#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:14:49 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714690.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_7714690
loop_
_publ_author_name
'Stevens, Michael A.'
'Lim, Li Feng'
'Pham, Le Nhan'
'Cox, Nicholas'
'Coote, Michelle L.'
'Colebatch, Annie L.'
_publ_section_title
;
 A one-pot reduction route to bimetallic manganese 1,8-naphthyridine
 complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1284
_journal_page_last               1294
_journal_paper_doi               10.1039/d3dt03709f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H32 Cl4 Mn2 N8, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H36 Cl8 Mn2 N8'
_chemical_formula_weight         1046.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.89580(10)
_cell_length_b                   17.77790(10)
_cell_length_c                   25.6158(2)
_cell_measurement_reflns_used    32086
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      77.8840
_cell_measurement_theta_min      4.2340
_cell_volume                     4505.64(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_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 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  29.00   0.50    0.68    --  -46.45  19.00 120.00   74
  2  ω     -6.00  30.00   0.50    0.68    --  -46.45  19.00 -90.00   72
  3  ω     -7.00  25.00   0.50    0.68    --  -46.45  19.00 150.00   64
  4  ω     -5.00  27.00   0.50    0.68    --  -46.45  19.00-120.00   64
  5  ω    -77.00  26.00   0.50    0.68    --  -46.45   0.00  90.00  206
  6  ω    -42.00 -16.00   0.50    0.68    --  -46.45  57.00   0.00   52
  7  ω    -22.00  17.00   0.50    0.68    --  -46.45  38.00-180.00   78
  8  ω     -7.00  26.00   0.50    0.68    --  -46.45  57.00   0.00   66
  9  ω    -22.00  18.00   0.50    0.68    --  -46.45  38.00 -60.00   80
 10  ω   -113.00 -87.00   0.50    0.68    --  -46.45   0.00  90.00   52
 11  ω     57.00  86.00   0.50    0.68    --   46.45-125.00   0.00   58
 12  ω     36.00  91.00   0.50    0.68    --   46.45-125.00  90.00  110
 13  ω     49.00  85.00   0.50    0.68    --   46.45-125.00-150.00   72
 14  ω     40.00  66.00   0.50    2.73    --  107.75 -45.00 -90.00   52
 15  ω     41.00  72.00   0.50    2.73    --  107.75 -45.00  60.00   62
 16  ω     32.00  58.00   0.50    2.73    --  107.75 -30.00  60.00   52
 17  ω     83.00 108.00   0.50    2.73    --  107.75-111.00 152.55   50
 18  ω     33.00  59.00   0.50    2.73    --  107.75 -30.00 120.00   52
 19  ω     32.00  59.00   0.50    2.73    --  107.75 -30.00   0.00   54
 20  ω     42.00 108.00   0.50    2.73    --  107.75-104.00 -88.03  132
 21  ω     56.00  82.00   0.50    2.73    --  107.75 -61.00 120.00   52
 22  ω     38.00  78.00   0.50    2.73    --  107.75 -61.00-180.00   80
 23  ω     41.00  66.00   0.50    2.73    --  107.75 -95.00 -60.00   50
 24  ω     38.00  78.00   0.50    2.73    --  107.75-111.00 152.55   80
 25  ω    103.00 134.00   0.50    2.73    --  107.75 125.00-150.00   62
 26  ω     35.00  60.00   0.50    2.73    --  107.75 -45.00-180.00   50
 27  ω     35.00  73.00   0.50    2.73    --  107.75 -45.00 -60.00   76
 28  ω     94.00 137.00   0.50    2.73    --  107.75  45.00  30.00   86
 29  ω    145.00 176.00   0.50    2.73    --  107.75  45.00  30.00   62
 30  ω     42.00  76.00   0.50    2.73    --  107.75 -95.00 -30.00   68
 31  ω     32.00  58.00   0.50    2.73    --  107.75 -30.00 150.00   52
 32  ω    107.00 160.00   0.50    2.73    --  107.75  45.00 150.00  106
 33  ω     75.00 106.00   0.50    2.73    --  107.75 -95.00   0.00   62
 34  ω     37.00  79.00   0.50    2.73    --  107.75 -77.00 -90.00   84
 35  ω     75.00 106.00   0.50    2.73    --  107.75 -95.00  30.00   62
 36  ω    100.00 174.00   0.50    2.73    --  107.75  15.00 -60.00  148
 37  ω     61.00  86.00   0.50    2.73    --  107.75 -61.00  90.00   50
 38  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00  90.00   50
 39  ω     80.00 107.00   0.50    2.73    --  107.75-125.00 -90.00   54
 40  ω     41.00  68.00   0.50    2.73    --  107.75 -95.00  90.00   54
 41  ω     93.00 138.00   0.50    2.73    --  107.75  15.00  30.00   90
 42  ω    141.00 170.00   0.50    2.73    --  107.75  15.00  30.00   58
 43  ω     45.00  71.00   0.50    2.73    --  107.75 -95.00 -90.00   52
 44  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00 -90.00   50
 45  ω     75.00 104.00   0.50    2.73    --  107.75 -95.00  60.00   58
 46  ω     58.00 104.00   0.50    2.73    --  107.75 -95.00-150.00   92
 47  ω    100.00 164.00   0.50    2.73    --  107.75  15.00 -30.00  128
 48  ω     78.00 106.00   0.50    2.73    --  107.75 -95.00 -60.00   56
 49  ω    120.00 160.00   0.50    2.73    --  107.75  45.00  60.00   80
 50  ω     34.00  69.00   0.50    2.73    --  107.75 -61.00  30.00   70
 51  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00 -30.00   50
 52  ω    140.00 167.00   0.50    2.73    --  107.75 125.00-150.00   54
 53  ω     33.00  58.00   0.50    2.73    --  107.75 -30.00-180.00   50
 54  ω    101.00 126.00   0.50    2.73    --  107.75-143.00-114.59   50
 55  ω     55.00  87.00   0.50    2.73    --  107.75 -61.00 -60.00   64
 56  ω     51.00 106.00   0.50    2.73    --  107.75 -95.00-180.00  110
 57  ω     37.00  86.00   0.50    2.73    --  107.75-125.00  60.00   98
 58  ω     44.00  70.00   0.50    2.73    --  107.75-143.00-114.59   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0782118000
_diffrn_orient_matrix_UB_12      0.0735505000
_diffrn_orient_matrix_UB_13      -0.0105284000
_diffrn_orient_matrix_UB_21      -0.0185259000
_diffrn_orient_matrix_UB_22      0.0105687000
_diffrn_orient_matrix_UB_23      0.0591214000
_diffrn_orient_matrix_UB_31      0.1333397000
_diffrn_orient_matrix_UB_32      0.0446113000
_diffrn_orient_matrix_UB_33      0.0034394000
_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  0.0854
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.045
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0682
_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)+(0.1193P)²+7.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8822
_reflns_number_total             9584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03709f2.cif
_cod_data_source_block           (MeL-MnCl2)2
_cod_depositor_comments
'Adding full bibliography for 7714688--7714690.cif.'
_cod_database_code               7714690
_shelx_shelxl_version_number     2018/3
_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   0.302
_shelx_estimated_absorpt_t_min   0.127
_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
 Cl6-Cl7 \\sim Cl5-Cl8
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8) = Uanis(Cl5)
Uanis(Cl7) = Uanis(Cl6) = Uanis(C43)
4. Others
 Sof(H43A)=Sof(H43B)=Sof(Cl5)=Sof(Cl8)=1-FVAR(1)
 Sof(Cl6)=Sof(Cl7)=Sof(H43C)=Sof(H43D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C43(H43C,H43D), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C11(H11), C4(H4), C5(H5), C24(H24), C9(H9), C33(H33),
 C27(H27), C10(H10), C6(H6), C26(H26), C31(H31), C36(H36), C15(H15), C32(H32),
 C38(H38), C17(H17), C39(H39), C16(H16)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C19(H19A,H19B,
 H19C)
;
_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 4.428
_oxdiff_exptl_absorpt_empirical_full_min 0.391
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mn2 Mn 0.37532(5) 0.78129(3) 0.79087(2) 0.02396(15) Uani 1 1 d . . . . .
Mn1 Mn 0.62717(5) 0.67690(3) 0.70118(2) 0.02308(15) Uani 1 1 d . . . . .
Cl4 Cl 0.21076(8) 0.75552(5) 0.85611(3) 0.0334(2) Uani 1 1 d . . . . .
Cl3 Cl 0.47252(9) 0.65753(5) 0.78686(3) 0.0343(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53057(9) 0.80072(5) 0.70656(4) 0.0358(2) Uani 1 1 d . . . . .
Cl1 Cl 0.79020(8) 0.70103(5) 0.63517(3) 0.0349(2) Uani 1 1 d . . . . .
Cl10 Cl 0.48619(14) 0.56463(9) 0.94253(6) 0.0729(4) Uani 1 1 d . . . . .
Cl9 Cl 0.20674(15) 0.53776(11) 0.91527(7) 0.0826(5) Uani 1 1 d . . . . .
Cl6 Cl 0.5416(6) 0.9241(3) 0.5621(3) 0.0774(10) Uani 0.400(7) 1 d D . P A 2
Cl7 Cl 0.8093(4) 0.9353(3) 0.5822(2) 0.0774(10) Uani 0.400(7) 1 d D . P A 2
N3 N 0.7713(3) 0.61011(16) 0.75078(10) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.5844(3) 0.55981(15) 0.68510(10) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.4200(3) 0.60058(16) 0.62847(11) 0.0259(5) Uani 1 1 d . . . . .
N6 N 0.2321(3) 0.85034(16) 0.74219(11) 0.0261(5) Uani 1 1 d . . . . .
N7 N 0.5810(3) 0.85354(17) 0.86472(12) 0.0291(6) Uani 1 1 d . . . . .
N5 N 0.4156(3) 0.89774(16) 0.80975(11) 0.0256(5) Uani 1 1 d . . . . .
N4 N 0.1323(3) 0.6339(2) 0.54518(12) 0.0382(7) Uani 1 1 d . . . . .
N8 N 0.8682(3) 0.8136(2) 0.94579(13) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.6549(3) 0.50646(18) 0.70980(12) 0.0235(6) Uani 1 1 d . . . . .
C20 C 0.4861(3) 0.54100(18) 0.64988(12) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.7609(3) 0.53466(18) 0.74684(12) 0.0240(6) Uani 1 1 d . . . . .
C3 C 0.6291(3) 0.42911(19) 0.70073(13) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.678745 0.391660 0.719347 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3424(3) 0.95194(19) 0.78746(13) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.3234(3) 0.5858(2) 0.59328(13) 0.0284(7) Uani 1 1 d . . . . .
C21 C 0.4569(3) 0.46487(19) 0.63771(13) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.3643(4) 1.0283(2) 0.80067(15) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.312312 1.066744 0.784102 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8650(3) 0.6408(2) 0.78246(13) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.9546(3) 0.5957(2) 0.81167(14) 0.0317(7) Uani 1 1 d . . . . .
H11 H 1.021674 0.617962 0.833751 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5125(3) 0.91429(19) 0.84623(13) 0.0279(7) Uani 1 1 d . . . . .
C4 C 0.5316(3) 0.40923(19) 0.66467(14) 0.0293(7) Uani 1 1 d . . . . .
H4 H 0.514176 0.357584 0.657803 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5387(4) 0.9891(2) 0.86208(14) 0.0318(7) Uani 1 1 d . . . . .
C28 C 0.6766(3) 0.8659(2) 0.90059(14) 0.0307(7) Uani 1 1 d . . . . .
C34 C 0.1426(3) 0.8209(2) 0.70817(14) 0.0298(7) Uani 1 1 d . . . . .
C30 C 0.2403(3) 0.92562(19) 0.74834(13) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.2467(4) 0.6513(2) 0.57195(13) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.3553(3) 0.4513(2) 0.59946(14) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.332648 0.401409 0.589381 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4609(4) 1.0464(2) 0.83749(15) 0.0346(8) Uani 1 1 d . . . . .
H24 H 0.475885 1.097545 0.846621 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8462(3) 0.4869(2) 0.77542(13) 0.0295(7) Uani 1 1 d . . . . .
H9 H 0.837252 0.433831 0.772640 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0556(4) 0.8668(2) 0.67856(15) 0.0378(8) Uani 1 1 d . . . . .
H33 H -0.008629 0.845328 0.654862 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8663(4) 0.7247(2) 0.78538(15) 0.0346(8) Uani 1 1 d . . . . .
H13A H 0.783350 0.742263 0.801703 0.052 Uiso 1 1 calc R U . . .
H13B H 0.871705 0.745600 0.750089 0.052 Uiso 1 1 calc R U . . .
H13C H 0.944855 0.741232 0.806278 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7081(4) 0.9388(2) 0.92009(15) 0.0366(8) Uani 1 1 d . . . . .
H27 H 0.775930 0.944974 0.946480 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9443(4) 0.5185(2) 0.80798(14) 0.0337(8) Uani 1 1 d . . . . .
H10 H 1.004142 0.487185 0.827638 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7545(4) 0.7989(2) 0.91863(14) 0.0335(7) Uani 1 1 d . . . . .
C6 C 0.2901(4) 0.5111(2) 0.57726(14) 0.0343(8) Uani 1 1 d . . . . .
H6 H 0.222400 0.503091 0.551059 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6402(4) 1.0000(2) 0.90070(15) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.661151 1.049114 0.913050 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1581(4) 0.9744(2) 0.71968(16) 0.0360(8) Uani 1 1 d . . . . .
H31 H 0.165659 1.027265 0.724117 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1428(4) 0.7374(2) 0.70279(15) 0.0355(8) Uani 1 1 d . . . . .
H35A H 0.066544 0.721882 0.680311 0.053 Uiso 1 1 calc R U . . .
H35B H 0.134314 0.714346 0.737307 0.053 Uiso 1 1 calc R U . . .
H35C H 0.227620 0.721211 0.687200 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7125(4) 0.7265(2) 0.90641(15) 0.0368(8) Uani 1 1 d . . . . .
H36 H 0.629869 0.717999 0.887846 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2888(4) 0.7242(2) 0.58082(15) 0.0380(8) Uani 1 1 d . . . . .
H15 H 0.369975 0.734321 0.599933 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0646(4) 0.9442(3) 0.68443(17) 0.0429(9) Uani 1 1 d . . . . .
H32 H 0.007188 0.976410 0.664423 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9459(4) 0.7553(3) 0.96125(16) 0.0474(11) Uani 1 1 d . . . . .
C18 C 0.0564(4) 0.6900(3) 0.52638(16) 0.0470(11) Uani 1 1 d . . . . .
C38 C 0.7939(4) 0.6667(3) 0.92192(16) 0.0431(9) Uani 1 1 d . . . . .
H38 H 0.768384 0.616436 0.913913 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0917(5) 0.7639(3) 0.53368(18) 0.0526(12) Uani 1 1 d . . . . .
H17 H 0.035320 0.802694 0.519917 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9130(4) 0.6815(3) 0.94928(17) 0.0485(11) Uani 1 1 d . . . . .
H39 H 0.971433 0.641626 0.959690 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2094(5) 0.7822(3) 0.56108(18) 0.0486(10) Uani 1 1 d . . . . .
H16 H 0.234956 0.833234 0.566195 0.058 Uiso 1 1 calc R U . . .
C41 C 1.0732(5) 0.7753(4) 0.9911(2) 0.0636(14) Uani 1 1 d . . . . .
H41A H 1.147237 0.782062 0.966713 0.095 Uiso 1 1 calc R U . . .
H41B H 1.096089 0.734715 1.015653 0.095 Uiso 1 1 calc R U . . .
H41C H 1.059284 0.822091 1.010516 0.095 Uiso 1 1 calc R U . . .
C19 C -0.0708(4) 0.6679(4) 0.49654(19) 0.0611(14) Uani 1 1 d . . . . .
H19A H -0.064381 0.615116 0.485767 0.092 Uiso 1 1 calc R U . . .
H19B H -0.081375 0.699833 0.465562 0.092 Uiso 1 1 calc R U . . .
H19C H -0.149108 0.674319 0.518950 0.092 Uiso 1 1 calc R U . . .
C43 C 0.6805(6) 0.8772(4) 0.5947(3) 0.0774(10) Uani 1 1 d . . . . .
H43A H 0.692766 0.897662 0.630456 0.093 Uiso 0.600(7) 1 calc R U P A 1
H43B H 0.681332 0.821669 0.597797 0.093 Uiso 0.600(7) 1 calc R U P A 1
H43C H 0.665532 0.872779 0.632722 0.093 Uiso 0.400(7) 1 calc R U P A 2
H43D H 0.695714 0.826492 0.579975 0.093 Uiso 0.400(7) 1 calc R U P A 2
C44 C 0.3379(6) 0.6032(3) 0.9184(2) 0.0680(15) Uani 1 1 d . . . . .
H44A H 0.353255 0.623528 0.883044 0.082 Uiso 1 1 calc R U . . .
H44B H 0.311192 0.645612 0.941084 0.082 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5207(3) 0.9036(2) 0.57226(13) 0.0712(8) Uani 0.600(7) 1 d D . P A 1
Cl8 Cl 0.8188(3) 0.9030(2) 0.55958(12) 0.0712(8) Uani 0.600(7) 1 d D . P A 1
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'
Mn Mn -0.5299 2.8052 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -11 -4 0.1309
-6 1 2 0.2941
-1 11 4 0.0774
1 0 -16 0.0997
5 6 1 0.0114
0 -2 16 0.0304
-5 -6 -2 0.2530
0 2 -16 0.1293
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
Cl4 Mn2 Cl3 97.61(3) . . ?
Cl4 Mn2 Cl2 170.71(4) . . ?
Cl3 Mn2 Cl2 81.28(3) . . ?
N6 Mn2 Cl4 93.54(7) . . ?
N6 Mn2 Cl3 136.74(8) . . ?
N6 Mn2 Cl2 81.26(7) . . ?
N5 Mn2 Cl4 98.73(8) . . ?
N5 Mn2 Cl3 144.47(8) . . ?
N5 Mn2 Cl2 87.19(8) . . ?
N5 Mn2 N6 73.22(11) . . ?
Cl2 Mn1 Cl3 80.75(3) . . ?
Cl1 Mn1 Cl3 170.98(4) . . ?
Cl1 Mn1 Cl2 98.65(3) . . ?
N3 Mn1 Cl3 80.62(7) . . ?
N3 Mn1 Cl2 134.77(8) . . ?
N3 Mn1 Cl1 93.74(7) . . ?
N1 Mn1 Cl3 85.46(7) . . ?
N1 Mn1 Cl2 144.65(7) . . ?
N1 Mn1 Cl1 99.77(8) . . ?
N1 Mn1 N3 73.56(10) . . ?
Mn2 Cl3 Mn1 98.65(3) . . ?
Mn1 Cl2 Mn2 99.32(3) . . ?
C8 N3 Mn1 116.1(2) . . ?
C12 N3 Mn1 123.8(2) . . ?
C12 N3 C8 120.2(3) . . ?
C2 N1 Mn1 119.8(2) . . ?
C2 N1 C20 120.2(3) . . ?
C20 N1 Mn1 120.0(2) . . ?
C7 N2 C20 117.1(3) . . ?
C34 N6 Mn2 123.5(2) . . ?
C34 N6 C30 120.2(3) . . ?
C30 N6 Mn2 116.3(2) . . ?
C28 N7 C29 117.1(3) . . ?
C22 N5 Mn2 120.1(2) . . ?
C22 N5 C29 120.7(3) . . ?
C29 N5 Mn2 119.1(2) . . ?
C18 N4 C14 118.3(4) . . ?
C37 N8 C40 118.3(4) . . ?
N1 C2 C8 114.8(3) . . ?
N1 C2 C3 121.6(3) . . ?
C3 C2 C8 123.6(3) . . ?
N1 C20 N2 114.3(3) . . ?
N1 C20 C21 121.5(3) . . ?
N2 C20 C21 124.2(3) . . ?
N3 C8 C2 115.8(3) . . ?
N3 C8 C9 121.4(3) . . ?
C9 C8 C2 122.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
N5 C22 C23 120.9(3) . . ?
N5 C22 C30 114.8(3) . . ?
C23 C22 C30 124.2(3) . . ?
N2 C7 C14 116.8(3) . . ?
N2 C7 C6 122.6(3) . . ?
C6 C7 C14 120.6(3) . . ?
C4 C21 C20 117.4(3) . . ?
C4 C21 C5 125.5(3) . . ?
C5 C21 C20 117.1(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
N3 C12 C11 121.0(3) . . ?
N3 C12 C13 116.3(3) . . ?
C11 C12 C13 122.7(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
N7 C29 N5 114.2(3) . . ?
N7 C29 C25 124.1(3) . . ?
N5 C29 C25 121.7(3) . . ?
C3 C4 C21 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C21 C4 H4 119.8 . . ?
C29 C25 C24 117.0(3) . . ?
C26 C25 C29 117.2(3) . . ?
C26 C25 C24 125.9(3) . . ?
N7 C28 C27 123.0(3) . . ?
N7 C28 C37 116.2(3) . . ?
C27 C28 C37 120.8(3) . . ?
N6 C34 C33 121.2(3) . . ?
N6 C34 C35 116.7(3) . . ?
C33 C34 C35 122.2(3) . . ?
N6 C30 C22 115.5(3) . . ?
N6 C30 C31 121.6(3) . . ?
C31 C30 C22 123.0(3) . . ?
N4 C14 C7 115.1(3) . . ?
N4 C14 C15 123.2(4) . . ?
C15 C14 C7 121.6(3) . . ?
C21 C5 H5 120.6 . . ?
C6 C5 C21 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N8 C37 C28 115.5(4) . . ?
N8 C37 C36 123.0(4) . . ?
C36 C37 C28 121.5(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.6 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36 120.8 . . ?
C38 C36 C37 118.5(4) . . ?
C38 C36 H36 120.8 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(4) . . ?
C16 C15 H15 120.9 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N8 C40 C39 122.3(4) . . ?
N8 C40 C41 115.9(5) . . ?
C39 C40 C41 121.8(4) . . ?
N4 C18 C17 121.8(4) . . ?
N4 C18 C19 116.5(5) . . ?
C17 C18 C19 121.7(4) . . ?
C36 C38 H38 120.6 . . ?
C39 C38 C36 118.9(4) . . ?
C39 C38 H38 120.6 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl6 C43 H43C 111.4 . . ?
Cl6 C43 H43D 111.4 . . ?
Cl7 C43 Cl6 101.6(4) . . ?
Cl7 C43 H43C 111.4 . . ?
Cl7 C43 H43D 111.4 . . ?
H43A C43 H43B 107.0 . . ?
H43C C43 H43D 109.3 . . ?
Cl5 C43 H43A 107.6 . . ?
Cl5 C43 H43B 107.6 . . ?
Cl8 C43 H43A 107.6 . . ?
Cl8 C43 H43B 107.6 . . ?
Cl8 C43 Cl5 119.0(4) . . ?
Cl10 C44 Cl9 112.2(3) . . ?
Cl10 C44 H44A 109.2 . . ?
Cl10 C44 H44B 109.2 . . ?
Cl9 C44 H44A 109.2 . . ?
Cl9 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
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
Mn2 Cl4 2.4001(9) . ?
Mn2 Cl3 2.4042(9) . ?
Mn2 Cl2 2.6968(10) . ?
Mn2 N6 2.236(3) . ?
Mn2 N5 2.161(3) . ?
Mn1 Cl3 2.7218(10) . ?
Mn1 Cl2 2.4049(9) . ?
Mn1 Cl1 2.3984(9) . ?
Mn1 N3 2.233(3) . ?
Mn1 N1 2.162(3) . ?
Cl10 C44 1.724(6) . ?
Cl9 C44 1.744(6) . ?
Cl6 C43 1.800(8) . ?
Cl7 C43 1.678(8) . ?
N3 C8 1.349(4) . ?
N3 C12 1.337(4) . ?
N1 C2 1.330(4) . ?
N1 C20 1.355(4) . ?
N2 C20 1.356(4) . ?
N2 C7 1.327(4) . ?
N6 C34 1.337(4) . ?
N6 C30 1.350(4) . ?
N7 C29 1.356(5) . ?
N7 C28 1.324(5) . ?
N5 C22 1.328(4) . ?
N5 C29 1.357(4) . ?
N4 C14 1.348(5) . ?
N4 C18 1.333(6) . ?
N8 C37 1.336(5) . ?
N8 C40 1.345(6) . ?
C2 C8 1.488(4) . ?
C2 C3 1.417(5) . ?
C20 C21 1.417(5) . ?
C8 C9 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C22 C23 1.415(5) . ?
C22 C30 1.485(5) . ?
C7 C14 1.488(5) . ?
C7 C6 1.426(5) . ?
C21 C4 1.407(5) . ?
C21 C5 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(5) . ?
C12 C11 1.402(5) . ?
C12 C13 1.493(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(6) . ?
C29 C25 1.412(5) . ?
C4 H4 0.9500 . ?
C25 C24 1.418(5) . ?
C25 C26 1.410(5) . ?
C28 C27 1.421(5) . ?
C28 C37 1.488(5) . ?
C34 C33 1.400(5) . ?
C34 C35 1.489(6) . ?
C30 C31 1.389(5) . ?
C14 C15 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(5) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.367(6) . ?
C10 H10 0.9500 . ?
C37 C36 1.387(6) . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C38 1.387(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C32 H32 0.9500 . ?
C40 C39 1.384(7) . ?
C40 C41 1.504(6) . ?
C18 C17 1.372(8) . ?
C18 C19 1.512(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(7) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 Cl5 1.737(7) . ?
C43 Cl8 1.715(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 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
Mn2 N6 C34 C33 -179.8(3) . . . . ?
Mn2 N6 C34 C35 -1.0(4) . . . . ?
Mn2 N6 C30 C22 -1.0(4) . . . . ?
Mn2 N6 C30 C31 179.0(3) . . . . ?
Mn2 N5 C22 C23 177.8(2) . . . . ?
Mn2 N5 C22 C30 -2.8(4) . . . . ?
Mn2 N5 C29 N7 4.2(4) . . . . ?
Mn2 N5 C29 C25 -176.8(2) . . . . ?
Mn1 N3 C8 C2 0.2(4) . . . . ?
Mn1 N3 C8 C9 179.3(2) . . . . ?
Mn1 N3 C12 C11 -178.5(2) . . . . ?
Mn1 N3 C12 C13 2.6(4) . . . . ?
Mn1 N1 C2 C8 -0.7(4) . . . . ?
Mn1 N1 C2 C3 179.4(2) . . . . ?
Mn1 N1 C20 N2 -1.6(4) . . . . ?
Mn1 N1 C20 C21 178.9(2) . . . . ?
N3 C8 C9 C10 -0.7(5) . . . . ?
N3 C12 C11 C10 -0.8(5) . . . . ?
N1 C2 C8 N3 0.4(4) . . . . ?
N1 C2 C8 C9 -178.8(3) . . . . ?
N1 C2 C3 C4 1.6(5) . . . . ?
N1 C20 C21 C4 1.6(5) . . . . ?
N1 C20 C21 C5 -178.3(3) . . . . ?
N2 C20 C21 C4 -177.8(3) . . . . ?
N2 C20 C21 C5 2.3(5) . . . . ?
N2 C7 C14 N4 -166.6(3) . . . . ?
N2 C7 C14 C15 11.4(5) . . . . ?
N2 C7 C6 C5 2.2(5) . . . . ?
N6 C34 C33 C32 1.0(6) . . . . ?
N6 C30 C31 C32 0.7(5) . . . . ?
N7 C29 C25 C24 177.8(3) . . . . ?
N7 C29 C25 C26 -1.9(5) . . . . ?
N7 C28 C27 C26 -1.6(6) . . . . ?
N7 C28 C37 N8 166.1(3) . . . . ?
N7 C28 C37 C36 -12.2(5) . . . . ?
N5 C22 C23 C24 -1.0(5) . . . . ?
N5 C22 C30 N6 2.4(4) . . . . ?
N5 C22 C30 C31 -177.5(3) . . . . ?
N5 C29 C25 C24 -1.1(5) . . . . ?
N5 C29 C25 C26 179.2(3) . . . . ?
N4 C14 C15 C16 -0.1(6) . . . . ?
N4 C18 C17 C16 0.2(7) . . . . ?
N8 C37 C36 C38 -1.7(6) . . . . ?
N8 C40 C39 C38 -2.2(7) . . . . ?
C2 N1 C20 N2 178.5(3) . . . . ?
C2 N1 C20 C21 -1.0(5) . . . . ?
C2 C8 C9 C10 178.4(3) . . . . ?
C2 C3 C4 C21 -0.9(5) . . . . ?
C20 N1 C2 C8 179.2(3) . . . . ?
C20 N1 C2 C3 -0.7(5) . . . . ?
C20 N2 C7 C14 177.0(3) . . . . ?
C20 N2 C7 C6 -1.1(5) . . . . ?
C20 C21 C4 C3 -0.6(5) . . . . ?
C20 C21 C5 C6 -1.1(5) . . . . ?
C8 N3 C12 C11 0.6(5) . . . . ?
C8 N3 C12 C13 -178.3(3) . . . . ?
C8 C2 C3 C4 -178.2(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C3 C2 C8 N3 -179.8(3) . . . . ?
C3 C2 C8 C9 1.0(5) . . . . ?
C22 N5 C29 N7 -178.6(3) . . . . ?
C22 N5 C29 C25 0.4(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C30 C31 C32 -179.3(3) . . . . ?
C7 N2 C20 N1 179.4(3) . . . . ?
C7 N2 C20 C21 -1.2(5) . . . . ?
C7 C14 C15 C16 -177.9(4) . . . . ?
C21 C5 C6 C7 -1.0(5) . . . . ?
C23 C22 C30 N6 -178.2(3) . . . . ?
C23 C22 C30 C31 1.8(5) . . . . ?
C12 N3 C8 C2 -179.0(3) . . . . ?
C12 N3 C8 C9 0.2(5) . . . . ?
C12 C11 C10 C9 0.2(5) . . . . ?
C29 N7 C28 C27 0.5(5) . . . . ?
C29 N7 C28 C37 -177.4(3) . . . . ?
C29 N5 C22 C23 0.7(5) . . . . ?
C29 N5 C22 C30 -179.9(3) . . . . ?
C29 C25 C24 C23 0.8(5) . . . . ?
C29 C25 C26 C27 0.7(5) . . . . ?
C4 C21 C5 C6 179.0(3) . . . . ?
C28 N7 C29 N5 -179.8(3) . . . . ?
C28 N7 C29 C25 1.3(5) . . . . ?
C28 C27 C26 C25 0.9(5) . . . . ?
C28 C37 C36 C38 176.4(3) . . . . ?
C34 N6 C30 C22 179.5(3) . . . . ?
C34 N6 C30 C31 -0.5(5) . . . . ?
C34 C33 C32 C31 -0.7(6) . . . . ?
C30 N6 C34 C33 -0.4(5) . . . . ?
C30 N6 C34 C35 178.4(3) . . . . ?
C30 C22 C23 C24 179.7(3) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C14 N4 C18 C17 -0.1(6) . . . . ?
C14 N4 C18 C19 179.9(4) . . . . ?
C14 C7 C6 C5 -175.9(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C5 C21 C4 C3 179.3(3) . . . . ?
C24 C25 C26 C27 -178.9(3) . . . . ?
C13 C12 C11 C10 178.1(3) . . . . ?
C27 C28 C37 N8 -11.9(5) . . . . ?
C27 C28 C37 C36 169.8(4) . . . . ?
C37 N8 C40 C39 1.0(6) . . . . ?
C37 N8 C40 C41 179.3(4) . . . . ?
C37 C28 C27 C26 176.2(3) . . . . ?
C37 C36 C38 C39 0.5(6) . . . . ?
C6 C7 C14 N4 11.6(5) . . . . ?
C6 C7 C14 C15 -170.4(3) . . . . ?
C26 C25 C24 C23 -179.5(4) . . . . ?
C35 C34 C33 C32 -177.7(4) . . . . ?
C36 C38 C39 C40 1.3(6) . . . . ?
C40 N8 C37 C28 -177.2(3) . . . . ?
C40 N8 C37 C36 1.0(6) . . . . ?
C18 N4 C14 C7 177.9(3) . . . . ?
C18 N4 C14 C15 0.0(5) . . . . ?
C18 C17 C16 C15 -0.3(7) . . . . ?
C41 C40 C39 C38 179.6(4) . . . . ?
C19 C18 C17 C16 -179.7(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5223 -11.2230 -3.6291 -0.8281 -0.3428 -0.4435
-6.3969 0.5683 1.6232 0.5250 0.2205 -0.8220
-0.6497 11.1993 3.6505 0.8361 0.3462 0.4255
1.4102 0.2347 -16.2891 0.0785 -0.9867 0.1425
5.4966 5.9231 0.8152 -0.0028 0.0090 1.0000
0.0102 -1.5052 16.4841 -0.2851 0.9585 -0.0091
-5.4980 -5.8305 -1.5481 0.0175 -0.0513 -0.9985
0.1515 1.6781 -16.4533 0.2848 -0.9578 0.0385
