#------------------------------------------------------------------------------
#$Date: 2023-07-19 01:49:34 +0300 (Wed, 19 Jul 2023) $
#$Revision: 285265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713482.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_7713482
loop_
_publ_author_name
'Martinez, Roxanna'
'Jackson, Cassidy E.'
'Üngör, Ökten'
'van Tol, Johan'
'Zadrozny, Joseph'
_publ_section_title
;
 Impact of Ligand Chlorination and Counterion Tuning on High-Field Spin
 Relaxation in a Series of V(IV) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01274C
_journal_year                    2023
_chemical_formula_moiety         'C18 Cl12 O6 V, 2(C12 H28 N)'
_chemical_formula_sum            'C42 H56 Cl12 N2 O6 V'
_chemical_formula_weight         1161.22
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-03-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.5380(10)
_cell_angle_beta                 106.4910(10)
_cell_angle_gamma                95.7900(10)
_cell_formula_units_Z            2
_cell_length_a                   11.54130(10)
_cell_length_b                   12.30200(10)
_cell_length_c                   19.1790(2)
_cell_measurement_reflns_used    37794
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      77.9070
_cell_measurement_theta_min      3.6320
_cell_volume                     2575.27(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  23.00   0.50    1.60    --  -48.30  90.00 152.00  194
  2  ω      6.00  56.00   0.50    1.60    --   48.30 -90.00  38.00  100
  3  ω   -143.00-118.00   0.50    6.41    --  -86.25 -90.00  38.00   50
  4  ω    -71.00 -46.00   0.50    6.41    --  -86.25  90.00 152.00   50
  5  ω     37.00  86.00   0.50    6.41    --  107.75 -90.00  38.00   98
  6  ω    132.00 157.00   0.50    6.41    --  107.75  90.00 152.00   50
  7  ω    -18.00   8.00   0.50    1.60    --  -48.30  19.00  60.00   52
  8  ω    -41.00  19.00   0.50    1.60    --  -48.30  37.00 150.00  120
  9  ω   -119.00 -75.00   0.50    1.60    --  -48.30-125.00 150.00   88
 10  ω    -42.00  24.00   0.50    1.60    --  -48.30  37.00  90.00  132
 11  ω   -118.00 -89.00   0.50    1.60    --  -48.30-125.00 120.00   58
 12  ω    -24.00  19.00   0.50    1.60    --   48.30 -19.00 120.00   86
 13  ω     38.00 117.00   0.50    1.60    --   48.30  57.00   0.00  158
 14  ω    -50.00 -18.00   0.50    6.41    --  -86.25  45.00 -30.00   64
 15  ω    -50.00 -17.00   0.50    6.41    --  -86.25  45.00   0.00   66
 16  ω     39.00  69.00   0.50    6.41    --  107.75 -77.00  60.00   60
 17  ω     37.00  66.00   0.50    6.41    --  107.75 -61.00 150.00   58
 18  ω     60.00  95.00   0.50    6.41    --  107.75 -75.00  76.87   70
 19  ω    130.00 167.00   0.50    6.41    --  107.75 125.00  30.00   74
 20  ω     50.00  76.00   0.50    6.41    --  107.75 -94.00  90.00   52
 21  ω     38.00  72.00   0.50    6.41    --  107.75 -94.00  30.00   68
 22  ω     43.00  69.00   0.50    6.41    --  107.75-104.00  -6.58   52
 23  ω     46.00 101.00   0.50    6.41    --  107.75 -94.00-120.00  110
 24  ω    136.00 168.00   0.50    6.41    --  107.75  77.00 -90.00   64
 25  ω    146.00 175.00   0.50    6.41    --  107.75  61.00-150.00   58
 26  ω     88.00 132.00   0.50    6.41    --  107.75  77.00 -90.00   88
 27  ω    126.00 167.00   0.50    6.41    --  107.75  30.00-150.00   82
 28  ω     65.00  98.00   0.50    6.41    --  107.75 -94.00-150.00   66
 29  ω     64.00  96.00   0.50    6.41    --  107.75 -77.00 -60.00   64
 30  ω     80.00 106.00   0.50    6.41    --  107.75 -94.00  30.00   52
 31  ω     93.00 119.00   0.50    6.41    --  107.75  63.00-112.50   52
 32  ω    126.00 176.00   0.50    6.41    --  107.75  63.00-112.50  100
 33  ω    104.00 130.00   0.50    6.41    --  107.75  61.00 -30.00   52
 34  ω     39.00  65.00   0.50    6.41    --  107.75 -77.00-150.00   52
 35  ω     81.00 107.00   0.50    6.41    --  107.75-106.00 124.27   52
 36  ω     38.00 108.00   0.50    6.41    --  107.75-107.00 -29.29  140
 37  ω    105.00 155.00   0.50    6.41    --  107.75  30.00 120.00  100
 38  ω     81.00 106.00   0.50    6.41    --  107.75 -94.00 120.00   50
 39  ω    145.00 178.00   0.50    6.41    --  107.75  80.00 -48.49   66
 40  ω    117.00 142.00   0.50    6.41    --  107.75  80.00 -48.49   50
 41  ω     42.00  68.00   0.50    6.41    --  107.75 -94.00 120.00   52
 42  ω     40.00  69.00   0.50    6.41    --  107.75 -61.00 -90.00   58
 43  ω    102.00 128.00   0.50    6.41    --  107.75  81.00 -66.32   52
 44  ω     95.00 141.00   0.50    6.41    --  107.75  61.00-150.00   92
 45  ω    102.00 128.00   0.50    6.41    --  107.75 -85.00 118.70   52
 46  ω     73.00 106.00   0.50    6.41    --  107.75 -94.00-180.00   66
 47  ω     93.00 143.00   0.50    6.41    --  107.75  76.00  98.11  100
 48  ω     72.00 118.00   0.50    6.41    --  107.75 -85.00  -3.28   92
 49  ω    105.00 177.00   0.50    6.41    --  107.75  77.00  30.00  144
 50  ω    103.00 132.00   0.50    6.41    --  107.75  30.00 -90.00   58
 51  ω    139.00 167.00   0.50    6.41    --  107.75  30.00 -90.00   56
 52  ω    110.00 154.00   0.50    6.41    --  107.75  77.00 -60.00   88
 53  ω     86.00 178.00   0.50    6.41    --  107.75  77.00-180.00  184
 54  ω    151.00 177.00   0.50    6.41    --  107.75  30.00-180.00   52
 55  ω     71.00 104.00   0.50    6.41    --  107.75 -94.00  60.00   66
 56  ω     62.00 107.00   0.50    6.41    --  107.75-100.00 -96.83   90
 57  ω     79.00 111.00   0.50    6.41    --  107.75-125.00-180.00   64
 58  ω     66.00  92.00   0.50    6.41    --  107.75-130.00  91.03   52
 59  ω    126.00 173.00   0.50    6.41    --  107.75  45.00  30.00   94
 60  ω    149.00 175.00   0.50    6.41    --  107.75 125.00-180.00   52
 61  ω     82.00 108.00   0.50    6.41    --  107.75-125.00-150.00   52
 62  ω    136.00 162.00   0.50    6.41    --  107.75 104.00  12.49   52
 63  ω    148.00 174.00   0.50    6.41    --  107.75  61.00 -30.00   52
 64  ω     45.00  72.00   0.50    6.41    --  107.75 -83.00 -25.02   54
 65  ω    101.00 131.00   0.50    6.41    --  107.75 -83.00 -25.02   60
 66  ω     37.00  89.00   0.50    6.41    --  107.75 -94.00 -60.00  104
 67  ω     64.00 106.00   0.50    6.41    --  107.75 -94.00 -30.00   84
 68  ω     39.00 106.00   0.50    6.41    --  107.75 -98.00  10.83  134
 69  ω     97.00 132.00   0.50    6.41    --  107.75  30.00-180.00   70
 70  ω    126.00 177.00   0.50    6.41    --  107.75  97.00 132.32  102
 71  ω     77.00 111.00   0.50    6.41    --  107.75-125.00-120.00   68
 72  ω     79.00 108.00   0.50    6.41    --  107.75-125.00 -30.00   58
 73  ω    105.00 138.00   0.50    6.41    --  107.75  45.00  90.00   66
 74  ω    105.00 136.00   0.50    6.41    --  107.75 125.00-150.00   62
 75  ω    142.00 174.00   0.50    6.41    --  107.75 125.00-150.00   64
 76  ω     95.00 154.00   0.50    6.41    --  107.75 125.00-120.00  118
 77  ω    153.00 178.00   0.50    6.41    --  107.75 125.00   0.00   50
 78  ω    101.00 146.00   0.50    6.41    --  107.75 125.00  90.00   90
 79  ω     96.00 136.00   0.50    6.41    --  107.75 125.00 120.00   80
 80  ω    139.00 165.00   0.50    6.41    --  107.75 125.00 150.00   52
 81  ω    143.00 169.00   0.50    6.41    --  107.75  55.00 -71.34   52
 82  ω     94.00 119.00   0.50    6.41    --  107.75  61.00-120.00   50
 83  ω     87.00 113.00   0.50    6.41    --  107.75  77.00 120.00   52
 84  ω     87.00 122.00   0.50    6.41    --  107.75  77.00 150.00   70
 85  ω     42.00  67.00   0.50    6.41    --  107.75 -77.00 150.00   50
 86  ω     36.00  66.00   0.50    6.41    --  107.75 -94.00 150.00   60
;
_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      -0.0436631000
_diffrn_orient_matrix_UB_12      0.1138314000
_diffrn_orient_matrix_UB_13      -0.0070220000
_diffrn_orient_matrix_UB_21      0.0873508000
_diffrn_orient_matrix_UB_22      0.0443348000
_diffrn_orient_matrix_UB_23      0.0767768000
_diffrn_orient_matrix_UB_31      0.1009907000
_diffrn_orient_matrix_UB_32      0.0346075000
_diffrn_orient_matrix_UB_33      -0.0345916000
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.171
_diffrn_reflns_theta_min         2.424
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.717
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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            'dark blue'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexanes, THF'
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     876
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0441
_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)+(0.0399P)²+2.8170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9766
_reflns_number_total             10949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01274c2.cif
_cod_data_source_block           Complex6_99K
_cod_database_code               7713482
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C41H51Cl12N3O6V
_chemical_oxdiff_usercomment     'Crystallized from THF/HMDSO.'
_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   0.681
_shelx_estimated_absorpt_t_min   0.443
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C38, C37B}
3. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
 N2-H2
 0.83 with sigma of 0.02
 N2B-H2B
 0.83 with sigma of 0.02
 N2-C35 \\sim N2-C31 \\sim N2-C40B \\sim N2B-C39B \\sim N2B-C35B \\sim N2B-C31B
 with sigma of 0.02
 C40-C40B \\sim C39B-C40B \\sim C41-C40 \\sim C31-C32 \\sim C32B-C31B \\sim
C32B-C33 \\sim C32-C33 ~
 C37-C36 \\sim C35B-C36B \\sim C36B-C37B \\sim C37B-C37
 with sigma of 0.02
 C38B-C37B \\sim C33-C34 \\sim C42B-C41B \\sim C41-C42
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C42) = Uanis(C38B)
Uanis(C38) = Uanis(C37B)
5. Rigid body (RIGU) restrains
 C33, C34, C40B, N2, C31, C32, C35, C36, C37, C40, C41, C42, N2B, C31B, C32B,
 C35B, C36B, C37B, C38B, C39B, C41B, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=
 Sof(H29D)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(H40C)=Sof(H40D)=Sof(N2B)=Sof(H2B)=Sof(C31B)=Sof(H31C)=
 Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=
 Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C41B)=
 Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(H40A)=Sof(H40B)=Sof(N2)=Sof(H2)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C40)=Sof(H40E)=Sof(H40F)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C27(H27A,H27B), C27(H27C,H27D), C28(H28A,H28B),
 C29(H29A,H29B), C28B(H28C,H28D), C29B(H29C,H29D), C33(H33A,H33B), C33(H33C,
 H33D), C40B(H40A,H40B), C40B(H40C,H40D), C31(H31A,H31B), C32(H32A,H32B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C40(H40E,H40F), C41(H41A,H41B),
  C31B(H31C,H31D), C32B(H32C,H32D), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,
 H37D), C39B(H39A,H39B), C41B(H41C,H41D)
7.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C30B(H30D,H30E,
 H30F), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C38B(H38D,H38E,H38F), C42B(H42D,H42E,H42F)
;
_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.777
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
V V 0.61214(4) 0.70568(3) 0.24511(2) 0.03163(10) Uani 1 1 d . U . . .
Cl1 Cl 0.73572(7) 1.09728(5) 0.22393(4) 0.04766(16) Uani 1 1 d . U . . .
Cl2 Cl 0.92340(7) 1.11418(6) 0.13387(4) 0.05237(18) Uani 1 1 d . U . . .
Cl3 Cl 0.98420(7) 0.90028(7) 0.05785(5) 0.05423(19) Uani 1 1 d . U . . .
Cl4 Cl 0.86206(6) 0.66957(5) 0.07534(4) 0.04245(15) Uani 1 1 d . U . . .
Cl5 Cl 0.98583(7) 0.70807(6) 0.45078(4) 0.04834(16) Uani 1 1 d . U . . .
Cl6 Cl 0.93169(10) 0.73998(7) 0.60317(4) 0.0678(2) Uani 1 1 d . U . . .
Cl7 Cl 0.66517(12) 0.75672(8) 0.60791(6) 0.0809(3) Uani 1 1 d . U . . .
Cl8 Cl 0.45726(9) 0.76099(7) 0.46137(6) 0.0738(3) Uani 1 1 d . U . . .
Cl9 Cl 0.18116(6) 0.67238(5) 0.09546(5) 0.05010(17) Uani 1 1 d . U . . .
Cl10 Cl 0.05029(6) 0.43000(5) 0.07732(4) 0.04436(15) Uani 1 1 d . U . . .
Cl11 Cl 0.19541(6) 0.24929(5) 0.14908(5) 0.05073(18) Uani 1 1 d . U . . .
Cl12 Cl 0.47317(6) 0.30705(5) 0.23584(5) 0.04920(17) Uani 1 1 d . U . . .
O1 O 0.64055(15) 0.85925(13) 0.22986(10) 0.0342(4) Uani 1 1 d . U . . .
O2 O 0.70625(14) 0.68630(13) 0.17748(9) 0.0308(3) Uani 1 1 d . U . . .
O3 O 0.75958(15) 0.70508(13) 0.32446(10) 0.0338(3) Uani 1 1 d . U . . .
O4 O 0.54939(17) 0.73679(14) 0.32847(12) 0.0420(4) Uani 1 1 d . U . . .
O5 O 0.44674(15) 0.69624(14) 0.18301(12) 0.0401(4) Uani 1 1 d . U . . .
O6 O 0.57028(15) 0.54546(13) 0.23287(11) 0.0385(4) Uani 1 1 d . U . . .
C1 C 0.7207(2) 0.87681(19) 0.19280(13) 0.0307(5) Uani 1 1 d . U . . .
C2 C 0.7717(2) 0.9795(2) 0.18281(14) 0.0350(5) Uani 1 1 d . U . . .
C3 C 0.8552(2) 0.9866(2) 0.14242(15) 0.0382(5) Uani 1 1 d . U . . .
C4 C 0.8846(2) 0.8920(2) 0.10989(14) 0.0368(5) Uani 1 1 d . U . . .
C5 C 0.8324(2) 0.7880(2) 0.11880(13) 0.0321(5) Uani 1 1 d . U . . .
C6 C 0.7549(2) 0.78055(19) 0.16218(13) 0.0291(4) Uani 1 1 d . U . . .
C7 C 0.7481(3) 0.72062(19) 0.39132(15) 0.0373(5) Uani 1 1 d . U . . .
C8 C 0.8407(3) 0.7233(2) 0.45558(16) 0.0433(6) Uani 1 1 d . U . . .
C9 C 0.8160(3) 0.7366(2) 0.52318(17) 0.0517(7) Uani 1 1 d . U . . .
C10 C 0.6976(4) 0.7465(2) 0.52496(19) 0.0566(9) Uani 1 1 d . U . . .
C11 C 0.6046(3) 0.7464(2) 0.46019(19) 0.0505(8) Uani 1 1 d . U . . .
C12 C 0.6290(3) 0.73538(19) 0.39344(17) 0.0416(6) Uani 1 1 d . U . . .
C13 C 0.3840(2) 0.59538(19) 0.16989(15) 0.0357(5) Uani 1 1 d . U . . .
C14 C 0.2617(2) 0.5697(2) 0.13145(15) 0.0376(5) Uani 1 1 d . U . . .
C15 C 0.2036(2) 0.4614(2) 0.12371(15) 0.0370(5) Uani 1 1 d . U . . .
C16 C 0.2691(2) 0.3803(2) 0.15426(16) 0.0378(5) Uani 1 1 d . U . . .
C17 C 0.3935(2) 0.4056(2) 0.19192(16) 0.0376(5) Uani 1 1 d . U . . .
C18 C 0.4526(2) 0.51233(19) 0.19909(16) 0.0359(5) Uani 1 1 d . U . . .
N1 N 0.8105(2) 0.46904(18) 0.22814(13) 0.0394(5) Uani 1 1 d D U . . .
H1 H 0.749(2) 0.507(2) 0.2232(18) 0.047 Uiso 1 1 d D U . . .
C19 C 0.7936(2) 0.3894(2) 0.28033(15) 0.0369(5) Uani 1 1 d . U . . .
H19A H 0.859985 0.342755 0.287979 0.044 Uiso 1 1 calc R U . . .
H19B H 0.715438 0.340532 0.257892 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7932(3) 0.4458(2) 0.35393(17) 0.0442(6) Uani 1 1 d . U . . .
H20A H 0.733978 0.499556 0.346084 0.053 Uiso 1 1 calc R U . . .
H20B H 0.875006 0.486907 0.379374 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7600(3) 0.3643(3) 0.40244(17) 0.0498(7) Uani 1 1 d . U . . .
H21A H 0.677923 0.323465 0.377371 0.060 Uiso 1 1 calc R U . . .
H21B H 0.819017 0.310343 0.410399 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7609(4) 0.4232(3) 0.4762(2) 0.0641(9) Uani 1 1 d . U . . .
H22A H 0.840998 0.466468 0.500056 0.096 Uiso 1 1 calc R U . . .
H22B H 0.744469 0.368617 0.507390 0.096 Uiso 1 1 calc R U . . .
H22C H 0.697953 0.472292 0.468667 0.096 Uiso 1 1 calc R U . . .
C23 C 0.9279(3) 0.5474(2) 0.25626(16) 0.0401(6) Uani 1 1 d . U . . .
H23A H 0.923496 0.598427 0.298373 0.048 Uiso 1 1 calc R U . . .
H23B H 0.935757 0.592117 0.217186 0.048 Uiso 1 1 calc R U . . .
C24 C 1.0404(2) 0.4912(2) 0.28013(14) 0.0375(5) Uani 1 1 d . U . . .
H24A H 1.041502 0.434913 0.239890 0.045 Uiso 1 1 calc R U . . .
H24B H 1.037890 0.453370 0.323036 0.045 Uiso 1 1 calc R U . . .
C25 C 1.1566(3) 0.5742(3) 0.30036(16) 0.0497(7) Uani 1 1 d . U . . .
H25A H 1.161984 0.607704 0.256289 0.060 Uiso 1 1 calc R U . . .
H25B H 1.151975 0.633841 0.337597 0.060 Uiso 1 1 calc R U . . .
C26 C 1.2703(3) 0.5215(3) 0.33020(17) 0.0579(8) Uani 1 1 d . U . . .
H26A H 1.269897 0.495719 0.376903 0.087 Uiso 1 1 calc R U . . .
H26B H 1.342530 0.575836 0.338002 0.087 Uiso 1 1 calc R U . . .
H26C H 1.272307 0.458934 0.295036 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7957(2) 0.4095(2) 0.15350(15) 0.0433(6) Uani 1 1 d . U . . .
H27A H 0.835546 0.341798 0.157918 0.052 Uiso 0.688(8) 1 calc R U P A 1
H27B H 0.833832 0.457157 0.125106 0.052 Uiso 0.688(8) 1 calc R U P A 1
H27C H 0.852234 0.353357 0.161649 0.052 Uiso 0.312(8) 1 calc R U P A 2
H27D H 0.829568 0.463927 0.127214 0.052 Uiso 0.312(8) 1 calc R U P A 2
C28 C 0.6605(6) 0.3802(8) 0.1152(4) 0.064(2) Uani 0.688(8) 1 d . U P A 1
H28A H 0.619372 0.446620 0.117743 0.077 Uiso 0.688(8) 1 calc R U P A 1
H28B H 0.625183 0.324556 0.140125 0.077 Uiso 0.688(8) 1 calc R U P A 1
C29 C 0.6399(4) 0.3346(5) 0.0357(2) 0.0570(14) Uani 0.688(8) 1 d . U P A 1
H29A H 0.687051 0.272039 0.033568 0.068 Uiso 0.688(8) 1 calc R U P A 1
H29B H 0.670365 0.392378 0.010319 0.068 Uiso 0.688(8) 1 calc R U P A 1
C30 C 0.5034(6) 0.2951(10) -0.0044(4) 0.105(4) Uani 0.688(8) 1 d . U P A 1
H30A H 0.474107 0.235086 0.019073 0.158 Uiso 0.688(8) 1 calc R U P A 1
H30B H 0.493327 0.268582 -0.055858 0.158 Uiso 0.688(8) 1 calc R U P A 1
H30C H 0.456321 0.356496 -0.001654 0.158 Uiso 0.688(8) 1 calc R U P A 1
C28B C 0.6732(14) 0.3482(9) 0.0959(8) 0.048(3) Uani 0.312(8) 1 d . U P A 2
H28C H 0.691532 0.289276 0.063286 0.057 Uiso 0.312(8) 1 calc R U P A 2
H28D H 0.618534 0.314435 0.121681 0.057 Uiso 0.312(8) 1 calc R U P A 2
C29B C 0.6109(8) 0.4353(8) 0.0502(5) 0.045(2) Uani 0.312(8) 1 d . U P A 2
H29C H 0.596982 0.495926 0.083535 0.054 Uiso 0.312(8) 1 calc R U P A 2
H29D H 0.665141 0.466917 0.023398 0.054 Uiso 0.312(8) 1 calc R U P A 2
C30B C 0.4912(10) 0.3840(10) -0.0035(6) 0.057(3) Uani 0.312(8) 1 d . U P A 2
H30D H 0.506087 0.332763 -0.041471 0.086 Uiso 0.312(8) 1 calc R U P A 2
H30E H 0.447425 0.441809 -0.026396 0.086 Uiso 0.312(8) 1 calc R U P A 2
H30F H 0.441923 0.343843 0.022222 0.086 Uiso 0.312(8) 1 calc R U P A 2
C33 C 0.1053(3) 0.8809(3) 0.31049(19) 0.0547(7) Uani 1 1 d D U . . .
H33A H 0.055425 0.827191 0.268226 0.066 Uiso 0.503(4) 1 calc R U P B 1
H33B H 0.141013 0.838706 0.350896 0.066 Uiso 0.503(4) 1 calc R U P B 1
H33C H 0.064276 0.842150 0.260474 0.066 Uiso 0.497(4) 1 calc R U P B 2
H33D H 0.126634 0.825172 0.344261 0.066 Uiso 0.497(4) 1 calc R U P B 2
C34 C 0.0222(3) 0.9533(3) 0.3347(2) 0.0667(9) Uani 1 1 d D U . . .
H34A H 0.065852 0.995446 0.382698 0.100 Uiso 1 1 calc R U . . .
H34B H -0.049688 0.907353 0.338461 0.100 Uiso 1 1 calc R U . . .
H34C H -0.003516 1.004292 0.298816 0.100 Uiso 1 1 calc R U . . .
C40B C 0.3389(4) 0.9597(3) 0.16412(19) 0.0675(10) Uani 1 1 d D U . . .
H40A H 0.324798 1.037588 0.170811 0.081 Uiso 0.503(4) 1 calc R U P B 1
H40B H 0.257665 0.915612 0.142269 0.081 Uiso 0.503(4) 1 calc R U P B 1
H40C H 0.338648 0.879229 0.154069 0.081 Uiso 0.497(4) 1 calc R U P B 2
H40D H 0.254472 0.974541 0.159355 0.081 Uiso 0.497(4) 1 calc R U P B 2
N2 N 0.3859(4) 0.9297(3) 0.2359(2) 0.0353(10) Uani 0.503(4) 1 d D U P B 1
H2 H 0.430(5) 0.887(4) 0.224(3) 0.042 Uiso 0.503(4) 1 d D U P B 1
C31 C 0.2962(7) 0.8702(6) 0.2654(4) 0.0392(15) Uani 0.503(4) 1 d D U P B 1
H31A H 0.340689 0.836764 0.308335 0.047 Uiso 0.503(4) 1 calc R U P B 1
H31B H 0.247256 0.809500 0.227554 0.047 Uiso 0.503(4) 1 calc R U P B 1
C32 C 0.2101(9) 0.9421(9) 0.2883(6) 0.042(2) Uani 0.503(4) 1 d D U P B 1
H32A H 0.174089 0.982988 0.247173 0.050 Uiso 0.503(4) 1 calc R U P B 1
H32B H 0.258566 0.997129 0.330191 0.050 Uiso 0.503(4) 1 calc R U P B 1
C35 C 0.4680(5) 1.0266(4) 0.2874(3) 0.0350(11) Uani 0.503(4) 1 d D U P B 1
H35A H 0.522961 1.061527 0.262208 0.042 Uiso 0.503(4) 1 calc R U P B 1
H35B H 0.416868 1.081866 0.298435 0.042 Uiso 0.503(4) 1 calc R U P B 1
C36 C 0.5439(6) 0.9954(5) 0.3584(4) 0.0361(14) Uani 0.503(4) 1 d D U P B 1
H36A H 0.582194 0.929792 0.347554 0.043 Uiso 0.503(4) 1 calc R U P B 1
H36B H 0.489948 0.974822 0.388270 0.043 Uiso 0.503(4) 1 calc R U P B 1
C37 C 0.6437(5) 1.0876(5) 0.4030(3) 0.0368(12) Uani 0.503(4) 1 d D U P B 1
H37A H 0.695301 1.112162 0.372574 0.044 Uiso 0.503(4) 1 calc R U P B 1
H37B H 0.606279 1.151353 0.417977 0.044 Uiso 0.503(4) 1 calc R U P B 1
C38 C 0.7188(3) 1.0475(3) 0.46808(18) 0.0535(7) Uani 0.503(4) 1 d . U P B 1
H38A H 0.668760 1.029070 0.500016 0.080 Uiso 0.503(4) 1 calc R U P B 1
H38B H 0.786261 1.104912 0.494719 0.080 Uiso 0.503(4) 1 calc R U P B 1
H38C H 0.751479 0.981602 0.453094 0.080 Uiso 0.503(4) 1 calc R U P B 1
C40 C 0.4023(6) 0.9509(8) 0.1090(4) 0.0656(19) Uani 0.503(4) 1 d D U P B 1
H40E H 0.413033 0.873443 0.096045 0.079 Uiso 0.503(4) 1 calc R U P B 1
H40F H 0.483202 0.996571 0.126057 0.079 Uiso 0.503(4) 1 calc R U P B 1
C41 C 0.3154(9) 0.9951(10) 0.0423(5) 0.074(3) Uani 0.503(4) 1 d D U P B 1
H41A H 0.296061 0.941224 -0.002526 0.089 Uiso 0.503(4) 1 calc R U P B 1
H41B H 0.238370 1.008969 0.052431 0.089 Uiso 0.503(4) 1 calc R U P B 1
C42 C 0.3859(8) 1.1039(7) 0.0326(5) 0.0748(14) Uani 0.503(4) 1 d D U P B 1
H42A H 0.432680 1.143290 0.080923 0.112 Uiso 0.503(4) 1 calc R U P B 1
H42B H 0.327946 1.150125 0.006706 0.112 Uiso 0.503(4) 1 calc R U P B 1
H42C H 0.441727 1.087169 0.004153 0.112 Uiso 0.503(4) 1 calc R U P B 1
N2B N 0.4307(5) 0.9351(4) 0.3016(3) 0.0473(12) Uani 0.497(4) 1 d D U P B 2
H2B H 0.474(6) 0.888(5) 0.290(4) 0.057 Uiso 0.497(4) 1 d D U P B 2
C31B C 0.3072(7) 0.8768(7) 0.2977(5) 0.0485(19) Uani 0.497(4) 1 d D U P B 2
H31C H 0.317649 0.824650 0.334478 0.058 Uiso 0.497(4) 1 calc R U P B 2
H31D H 0.270904 0.833480 0.248589 0.058 Uiso 0.497(4) 1 calc R U P B 2
C32B C 0.2199(9) 0.9553(10) 0.3113(7) 0.047(3) Uani 0.497(4) 1 d D U P B 2
H32C H 0.201216 1.003657 0.272337 0.057 Uiso 0.497(4) 1 calc R U P B 2
H32D H 0.255257 1.001826 0.359336 0.057 Uiso 0.497(4) 1 calc R U P B 2
C35B C 0.5037(7) 0.9932(6) 0.3758(4) 0.0462(16) Uani 0.497(4) 1 d D U P B 2
H35C H 0.494750 0.945499 0.413182 0.055 Uiso 0.497(4) 1 calc R U P B 2
H35D H 0.468933 1.061508 0.385437 0.055 Uiso 0.497(4) 1 calc R U P B 2
C36B C 0.6373(6) 1.0231(7) 0.3853(3) 0.0499(14) Uani 0.497(4) 1 d D U P B 2
H36C H 0.648367 1.089130 0.360881 0.060 Uiso 0.497(4) 1 calc R U P B 2
H36D H 0.666312 0.961923 0.360294 0.060 Uiso 0.497(4) 1 calc R U P B 2
C37B C 0.7188(3) 1.0475(3) 0.46808(18) 0.0535(7) Uani 0.497(4) 1 d D U P B 2
H37C H 0.710666 1.121311 0.490285 0.064 Uiso 0.497(4) 1 calc R U P B 2
H37D H 0.694748 0.991540 0.496991 0.064 Uiso 0.497(4) 1 calc R U P B 2
C38B C 0.8501(7) 1.0421(7) 0.4656(5) 0.0748(14) Uani 0.497(4) 1 d D U P B 2
H38D H 0.858879 0.966115 0.449533 0.112 Uiso 0.497(4) 1 calc R U P B 2
H38E H 0.907010 1.066442 0.514629 0.112 Uiso 0.497(4) 1 calc R U P B 2
H38F H 0.867996 1.090268 0.431130 0.112 Uiso 0.497(4) 1 calc R U P B 2
C39B C 0.4264(6) 1.0066(6) 0.2436(4) 0.0511(14) Uani 0.497(4) 1 d D U P B 2
H39A H 0.510165 1.023226 0.240011 0.061 Uiso 0.497(4) 1 calc R U P B 2
H39B H 0.401199 1.077263 0.259212 0.061 Uiso 0.497(4) 1 calc R U P B 2
C41B C 0.3897(7) 1.0189(6) 0.1126(4) 0.0534(15) Uani 0.497(4) 1 d D U P B 2
H41C H 0.479108 1.018446 0.129308 0.064 Uiso 0.497(4) 1 calc R U P B 2
H41D H 0.376017 1.096664 0.120387 0.064 Uiso 0.497(4) 1 calc R U P B 2
C42B C 0.3486(10) 0.9841(9) 0.0293(5) 0.062(2) Uani 0.497(4) 1 d D U P B 2
H42D H 0.343620 0.903839 0.019095 0.094 Uiso 0.497(4) 1 calc R U P B 2
H42E H 0.407580 1.019707 0.007829 0.094 Uiso 0.497(4) 1 calc R U P B 2
H42F H 0.268262 1.006373 0.007938 0.094 Uiso 0.497(4) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 '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
4 4 6 0.0167
-1 7 -6 0.0190
-7 0 7 0.0514
3 -7 3 0.0388
7 -2 -6 0.0554
0 -3 -10 0.0145
-7 -3 4 0.0497
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
O1 V O4 95.22(7) . . ?
O1 V O6 165.25(8) . . ?
O2 V O1 81.94(7) . . ?
O2 V O3 88.32(7) . . ?
O2 V O4 168.13(8) . . ?
O2 V O5 104.22(8) . . ?
O2 V O6 88.54(7) . . ?
O3 V O1 97.67(7) . . ?
O3 V O4 80.62(8) . . ?
O3 V O6 93.26(7) . . ?
O4 V O6 96.32(8) . . ?
O5 V O1 89.44(7) . . ?
O5 V O3 166.40(8) . . ?
O5 V O4 87.22(9) . . ?
O5 V O6 81.98(7) . . ?
C1 O1 V 113.04(14) . . ?
C6 O2 V 113.82(14) . . ?
C7 O3 V 115.48(16) . . ?
C12 O4 V 114.64(15) . . ?
C13 O5 V 114.13(16) . . ?
C18 O6 V 112.84(14) . . ?
O1 C1 C2 125.8(2) . . ?
O1 C1 C6 114.99(19) . . ?
C2 C1 C6 119.3(2) . . ?
C1 C2 Cl1 119.35(19) . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 Cl1 120.52(19) . . ?
C2 C3 Cl2 119.8(2) . . ?
C4 C3 Cl2 119.74(19) . . ?
C4 C3 C2 120.5(2) . . ?
C3 C4 Cl3 120.69(19) . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 Cl3 119.4(2) . . ?
C4 C5 Cl4 120.67(19) . . ?
C6 C5 Cl4 119.54(18) . . ?
C6 C5 C4 119.8(2) . . ?
O2 C6 C1 115.1(2) . . ?
O2 C6 C5 124.5(2) . . ?
C5 C6 C1 120.3(2) . . ?
O3 C7 C8 125.3(2) . . ?
O3 C7 C12 114.5(3) . . ?
C8 C7 C12 120.2(3) . . ?
C7 C8 Cl5 118.8(2) . . ?
C7 C8 C9 119.9(3) . . ?
C9 C8 Cl5 121.3(3) . . ?
C8 C9 Cl6 119.8(3) . . ?
C10 C9 Cl6 120.5(2) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 Cl7 120.0(3) . . ?
C11 C10 Cl7 119.7(3) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 Cl8 121.0(2) . . ?
C12 C11 Cl8 118.8(3) . . ?
C12 C11 C10 120.1(3) . . ?
O4 C12 C7 114.6(2) . . ?
O4 C12 C11 125.8(3) . . ?
C11 C12 C7 119.6(3) . . ?
O5 C13 C14 124.8(2) . . ?
O5 C13 C18 114.8(2) . . ?
C14 C13 C18 120.5(2) . . ?
C13 C14 Cl9 119.34(19) . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 Cl9 120.8(2) . . ?
C14 C15 Cl10 119.8(2) . . ?
C16 C15 Cl10 120.12(19) . . ?
C16 C15 C14 120.0(2) . . ?
C15 C16 Cl11 119.8(2) . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 Cl11 120.0(2) . . ?
C16 C17 Cl12 120.29(19) . . ?
C18 C17 Cl12 119.2(2) . . ?
C18 C17 C16 120.4(2) . . ?
O6 C18 C13 115.4(2) . . ?
O6 C18 C17 125.5(2) . . ?
C17 C18 C13 119.0(2) . . ?
C19 N1 H1 105(2) . . ?
C19 N1 C23 113.7(2) . . ?
C23 N1 H1 109(2) . . ?
C27 N1 H1 106(2) . . ?
C27 N1 C19 111.0(2) . . ?
C27 N1 C23 111.9(2) . . ?
N1 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
N1 C19 C20 113.1(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.3(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.2(3) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
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 . . ?
N1 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
N1 C23 C24 114.0(2) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.3(2) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.3(3) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 110.2 . . ?
N1 C27 H27B 110.2 . . ?
N1 C27 H27C 105.5 . . ?
N1 C27 H27D 105.5 . . ?
N1 C27 C28 107.7(3) . . ?
N1 C27 C28B 127.4(6) . . ?
H27A C27 H27B 108.5 . . ?
H27C C27 H27D 106.0 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C28B C27 H27C 105.5 . . ?
C28B C27 H27D 105.5 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 C29 109.8(5) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.8(5) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28B H28C 110.2 . . ?
C27 C28B H28D 110.2 . . ?
H28C C28B H28D 108.5 . . ?
C29B C28B C27 107.7(7) . . ?
C29B C28B H28C 110.2 . . ?
C29B C28B H28D 110.2 . . ?
C28B C29B H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
C30B C29B C28B 110.6(9) . . ?
C30B C29B H29C 109.5 . . ?
C30B C29B H29D 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
H33A C33 H33B 107.5 . . ?
H33C C33 H33D 108.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C34 C33 H33C 110.2 . . ?
C34 C33 H33D 110.2 . . ?
C34 C33 C32 115.3(5) . . ?
C34 C33 C32B 107.4(5) . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C32B C33 H33C 110.2 . . ?
C32B C33 H33D 110.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H40A C40B H40B 106.5 . . ?
H40C C40B H40D 108.8 . . ?
N2 C40B H40A 106.5 . . ?
N2 C40B H40B 106.5 . . ?
N2 C40B C40 123.2(5) . . ?
C40 C40B H40A 106.5 . . ?
C40 C40B H40B 106.5 . . ?
C39B C40B H40C 110.7 . . ?
C39B C40B H40D 110.7 . . ?
C41B C40B H40C 110.7 . . ?
C41B C40B H40D 110.7 . . ?
C41B C40B C39B 105.3(4) . . ?
C40B N2 H2 95(5) . . ?
C40B N2 C31 115.9(4) . . ?
C40B N2 C35 110.5(4) . . ?
C31 N2 H2 110(5) . . ?
C31 N2 C35 115.3(4) . . ?
C35 N2 H2 108(5) . . ?
N2 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
N2 C31 C32 114.2(6) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 C33 115.8(8) . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N2 C35 H35A 108.8 . . ?
N2 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 N2 113.7(4) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.3(5) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 109.6(4) . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40B C40 H40E 111.1 . . ?
C40B C40 H40F 111.1 . . ?
C40B C40 C41 103.1(6) . . ?
H40E C40 H40F 109.1 . . ?
C41 C40 H40E 111.1 . . ?
C41 C40 H40F 111.1 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 C40 105.7(8) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31B N2B H2B 109(5) . . ?
C35B N2B H2B 106(5) . . ?
C35B N2B C31B 115.1(6) . . ?
C39B N2B H2B 101(5) . . ?
C39B N2B C31B 113.2(6) . . ?
C39B N2B C35B 111.9(5) . . ?
N2B C31B H31C 109.0 . . ?
N2B C31B H31D 109.0 . . ?
N2B C31B C32B 113.1(6) . . ?
H31C C31B H31D 107.8 . . ?
C32B C31B H31C 109.0 . . ?
C32B C31B H31D 109.0 . . ?
C33 C32B H32C 110.7 . . ?
C33 C32B H32D 110.7 . . ?
C31B C32B C33 105.0(8) . . ?
C31B C32B H32C 110.7 . . ?
C31B C32B H32D 110.7 . . ?
H32C C32B H32D 108.8 . . ?
N2B C35B H35C 108.6 . . ?
N2B C35B H35D 108.6 . . ?
N2B C35B C36B 114.8(6) . . ?
H35C C35B H35D 107.5 . . ?
C36B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
C35B C36B H36C 108.8 . . ?
C35B C36B H36D 108.8 . . ?
C35B C36B C37B 113.8(5) . . ?
H36C C36B H36D 107.7 . . ?
C37B C36B H36C 108.8 . . ?
C37B C36B H36D 108.8 . . ?
C36B C37B H37C 110.7 . . ?
C36B C37B H37D 110.7 . . ?
H37C C37B H37D 108.8 . . ?
C38B C37B C36B 105.0(5) . . ?
C38B C37B H37C 110.7 . . ?
C38B C37B H37D 110.7 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B H39A 108.1 . . ?
C40B C39B H39B 108.1 . . ?
N2B C39B C40B 116.7(5) . . ?
N2B C39B H39A 108.1 . . ?
N2B C39B H39B 108.1 . . ?
H39A C39B H39B 107.3 . . ?
C40B C41B H41C 106.6 . . ?
C40B C41B H41D 106.6 . . ?
C40B C41B C42B 123.1(6) . . ?
H41C C41B H41D 106.5 . . ?
C42B C41B H41C 106.6 . . ?
C42B C41B H41D 106.6 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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
V O1 1.9489(16) . ?
V O2 1.9264(16) . ?
V O3 1.9355(19) . ?
V O4 1.9549(19) . ?
V O5 1.9272(19) . ?
V O6 1.9564(16) . ?
Cl1 C2 1.726(3) . ?
Cl2 C3 1.727(2) . ?
Cl3 C4 1.725(2) . ?
Cl4 C5 1.721(3) . ?
Cl5 C8 1.731(3) . ?
Cl6 C9 1.718(4) . ?
Cl7 C10 1.731(3) . ?
Cl8 C11 1.734(3) . ?
Cl9 C14 1.726(3) . ?
Cl10 C15 1.725(3) . ?
Cl11 C16 1.724(2) . ?
Cl12 C17 1.734(3) . ?
O1 C1 1.330(3) . ?
O2 C6 1.332(3) . ?
O3 C7 1.324(3) . ?
O4 C12 1.324(4) . ?
O5 C13 1.335(3) . ?
O6 C18 1.330(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.399(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.404(3) . ?
C5 C6 1.386(3) . ?
C7 C8 1.378(4) . ?
C7 C12 1.416(4) . ?
C8 C9 1.403(4) . ?
C9 C10 1.393(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.384(4) . ?
C13 C14 1.382(4) . ?
C13 C18 1.416(4) . ?
C14 C15 1.404(3) . ?
C15 C16 1.387(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.392(3) . ?
N1 H1 0.879(18) . ?
N1 C19 1.504(3) . ?
N1 C23 1.509(4) . ?
N1 C27 1.500(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.509(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.512(8) . ?
C27 C28B 1.590(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.548(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.552(16) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.504(12) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34 1.508(5) . ?
C33 C32 1.543(10) . ?
C33 C32B 1.526(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B N2 1.429(5) . ?
C40B C40 1.449(8) . ?
C40B C39B 1.585(8) . ?
C40B C41B 1.494(8) . ?
N2 H2 0.82(2) . ?
N2 C31 1.479(8) . ?
N2 C35 1.518(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.502(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.528(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.465(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40E 0.9900 . ?
C40 H40F 0.9900 . ?
C40 C41 1.566(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.550(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N2B H2B 0.85(2) . ?
N2B C31B 1.508(8) . ?
N2B C35B 1.500(8) . ?
N2B C39B 1.477(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.521(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.504(8) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.581(7) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.537(8) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.534(10) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.879(18) 2.49(3) 3.166(3) 134(3) .
N1 H1 O6 0.879(18) 2.22(2) 3.038(3) 156(3) .
N2 H2 O1 0.82(2) 2.46(4) 3.176(4) 145(6) .
N2 H2 O5 0.82(2) 2.45(4) 3.166(4) 146(6) .
N2B H2B O4 0.85(2) 2.23(5) 2.935(5) 140(7) .
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
V O1 C1 C2 -170.3(2) . . . . ?
V O1 C1 C6 9.3(3) . . . . ?
V O2 C6 C1 -5.2(2) . . . . ?
V O2 C6 C5 175.72(18) . . . . ?
V O3 C7 C8 179.98(19) . . . . ?
V O3 C7 C12 -0.1(2) . . . . ?
V O4 C12 C7 5.0(3) . . . . ?
V O4 C12 C11 -174.8(2) . . . . ?
V O5 C13 C14 175.1(2) . . . . ?
V O5 C13 C18 -4.6(3) . . . . ?
V O6 C18 C13 8.2(3) . . . . ?
V O6 C18 C17 -170.6(2) . . . . ?
Cl1 C2 C3 Cl2 0.3(3) . . . . ?
Cl1 C2 C3 C4 179.5(2) . . . . ?
Cl2 C3 C4 Cl3 -2.6(3) . . . . ?
Cl2 C3 C4 C5 177.85(19) . . . . ?
Cl3 C4 C5 Cl4 -2.7(3) . . . . ?
Cl3 C4 C5 C6 178.23(18) . . . . ?
Cl4 C5 C6 O2 4.8(3) . . . . ?
Cl4 C5 C6 C1 -174.18(18) . . . . ?
Cl5 C8 C9 Cl6 0.9(3) . . . . ?
Cl5 C8 C9 C10 -178.7(2) . . . . ?
Cl6 C9 C10 Cl7 -2.5(3) . . . . ?
Cl6 C9 C10 C11 178.4(2) . . . . ?
Cl7 C10 C11 Cl8 2.1(3) . . . . ?
Cl7 C10 C11 C12 -178.3(2) . . . . ?
Cl8 C11 C12 O4 1.3(4) . . . . ?
Cl8 C11 C12 C7 -178.41(18) . . . . ?
Cl9 C14 C15 Cl10 0.4(3) . . . . ?
Cl9 C14 C15 C16 -178.7(2) . . . . ?
Cl10 C15 C16 Cl11 -2.7(3) . . . . ?
Cl10 C15 C16 C17 180.0(2) . . . . ?
Cl11 C16 C17 Cl12 -2.0(3) . . . . ?
Cl11 C16 C17 C18 -177.2(2) . . . . ?
Cl12 C17 C18 O6 5.4(4) . . . . ?
Cl12 C17 C18 C13 -173.2(2) . . . . ?
O1 C1 C2 Cl1 2.8(4) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
O1 C1 C6 O2 -2.8(3) . . . . ?
O1 C1 C6 C5 176.3(2) . . . . ?
O3 C7 C8 Cl5 1.4(3) . . . . ?
O3 C7 C8 C9 -177.8(2) . . . . ?
O3 C7 C12 O4 -3.2(3) . . . . ?
O3 C7 C12 C11 176.6(2) . . . . ?
O5 C13 C14 Cl9 1.2(4) . . . . ?
O5 C13 C14 C15 -177.2(2) . . . . ?
O5 C13 C18 O6 -2.5(3) . . . . ?
O5 C13 C18 C17 176.3(2) . . . . ?
C1 C2 C3 Cl2 -177.00(19) . . . . ?
C1 C2 C3 C4 2.3(4) . . . . ?
C2 C1 C6 O2 176.8(2) . . . . ?
C2 C1 C6 C5 -4.1(3) . . . . ?
C2 C3 C4 Cl3 178.2(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 Cl4 176.92(19) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 O2 -176.1(2) . . . . ?
C4 C5 C6 C1 4.9(3) . . . . ?
C6 C1 C2 Cl1 -176.85(18) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C7 C8 C9 Cl6 -179.97(19) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C7 C12 O4 176.7(2) . . . . ?
C8 C7 C12 C11 -3.5(4) . . . . ?
C8 C9 C10 Cl7 177.1(2) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C9 C10 C11 Cl8 -178.9(2) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 O4 -178.3(2) . . . . ?
C10 C11 C12 C7 2.0(4) . . . . ?
C12 C7 C8 Cl5 -178.53(18) . . . . ?
C12 C7 C8 C9 2.3(4) . . . . ?
C13 C14 C15 Cl10 178.7(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C13 C18 O6 177.8(2) . . . . ?
C14 C13 C18 C17 -3.4(4) . . . . ?
C14 C15 C16 Cl11 176.3(2) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 Cl12 175.3(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 O6 -179.2(2) . . . . ?
C16 C17 C18 C13 2.1(4) . . . . ?
C18 C13 C14 Cl9 -179.1(2) . . . . ?
C18 C13 C14 C15 2.5(4) . . . . ?
N1 C19 C20 C21 172.7(2) . . . . ?
N1 C23 C24 C25 174.1(2) . . . . ?
N1 C27 C28 C29 171.9(5) . . . . ?
N1 C27 C28B C29B 86.0(11) . . . . ?
C19 N1 C23 C24 53.3(3) . . . . ?
C19 N1 C27 C28 79.3(5) . . . . ?
C19 N1 C27 C28B 70.8(6) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C23 N1 C19 C20 59.3(3) . . . . ?
C23 N1 C27 C28 -152.5(4) . . . . ?
C23 N1 C27 C28B -160.9(6) . . . . ?
C23 C24 C25 C26 175.4(2) . . . . ?
C27 N1 C19 C20 -173.4(2) . . . . ?
C27 N1 C23 C24 -73.5(3) . . . . ?
C27 C28 C29 C30 175.7(7) . . . . ?
C27 C28B C29B C30B -177.6(10) . . . . ?
C34 C33 C32 C31 178.7(6) . . . . ?
C34 C33 C32B C31B 171.8(6) . . . . ?
C40B N2 C31 C32 -73.2(7) . . . . ?
C40B N2 C35 C36 -166.4(5) . . . . ?
C40B C40 C41 C42 113.4(7) . . . . ?
N2 C40B C40 C41 -179.0(6) . . . . ?
N2 C31 C32 C33 172.9(6) . . . . ?
N2 C35 C36 C37 168.5(5) . . . . ?
C31 N2 C35 C36 59.9(7) . . . . ?
C35 N2 C31 C32 58.0(7) . . . . ?
C35 C36 C37 C38 -175.7(5) . . . . ?
C40 C40B N2 C31 -139.0(6) . . . . ?
C40 C40B N2 C35 87.6(6) . . . . ?
N2B C31B C32B C33 -176.1(7) . . . . ?
N2B C35B C36B C37B -161.0(5) . . . . ?
C31B N2B C35B C36B 163.4(6) . . . . ?
C31B N2B C39B C40B -40.8(7) . . . . ?
C35B N2B C31B C32B 65.8(9) . . . . ?
C35B N2B C39B C40B -172.8(5) . . . . ?
C35B C36B C37B C38B 163.9(6) . . . . ?
C39B C40B C41B C42B 168.0(8) . . . . ?
C39B N2B C31B C32B -64.6(9) . . . . ?
C39B N2B C35B C36B -65.6(8) . . . . ?
C41B C40B C39B N2B -155.8(5) . . . . ?
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
3.7138 3.7235 5.6765 0.2218 0.9253 0.3076
-0.9273 7.2381 -5.9532 0.9062 -0.2172 0.3628
-7.0701 0.0046 7.2320 0.2584 -0.0621 -0.9640
3.2442 -7.0812 3.4322 -0.9718 0.2330 -0.0362
7.2593 -1.8515 -5.6642 -0.4880 0.1171 0.8650
-0.3015 -2.7468 -10.3861 -0.2266 -0.9455 0.2338
-6.5165 -3.2128 3.5283 -0.1060 -0.4408 -0.8913
