#------------------------------------------------------------------------------
#$Date: 2020-10-14 00:24:20 +0300 (Wed, 14 Oct 2020) $
#$Revision: 258342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518133.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_4518133
loop_
_publ_author_name
'Hubbell, Aran K.'
'Lamb, Jessica R.'
'Klimovica, Kristine'
'Mulzer, Michael'
'Shaffer, Timothy D.'
'MacMillan, Samantha N.'
'Coates, Geoffrey W.'
_publ_section_title
;
 Catalyst-Controlled Regioselective Carbonylation of Isobutylene Oxide to
 Pivalolactone
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              12537
_journal_page_last               12543
_journal_paper_doi               10.1021/acscatal.0c03492
_journal_year                    2020
_chemical_formula_moiety
'C54 H34 Al Cl N2 O2, 2(C H Cl3), C0.59 H0.59 Cl1.59, C0.41 H0.41 Cl1.41'
_chemical_formula_sum            'C57 H37 Al Cl10 N2 O2'
_chemical_formula_weight         1163.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-19
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.23600(10)
_cell_length_b                   21.43260(10)
_cell_length_c                   20.17230(10)
_cell_measurement_reflns_used    35118
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6170
_cell_measurement_theta_min      3.0370
_cell_volume                     5136.56(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    1.00    --   48.05 -47.00  56.00   50
  2  ω     31.00  94.00   0.50    1.00    --   48.05-125.00  90.00  126
  3  ω     39.00  66.00   0.50    1.00    --   48.05-125.00  60.00   54
  4  ω     88.00 119.00   0.50    3.00    --  107.75 -47.00  56.00   62
  5  ω    101.00 160.00   0.50    3.00    --  107.75  30.00   0.00  118
  6  ω     93.00 123.00   0.50    3.00    --  107.75  77.00-120.00   60
  7  ω    148.00 174.00   0.50    3.00    --  107.75  47.00-154.00   52
  8  ω    144.00 177.00   0.50    3.00    --  107.75  77.00-120.00   66
  9  ω    112.00 177.00   0.50    3.00    --  107.75  45.00-180.00  130
 10  ω     99.00 147.00   0.50    3.00    --  107.75  30.00-150.00   96
 11  ω     86.00 163.00   0.50    3.00    --  107.75   0.00-180.00  154
 12  ω     89.00 116.00   0.50    3.00    --  107.75 -30.00-150.00   54
 13  ω     60.00  85.00   0.50    3.00    --  107.75 -30.00-150.00   50
 14  ω     77.00 118.00   0.50    3.00    --  107.75 -45.00 -60.00   82
 15  ω     57.00  85.00   0.50    3.00    --  107.75 -47.00  56.00   56
 16  ω     37.00 118.00   0.50    3.00    --  107.75 -61.00  60.00  162
 17  ω     47.00 120.00   0.50    3.00    --  107.75-125.00  30.00  146
 18  ω     37.00 103.00   0.50    3.00    --  107.75 -94.00 -60.00  132
 19  ω     38.00  79.00   0.50    3.00    --  107.75   0.00-180.00   82
 20  ω     34.00 111.00   0.50    3.00    --  107.75 -15.00-150.00  154
 21  ω     49.00  85.00   0.50    1.00    --   48.05  47.00-154.00   72
 22  ω     38.00 103.00   0.50    3.00    --  107.75 -94.00-120.00  130
 23  ω    -50.00  24.00   0.50    1.00    --  -48.05  47.00-154.00  148
 24  ω   -105.00 -71.00   0.50    1.00    --  -48.05-125.00-150.00   68
 25  ω   -106.00 -70.00   0.50    1.00    --  -48.05-125.00-120.00   72
 26  ω   -120.00 -48.00   0.50    1.00    --  -48.05 -47.00  56.00  144
 27  ω   -140.00-115.00   0.50    3.00    --  -86.25 -47.00  56.00   50
 28  ω    -56.00 -31.00   0.50    3.00    --  -86.25  47.00-154.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1158247000
_diffrn_orient_matrix_UB_12      -0.0273519000
_diffrn_orient_matrix_UB_13      0.0350856000
_diffrn_orient_matrix_UB_21      -0.0071449000
_diffrn_orient_matrix_UB_22      0.0313248000
_diffrn_orient_matrix_UB_23      0.0675960000
_diffrn_orient_matrix_UB_31      -0.0578164000
_diffrn_orient_matrix_UB_32      -0.0586246000
_diffrn_orient_matrix_UB_33      0.0197184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.056
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.507
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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            'metallic yellow'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0352
_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)+(0.0503P)²+4.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9278
_reflns_number_total             9742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03492_si_001.cif
_cod_data_source_block           rkk1_abs
_cod_database_code               4518133
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C57H37AlCl10N2O2
_chemical_oxdiff_usercomment     'Crystallized from chloroform'
_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 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl10)=Sof(Cl9B)=Sof(Cl11)=Sof(C57B)=Sof(H57B)=1-FVAR(1)
 Sof(Cl8A)=Sof(Cl9A)=Sof(C57A)=Sof(H57A)=Sof(Cl8B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C55(H55), C56(H56), C57A(H57A), C57B(H57B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54)
;
_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 1.882
_oxdiff_exptl_absorpt_empirical_full_min 0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.99998(3) 0.73794(2) 0.87143(2) 0.01929(9) Uani 1 1 d . . . . .
Al Al 0.82880(4) 0.74394(2) 0.80068(2) 0.01340(10) Uani 1 1 d . . . . .
O1 O 0.79394(10) 0.81105(5) 0.84716(6) 0.0163(2) Uani 1 1 d . . . . .
O2 O 0.80943(10) 0.78179(5) 0.72146(6) 0.0168(2) Uani 1 1 d . . . . .
N1 N 0.69630(11) 0.69980(6) 0.81398(7) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.87338(11) 0.66497(6) 0.75788(7) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.97627(16) 0.89874(8) 0.87069(9) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.997212 0.861577 0.896247 0.027 Uiso 1 1 calc R . . . .
C2 C 1.03420(17) 0.91652(9) 0.82233(10) 0.0271(4) Uani 1 1 d . . . . .
H2 H 1.094253 0.891456 0.815004 0.033 Uiso 1 1 calc R . . . .
C3 C 1.00471(17) 0.97076(10) 0.78467(10) 0.0296(4) Uani 1 1 d . . . . .
H3 H 1.043961 0.982621 0.751317 0.036 Uiso 1 1 calc R . . . .
C4 C 0.91795(18) 1.00744(9) 0.79594(10) 0.0294(4) Uani 1 1 d . . . . .
H4 H 0.897660 1.044689 0.770440 0.035 Uiso 1 1 calc R . . . .
C5 C 0.86020(16) 0.98973(9) 0.84477(10) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.801313 1.015388 0.852713 0.030 Uiso 1 1 calc R . . . .
C6 C 0.88795(15) 0.93474(8) 0.88211(9) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.83153(15) 0.92089(8) 0.93855(9) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.84594(16) 0.96715(9) 0.98803(10) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.889666 1.002793 0.983373 0.030 Uiso 1 1 calc R . . . .
C9 C 0.79852(17) 0.96330(9) 1.04452(10) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.810768 0.995597 1.077732 0.032 Uiso 1 1 calc R . . . .
C10 C 0.73458(16) 0.91272(9) 1.05139(9) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.701164 0.910317 1.089253 0.029 Uiso 1 1 calc R . . . .
C11 C 0.71730(14) 0.86390(8) 1.00310(8) 0.0191(3) Uani 1 1 d . . . . .
C12 C 0.64965(15) 0.81224(9) 1.01336(9) 0.0225(4) Uani 1 1 d . . . . .
H12 H 0.618607 0.811371 1.052247 0.027 Uiso 1 1 calc R . . . .
C13 C 0.62939(16) 0.76465(9) 0.96837(9) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.581792 0.731335 0.974844 0.027 Uiso 1 1 calc R . . . .
C14 C 0.67891(14) 0.76393(8) 0.91109(9) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.74873(14) 0.81332(8) 0.89939(8) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.76696(14) 0.86658(8) 0.94564(8) 0.0170(3) Uani 1 1 d . . . . .
C17 C 0.64952(14) 0.71397(8) 0.86412(9) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.589428 0.687942 0.869571 0.021 Uiso 1 1 calc R . . . .
C18 C 0.63555(14) 0.65532(8) 0.76501(8) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.53059(15) 0.67462(8) 0.72407(10) 0.0221(4) Uani 1 1 d . . . . .
H19 H 0.501522 0.714530 0.731128 0.027 Uiso 1 1 calc R . . . .
C20 C 0.47044(15) 0.63620(9) 0.67425(10) 0.0252(4) Uani 1 1 d . . . . .
H20 H 0.399155 0.649296 0.647733 0.030 Uiso 1 1 calc R . . . .
C21 C 0.51345(15) 0.57720(8) 0.66193(9) 0.0202(3) Uani 1 1 d . . . . .
C22 C 0.45558(16) 0.53815(9) 0.60767(9) 0.0255(4) Uani 1 1 d . . . . .
H22 H 0.384896 0.551062 0.580191 0.031 Uiso 1 1 calc R . . . .
C23 C 0.50006(17) 0.48265(9) 0.59465(9) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.460396 0.457099 0.558308 0.031 Uiso 1 1 calc R . . . .
C24 C 0.60507(16) 0.46293(8) 0.63502(9) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.636357 0.424468 0.625118 0.028 Uiso 1 1 calc R . . . .
C25 C 0.66245(15) 0.49885(8) 0.68852(8) 0.0184(3) Uani 1 1 d . . . . .
H25 H 0.732260 0.484531 0.715853 0.022 Uiso 1 1 calc R . . . .
C26 C 0.61860(14) 0.55711(8) 0.70342(8) 0.0166(3) Uani 1 1 d . . . . .
C27 C 0.67886(14) 0.59708(8) 0.75707(8) 0.0151(3) Uani 1 1 d . . . . .
C28 C 0.78861(14) 0.57696(7) 0.80127(8) 0.0151(3) Uani 1 1 d . . . . .
C29 C 0.79711(15) 0.52481(7) 0.84681(8) 0.0165(3) Uani 1 1 d . . . . .
C30 C 0.70119(16) 0.49234(8) 0.85658(9) 0.0201(3) Uani 1 1 d . . . . .
H30 H 0.628436 0.503479 0.830478 0.024 Uiso 1 1 calc R . . . .
C31 C 0.71279(18) 0.44478(8) 0.90362(9) 0.0256(4) Uani 1 1 d . . . . .
H31 H 0.647827 0.424043 0.910578 0.031 Uiso 1 1 calc R . . . .
C32 C 0.82003(19) 0.42670(8) 0.94142(9) 0.0282(4) Uani 1 1 d . . . . .
H32 H 0.827094 0.393604 0.973501 0.034 Uiso 1 1 calc R . . . .
C33 C 0.91403(17) 0.45632(8) 0.93237(9) 0.0256(4) Uani 1 1 d . . . . .
H33 H 0.986071 0.443193 0.957755 0.031 Uiso 1 1 calc R . . . .
C34 C 0.90566(15) 0.50648(8) 0.88556(8) 0.0196(3) Uani 1 1 d . . . . .
C35 C 1.00212(15) 0.53954(8) 0.87788(9) 0.0216(4) Uani 1 1 d . . . . .
H35 H 1.074626 0.526399 0.902517 0.026 Uiso 1 1 calc R . . . .
C36 C 0.99237(15) 0.59009(8) 0.83553(9) 0.0194(3) Uani 1 1 d . . . . .
H36 H 1.057531 0.612412 0.831488 0.023 Uiso 1 1 calc R . . . .
C37 C 0.88491(14) 0.60888(7) 0.79787(8) 0.0154(3) Uani 1 1 d . . . . .
C38 C 0.90746(13) 0.66431(8) 0.70171(8) 0.0159(3) Uani 1 1 d . . . . .
H38 H 0.941369 0.627073 0.690708 0.019 Uiso 1 1 calc R . . . .
C39 C 0.89776(14) 0.71550(8) 0.65508(8) 0.0163(3) Uani 1 1 d . . . . .
C40 C 0.94213(14) 0.70839(8) 0.59611(9) 0.0195(3) Uani 1 1 d . . . . .
H40 H 0.979973 0.670923 0.589919 0.023 Uiso 1 1 calc R . . . .
C41 C 0.93088(15) 0.75448(9) 0.54885(9) 0.0209(4) Uani 1 1 d . . . . .
H41 H 0.966227 0.750623 0.511940 0.025 Uiso 1 1 calc R . . . .
C42 C 0.86621(14) 0.80864(8) 0.55444(8) 0.0185(3) Uani 1 1 d . . . . .
C43 C 0.84916(16) 0.85522(9) 0.50323(9) 0.0233(4) Uani 1 1 d . . . . .
H43 H 0.885095 0.851640 0.466548 0.028 Uiso 1 1 calc R . . . .
C44 C 0.78142(17) 0.90526(9) 0.50621(9) 0.0266(4) Uani 1 1 d . . . . .
H44 H 0.772601 0.937031 0.472510 0.032 Uiso 1 1 calc R . . . .
C45 C 0.72464(16) 0.90996(9) 0.55894(10) 0.0250(4) Uani 1 1 d . . . . .
H45 H 0.675991 0.944417 0.559416 0.030 Uiso 1 1 calc R . . . .
C46 C 0.73785(15) 0.86580(8) 0.60998(9) 0.0193(3) Uani 1 1 d . . . . .
C47 C 0.81443(14) 0.81552(8) 0.61020(8) 0.0164(3) Uani 1 1 d . . . . .
C48 C 0.84043(14) 0.77026(8) 0.66449(8) 0.0153(3) Uani 1 1 d . . . . .
C49 C 0.66026(15) 0.86875(8) 0.65698(9) 0.0193(3) Uani 1 1 d . . . . .
C50 C 0.67977(19) 0.90849(10) 0.71291(11) 0.0334(5) Uani 1 1 d . . . . .
H50 H 0.745899 0.933394 0.723409 0.040 Uiso 1 1 calc R . . . .
C51 C 0.6029(2) 0.91203(11) 0.75367(12) 0.0388(5) Uani 1 1 d . . . . .
H51 H 0.616978 0.939359 0.791847 0.047 Uiso 1 1 calc R . . . .
C52 C 0.50641(17) 0.87618(9) 0.73912(11) 0.0295(4) Uani 1 1 d . . . . .
H52 H 0.454319 0.878664 0.767193 0.035 Uiso 1 1 calc R . . . .
C53 C 0.48619(17) 0.83675(9) 0.68356(11) 0.0280(4) Uani 1 1 d . . . . .
H53 H 0.419831 0.812032 0.673198 0.034 Uiso 1 1 calc R . . . .
C54 C 0.56277(16) 0.83303(9) 0.64254(10) 0.0247(4) Uani 1 1 d . . . . .
H54 H 0.548143 0.805775 0.604293 0.030 Uiso 1 1 calc R . . . .
Cl2 Cl 0.17812(4) 0.63372(2) 0.52957(3) 0.03938(13) Uani 1 1 d . . . . .
Cl3 Cl 0.37509(4) 0.68013(3) 0.48883(3) 0.03963(14) Uani 1 1 d . . . . .
Cl4 Cl 0.23803(5) 0.76311(2) 0.54716(3) 0.04106(13) Uani 1 1 d . . . . .
C55 C 0.23753(16) 0.69765(9) 0.49524(10) 0.0271(4) Uani 1 1 d . . . . .
H55 H 0.190169 0.706908 0.448582 0.033 Uiso 1 1 calc R . . . .
Cl5 Cl 0.84930(5) 0.32927(2) 0.81130(3) 0.03663(12) Uani 1 1 d . . . . .
Cl6 Cl 0.71832(5) 0.29132(3) 0.67864(3) 0.04219(14) Uani 1 1 d . . . . .
Cl7 Cl 0.79621(4) 0.19825(2) 0.78272(3) 0.03646(12) Uani 1 1 d . . . . .
C56 C 0.82734(17) 0.27027(10) 0.74910(10) 0.0281(4) Uani 1 1 d . . . . .
H56 H 0.898058 0.265228 0.733019 0.034 Uiso 1 1 calc R . . . .
Cl8A Cl 0.60969(9) 0.41734(5) 0.19683(5) 0.0424(3) Uani 0.589(2) 1 d . . P A 1
Cl9A Cl 0.52157(10) 0.45130(10) 0.05659(7) 0.0794(6) Uani 0.589(2) 1 d . . P A
1
Cl10 Cl 0.7070(5) 0.3708(3) 0.0890(3) 0.102(2) Uani 0.411(2) 1 d . . P A 1
C57A C 0.6428(3) 0.4311(2) 0.1184(2) 0.0398(9) Uani 0.589(2) 1 d . . P A 1
H57A H 0.695185 0.467549 0.124414 0.048 Uiso 0.589(2) 1 calc R . P A 1
Cl8B Cl 0.7259(2) 0.36065(13) 0.09447(14) 0.0497(5) Uani 0.589(2) 1 d . . P A 2
Cl9B Cl 0.50364(12) 0.39992(9) 0.05870(9) 0.0552(5) Uani 0.411(2) 1 d . . P A 2
Cl11 Cl 0.6545(2) 0.44823(10) 0.17872(10) 0.0678(7) Uani 0.411(2) 1 d . . P A 2
C57B C 0.6223(4) 0.3835(3) 0.1260(3) 0.0344(12) Uani 0.411(2) 1 d . . P A 2
H57B H 0.602174 0.348389 0.153557 0.041 Uiso 0.411(2) 1 calc R . P A 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'
Al Al 0.2130 0.2455 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 12 -1 0.0340
-3 -12 -3 0.0437
-5 -10 5 0.0571
-7 3 0 0.0249
3 1 -13 0.1618
-3 -12 0 0.0521
-1 -10 -8 0.0881
6 -9 -1 0.0340
8 -4 -4 0.0472
7 -6 2 0.0343
8 0 -1 0.0207
7 4 4 0.0532
2 -8 9 0.1037
4 10 5 0.0727
-1 12 7 0.0966
-5 3 11 0.1364
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 Al Cl1 90.90(4) . . ?
O1 Al N1 90.43(6) . . ?
O1 Al N2 174.37(6) . . ?
O2 Al Cl1 120.57(5) . . ?
O2 Al O1 96.10(6) . . ?
O2 Al N1 114.42(6) . . ?
O2 Al N2 89.41(6) . . ?
N1 Al Cl1 124.49(5) . . ?
N1 Al N2 88.34(6) . . ?
N2 Al Cl1 85.28(4) . . ?
C15 O1 Al 129.97(11) . . ?
C48 O2 Al 134.64(11) . . ?
C17 N1 Al 121.62(12) . . ?
C17 N1 C18 115.61(14) . . ?
C18 N1 Al 122.34(11) . . ?
C37 N2 Al 117.31(10) . . ?
C38 N2 Al 123.70(11) . . ?
C38 N2 C37 118.20(14) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.73(18) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.30(18) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.68(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.99(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.77(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.50(17) . . ?
C1 C6 C7 122.29(16) . . ?
C5 C6 C7 118.76(16) . . ?
C8 C7 C6 113.78(16) . . ?
C8 C7 C16 119.13(16) . . ?
C16 C7 C6 127.09(15) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.50(18) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.32(17) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.96(17) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.14(16) . . ?
C10 C11 C16 120.42(17) . . ?
C12 C11 C16 121.43(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.60(16) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.51(17) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 121.14(16) . . ?
C15 C14 C17 121.35(15) . . ?
C17 C14 C13 117.39(16) . . ?
O1 C15 C14 119.81(15) . . ?
O1 C15 C16 121.15(15) . . ?
C14 C15 C16 119.03(15) . . ?
C7 C16 C15 125.17(15) . . ?
C11 C16 C7 117.64(15) . . ?
C11 C16 C15 117.18(15) . . ?
N1 C17 C14 127.04(16) . . ?
N1 C17 H17 116.5 . . ?
C14 C17 H17 116.5 . . ?
C19 C18 N1 116.98(15) . . ?
C27 C18 N1 121.83(15) . . ?
C27 C18 C19 121.17(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.44(16) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.62(17) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 121.53(17) . . ?
C20 C21 C26 119.28(16) . . ?
C26 C21 C22 119.16(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.94(18) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.12(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.60(17) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.75(17) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 119.40(15) . . ?
C25 C26 C21 118.42(15) . . ?
C25 C26 C27 122.13(16) . . ?
C18 C27 C26 118.97(15) . . ?
C18 C27 C28 120.62(15) . . ?
C26 C27 C28 120.36(14) . . ?
C29 C28 C27 121.78(15) . . ?
C37 C28 C27 119.11(14) . . ?
C37 C28 C29 119.11(15) . . ?
C30 C29 C28 122.39(16) . . ?
C30 C29 C34 118.81(15) . . ?
C34 C29 C28 118.76(16) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.45(17) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.48(18) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.45(17) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.87(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 118.91(17) . . ?
C35 C34 C29 119.57(15) . . ?
C35 C34 C33 121.50(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.95(16) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.57(16) . . ?
C37 C36 H36 120.2 . . ?
C28 C37 N2 118.24(14) . . ?
C28 C37 C36 121.96(15) . . ?
C36 C37 N2 119.69(15) . . ?
N2 C38 H38 117.6 . . ?
N2 C38 C39 124.89(15) . . ?
C39 C38 H38 117.6 . . ?
C40 C39 C38 118.49(15) . . ?
C48 C39 C38 121.17(15) . . ?
C48 C39 C40 120.23(15) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.82(16) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.18(15) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C47 120.48(15) . . ?
C43 C42 C41 120.30(16) . . ?
C43 C42 C47 119.17(16) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.45(17) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.30(17) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.63(18) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C47 118.68(16) . . ?
C45 C46 C49 117.75(16) . . ?
C47 C46 C49 123.09(15) . . ?
C42 C47 C46 119.43(15) . . ?
C42 C47 C48 118.13(15) . . ?
C46 C47 C48 122.43(15) . . ?
O2 C48 C39 122.19(15) . . ?
O2 C48 C47 118.67(15) . . ?
C39 C48 C47 119.14(15) . . ?
C50 C49 C46 121.98(17) . . ?
C50 C49 C54 118.75(17) . . ?
C54 C49 C46 119.19(16) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(2) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.49(18) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.20(19) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.67(18) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
Cl2 C55 H55 108.8 . . ?
Cl3 C55 Cl2 110.71(11) . . ?
Cl3 C55 H55 108.8 . . ?
Cl4 C55 Cl2 109.25(11) . . ?
Cl4 C55 Cl3 110.40(11) . . ?
Cl4 C55 H55 108.8 . . ?
Cl5 C56 Cl6 110.45(11) . . ?
Cl5 C56 Cl7 111.45(11) . . ?
Cl5 C56 H56 108.3 . . ?
Cl6 C56 Cl7 110.07(12) . . ?
Cl6 C56 H56 108.3 . . ?
Cl7 C56 H56 108.3 . . ?
Cl8A C57A H57A 107.6 . . ?
Cl9A C57A Cl8A 110.2(2) . . ?
Cl9A C57A H57A 107.6 . . ?
Cl10 C57A Cl8A 114.6(3) . . ?
Cl10 C57A Cl9A 109.0(3) . . ?
Cl10 C57A H57A 107.6 . . ?
Cl8B C57B Cl9B 109.5(3) . . ?
Cl8B C57B Cl11 113.4(3) . . ?
Cl8B C57B H57B 108.1 . . ?
Cl9B C57B H57B 108.1 . . ?
Cl11 C57B Cl9B 109.6(3) . . ?
Cl11 C57B H57B 108.1 . . ?
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
Cl1 Al 2.2385(6) . ?
Al O1 1.8225(12) . ?
Al O2 1.7569(12) . ?
Al N1 1.9503(15) . ?
Al N2 2.0329(14) . ?
O1 C15 1.303(2) . ?
O2 C48 1.317(2) . ?
N1 C17 1.312(2) . ?
N1 C18 1.444(2) . ?
N2 C37 1.436(2) . ?
N2 C38 1.298(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.496(2) . ?
C7 C8 1.388(2) . ?
C7 C16 1.433(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(2) . ?
C11 C12 1.427(3) . ?
C11 C16 1.433(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(2) . ?
C14 C15 1.415(2) . ?
C14 C17 1.418(2) . ?
C15 C16 1.457(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(2) . ?
C18 C27 1.380(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(3) . ?
C21 C22 1.425(3) . ?
C21 C26 1.423(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(2) . ?
C26 C27 1.438(2) . ?
C27 C28 1.487(2) . ?
C28 C29 1.435(2) . ?
C28 C37 1.378(2) . ?
C29 C30 1.418(2) . ?
C29 C34 1.426(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.418(2) . ?
C34 C35 1.417(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.411(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.431(2) . ?
C39 C40 1.429(2) . ?
C39 C48 1.403(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.424(3) . ?
C42 C43 1.416(2) . ?
C42 C47 1.424(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(2) . ?
C46 C47 1.427(2) . ?
C46 C49 1.495(2) . ?
C47 C48 1.441(2) . ?
C49 C50 1.388(3) . ?
C49 C54 1.388(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(3) . ?
C54 H54 0.9500 . ?
Cl2 C55 1.768(2) . ?
Cl3 C55 1.759(2) . ?
Cl4 C55 1.750(2) . ?
C55 H55 1.0000 . ?
Cl5 C56 1.756(2) . ?
Cl6 C56 1.760(2) . ?
Cl7 C56 1.764(2) . ?
C56 H56 1.0000 . ?
Cl8A C57A 1.749(4) . ?
Cl9A C57A 1.749(4) . ?
Cl10 C57A 1.691(8) . ?
C57A H57A 1.0000 . ?
Cl8B C57B 1.623(6) . ?
Cl9B C57B 1.770(5) . ?
Cl11 C57B 1.736(6) . ?
C57B H57B 1.0000 . ?
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
Cl1 Al O1 C15 -89.25(14) . . . . ?
Cl1 Al O2 C48 67.68(16) . . . . ?
Al O1 C15 C14 -25.7(2) . . . . ?
Al O1 C15 C16 155.43(12) . . . . ?
Al O2 C48 C39 4.2(2) . . . . ?
Al O2 C48 C47 -175.79(12) . . . . ?
Al N1 C17 C14 5.4(2) . . . . ?
Al N1 C18 C19 -105.74(16) . . . . ?
Al N1 C18 C27 72.64(18) . . . . ?
Al N2 C37 C28 79.36(16) . . . . ?
Al N2 C37 C36 -96.85(15) . . . . ?
Al N2 C38 C39 -13.0(2) . . . . ?
O1 Al O2 C48 162.35(15) . . . . ?
O1 C15 C16 C7 1.5(3) . . . . ?
O1 C15 C16 C11 -177.73(14) . . . . ?
O2 Al O1 C15 149.87(14) . . . . ?
N1 Al O1 C15 35.25(14) . . . . ?
N1 Al O2 C48 -104.39(15) . . . . ?
N1 C18 C19 C20 176.89(16) . . . . ?
N1 C18 C27 C26 -174.67(14) . . . . ?
N1 C18 C27 C28 2.7(2) . . . . ?
N2 Al O2 C48 -16.48(16) . . . . ?
N2 C38 C39 C40 178.26(16) . . . . ?
N2 C38 C39 C48 -5.4(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C7 C8 115.23(19) . . . . ?
C1 C6 C7 C16 -64.8(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C2 C1 C6 C7 -173.44(17) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C7 174.07(17) . . . . ?
C5 C6 C7 C8 -57.0(2) . . . . ?
C5 C6 C7 C16 122.98(19) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 179.18(17) . . . . ?
C6 C7 C16 C11 -178.11(16) . . . . ?
C6 C7 C16 C15 2.6(3) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C7 C16 C11 1.9(2) . . . . ?
C8 C7 C16 C15 -177.35(16) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 179.89(17) . . . . ?
C9 C10 C11 C16 0.0(3) . . . . ?
C10 C11 C12 C13 179.25(17) . . . . ?
C10 C11 C16 C7 -1.5(2) . . . . ?
C10 C11 C16 C15 177.77(15) . . . . ?
C11 C12 C13 C14 2.5(3) . . . . ?
C12 C11 C16 C7 178.61(16) . . . . ?
C12 C11 C16 C15 -2.1(2) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C17 -177.00(17) . . . . ?
C13 C14 C15 O1 179.14(15) . . . . ?
C13 C14 C15 C16 -2.0(2) . . . . ?
C13 C14 C17 N1 -169.93(16) . . . . ?
C14 C15 C16 C7 -177.32(16) . . . . ?
C14 C15 C16 C11 3.4(2) . . . . ?
C15 C14 C17 N1 14.1(3) . . . . ?
C16 C7 C8 C9 -0.8(3) . . . . ?
C16 C11 C12 C13 -0.9(3) . . . . ?
C17 N1 C18 C19 66.8(2) . . . . ?
C17 N1 C18 C27 -114.81(18) . . . . ?
C17 C14 C15 O1 -5.0(2) . . . . ?
C17 C14 C15 C16 173.82(15) . . . . ?
C18 N1 C17 C14 -167.21(16) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C18 C27 C28 C29 117.08(18) . . . . ?
C18 C27 C28 C37 -63.6(2) . . . . ?
C19 C18 C27 C26 3.6(2) . . . . ?
C19 C18 C27 C28 -179.01(15) . . . . ?
C19 C20 C21 C22 -176.08(18) . . . . ?
C19 C20 C21 C26 2.1(3) . . . . ?
C20 C21 C22 C23 177.33(18) . . . . ?
C20 C21 C26 C25 -177.55(16) . . . . ?
C20 C21 C26 C27 0.1(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C21 C26 C27 C18 -2.9(2) . . . . ?
C21 C26 C27 C28 179.72(15) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C22 C21 C26 C27 178.32(15) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C21 0.4(2) . . . . ?
C24 C25 C26 C27 -177.16(16) . . . . ?
C25 C26 C27 C18 174.65(15) . . . . ?
C25 C26 C27 C28 -2.7(2) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C26 C27 C28 C29 -65.6(2) . . . . ?
C26 C27 C28 C37 113.70(17) . . . . ?
C27 C18 C19 C20 -1.5(3) . . . . ?
C27 C28 C29 C30 -5.1(2) . . . . ?
C27 C28 C29 C34 177.35(14) . . . . ?
C27 C28 C37 N2 7.5(2) . . . . ?
C27 C28 C37 C36 -176.38(15) . . . . ?
C28 C29 C30 C31 -176.34(16) . . . . ?
C28 C29 C34 C33 177.84(15) . . . . ?
C28 C29 C34 C35 -0.5(2) . . . . ?
C29 C28 C37 N2 -173.16(14) . . . . ?
C29 C28 C37 C36 3.0(2) . . . . ?
C29 C30 C31 C32 -1.6(3) . . . . ?
C29 C34 C35 C36 2.2(3) . . . . ?
C30 C29 C34 C33 0.2(2) . . . . ?
C30 C29 C34 C35 -178.21(15) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C29 -1.3(3) . . . . ?
C32 C33 C34 C35 177.07(17) . . . . ?
C33 C34 C35 C36 -176.15(16) . . . . ?
C34 C29 C30 C31 1.2(2) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C36 C37 N2 174.71(15) . . . . ?
C35 C36 C37 C28 -1.4(2) . . . . ?
C37 N2 C38 C39 177.46(15) . . . . ?
C37 C28 C29 C30 175.62(15) . . . . ?
C37 C28 C29 C34 -2.0(2) . . . . ?
C38 N2 C37 C28 -110.46(17) . . . . ?
C38 N2 C37 C36 73.3(2) . . . . ?
C38 C39 C40 C41 177.18(16) . . . . ?
C38 C39 C48 O2 11.6(2) . . . . ?
C38 C39 C48 C47 -168.45(15) . . . . ?
C39 C40 C41 C42 -5.3(3) . . . . ?
C40 C39 C48 O2 -172.15(15) . . . . ?
C40 C39 C48 C47 7.8(2) . . . . ?
C40 C41 C42 C43 -176.51(16) . . . . ?
C40 C41 C42 C47 1.1(3) . . . . ?
C41 C42 C43 C44 175.85(17) . . . . ?
C41 C42 C47 C46 -171.56(15) . . . . ?
C41 C42 C47 C48 7.4(2) . . . . ?
C42 C43 C44 C45 -2.2(3) . . . . ?
C42 C47 C48 O2 168.28(15) . . . . ?
C42 C47 C48 C39 -11.7(2) . . . . ?
C43 C42 C47 C46 6.1(2) . . . . ?
C43 C42 C47 C48 -174.97(15) . . . . ?
C43 C44 C45 C46 2.0(3) . . . . ?
C44 C45 C46 C47 2.4(3) . . . . ?
C44 C45 C46 C49 -170.01(17) . . . . ?
C45 C46 C47 C42 -6.3(2) . . . . ?
C45 C46 C47 C48 174.77(16) . . . . ?
C45 C46 C49 C50 -82.8(2) . . . . ?
C45 C46 C49 C54 94.0(2) . . . . ?
C46 C47 C48 O2 -12.8(2) . . . . ?
C46 C47 C48 C39 167.20(16) . . . . ?
C46 C49 C50 C51 177.0(2) . . . . ?
C46 C49 C54 C53 -177.14(17) . . . . ?
C47 C42 C43 C44 -1.8(3) . . . . ?
C47 C46 C49 C50 105.2(2) . . . . ?
C47 C46 C49 C54 -78.1(2) . . . . ?
C48 C39 C40 C41 0.8(3) . . . . ?
C49 C46 C47 C42 165.60(16) . . . . ?
C49 C46 C47 C48 -13.3(3) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C50 C49 C54 C53 -0.3(3) . . . . ?
C50 C51 C52 C53 -0.2(3) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C54 C49 C50 C51 0.3(3) . . . . ?
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
3.7937 12.2170 -1.0713 0.0677 0.2832 -0.9567
-3.0195 -11.9290 -3.2199 -0.1364 -0.5698 0.8104
-5.1221 -10.2795 4.5225 -0.1534 0.0203 0.9880
-7.4851 2.9898 -0.3107 -0.9596 0.1261 0.2514
3.0007 1.0020 -13.0008 -0.1360 -0.8689 -0.4886
-3.0007 -11.9991 -0.0036 -0.0195 -0.3547 0.8769
-1.0003 -9.9981 -8.0036 -0.1232 -0.8471 0.4861
6.0000 -8.9968 -1.0043 0.9058 -0.3926 0.1607
8.0004 -3.9967 -4.0031 0.8955 -0.4530 -0.3072
7.0001 -5.9972 1.9967 1.0449 -0.1029 -0.0138
8.0005 0.0025 -1.0016 0.8915 -0.1248 -0.4825
7.0005 4.0011 4.0002 0.8417 0.3457 -0.5604
1.9994 -7.9991 8.9973 0.7661 0.3433 0.5308
4.0006 9.9992 5.0029 0.3654 0.6228 -0.7188
-0.9997 11.9973 7.0047 -0.1982 0.8564 -0.5074
-5.0005 2.9970 11.0025 -0.2751 0.8733 0.3304
