#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:50:26 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171240 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037007.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_7037007
loop_
_publ_author_name
'Sevastianova, Tatiana N.'
'Bodensteiner, Michael'
'Maulieva, Albina F.'
'Davydova, Elena I.'
'Virovets, Alexander V.'
'Peresypkina, Eugenia V.'
'Balázs, Gábor'
'Graßl, Christian'
'Seidl, Michael'
'Scheer, Manfred'
'Frenking, Gernot'
'Berezovskaya, Ekaterina A.'
'Kazakov, Igor V.'
'Khoroshilova, Olesya V.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Versatile structures of group 13 metal halide complexes with 4,4'-bipy:
 from 1D coordination polymers to 2D and 3D metal-organic frameworks.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20648
_journal_page_last               20658
_journal_paper_doi               10.1039/c5dt03192c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 Al Br2 N4, Al Br4'
_chemical_formula_sum            'C20 H16 Al2 Br6 N4'
_chemical_formula_weight         845.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.15 svn.r3215 for OlexSys, GUI svn.r5093)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1528(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.20393(12)
_cell_length_b                   22.3430(2)
_cell_length_c                   18.06090(16)
_cell_measurement_reflns_used    22685
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.6680
_cell_measurement_theta_min      3.8640
_cell_volume                     5328.22(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  1  ω     -1.00  88.00   1.00    2.00    --   41.44-125.00   0.00   89
  2  ω     13.00  41.00   1.00    2.00    --   41.44-125.00 -30.00   28
  3  ω     15.00 112.00   1.00    2.00    --   41.44  38.00-120.00   97
  4  ω    -28.00  67.00   1.00    2.00    --   41.44 -38.00  60.00   95
  5  ω   -121.00 -96.00   1.00    5.00    --  -83.00 125.00-180.00   25
  6  ω     83.00 109.00   1.00    5.00    --   93.50 -93.00  57.00   26
  7  ω     22.00  48.00   1.00    5.00    --   93.50 -93.00  57.00   26
  8  ω     86.00 130.00   1.00    5.00    --   93.50 -92.00 -37.00   44
  9  ω     89.00 125.00   1.00    5.00    --   93.50 -66.00 113.00   36
 10  ω     76.00 102.00   1.00    5.00    --   93.50 -91.00  18.00   26
 11  ω     20.00  48.00   1.00    5.00    --   93.50 -60.00 -97.00   28
 12  ω     63.00  89.00   1.00    5.00    --   93.50 -60.00 -97.00   26
 13  ω     34.00  59.00   1.00    5.00    --   93.50 -57.00 -26.00   25
 14  ω     60.00  96.00   1.00    5.00    --   93.50 -57.00 -26.00   36
 15  ω     44.00 131.00   1.00    5.00    --   93.50 -92.00-156.00   87
 16  ω     24.00  49.00   1.00    5.00    --   93.50 -77.00  30.00   25
 17  ω     73.00 162.00   1.00    5.00    --   93.50  77.00  90.00   89
 18  ω     29.00  55.00   1.00    5.00    --   93.50 -91.00  18.00   26
 19  ω    109.00 135.00   1.00    5.00    --   93.50 125.00  90.00   26
 20  ω     32.00  58.00   1.00    5.00    --   93.50 -45.00  30.00   26
 21  ω    138.00 164.00   1.00    5.00    --   93.50 125.00 -90.00   26
 22  ω     19.00  46.00   1.00    5.00    --   93.50 -45.00-180.00   27
 23  ω     43.00 103.00   1.00    5.00    --   93.50  15.00 150.00   60
 24  ω     88.00 113.00   1.00    5.00    --   93.50 -77.00 -90.00   25
 25  ω     26.00  52.00   1.00    5.00    --   93.50 -15.00-150.00   26
 26  ω     88.00 154.00   1.00    5.00    --   93.50 -15.00-150.00   66
 27  ω     19.00  76.00   1.00    5.00    --   93.50 -45.00 120.00   57
 28  ω     16.00  78.00   1.00    5.00    --   93.50 -77.00-120.00   62
 29  ω    101.00 126.00   1.00    5.00    --   93.50 -77.00-120.00   25
 30  ω     69.00 116.00   1.00    5.00    --   93.50 -90.00  94.00   47
 31  ω     69.00  98.00   1.00    5.00    --   93.50  77.00-180.00   29
 32  ω    115.00 159.00   1.00    5.00    --   93.50  77.00 -60.00   44
 33  ω     75.00 123.00   1.00    5.00    --   93.50 -64.00   7.00   48
 34  ω     64.00  90.00   1.00    5.00    --   93.50  77.00 -60.00   26
 35  ω    143.00 169.00   1.00    5.00    --   93.50  77.00-180.00   26
 36  ω    124.00 159.00   1.00    5.00    --   93.50 125.00-120.00   35
 37  ω     51.00  76.00   1.00    5.00    --   93.50 -45.00 -90.00   25
 38  ω     69.00  94.00   1.00    5.00    --   93.50 -77.00  30.00   25
 39  ω     21.00  46.00   1.00    5.00    --   93.50 -64.00   7.00   25
 40  ω     34.00  60.00   1.00    5.00    --   93.50  15.00 -60.00   26
 41  ω    102.00 127.00   1.00    5.00    --   93.50  15.00 -60.00   25
 42  ω    146.00 171.00   1.00    5.00    --   93.50  15.00 -60.00   25
 43  ω     75.00 100.00   1.00    5.00    --   93.50 -87.00-153.00   25
 44  ω    135.00 176.00   1.00    5.00    --   93.50  15.00-150.00   41
 45  ω     66.00 109.00   1.00    5.00    --   93.50 -15.00   0.00   43
 46  ω     91.00 116.00   1.00    5.00    --   93.50 125.00   0.00   25
 47  ω    107.00 154.00   1.00    5.00    --   93.50 125.00  60.00   47
 48  ω     11.00  37.00   1.00    5.00    --   93.50 -92.00-156.00   26
 49  ω     77.00 102.00   1.00    5.00    --   93.50 -91.00 -93.00   25
 50  ω     61.00  87.00   1.00    5.00    --   93.50 -77.00 120.00   26
 51  ω     18.00  47.00   1.00    5.00    --   93.50 -91.00 -93.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0517709000
_diffrn_orient_matrix_UB_12      0.0612352000
_diffrn_orient_matrix_UB_13      -0.0096996000
_diffrn_orient_matrix_UB_21      0.0828944000
_diffrn_orient_matrix_UB_22      0.0293814000
_diffrn_orient_matrix_UB_23      0.0478780000
_diffrn_orient_matrix_UB_31      0.0635249000
_diffrn_orient_matrix_UB_32      0.0116235000
_diffrn_orient_matrix_UB_33      -0.0698622000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.662
_diffrn_reflns_theta_max         66.662
_diffrn_reflns_theta_min         3.146
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.672
_exptl_absorpt_correction_T_max  0.428
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.37b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.631
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+10.1722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4631
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03192c2.cif
_cod_data_source_block           AlBr3bipy
_cod_depositor_comments
'Adding full bibliography for 7037006--7037016.cif.'
_cod_original_cell_volume        5328.24(9)
_cod_database_code               7037007
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id AlBr3bipy
_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 17.583
_oxdiff_exptl_absorpt_empirical_full_min 0.520
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Br01 Br 0.10237(2) 0.69960(2) 0.08369(2) 0.01370(8) Uani 1 1 d . . .
Br02 Br 0.90397(2) 0.70515(2) 0.42312(2) 0.01357(8) Uani 1 1 d . . .
Br03 Br 0.28413(2) 0.42669(2) 0.75613(2) 0.02322(9) Uani 1 1 d . . .
Br04 Br 0.47091(2) 0.50132(2) 0.62830(2) 0.02853(9) Uani 1 1 d . . .
Br05 Br 0.27599(3) 0.59256(2) 0.72753(2) 0.02979(10) Uani 1 1 d . . .
Br06 Br 0.49190(3) 0.51969(2) 0.83488(2) 0.04213(11) Uani 1 1 d . . .
Al00 Al 0.7500 0.70225(4) 0.5000 0.0099(2) Uani 1 2 d S T P
Al1 Al 0.2500 0.70255(4) 0.0000 0.0099(2) Uani 1 2 d S T P
Al2 Al 0.38249(6) 0.51085(4) 0.73695(5) 0.02231(18) Uani 1 1 d . . .
N00A N 0.2500 0.79428(13) 0.0000 0.0122(6) Uani 1 2 d S T P
N00B N 0.7500 0.79488(13) 0.5000 0.0129(6) Uani 1 2 d S T P
N00C N 0.2500 0.61086(14) 0.0000 0.0123(6) Uani 1 2 d S T P
N00D N 0.66197(16) 0.70161(9) 0.40582(12) 0.0123(4) Uani 1 1 d . . .
N00E N 0.34452(16) 0.70419(9) 0.09051(12) 0.0124(4) Uani 1 1 d . . .
N00F N 0.7500 0.61047(14) 0.5000 0.0118(6) Uani 1 2 d S T P
C00G C 0.7500 0.98617(17) 0.5000 0.0144(7) Uani 1 2 d S T P
C00H C 0.7500 0.48567(17) 0.5000 0.0149(7) Uani 1 2 d S T P
C00I C 0.52116(19) 0.66170(12) 0.33820(14) 0.0149(5) Uani 1 1 d . . .
H00I H 0.4687 0.6327 0.3348 0.018 Uiso 1 1 calc R . .
C00J C 0.7162(2) 0.51746(12) 0.56096(14) 0.0156(5) Uani 1 1 d . . .
H00J H 0.6920 0.4969 0.6034 0.019 Uiso 1 1 calc R . .
C00K C 0.71790(19) 0.57905(12) 0.55946(14) 0.0136(5) Uani 1 1 d . . .
H00K H 0.6956 0.6003 0.6019 0.016 Uiso 1 1 calc R . .
C00L C 0.3906(2) 0.74504(12) 0.20853(14) 0.0162(5) Uani 1 1 d . . .
H00L H 0.3793 0.7742 0.2459 0.019 Uiso 1 1 calc R . .
C00M C 0.7500 0.91967(17) 0.5000 0.0153(7) Uani 1 2 d S T P
C00N C 0.83734(19) 0.32542(12) 0.50090(14) 0.0152(5) Uani 1 1 d . . .
H00N H 0.8995 0.3040 0.5016 0.018 Uiso 1 1 calc R . .
C00O C 0.5347(2) 0.70315(12) 0.28218(15) 0.0139(5) Uani 1 1 d . . .
C00P C 0.4681(2) 0.70341(12) 0.21598(15) 0.0145(5) Uani 1 1 d . . .
C00Q C 0.48276(19) 0.66222(12) 0.15946(15) 0.0154(5) Uani 1 1 d . . .
H00Q H 0.5341 0.6326 0.1635 0.018 Uiso 1 1 calc R . .
C00R C 0.7477(2) 1.01819(12) 0.43386(15) 0.0172(5) Uani 1 1 d . . .
H00R H 0.7433 0.9978 0.3878 0.021 Uiso 1 1 calc R . .
C00S C 0.7500 0.41916(17) 0.5000 0.0152(7) Uani 1 2 d S T P
C00T C 0.6142(2) 0.74365(13) 0.28880(15) 0.0174(5) Uani 1 1 d . . .
H00T H 0.6255 0.7729 0.2515 0.021 Uiso 1 1 calc R . .
C00U C 0.66531(19) 0.82610(12) 0.48449(14) 0.0155(5) Uani 1 1 d . . .
H00U H 0.6045 0.8047 0.4750 0.019 Uiso 1 1 calc R . .
C00V C 0.58445(19) 0.66285(12) 0.39907(14) 0.0136(5) Uani 1 1 d . . .
H00V H 0.5728 0.6351 0.4379 0.016 Uiso 1 1 calc R . .
C00W C 0.42184(19) 0.66488(12) 0.09746(14) 0.0148(5) Uani 1 1 d . . .
H00W H 0.4347 0.6379 0.0579 0.018 Uiso 1 1 calc R . .
C00X C 0.7518(2) 1.07971(12) 0.43612(14) 0.0155(5) Uani 1 1 d . . .
H00X H 0.7561 1.1011 0.3908 0.019 Uiso 1 1 calc R . .
C00Y C 0.8404(2) 0.38731(12) 0.50082(15) 0.0175(5) Uani 1 1 d . . .
H00Y H 0.9035 0.4078 0.5013 0.021 Uiso 1 1 calc R . .
C00Z C 0.67633(19) 0.74082(12) 0.35027(14) 0.0153(5) Uani 1 1 d . . .
H00Z H 0.7318 0.7678 0.3535 0.018 Uiso 1 1 calc R . .
C010 C 0.33046(19) 0.74337(12) 0.14610(14) 0.0151(5) Uani 1 1 d . . .
H010 H 0.2764 0.7713 0.1421 0.018 Uiso 1 1 calc R . .
C011 C 0.6630(2) 0.88781(12) 0.48181(15) 0.0171(5) Uani 1 1 d . . .
H011 H 0.6028 0.9082 0.4677 0.020 Uiso 1 1 calc R . .
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
8 -1 3 0.1991
-8 1 -3 0.2171
-7 0 7 0.0405
-7 0 6 0.0345
2 9 9 0.2811
0 -14 -4 0.1704
0 14 2 0.1885
4 9 -7 0.1863
5 0 -10 0.1525
6 11 -1 0.2046
-7 -3 6 0.0514
7 0 -7 0.0570
-6 1 8 0.0664
-1 -9 9 0.2564
3 -12 -5 0.1769
1 14 3 0.2049
-7 -1 -7 0.2686
7 0 -6 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
Br02 Al00 Br02 177.00(5) . 2_656
N00B Al00 Br02 88.50(2) . 2_656
N00B Al00 Br02 88.50(2) . .
N00D Al00 Br02 89.97(6) 2_656 2_656
N00D Al00 Br02 89.97(6) . .
N00D Al00 Br02 90.05(6) . 2_656
N00D Al00 Br02 90.05(6) 2_656 .
N00D Al00 N00B 90.40(6) 2_656 .
N00D Al00 N00B 90.40(6) . .
N00D Al00 N00D 179.20(13) 2_656 .
N00F Al00 Br02 91.50(2) . .
N00F Al00 Br02 91.50(2) . 2_656
N00F Al00 N00B 180.0 . .
N00F Al00 N00D 89.60(6) . 2_656
N00F Al00 N00D 89.60(6) . .
Br01 Al1 Br01 176.95(5) 2 .
N00A Al1 Br01 91.53(2) . 2
N00A Al1 Br01 91.53(2) . .
N00A Al1 N00E 88.98(6) . .
N00A Al1 N00E 88.98(6) . 2
N00C Al1 Br01 88.47(2) . 2
N00C Al1 Br01 88.47(2) . .
N00C Al1 N00A 180.0 . .
N00C Al1 N00E 91.02(6) . 2
N00C Al1 N00E 91.02(6) . .
N00E Al1 Br01 90.49(6) . 2
N00E Al1 Br01 89.56(6) . .
N00E Al1 Br01 89.56(6) 2 2
N00E Al1 Br01 90.49(6) 2 .
N00E Al1 N00E 177.95(13) 2 .
Br04 Al2 Br03 109.86(4) . .
Br04 Al2 Br05 108.73(4) . .
Br05 Al2 Br03 108.16(4) . .
Br06 Al2 Br03 107.94(4) . .
Br06 Al2 Br04 110.31(4) . .
Br06 Al2 Br05 111.80(4) . .
C00N N00A Al1 121.10(16) 4 .
C00N N00A Al1 121.10(16) 3_454 .
C00N N00A C00N 117.8(3) 3_454 4
C00U N00B Al00 121.19(16) . .
C00U N00B Al00 121.19(16) 2_656 .
C00U N00B C00U 117.6(3) 2_656 .
C00X N00C Al1 121.09(16) 4_545 .
C00X N00C Al1 121.09(16) 3_444 .
C00X N00C C00X 117.8(3) 3_444 4_545
C00V N00D Al00 120.47(17) . .
C00Z N00D Al00 122.10(18) . .
C00Z N00D C00V 117.4(2) . .
C00W N00E Al1 121.28(17) . .
C010 N00E Al1 121.38(18) . .
C010 N00E C00W 117.3(2) . .
C00K N00F Al00 121.28(16) . .
C00K N00F Al00 121.28(16) 2_656 .
C00K N00F C00K 117.4(3) . 2_656
C00R C00G C00M 120.91(17) . .
C00R C00G C00M 120.91(17) 2_656 .
C00R C00G C00R 118.2(3) 2_656 .
C00J C00H C00J 118.3(4) 2_656 .
C00J C00H C00S 120.84(18) 2_656 .
C00J C00H C00S 120.84(18) . .
C00O C00I H00I 120.3 . .
C00V C00I H00I 120.3 . .
C00V C00I C00O 119.4(2) . .
C00H C00J H00J 120.3 . .
C00K C00J C00H 119.4(2) . .
C00K C00J H00J 120.3 . .
N00F C00K C00J 122.7(2) . .
N00F C00K H00K 118.7 . .
C00J C00K H00K 118.7 . .
C00P C00L H00L 120.5 . .
C010 C00L H00L 120.5 . .
C010 C00L C00P 118.9(2) . .
C011 C00M C00G 120.80(17) 2_656 .
C011 C00M C00G 120.80(17) . .
C011 C00M C011 118.4(3) . 2_656
N00A C00N H00N 118.6 3_545 .
N00A C00N C00Y 122.8(2) 3_545 .
C00Y C00N H00N 118.6 . .
C00I C00O C00P 121.0(2) . .
C00I C00O C00T 118.2(2) . .
C00T C00O C00P 120.9(2) . .
C00L C00P C00O 121.1(2) . .
C00L C00P C00Q 118.5(2) . .
C00Q C00P C00O 120.4(2) . .
C00P C00Q H00Q 120.4 . .
C00W C00Q C00P 119.1(2) . .
C00W C00Q H00Q 120.4 . .
C00G C00R H00R 120.4 . .
C00X C00R C00G 119.1(2) . .
C00X C00R H00R 120.4 . .
C00Y C00S C00H 120.80(17) . .
C00Y C00S C00H 120.80(17) 2_656 .
C00Y C00S C00Y 118.4(3) 2_656 .
C00O C00T H00T 120.5 . .
C00Z C00T C00O 119.1(2) . .
C00Z C00T H00T 120.5 . .
N00B C00U H00U 118.6 . .
N00B C00U C011 122.9(2) . .
C011 C00U H00U 118.6 . .
N00D C00V C00I 122.9(2) . .
N00D C00V H00V 118.6 . .
C00I C00V H00V 118.6 . .
N00E C00W C00Q 122.8(2) . .
N00E C00W H00W 118.6 . .
C00Q C00W H00W 118.6 . .
N00C C00X C00R 122.7(2) 3 .
N00C C00X H00X 118.6 3 .
C00R C00X H00X 118.6 . .
C00N C00Y C00S 119.1(3) . .
C00N C00Y H00Y 120.4 . .
C00S C00Y H00Y 120.4 . .
N00D C00Z C00T 123.0(2) . .
N00D C00Z H00Z 118.5 . .
C00T C00Z H00Z 118.5 . .
N00E C010 C00L 123.2(2) . .
N00E C010 H010 118.4 . .
C00L C010 H010 118.4 . .
C00M C011 H011 120.5 . .
C00U C011 C00M 119.0(3) . .
C00U C011 H011 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br01 Al1 2.4708(2) .
Br02 Al00 2.4658(2) .
Br03 Al2 2.3120(9) .
Br04 Al2 2.2960(9) .
Br05 Al2 2.3104(9) .
Br06 Al2 2.2893(10) .
Al00 Br02 2.4658(2) 2_656
Al00 N00B 2.070(3) .
Al00 N00D 2.058(2) 2_656
Al00 N00D 2.058(2) .
Al00 N00F 2.051(3) .
Al1 Br01 2.4707(2) 2
Al1 N00A 2.050(3) .
Al1 N00C 2.049(3) .
Al1 N00E 2.054(2) .
Al1 N00E 2.054(2) 2
N00A C00N 1.347(3) 3_454
N00A C00N 1.347(3) 4
N00B C00U 1.347(3) 2_656
N00B C00U 1.347(3) .
N00C C00X 1.348(3) 4_545
N00C C00X 1.348(3) 3_444
N00D C00V 1.346(3) .
N00D C00Z 1.346(3) .
N00E C00W 1.352(3) .
N00E C010 1.345(3) .
N00F C00K 1.352(3) 2_656
N00F C00K 1.352(3) .
C00G C00M 1.486(5) .
C00G C00R 1.393(3) 2_656
C00G C00R 1.393(3) .
C00H C00J 1.385(3) .
C00H C00J 1.385(3) 2_656
C00H C00S 1.486(5) .
C00I H00I 0.9500 .
C00I C00O 1.384(4) .
C00I C00V 1.379(4) .
C00J H00J 0.9500 .
C00J C00K 1.377(4) .
C00K H00K 0.9500 .
C00L H00L 0.9500 .
C00L C00P 1.389(4) .
C00L C010 1.378(4) .
C00M C011 1.390(3) 2_656
C00M C011 1.390(3) .
C00N N00A 1.347(3) 3_545
C00N H00N 0.9500 .
C00N C00Y 1.383(4) .
C00O C00P 1.483(4) .
C00O C00T 1.390(4) .
C00P C00Q 1.388(4) .
C00Q H00Q 0.9500 .
C00Q C00W 1.378(4) .
C00R H00R 0.9500 .
C00R C00X 1.376(4) .
C00S C00Y 1.390(3) 2_656
C00S C00Y 1.390(3) .
C00T H00T 0.9500 .
C00T C00Z 1.380(4) .
C00U H00U 0.9500 .
C00U C011 1.380(4) .
C00V H00V 0.9500 .
C00W H00W 0.9500 .
C00X N00C 1.348(3) 3
C00X H00X 0.9500 .
C00Y H00Y 0.9500 .
C00Z H00Z 0.9500 .
C010 H010 0.9500 .
C011 H011 0.9500 .
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
7.9999 -0.9998 3.0000 -0.5045 0.7774 0.2870
-7.9999 0.9998 -3.0000 0.5045 -0.7774 -0.2870
-7.0001 0.0001 7.0000 0.2945 -0.2451 -0.9337
-7.0001 0.0000 6.0000 0.3042 -0.2930 -0.8639
1.9999 9.0003 9.0000 0.3603 0.8611 -0.3971
-0.0001 -14.0001 -4.0000 -0.8185 -0.6029 0.1167
0.0001 14.0000 2.0000 0.8379 0.5071 0.0230
4.0002 8.9999 -7.0000 0.4119 0.2609 0.8478
5.0002 -0.0002 -10.0000 -0.1619 -0.0643 1.0163
6.0001 11.0001 -1.0000 0.3727 0.7727 0.5789
-7.0001 -3.0000 6.0000 0.1205 -0.3811 -0.8987
7.0001 -0.0001 -7.0000 -0.2945 0.2451 0.9337
-6.0001 1.0001 8.0000 0.2943 -0.0850 -0.9284
-1.0003 -8.9998 9.0000 -0.5866 0.0836 -0.7969
2.9999 -12.0001 -5.0000 -0.8416 -0.3433 0.4004
1.0001 14.0001 3.0000 0.7764 0.6379 0.0167
-6.9998 -1.0003 -7.0000 0.3690 -0.9448 0.0327
7.0001 -0.0000 -6.0000 -0.3042 0.2930 0.8639
