44(14) 17 17 ?
C15 K C17 43.52(11) 17 17 ?
C15 K C24 130.30(10) 17 . ?
C15 K C25 113.53(9) 17 . ?
C15 K C27 135.00(9) 17 . ?
C15 K C28 158.14(8) 17 . ?
C16 K C14 43.56(12) 17 17 ?
C16 K C17 24.63(9) 17 17 ?
C16 K C24 109.21(9) 17 . ?
C16 K C27 137.51(9) 17 . ?
C16 K C28 149.18(9) 17 . ?
C17 K C24 87.08(7) 17 . ?
C17 K C28 124.85(7) 17 . ?
C24 K C28 41.54(6) . . ?
C25 K C14 101.15(7) . 17 ?
C25 K C16 99.24(9) . 17 ?
C25 K C17 74.68(7) . 17 ?
C25 K C24 24.11(6) . . ?
C25 K C27 45.31(7) . . ?
C25 K C28 50.22(7) . . ?
C26 K C14 94.24(8) . 17 ?
C26 K C15 114.91(8) . 17 ?
C26 K C16 111.62(9) . 17 ?
C26 K C17 88.26(8) . 17 ?
C26 K C24 43.69(6) . . ?
C26 K C25 26.21(7) . . ?
C26 K C27 26.17(8) . . ?
C26 K C28 43.59(7) . . ?
C27 K C14 111.02(9) . 17 ?
C27 K C17 114.42(8) . 17 ?
C27 K C24 50.14(6) . . ?
C27 K C28 23.91(7) . . ?
C42 O1 K 119.28(17) . . ?
C42 O1 C45 108.9(2) . . ?
C45 O1 K 126.40(18) . . ?
O1 C42 H42A 110.4 . . ?
O1 C42 H42B 110.4 . . ?
O1 C42 C43 106.5(2) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C42 C43 H43A 111.5 . . ?
C42 C43 H43B 111.5 . . ?
C42 C43 C44 101.3(3) . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 H43A 111.5 . . ?
C44 C43 H43B 111.5 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 C43 102.7(2) . . ?
C45 C44 H44A 111.2 . . ?
C45 C44 H44B 111.2 . . ?
O1 C45 C44 106.3(2) . . ?
O1 C45 H45A 110.5 . . ?
O1 C45 H45B 110.5 . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C46 O2 K 137.8(4) . . ?
C46 O2 C49 104.5(5) . . ?
C49 O2 K 116.2(4) . . ?
O2 C46 H46A 110.0 . . ?
O2 C46 H46B 110.0 . . ?
O2 C46 C47 108.5(6) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
C46 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 C46 104.9(5) . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C47 C48 C49 105.3(6) . . ?
H48A C48 H48B 108.8 . . ?
H48C C48 H48D 108.6 . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
C49B C48 H48C 110.4 . . ?
C49B C48 H48D 110.4 . . ?
C49B C48 C47B 106.5(7) . . ?
C47B C48 H48C 110.4 . . ?
C47B C48 H48D 110.4 . . ?
O2 C49 C48 102.8(6) . . ?
O2 C49 H49A 111.2 . . ?
O2 C49 H49B 111.2 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
C49B O2B K 133.2(6) . . ?
C49B O2B C46B 107.4(7) . . ?
C46B O2B K 117.7(7) . . ?
C48 C49B O2B 109.3(7) . . ?
C48 C49B H49C 109.8 . . ?
C48 C49B H49D 109.8 . . ?
O2B C49B H49C 109.8 . . ?
O2B C49B H49D 109.8 . . ?
H49C C49B H49D 108.3 . . ?
C48 C47B H47C 110.5 . . ?
C48 C47B H47D 110.5 . . ?
C48 C47B C46B 106.0(8) . . ?
H47C C47B H47D 108.7 . . ?
C46B C47B H47C 110.5 . . ?
C46B C47B H47D 110.5 . . ?
O2B C46B C47B 105.7(9) . . ?
O2B C46B H46C 110.6 . . ?
O2B C46B H46D 110.6 . . ?
C47B C46B H46C 110.6 . . ?
C47B C46B H46D 110.6 . . ?
H46C C46B H46D 108.7 . . ?
C9 N1 Cr 130.26(18) . . ?
C13 N1 Cr 113.53(18) . . ?
C13 N1 C9 113.4(2) . . ?
C18 N2 Cr 118.28(19) . . ?
C18 N2 C19 121.5(2) . . ?
C19 N2 Cr 119.02(16) . . ?
C20 N3 Cr 119.14(16) . . ?
C24 N3 Cr 118.30(16) . . ?
C24 N3 C20 122.3(2) . . ?
C29 N4 Cr 113.44(16) . . ?
C29 N4 C30 115.1(2) . . ?
C30 N4 Cr 131.33(16) . . ?
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 H3 106.9 . . ?
C2 C3 C1 109.4(3) . . ?
C2 C3 H3 106.9 . . ?
C4 C3 C1 114.8(3) . . ?
C4 C3 C2 111.7(4) . . ?
C4 C3 H3 106.9 . . ?
C5 C4 C3 121.0(4) . . ?
C9 C4 C3 120.6(3) . . ?
C9 C4 C5 118.4(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.7(5) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C10 120.5(4) . . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C10 122.7(3) . . ?
C4 C9 N1 120.9(3) . . ?
C4 C9 C8 121.0(3) . . ?
C8 C9 N1 118.0(4) . . ?
C8 C10 H10 107.1 . . ?
C8 C10 C11 111.4(4) . . ?
C8 C10 C12 114.9(5) . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C12 C10 C11 109.0(4) . . ?
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 126.7(3) . . ?
N1 C13 C18 115.2(2) . . ?
C14 C13 C18 118.0(3) . . ?
K C14 H14 113.6 18_545 . ?
C13 C14 K 87.37(18) . 18_545 ?
C13 C14 H14 119.6 . . ?
C15 C14 K 69.6(2) . 18_545 ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
K C15 H15 106.5 18_545 . ?
C14 C15 K 85.9(3) . 18_545 ?
C14 C15 H15 119.5 . . ?
C16 C15 K 78.0(2) . 18_545 ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
K C16 H16 107.8 18_545 . ?
C15 C16 K 76.6(3) . 18_545 ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 K 85.8(2) . 18_545 ?
C17 C16 H16 120.0 . . ?
K C17 H17 114.9 18_545 . ?
C16 C17 K 69.6(2) . 18_545 ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 K 85.8(2) . 18_545 ?
C18 C17 H17 120.2 . . ?
N2 C18 K 123.92(16) . 18_545 ?
N2 C18 C13 112.4(2) . . ?
N2 C18 C17 127.2(3) . . ?
C13 C18 K 79.19(17) . 18_545 ?
C17 C18 K 70.93(19) . 18_545 ?
C17 C18 C13 120.3(3) . . ?
N2 C19 H19 117.7 . . ?
N2 C19 C20 110.7(2) . . ?
N2 C19 C21 119.1(2) . . ?
C20 C19 H19 117.7 . . ?
C20 C19 C21 60.87(18) . . ?
C21 C19 H19 117.7 . . ?
N3 C20 C19 110.6(2) . . ?
N3 C20 H20 117.3 . . ?
N3 C20 C21 120.5(2) . . ?
C19 C20 H20 117.3 . . ?
C19 C20 C21 60.38(17) . . ?
C21 C20 H20 117.3 . . ?
C19 C21 C20 58.75(17) . . ?
C22 C21 C19 115.5(2) . . ?
C22 C21 C20 116.0(3) . . ?
C23 C21 C19 119.7(3) . . ?
C23 C21 C20 121.1(2) . . ?
C23 C21 C22 114.6(3) . . ?
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 K 120.31(14) . . ?
N3 C24 C25 127.4(2) . . ?
N3 C24 C29 112.5(2) . . ?
C25 C24 K 65.98(13) . . ?
C25 C24 C29 120.1(2) . . ?
C29 C24 K 85.59(14) . . ?
K C25 H25 108.9 . . ?
C24 C25 K 89.91(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 K 71.20(15) . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
K C26 H26 104.3 . . ?
C25 C26 K 82.59(15) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 K 83.19(17) . . ?
C27 C26 H26 120.0 . . ?
K C27 H27 109.7 . . ?
C26 C27 K 70.64(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 K 89.85(17) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
K C28 H28 119.0 . . ?
C27 C28 K 66.24(16) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 K 85.69(15) . . ?
C29 C28 H28 119.6 . . ?
N4 C29 C24 115.1(2) . . ?
N4 C29 C28 126.7(2) . . ?
C28 C29 C24 118.2(2) . . ?
C31 C30 N4 120.0(2) . . ?
C35 C30 N4 120.0(2) . . ?
C35 C30 C31 120.0(3) . . ?
C30 C31 C39 121.2(3) . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C39 120.3(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C36 121.3(3) . . ?
C34 C35 C30 119.4(3) . . ?
C34 C35 C36 119.3(3) . . ?
C35 C36 H36 107.8 . . ?
C35 C36 C37 111.3(3) . . ?
C35 C36 C38 111.3(3) . . ?
C37 C36 H36 107.8 . . ?
C37 C36 C38 110.6(3) . . ?
C38 C36 H36 107.8 . . ?
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 107.4 . . ?
C31 C39 C40 113.0(3) . . ?
C31 C39 C41 111.6(3) . . ?
C40 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C41 C39 C40 109.9(3) . . ?
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 . . ?
C53 O3 C50 100.0(7) . . ?
O3 C50 H50A 110.0 . . ?
O3 C50 H50B 110.0 . . ?
O3 C50 C51 108.4(6) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
H51A C51 H51B 109.2 . . ?
C52 C51 C50 102.6(7) . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 C51 103.3(7) . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
O3 C53 C52 111.2(7) . . ?
O3 C53 H53A 109.4 . . ?
O3 C53 H53B 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
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 1.996(2) . ?
Cr N2 1.941(2) . ?
Cr N3 1.939(2) . ?
Cr N4 2.014(2) . ?
K O1 2.621(2) . ?
K O2 2.848(5) . ?
K O2B 2.498(7) . ?
K C14 3.332(3) 17 ?
K C15 3.130(5) 17 ?
K C16 3.147(5) 17 ?
K C17 3.350(4) 17 ?
K C24 3.431(2) . ?
K C25 3.134(2) . ?
K C26 2.992(3) . ?
K C27 3.149(3) . ?
K C28 3.440(3) . ?
O1 C42 1.441(4) . ?
O1 C45 1.443(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.505(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.479(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O2 C46 1.408(8) . ?
O2 C49 1.470(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.482(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.453(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.478(10) . ?
C48 C49B 1.418(10) . ?
C48 C47B 1.458(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O2B C49B 1.433(11) . ?
O2B C46B 1.458(12) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C46B 1.469(14) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
N1 C9 1.432(3) . ?
N1 C13 1.392(4) . ?
N2 C18 1.363(3) . ?
N2 C19 1.427(4) . ?
N3 C20 1.426(3) . ?
N3 C24 1.360(3) . ?
N4 C29 1.384(3) . ?
N4 C30 1.431(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.541(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.525(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.507(6) . ?
C4 C5 1.407(4) . ?
C4 C9 1.397(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(6) . ?
C8 C9 1.414(5) . ?
C8 C10 1.491(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.551(6) . ?
C10 C12 1.542(5) . ?
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 1.404(4) . ?
C13 C18 1.432(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.501(4) . ?
C19 C21 1.527(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.534(4) . ?
C21 C22 1.513(4) . ?
C21 C23 1.499(4) . ?
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 1.401(3) . ?
C24 C29 1.436(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(4) . ?
C30 C31 1.411(4) . ?
C30 C35 1.409(4) . ?
C31 C32 1.402(4) . ?
C31 C39 1.501(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 C36 1.521(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.529(5) . ?
C36 C38 1.534(5) . ?
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 1.527(5) . ?
C39 C41 1.518(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O3 C50 1.415(8) . ?
O3 C53 1.405(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.518(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.491(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.468(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_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 89.2(3) . . . . ?
Cr N1 C9 C8 -92.9(3) . . . . ?
Cr N1 C13 C14 -179.1(3) . . . . ?
Cr N1 C13 C18 5.0(3) . . . . ?
Cr N2 C18 K 91.4(2) . . . 18_545 ?
Cr N2 C18 C13 -0.4(3) . . . . ?
Cr N2 C18 C17 -177.7(2) . . . . ?
Cr N2 C19 C20 -1.2(3) . . . . ?
Cr N2 C19 C21 66.1(3) . . . . ?
Cr N3 C20 C19 3.9(3) . . . . ?
Cr N3 C20 C21 -63.1(3) . . . . ?
Cr N3 C24 K -105.92(15) . . . . ?
Cr N3 C24 C25 172.52(19) . . . . ?
Cr N3 C24 C29 -7.5(3) . . . . ?
Cr N4 C29 C24 1.8(3) . . . . ?
Cr N4 C29 C28 -178.0(2) . . . . ?
Cr N4 C30 C31 88.7(3) . . . . ?
Cr N4 C30 C35 -94.0(3) . . . . ?
K O1 C42 C43 144.7(2) . . . . ?
K O1 C45 C44 -167.10(19) . . . . ?
K O2 C46 C47 -139.4(6) . . . . ?
K O2 C49 C48 131.8(5) . . . . ?
K O2B C49B C48 -165.1(8) . . . . ?
K O2B C46B C47B 154.2(13) . . . . ?
K C14 C15 C16 73.4(4) 18_545 . . . ?
K C15 C16 C17 77.0(4) 18_545 . . . ?
K C16 C17 C18 72.4(3) 18_545 . . . ?
K C17 C18 N2 -118.6(3) 18_545 . . . ?
K C17 C18 C13 64.4(3) 18_545 . . . ?
K C24 C25 C26 68.1(2) . . . . ?
K C24 C29 N4 124.53(19) . . . . ?
K C24 C29 C28 -55.7(2) . . . . ?
K C25 C26 C27 77.7(2) . . . . ?
K C26 C27 C28 77.9(3) . . . . ?
K C27 C28 C29 69.0(3) . . . . ?
K C28 C29 N4 -124.8(2) . . . . ?
K C28 C29 C24 55.5(2) . . . . ?
O1 C42 C43 C44 29.9(3) . . . . ?
C42 O1 C45 C44 -13.7(3) . . . . ?
C42 C43 C44 C45 -37.4(3) . . . . ?
C43 C44 C45 O1 32.1(3) . . . . ?
C45 O1 C42 C43 -10.9(4) . . . . ?
O2 C46 C47 C48 -3.5(9) . . . . ?
C46 O2 C49 C48 -36.8(9) . . . . ?
C46 C47 C48 C49 -19.6(8) . . . . ?
C47 C48 C49 O2 34.8(8) . . . . ?
C48 C47B C46B O2B 21(2) . . . . ?
C49 O2 C46 C47 25.3(9) . . . . ?
C49B C48 C47B C46B -22(2) . . . . ?
C49B O2B C46B C47B -12.8(17) . . . . ?
C47B C48 C49B O2B 14.5(16) . . . . ?
C46B O2B C49B C48 -1.0(14) . . . . ?
N1 C13 C14 K 121.7(3) . . . 18_545 ?
N1 C13 C14 C15 -174.1(4) . . . . ?
N1 C13 C18 K -125.4(2) . . . 18_545 ?
N1 C13 C18 N2 -3.0(4) . . . . ?
N1 C13 C18 C17 174.4(3) . . . . ?
N2 C19 C20 N3 -1.6(3) . . . . ?
N2 C19 C20 C21 112.7(2) . . . . ?
N2 C19 C21 C20 -98.7(3) . . . . ?
N2 C19 C21 C22 155.1(3) . . . . ?
N2 C19 C21 C23 11.7(4) . . . . ?
N3 C20 C21 C19 97.7(3) . . . . ?
N3 C20 C21 C22 -157.0(2) . . . . ?
N3 C20 C21 C23 -10.4(4) . . . . ?
N3 C24 C25 K 110.8(2) . . . . ?
N3 C24 C25 C26 178.8(2) . . . . ?
N3 C24 C29 N4 3.5(3) . . . . ?
N3 C24 C29 C28 -176.8(2) . . . . ?
N4 C30 C31 C32 176.4(3) . . . . ?
N4 C30 C31 C39 -0.7(4) . . . . ?
N4 C30 C35 C34 -176.8(3) . . . . ?
N4 C30 C35 C36 2.5(4) . . . . ?
C1 C3 C4 C5 30.8(5) . . . . ?
C1 C3 C4 C9 -151.7(3) . . . . ?
C2 C3 C4 C5 -94.4(4) . . . . ?
C2 C3 C4 C9 83.0(4) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C3 C4 C9 N1 -3.5(5) . . . . ?
C3 C4 C9 C8 178.7(3) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C5 C4 C9 N1 174.0(3) . . . . ?
C5 C4 C9 C8 -3.8(5) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C6 C7 C8 C10 179.4(4) . . . . ?
C7 C8 C9 N1 -174.3(3) . . . . ?
C7 C8 C9 C4 3.5(5) . . . . ?
C7 C8 C10 C11 -71.9(4) . . . . ?
C7 C8 C10 C12 52.6(5) . . . . ?
C9 N1 C13 C14 17.9(5) . . . . ?
C9 N1 C13 C18 -158.1(3) . . . . ?
C9 C4 C5 C6 1.5(6) . . . . ?
C9 C8 C10 C11 108.3(4) . . . . ?
C9 C8 C10 C12 -127.1(4) . . . . ?
C10 C8 C9 N1 5.4(5) . . . . ?
C10 C8 C9 C4 -176.7(3) . . . . ?
C13 N1 C9 C4 -111.3(3) . . . . ?
C13 N1 C9 C8 66.6(4) . . . . ?
C13 C14 C15 K -73.8(4) . . . 18_545 ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C13 C18 K 58.3(3) . . . 18_545 ?
C14 C13 C18 N2 -179.3(3) . . . . ?
C14 C13 C18 C17 -1.9(5) . . . . ?
C14 C15 C16 K -77.7(4) . . . 18_545 ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 K -71.8(4) . . . 18_545 ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 K -63.6(3) . . . 18_545 ?
C16 C17 C18 N2 177.8(3) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C18 N2 C19 C20 -168.7(2) . . . . ?
C18 N2 C19 C21 -101.4(3) . . . . ?
C18 C13 C14 K -62.5(3) . . . 18_545 ?
C18 C13 C14 C15 1.7(6) . . . . ?
C19 N2 C18 K -101.0(3) . . . 18_545 ?
C19 N2 C18 C13 167.1(2) . . . . ?
C19 N2 C18 C17 -10.1(4) . . . . ?
C19 C20 C21 C22 105.3(3) . . . . ?
C19 C20 C21 C23 -108.1(3) . . . . ?
C20 N3 C24 K 79.6(2) . . . . ?
C20 N3 C24 C25 -2.0(4) . . . . ?
C20 N3 C24 C29 177.9(2) . . . . ?
C20 C19 C21 C22 -106.2(3) . . . . ?
C20 C19 C21 C23 110.5(3) . . . . ?
C21 C19 C20 N3 -114.2(2) . . . . ?
C24 N3 C20 C19 178.3(2) . . . . ?
C24 N3 C20 C21 111.4(3) . . . . ?
C24 C25 C26 K -78.5(2) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C24 C29 N4 -176.6(2) . . . . ?
C25 C24 C29 C28 3.2(3) . . . . ?
C25 C26 C27 K -77.4(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 K -67.3(2) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
C27 C28 C29 N4 176.3(3) . . . . ?
C27 C28 C29 C24 -3.5(4) . . . . ?
C29 N4 C30 C31 -96.5(3) . . . . ?
C29 N4 C30 C35 80.8(3) . . . . ?
C29 C24 C25 K -69.2(2) . . . . ?
C29 C24 C25 C26 -1.1(3) . . . . ?
C30 N4 C29 C24 -174.0(2) . . . . ?
C30 N4 C29 C28 6.3(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C30 C31 C39 C40 -142.2(3) . . . . ?
C30 C31 C39 C41 93.5(3) . . . . ?
C30 C35 C36 C37 -124.6(3) . . . . ?
C30 C35 C36 C38 111.5(3) . . . . ?
C31 C30 C35 C34 0.5(4) . . . . ?
C31 C30 C35 C36 179.8(3) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
C32 C31 C39 C40 40.7(4) . . . . ?
C32 C31 C39 C41 -83.6(4) . . . . ?
C32 C33 C34 C35 -1.3(6) . . . . ?
C33 C34 C35 C30 0.7(5) . . . . ?
C33 C34 C35 C36 -178.7(3) . . . . ?
C34 C35 C36 C37 54.7(4) . . . . ?
C34 C35 C36 C38 -69.1(4) . . . . ?
C35 C30 C31 C32 -0.9(4) . . . . ?
C35 C30 C31 C39 -178.1(3) . . . . ?
C39 C31 C32 C33 177.4(3) . . . . ?
O3 C50 C51 C52 -25.0(9) . . . . ?
C50 O3 C53 C52 -36.8(11) . . . . ?
C50 C51 C52 C53 2.1(10) . . . . ?
C51 C52 C53 O3 21.8(12) . . . . ?
C53 O3 C50 C51 37.2(9) . . . . ?
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
12.5333 -26.7962 1.6114 0.9710 -0.2328 -0.0537
-12.5333 26.7962 -1.6114 -0.9710 0.2328 0.0537
26.8430 -16.3883 0.9532 0.6070 -0.1454 0.7813
-26.8430 16.3883 -0.9532 -0.6070 0.1454 -0.7813
15.1133 11.9413 -0.7529 -0.4186 0.1005 0.9026
-15.1133 -11.9413 0.7529 0.4186 -0.1005 -0.9026
6.2605 -4.2120 -9.7653 0.2294 0.9565 0.1802
-6.2605 4.2120 9.7653 -0.2294 -0.9565 -0.1802
13.2334 3.6415 7.6094 -0.1796 -0.7503 0.6363
2.0017 -12.1003 8.8264 0.3763 -0.9079 -0.1848
20.6882 -8.5943 6.4764 0.2787 -0.6716 0.6865
-1.0683 12.0205 -8.7583 -0.3733 0.9006 0.2226
11.7332 -19.1821 -7.0562 0.7575 0.6474 0.0842
-13.3086 18.9850 7.0001 -0.7510 -0.6418 -0.1553
