#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:05:03 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060675.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_7060675
loop_
_publ_author_name
'Chisholm, Desmond T.'
'Hayes, Paul G.'
_publ_section_title
;
 Synthesis and characterization of group 13 dichloride (M = Ga, In),
 dimethyl (M = Al) and cationic methyl aluminum complexes supported by
 monoanionic NNN-pincer ligands
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15043
_journal_page_last               15052
_journal_paper_doi               10.1039/D1NJ01064F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C36 H58 Al N3 P2'
_chemical_formula_sum            'C36 H58 Al N3 P2'
_chemical_formula_weight         621.77
_chemical_name_systematic        'LAlMe2 (Pipp)'
_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             2021-03-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2460(2)
_cell_length_b                   24.0391(2)
_cell_length_c                   20.6349(3)
_cell_measurement_reflns_used    31769
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.5890
_cell_measurement_theta_min      3.4740
_cell_volume                     7419.15(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200/300K'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  25.00   0.50    1.56    --  -38.50  57.00-120.00  150
  2  ω    -42.00  28.00   0.50    1.56    --  -38.50  37.00 120.00  140
  3  ω    -21.00  55.00   0.50    1.56    --   49.06 -19.00 -30.00  152
  4  ω    -18.00  53.00   0.50    1.56    --   49.06 -37.00 -60.00  142
  5  ω     44.00 114.00   0.50    6.25    --  111.00 -37.00 -60.00  140
  6  ω    100.00 178.00   0.50    6.25    --  111.00 111.00 -60.00  156
  7  ω     41.00 116.00   0.50    6.25    --  111.00-111.00 -60.00  150
  8  ω     41.00 116.00   0.50    6.25    --  111.00-111.00 -30.00  150
  9  ω    107.00 178.00   0.50    6.25    --  111.00  25.00-120.00  142
 10  ω    105.00 175.00   0.50    6.25    --  111.00  50.00-150.00  140
 11  ω     47.00 117.00   0.50    6.25    --  111.00 -50.00 -60.00  140
 12  ω     52.00  97.00   0.50    6.25    --  111.00 -50.00 150.00   90
 13  ω     70.00  96.00   0.50    6.25    --  111.00 -50.00-150.00   52
 14  ω    101.00 167.00   0.50    6.25    --  111.00  12.00 -30.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at zero, Pilatus 200/300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0771254000
_diffrn_orient_matrix_UB_12      -0.0101177000
_diffrn_orient_matrix_UB_13      -0.0717778000
_diffrn_orient_matrix_UB_21      0.0183097000
_diffrn_orient_matrix_UB_22      -0.0630239000
_diffrn_orient_matrix_UB_23      0.0081304000
_diffrn_orient_matrix_UB_31      -0.0657527000
_diffrn_orient_matrix_UB_32      -0.0057413000
_diffrn_orient_matrix_UB_33      0.0368596000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45166
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.936
_diffrn_reflns_theta_min         3.480
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_preparation       'Crystal with paratone oil'
_exptl_crystal_recrystallization_method
'crystal grown by slow evaporation from a solution of toluene:heptane (1:2)'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0391
_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)+(0.0546P)²+6.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13705
_reflns_number_total             15306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01064f2.cif
_cod_data_source_block           ph17042
_cod_depositor_comments
'Adding full bibliography for 7060669--7060676.cif.'
_cod_database_code               7060675
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C44 H70 Al N3 P2'
_chemical_oxdiff_usercomment     'Medium clear crystal'
_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   0.916
_shelx_estimated_absorpt_t_min   0.830
_reflns_odcompleteness_completeness 95.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C013(H013), C014(H014), C01A(H01X), C01B(H01B), C01E(H01E),
 C01G(H01G), C01J(H01), C01L(H2), C01Q(H01Q), C01U(H7), C01Z(H01Z)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C015(H015), C017(H017), C01F(H01F), C01H(H01Y),
 C01K(H1), C01O(H4)
2.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C016(H01R,H01S,H01T), C019(H01U,H01V,H01W), C1(H1A,H1B,
 H1C), C01I(H01A,H01C,H01D), C01M(H3,H,HA), C01N(H01H,H01I,H01J), C2(H2A,H2B,
 H2C), C01R(H5,HB,HC), C01S(H01K,H01L,H01M), C01T(H6,HD,HE), C01V(H01N,H01O,
 H01P), C01W(H8,HF,HG), C01X(H9,HH,HI), C01Y(H10,HJ,HK), C020(H02A,H02B,H02C),
 C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02V,H02W,H02X), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02Y,HL,HM), C027(H02P,H02Q,H02R),
 C028(H02Z,HN,HO), C029(H02,HP,HQ), C02A(H02S,H02T,H02U), C02B(H11,HR,HS),
 C02C(H12,HT,HU)
;
_olex2_exptl_crystal_mounting_method 'Mounted on a MiTeGen spoon at 100 K'
_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.867
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
P2 P 0.22228(3) 0.44812(2) 0.61127(2) 0.01511(10) Uani 1 1 d . . . . .
P002 P 0.68835(3) 0.78859(2) 0.60422(2) 0.01664(10) Uani 1 1 d . . . . .
P003 P 0.70859(3) 0.62257(2) 0.77640(2) 0.01631(10) Uani 1 1 d . . . . .
P1 P 0.20083(3) 0.62956(2) 0.74777(3) 0.01866(11) Uani 1 1 d . . . . .
Al05 Al 0.81715(3) 0.69132(2) 0.69909(3) 0.01822(12) Uani 1 1 d . . . . .
Al1 Al 0.32973(3) 0.55833(2) 0.69049(3) 0.01899(12) Uani 1 1 d . . . . .
N007 N 0.79685(10) 0.62090(6) 0.75936(8) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.20942(10) 0.53826(6) 0.67963(8) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.31915(10) 0.47651(6) 0.64020(8) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.29103(10) 0.63394(7) 0.73399(8) 0.0191(3) Uani 1 1 d . . . . .
N00B N 0.78939(10) 0.76673(7) 0.63459(8) 0.0193(3) Uani 1 1 d . . . . .
N00C N 0.69738(10) 0.70781(6) 0.69259(8) 0.0166(3) Uani 1 1 d . . . . .
C00D C 0.16420(12) 0.44707(8) 0.51559(9) 0.0193(4) Uani 1 1 d . . . . .
H00D H 0.201495 0.426580 0.496147 0.023 Uiso 1 1 calc R U . . .
C00E C 0.38782(11) 0.45347(7) 0.62064(10) 0.0177(3) Uani 1 1 d . . . . .
C00F C 0.08148(12) 0.48927(7) 0.65413(10) 0.0180(3) Uani 1 1 d . . . . .
H00F H 0.038411 0.461561 0.637079 0.022 Uiso 1 1 calc R U . . .
C00G C 0.55933(12) 0.74563(8) 0.65929(10) 0.0210(4) Uani 1 1 d . . . . .
H00G H 0.510023 0.768395 0.637048 0.025 Uiso 1 1 calc R U . . .
C00H C 0.16376(11) 0.49167(7) 0.64751(9) 0.0163(3) Uani 1 1 d . . . . .
C00I C 0.07680(12) 0.53695(8) 0.69161(10) 0.0190(4) Uani 1 1 d . . . . .
H00I H 0.029849 0.547260 0.704180 0.023 Uiso 1 1 calc R U . . .
C00J C 0.64122(12) 0.74784(7) 0.65209(9) 0.0179(3) Uani 1 1 d . . . . .
C00K C 0.85189(12) 0.79135(8) 0.60963(10) 0.0197(4) Uani 1 1 d . . . . .
C00L C 0.86604(12) 0.53358(8) 0.74407(10) 0.0203(4) Uani 1 1 d . . . . .
H00L H 0.830501 0.534556 0.696184 0.024 Uiso 1 1 calc R U . . .
C00M C 0.56601(12) 0.70239(8) 0.70657(10) 0.0205(4) Uani 1 1 d . . . . .
H00M H 0.522060 0.690792 0.721939 0.025 Uiso 1 1 calc R U . . .
C00N C 0.65142(12) 0.68023(7) 0.72600(9) 0.0169(3) Uani 1 1 d . . . . .
C00O C 0.92463(13) 0.48953(8) 0.77126(11) 0.0218(4) Uani 1 1 d . . . . .
H00O H 0.927384 0.461548 0.741048 0.026 Uiso 1 1 calc R U . . .
C00P C 0.15647(12) 0.56587(7) 0.70632(10) 0.0184(3) Uani 1 1 d . . . . .
C00Q C 0.45834(12) 0.44160(8) 0.53711(10) 0.0203(4) Uani 1 1 d . . . . .
H00Q H 0.457622 0.448543 0.492550 0.024 Uiso 1 1 calc R U . . .
C00R C 0.34754(12) 0.68138(8) 0.76001(10) 0.0195(4) Uani 1 1 d . . . . .
C00S C 0.85954(12) 0.57681(8) 0.78783(10) 0.0196(4) Uani 1 1 d . . . . .
C00T C 0.45681(12) 0.42141(8) 0.66845(10) 0.0200(4) Uani 1 1 d . . . . .
H00T H 0.457256 0.414257 0.712883 0.024 Uiso 1 1 calc R U . . .
C00U C 0.97972(12) 0.48601(8) 0.84288(10) 0.0214(4) Uani 1 1 d . . . . .
C00V C 0.39014(12) 0.46305(8) 0.55486(10) 0.0199(4) Uani 1 1 d . . . . .
H00V H 0.345207 0.484220 0.522011 0.024 Uiso 1 1 calc R U . . .
C00W C 0.25744(14) 0.37675(8) 0.72266(10) 0.0250(4) Uani 1 1 d . . . . .
H00A H 0.320998 0.380324 0.737236 0.038 Uiso 1 1 calc R U . . .
H00B H 0.243981 0.342083 0.739462 0.038 Uiso 1 1 calc R U . . .
H00C H 0.235284 0.406933 0.741727 0.038 Uiso 1 1 calc R U . . .
C00X C 0.52754(12) 0.41000(8) 0.58463(10) 0.0203(4) Uani 1 1 d . . . . .
C00Y C 0.97477(13) 0.52935(8) 0.88583(10) 0.0236(4) Uani 1 1 d . . . . .
H00Y H 1.010826 0.528503 0.933615 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.46129(13) 0.73170(8) 0.85559(11) 0.0238(4) Uani 1 1 d . . . . .
H00Z H 0.500772 0.732601 0.902534 0.029 Uiso 1 1 calc R U . . .
C010 C 0.91662(12) 0.57421(8) 0.85855(10) 0.0224(4) Uani 1 1 d . . . . .
H010 H 0.916084 0.603032 0.888447 0.027 Uiso 1 1 calc R U . . .
C011 C 0.52467(12) 0.40009(8) 0.65052(10) 0.0221(4) Uani 1 1 d . . . . .
H011 H 0.569354 0.378668 0.683209 0.027 Uiso 1 1 calc R U . . .
C012 C 0.85117(13) 0.77906(8) 0.54342(10) 0.0215(4) Uani 1 1 d . . . . .
H012 H 0.809437 0.753968 0.514407 0.026 Uiso 1 1 calc R U . . .
C013 C 0.63223(12) 0.56376(8) 0.74653(10) 0.0214(4) Uani 1 1 d . . . . .
H013 H 0.577564 0.573776 0.753159 0.026 Uiso 1 1 calc R U . . .
C014 C 0.62479(13) 0.77663(8) 0.51029(10) 0.0228(4) Uani 1 1 d . . . . .
H014 H 0.656321 0.795024 0.484297 0.027 Uiso 1 1 calc R U . . .
C015 C 0.34477(12) 0.72637(8) 0.71603(10) 0.0217(4) Uani 1 1 d . . . . .
H015 H 0.307262 0.724854 0.668596 0.026 Uiso 1 1 calc R U . . .
C016 C 0.91987(12) 0.72318(9) 0.77840(10) 0.0244(4) Uani 1 1 d . . . . .
H01R H 0.898841 0.750879 0.801781 0.037 Uiso 1 1 calc R U . . .
H01S H 0.960689 0.739916 0.760800 0.037 Uiso 1 1 calc R U . . .
H01T H 0.949905 0.694193 0.811089 0.037 Uiso 1 1 calc R U . . .
C017 C 0.39733(13) 0.77320(8) 0.74238(11) 0.0234(4) Uani 1 1 d . . . . .
H017 H 0.393003 0.802834 0.712244 0.028 Uiso 1 1 calc R U . . .
C018 C 0.45672(12) 0.77716(8) 0.81302(11) 0.0228(4) Uani 1 1 d . . . . .
C019 C 0.71982(14) 0.87337(8) 0.70040(10) 0.0242(4) Uani 1 1 d . . . . .
H01U H 0.705734 0.844886 0.727045 0.036 Uiso 1 1 calc R U . . .
H01V H 0.701071 0.908840 0.711139 0.036 Uiso 1 1 calc R U . . .
H01W H 0.783160 0.873908 0.712384 0.036 Uiso 1 1 calc R U . . .
C01A C 0.72934(12) 0.63404(8) 0.86940(10) 0.0217(4) Uani 1 1 d . . . . .
H01X H 0.768384 0.604084 0.896807 0.026 Uiso 1 1 calc R U . . .
C01B C 0.60402(13) 0.39057(8) 0.56533(11) 0.0233(4) Uani 1 1 d . . . . .
H01B H 0.583966 0.393028 0.514045 0.028 Uiso 1 1 calc R U . . .
C1 C 0.42600(13) 0.53426(9) 0.77982(10) 0.0245(4) Uani 1 1 d . . . . .
H1A H 0.453107 0.566340 0.807676 0.037 Uiso 1 1 calc R U . . .
H1B H 0.470355 0.513847 0.769667 0.037 Uiso 1 1 calc R U . . .
H1C H 0.401176 0.510920 0.805375 0.037 Uiso 1 1 calc R U . . .
C01D C 0.97643(13) 0.84117(9) 0.56165(10) 0.0241(4) Uani 1 1 d . . . . .
C01E C 0.21313(12) 0.37817(7) 0.64267(10) 0.0195(4) Uani 1 1 d . . . . .
H01E H 0.149359 0.370706 0.629660 0.023 Uiso 1 1 calc R U . . .
C01F C 0.40826(13) 0.68459(8) 0.82994(11) 0.0233(4) Uani 1 1 d . . . . .
H01F H 0.413465 0.654772 0.860011 0.028 Uiso 1 1 calc R U . . .
C01G C 0.51383(14) 0.82901(8) 0.83966(12) 0.0273(4) Uani 1 1 d . . . . .
H01G H 0.474195 0.861231 0.822837 0.033 Uiso 1 1 calc R U . . .
C01H C 0.97753(14) 0.85263(9) 0.62831(11) 0.0275(4) Uani 1 1 d . . . . .
H01Y H 1.019782 0.877357 0.657538 0.033 Uiso 1 1 calc R U . . .
C01I C 0.07311(13) 0.41796(9) 0.49124(10) 0.0244(4) Uani 1 1 d . . . . .
H01A H 0.081693 0.379295 0.503708 0.037 Uiso 1 1 calc R U . . .
H01C H 0.043010 0.421466 0.441102 0.037 Uiso 1 1 calc R U . . .
H01D H 0.037590 0.434901 0.513675 0.037 Uiso 1 1 calc R U . . .
C01J C 1.04141(14) 0.43586(9) 0.86989(11) 0.0262(4) Uani 1 1 d . . . . .
H01 H 1.005979 0.402803 0.848356 0.031 Uiso 1 1 calc R U . . .
C01K C 0.91217(13) 0.80387(9) 0.52011(10) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.909809 0.795219 0.475489 0.029 Uiso 1 1 calc R U . . .
C01L C 0.67114(13) 0.86136(8) 0.62165(10) 0.0216(4) Uani 1 1 d . . . . .
H2 H 0.607079 0.865951 0.610397 0.026 Uiso 1 1 calc R U . . .
C01M C 0.77942(14) 0.68909(9) 0.89330(11) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.830470 0.689716 0.880802 0.041 Uiso 1 1 calc R U . . .
H H 0.798813 0.692625 0.943416 0.041 Uiso 1 1 calc R U . . .
HA H 0.740376 0.719440 0.870664 0.041 Uiso 1 1 calc R U . . .
C01N C 0.15386(13) 0.50679(9) 0.48735(11) 0.0252(4) Uani 1 1 d . . . . .
H01H H 0.110914 0.526211 0.500295 0.038 Uiso 1 1 calc R U . . .
H01I H 0.133742 0.506004 0.437000 0.038 Uiso 1 1 calc R U . . .
H01J H 0.210447 0.525524 0.507092 0.038 Uiso 1 1 calc R U . . .
C01O C 0.91723(13) 0.82810(9) 0.65204(10) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.920380 0.836273 0.696997 0.030 Uiso 1 1 calc R U . . .
C2 C 0.35233(14) 0.60048(8) 0.61686(11) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.384282 0.577415 0.596581 0.039 Uiso 1 1 calc R U . . .
H2B H 0.387285 0.632909 0.637346 0.039 Uiso 1 1 calc R U . . .
H2C H 0.296386 0.611589 0.580876 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.21795(14) 0.62662(9) 0.84078(11) 0.0286(4) Uani 1 1 d . . . . .
H01Q H 0.247972 0.661002 0.863327 0.034 Uiso 1 1 calc R U . . .
C01R C 0.66948(14) 0.51103(8) 0.78966(13) 0.0300(5) Uani 1 1 d . . . . .
H5 H 0.722954 0.499776 0.783960 0.045 Uiso 1 1 calc R U . . .
HB H 0.625829 0.481840 0.773579 0.045 Uiso 1 1 calc R U . . .
HC H 0.682996 0.518417 0.838470 0.045 Uiso 1 1 calc R U . . .
C01S C 0.68512(13) 0.42863(9) 0.59778(12) 0.0279(4) Uani 1 1 d . . . . .
H01K H 0.667891 0.466344 0.583647 0.042 Uiso 1 1 calc R U . . .
H01L H 0.730878 0.417462 0.581926 0.042 Uiso 1 1 calc R U . . .
H01M H 0.707563 0.426008 0.648156 0.042 Uiso 1 1 calc R U . . .
C01T C 0.83688(15) 0.64375(9) 0.62807(11) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.782480 0.624614 0.600743 0.040 Uiso 1 1 calc R U . . .
HD H 0.882936 0.617081 0.651445 0.040 Uiso 1 1 calc R U . . .
HE H 0.854799 0.666501 0.597617 0.040 Uiso 1 1 calc R U . . .
C01U C 1.04415(15) 0.86684(10) 0.53619(11) 0.0306(5) Uani 1 1 d . . . . .
H7 H 1.026474 0.855780 0.486876 0.037 Uiso 1 1 calc R U . . .
C01V C 0.24891(15) 0.33290(8) 0.60820(11) 0.0278(4) Uani 1 1 d . . . . .
H01N H 0.222102 0.337022 0.557960 0.042 Uiso 1 1 calc R U . . .
H01O H 0.234395 0.296931 0.620993 0.042 Uiso 1 1 calc R U . . .
H01P H 0.312642 0.336405 0.624060 0.042 Uiso 1 1 calc R U . . .
C01W C 0.53006(14) 0.80059(9) 0.48454(11) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.499235 0.785030 0.511626 0.043 Uiso 1 1 calc R U . . .
HF H 0.498347 0.791493 0.435758 0.043 Uiso 1 1 calc R U . . .
HG H 0.533186 0.840287 0.490089 0.043 Uiso 1 1 calc R U . . .
C01X C 0.60642(14) 0.55477(9) 0.66762(11) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.579633 0.588074 0.642583 0.042 Uiso 1 1 calc R U . . .
HH H 0.564515 0.524637 0.651719 0.042 Uiso 1 1 calc R U . . .
HI H 0.658928 0.545972 0.659040 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.62220(14) 0.71402(9) 0.49514(11) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.682077 0.699659 0.512565 0.042 Uiso 1 1 calc R U . . .
HJ H 0.594165 0.707866 0.445293 0.042 Uiso 1 1 calc R U . . .
HK H 0.588746 0.695370 0.518088 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.11398(13) 0.68146(8) 0.70617(13) 0.0289(5) Uani 1 1 d . . . . .
H01Z H 0.059153 0.668212 0.710238 0.035 Uiso 1 1 calc R U . . .
C020 C 0.27928(16) 0.57772(11) 0.87658(12) 0.0349(5) Uani 1 1 d . . . . .
H02A H 0.249669 0.543393 0.857275 0.052 Uiso 1 1 calc R U . . .
H02B H 0.293040 0.578663 0.926241 0.052 Uiso 1 1 calc R U . . .
H02C H 0.333583 0.580466 0.868676 0.052 Uiso 1 1 calc R U . . .
C021 C 0.55791(17) 0.83338(10) 0.91937(13) 0.0395(6) Uani 1 1 d . . . . .
H02D H 0.513484 0.829106 0.938914 0.059 Uiso 1 1 calc R U . . .
H02E H 0.585970 0.869114 0.932229 0.059 Uiso 1 1 calc R U . . .
H02F H 0.602142 0.804681 0.937312 0.059 Uiso 1 1 calc R U . . .
C022 C 0.12925(16) 0.62232(12) 0.85130(14) 0.0396(6) Uani 1 1 d . . . . .
H02G H 0.094052 0.655057 0.832787 0.059 Uiso 1 1 calc R U . . .
H02H H 0.141666 0.619128 0.900609 0.059 Uiso 1 1 calc R U . . .
H02I H 0.096830 0.590112 0.827053 0.059 Uiso 1 1 calc R U . . .
C023 C 0.69603(16) 0.90309(9) 0.57612(11) 0.0302(4) Uani 1 1 d . . . . .
H02V H 0.759100 0.901072 0.587207 0.045 Uiso 1 1 calc R U . . .
H02W H 0.680787 0.940002 0.585336 0.045 Uiso 1 1 calc R U . . .
H02X H 0.663784 0.894333 0.527296 0.045 Uiso 1 1 calc R U . . .
C024 C 0.58490(15) 0.83340(9) 0.80840(13) 0.0322(5) Uani 1 1 d . . . . .
H02J H 0.624539 0.802074 0.823290 0.048 Uiso 1 1 calc R U . . .
H02K H 0.618371 0.867125 0.824349 0.048 Uiso 1 1 calc R U . . .
H02L H 0.556375 0.833746 0.757960 0.048 Uiso 1 1 calc R U . . .
C025 C 0.09510(15) 0.68567(10) 0.62778(13) 0.0370(5) Uani 1 1 d . . . . .
H02M H 0.044151 0.709199 0.605120 0.055 Uiso 1 1 calc R U . . .
H02N H 0.083084 0.649268 0.607054 0.055 Uiso 1 1 calc R U . . .
H02O H 0.146207 0.701182 0.621913 0.055 Uiso 1 1 calc R U . . .
C026 C 0.64377(14) 0.63276(11) 0.88363(12) 0.0335(5) Uani 1 1 d . . . . .
H02Y H 0.602233 0.659682 0.854302 0.050 Uiso 1 1 calc R U . . .
HL H 0.657778 0.641445 0.932199 0.050 Uiso 1 1 calc R U . . .
HM H 0.617577 0.596353 0.873333 0.050 Uiso 1 1 calc R U . . .
C027 C 0.63249(15) 0.33022(9) 0.58672(14) 0.0346(5) Uani 1 1 d . . . . .
H02P H 0.657491 0.327298 0.637120 0.052 Uiso 1 1 calc R U . . .
H02Q H 0.676462 0.319322 0.568814 0.052 Uiso 1 1 calc R U . . .
H02R H 0.581331 0.306278 0.567615 0.052 Uiso 1 1 calc R U . . .
C028 C 1.07584(17) 0.42782(10) 0.94926(12) 0.0370(5) Uani 1 1 d . . . . .
H02Z H 1.105386 0.392483 0.961600 0.055 Uiso 1 1 calc R U . . .
HN H 1.026541 0.428933 0.963873 0.055 Uiso 1 1 calc R U . . .
HO H 1.117290 0.456988 0.972353 0.055 Uiso 1 1 calc R U . . .
C029 C 1.11881(17) 0.43781(11) 0.84548(15) 0.0426(6) Uani 1 1 d . . . . .
H02 H 1.157812 0.468151 0.868239 0.064 Uiso 1 1 calc R U . . .
HP H 1.095731 0.443020 0.795400 0.064 Uiso 1 1 calc R U . . .
HQ H 1.151537 0.403500 0.857454 0.064 Uiso 1 1 calc R U . . .
C02A C 0.13694(16) 0.73830(9) 0.74314(17) 0.0422(6) Uani 1 1 d . . . . .
H02S H 0.191706 0.751860 0.741563 0.063 Uiso 1 1 calc R U . . .
H02T H 0.143849 0.734350 0.791291 0.063 Uiso 1 1 calc R U . . .
H02U H 0.089604 0.764151 0.719657 0.063 Uiso 1 1 calc R U . . .
C02B C 1.13680(17) 0.84349(17) 0.57607(15) 0.0585(9) Uani 1 1 d . . . . .
H11 H 1.155901 0.852457 0.625108 0.088 Uiso 1 1 calc R U . . .
HR H 1.177709 0.859379 0.557941 0.088 Uiso 1 1 calc R U . . .
HS H 1.135565 0.803814 0.570450 0.088 Uiso 1 1 calc R U . . .
C02C C 1.0421(3) 0.92981(14) 0.5375(2) 0.0784(12) Uani 1 1 d . . . . .
H12 H 0.981271 0.942409 0.516026 0.118 Uiso 1 1 calc R U . . .
HT H 1.075564 0.944375 0.511913 0.118 Uiso 1 1 calc R U . . .
HU H 1.068013 0.942558 0.585337 0.118 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 P2 C00D 115.26(8) . . ?
N2 P2 C00H 101.69(8) . . ?
N2 P2 C01E 117.62(8) . . ?
C00D P2 C01E 106.93(9) . . ?
C00H P2 C00D 109.26(8) . . ?
C00H P2 C01E 105.29(9) . . ?
N00B P002 C00J 101.62(8) . . ?
N00B P002 C014 115.60(9) . . ?
N00B P002 C01L 116.70(9) . . ?
C00J P002 C014 108.49(9) . . ?
C00J P002 C01L 106.72(9) . . ?
C014 P002 C01L 107.01(9) . . ?
N007 P003 C00N 101.55(8) . . ?
N007 P003 C013 117.07(9) . . ?
N007 P003 C01A 114.70(9) . . ?
C00N P003 C013 106.15(9) . . ?
C00N P003 C01A 109.76(9) . . ?
C013 P003 C01A 107.05(9) . . ?
N1 P1 C00P 101.53(8) . . ?
N1 P1 C01Q 114.45(9) . . ?
N1 P1 C01Z 117.64(9) . . ?
C00P P1 C01Q 109.93(9) . . ?
C00P P1 C01Z 105.69(9) . . ?
C01Z P1 C01Q 107.00(11) . . ?
N00B Al05 N007 160.05(6) . . ?
N00C Al05 N007 80.13(6) . . ?
N00C Al05 N00B 79.96(6) . . ?
N00C Al05 C016 118.53(8) . . ?
N00C Al05 C01T 120.99(8) . . ?
C016 Al05 N007 95.41(8) . . ?
C016 Al05 N00B 95.13(8) . . ?
C016 Al05 C01T 120.48(9) . . ?
C01T Al05 N007 94.43(8) . . ?
C01T Al05 N00B 94.75(8) . . ?
N3 Al1 N2 80.41(6) . . ?
N3 Al1 N1 79.57(6) . . ?
N3 Al1 C1 115.38(8) . . ?
N3 Al1 C2 121.34(8) . . ?
N2 Al1 N1 159.92(6) . . ?
C1 Al1 N2 93.76(7) . . ?
C1 Al1 N1 96.20(7) . . ?
C2 Al1 N2 95.72(8) . . ?
C2 Al1 N1 93.32(8) . . ?
C2 Al1 C1 123.28(9) . . ?
P003 N007 Al05 116.65(8) . . ?
C00S N007 P003 118.89(13) . . ?
C00S N007 Al05 124.30(12) . . ?
C00H N3 Al1 126.35(12) . . ?
C00P N3 Al1 126.83(12) . . ?
C00P N3 C00H 106.69(14) . . ?
P2 N2 Al1 116.20(8) . . ?
C00E N2 P2 119.24(12) . . ?
C00E N2 Al1 123.43(11) . . ?
P1 N1 Al1 116.13(8) . . ?
C00R N1 P1 118.90(12) . . ?
C00R N1 Al1 124.19(12) . . ?
P002 N00B Al05 116.52(9) . . ?
C00K N00B P002 119.07(13) . . ?
C00K N00B Al05 123.61(12) . . ?
C00J N00C Al05 126.85(13) . . ?
C00J N00C C00N 106.52(15) . . ?
C00N N00C Al05 126.60(12) . . ?
P2 C00D H00D 108.0 . . ?
C01I C00D P2 112.69(13) . . ?
C01I C00D H00D 108.0 . . ?
C01I C00D C01N 110.74(15) . . ?
C01N C00D P2 109.36(13) . . ?
C01N C00D H00D 108.0 . . ?
C00T C00E N2 120.65(17) . . ?
C00V C00E N2 121.98(16) . . ?
C00V C00E C00T 117.35(17) . . ?
C00H C00F H00F 126.9 . . ?
C00H C00F C00I 106.29(16) . . ?
C00I C00F H00F 126.9 . . ?
C00J C00G H00G 126.7 . . ?
C00J C00G C00M 106.54(16) . . ?
C00M C00G H00G 126.7 . . ?
N3 C00H P2 114.36(13) . . ?
N3 C00H C00F 110.24(15) . . ?
C00F C00H P2 135.34(14) . . ?
C00F C00I H00I 126.8 . . ?
C00P C00I C00F 106.39(16) . . ?
C00P C00I H00I 126.8 . . ?
N00C C00J P002 113.71(13) . . ?
N00C C00J C00G 110.18(16) . . ?
C00G C00J P002 136.11(14) . . ?
C012 C00K N00B 121.92(17) . . ?
C012 C00K C01O 117.53(17) . . ?
C01O C00K N00B 120.54(17) . . ?
C00O C00L H00L 119.5 . . ?
C00O C00L C00S 121.04(17) . . ?
C00S C00L H00L 119.5 . . ?
C00G C00M H00M 126.8 . . ?
C00N C00M C00G 106.39(16) . . ?
C00N C00M H00M 126.8 . . ?
N00C C00N P003 114.35(13) . . ?
N00C C00N C00M 110.37(16) . . ?
C00M C00N P003 135.00(14) . . ?
C00L C00O H00O 119.1 . . ?
C00L C00O C00U 121.86(18) . . ?
C00U C00O H00O 119.1 . . ?
N3 C00P P1 114.58(13) . . ?
N3 C00P C00I 110.38(16) . . ?
C00I C00P P1 134.99(14) . . ?
C00V C00Q H00Q 119.3 . . ?
C00X C00Q H00Q 119.3 . . ?
C00X C00Q C00V 121.48(18) . . ?
C015 C00R N1 121.23(17) . . ?
C01F C00R N1 121.52(17) . . ?
C01F C00R C015 117.25(17) . . ?
C00L C00S N007 120.29(17) . . ?
C010 C00S N007 122.75(17) . . ?
C010 C00S C00L 116.96(17) . . ?
C00E C00T H00T 119.5 . . ?
C011 C00T C00E 121.00(17) . . ?
C011 C00T H00T 119.5 . . ?
C00O C00U C01J 119.40(18) . . ?
C00Y C00U C00O 117.09(17) . . ?
C00Y C00U C01J 123.50(18) . . ?
C00E C00V C00Q 121.46(17) . . ?
C00E C00V H00V 119.3 . . ?
C00Q C00V H00V 119.3 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C01E C00W H00A 109.5 . . ?
C01E C00W H00B 109.5 . . ?
C01E C00W H00C 109.5 . . ?
C00Q C00X C011 116.93(17) . . ?
C00Q C00X C01B 120.06(17) . . ?
C011 C00X C01B 122.93(17) . . ?
C00U C00Y H00Y 119.4 . . ?
C00U C00Y C010 121.28(18) . . ?
C010 C00Y H00Y 119.4 . . ?
C018 C00Z H00Z 119.1 . . ?
C018 C00Z C01F 121.80(19) . . ?
C01F C00Z H00Z 119.1 . . ?
C00S C010 C00Y 121.69(18) . . ?
C00S C010 H010 119.2 . . ?
C00Y C010 H010 119.2 . . ?
C00T C011 C00X 121.78(17) . . ?
C00T C011 H011 119.1 . . ?
C00X C011 H011 119.1 . . ?
C00K C012 H012 119.6 . . ?
C01K C012 C00K 120.85(18) . . ?
C01K C012 H012 119.6 . . ?
P003 C013 H013 107.2 . . ?
C01R C013 P003 112.54(14) . . ?
C01R C013 H013 107.2 . . ?
C01X C013 P003 109.69(14) . . ?
C01X C013 H013 107.2 . . ?
C01X C013 C01R 112.56(17) . . ?
P002 C014 H014 108.0 . . ?
C01W C014 P002 112.58(14) . . ?
C01W C014 H014 108.0 . . ?
C01W C014 C01Y 110.76(17) . . ?
C01Y C014 P002 109.24(14) . . ?
C01Y C014 H014 108.0 . . ?
C00R C015 H015 119.6 . . ?
C017 C015 C00R 120.84(18) . . ?
C017 C015 H015 119.6 . . ?
Al05 C016 H01R 109.5 . . ?
Al05 C016 H01S 109.5 . . ?
Al05 C016 H01T 109.5 . . ?
H01R C016 H01S 109.5 . . ?
H01R C016 H01T 109.5 . . ?
H01S C016 H01T 109.5 . . ?
C015 C017 H017 119.0 . . ?
C015 C017 C018 122.01(19) . . ?
C018 C017 H017 119.0 . . ?
C00Z C018 C017 116.76(18) . . ?
C00Z C018 C01G 122.84(18) . . ?
C017 C018 C01G 120.38(18) . . ?
H01U C019 H01V 109.5 . . ?
H01U C019 H01W 109.5 . . ?
H01V C019 H01W 109.5 . . ?
C01L C019 H01U 109.5 . . ?
C01L C019 H01V 109.5 . . ?
C01L C019 H01W 109.5 . . ?
P003 C01A H01X 107.8 . . ?
C01M C01A P003 108.93(14) . . ?
C01M C01A H01X 107.8 . . ?
C026 C01A P003 112.84(14) . . ?
C026 C01A H01X 107.8 . . ?
C026 C01A C01M 111.35(17) . . ?
C00X C01B H01B 107.7 . . ?
C00X C01B C01S 110.78(16) . . ?
C00X C01B C027 113.64(17) . . ?
C01S C01B H01B 107.7 . . ?
C01S C01B C027 109.20(17) . . ?
C027 C01B H01B 107.7 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01H C01D C01U 121.80(18) . . ?
C01K C01D C01H 116.93(18) . . ?
C01K C01D C01U 121.24(18) . . ?
P2 C01E H01E 107.1 . . ?
C00W C01E P2 109.60(13) . . ?
C00W C01E H01E 107.1 . . ?
C00W C01E C01V 112.50(16) . . ?
C01V C01E P2 112.97(14) . . ?
C01V C01E H01E 107.1 . . ?
C00R C01F H01F 119.4 . . ?
C00Z C01F C00R 121.27(19) . . ?
C00Z C01F H01F 119.4 . . ?
C018 C01G H01G 107.2 . . ?
C018 C01G C024 110.97(17) . . ?
C021 C01G C018 114.24(18) . . ?
C021 C01G H01G 107.2 . . ?
C021 C01G C024 109.70(19) . . ?
C024 C01G H01G 107.2 . . ?
C01D C01H H01Y 119.2 . . ?
C01O C01H C01D 121.67(19) . . ?
C01O C01H H01Y 119.2 . . ?
C00D C01I H01A 109.5 . . ?
C00D C01I H01C 109.5 . . ?
C00D C01I H01D 109.5 . . ?
H01A C01I H01C 109.5 . . ?
H01A C01I H01D 109.5 . . ?
H01C C01I H01D 109.5 . . ?
C00U C01J H01 106.8 . . ?
C028 C01J C00U 113.95(18) . . ?
C028 C01J H01 106.8 . . ?
C028 C01J C029 110.78(19) . . ?
C029 C01J C00U 111.28(17) . . ?
C029 C01J H01 106.8 . . ?
C012 C01K H1 119.1 . . ?
C01D C01K C012 121.85(18) . . ?
C01D C01K H1 119.1 . . ?
P002 C01L H2 106.9 . . ?
C019 C01L P002 109.49(13) . . ?
C019 C01L H2 106.9 . . ?
C019 C01L C023 112.11(16) . . ?
C023 C01L P002 114.09(14) . . ?
C023 C01L H2 106.9 . . ?
C01A C01M H3 109.5 . . ?
C01A C01M H 109.5 . . ?
C01A C01M HA 109.5 . . ?
H3 C01M H 109.5 . . ?
H3 C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C00D C01N H01H 109.5 . . ?
C00D C01N H01I 109.5 . . ?
C00D C01N H01J 109.5 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
C00K C01O H4 119.4 . . ?
C01H C01O C00K 121.15(18) . . ?
C01H C01O H4 119.4 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C01Q H01Q 108.0 . . ?
C020 C01Q P1 109.84(15) . . ?
C020 C01Q H01Q 108.0 . . ?
C020 C01Q C022 110.4(2) . . ?
C022 C01Q P1 112.48(16) . . ?
C022 C01Q H01Q 108.0 . . ?
C013 C01R H5 109.5 . . ?
C013 C01R HB 109.5 . . ?
C013 C01R HC 109.5 . . ?
H5 C01R HB 109.5 . . ?
H5 C01R HC 109.5 . . ?
HB C01R HC 109.5 . . ?
C01B C01S H01K 109.5 . . ?
C01B C01S H01L 109.5 . . ?
C01B C01S H01M 109.5 . . ?
H01K C01S H01L 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
Al05 C01T H6 109.5 . . ?
Al05 C01T HD 109.5 . . ?
Al05 C01T HE 109.5 . . ?
H6 C01T HD 109.5 . . ?
H6 C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
C01D C01U H7 106.9 . . ?
C02B C01U C01D 111.18(19) . . ?
C02B C01U H7 106.9 . . ?
C02B C01U C02C 112.7(3) . . ?
C02C C01U C01D 112.0(2) . . ?
C02C C01U H7 106.9 . . ?
C01E C01V H01N 109.5 . . ?
C01E C01V H01O 109.5 . . ?
C01E C01V H01P 109.5 . . ?
H01N C01V H01O 109.5 . . ?
H01N C01V H01P 109.5 . . ?
H01O C01V H01P 109.5 . . ?
C014 C01W H8 109.5 . . ?
C014 C01W HF 109.5 . . ?
C014 C01W HG 109.5 . . ?
H8 C01W HF 109.5 . . ?
H8 C01W HG 109.5 . . ?
HF C01W HG 109.5 . . ?
C013 C01X H9 109.5 . . ?
C013 C01X HH 109.5 . . ?
C013 C01X HI 109.5 . . ?
H9 C01X HH 109.5 . . ?
H9 C01X HI 109.5 . . ?
HH C01X HI 109.5 . . ?
C014 C01Y H10 109.5 . . ?
C014 C01Y HJ 109.5 . . ?
C014 C01Y HK 109.5 . . ?
H10 C01Y HJ 109.5 . . ?
H10 C01Y HK 109.5 . . ?
HJ C01Y HK 109.5 . . ?
P1 C01Z H01Z 107.4 . . ?
C025 C01Z P1 109.98(15) . . ?
C025 C01Z H01Z 107.4 . . ?
C025 C01Z C02A 112.1(2) . . ?
C02A C01Z P1 112.35(16) . . ?
C02A C01Z H01Z 107.4 . . ?
C01Q C020 H02A 109.5 . . ?
C01Q C020 H02B 109.5 . . ?
C01Q C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01G C021 H02D 109.5 . . ?
C01G C021 H02E 109.5 . . ?
C01G C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01Q C022 H02G 109.5 . . ?
C01Q C022 H02H 109.5 . . ?
C01Q C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01L C023 H02V 109.5 . . ?
C01L C023 H02W 109.5 . . ?
C01L C023 H02X 109.5 . . ?
H02V C023 H02W 109.5 . . ?
H02V C023 H02X 109.5 . . ?
H02W C023 H02X 109.5 . . ?
C01G C024 H02J 109.5 . . ?
C01G C024 H02K 109.5 . . ?
C01G C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C01Z C025 H02M 109.5 . . ?
C01Z C025 H02N 109.5 . . ?
C01Z C025 H02O 109.5 . . ?
H02M C025 H02N 109.5 . . ?
H02M C025 H02O 109.5 . . ?
H02N C025 H02O 109.5 . . ?
C01A C026 H02Y 109.5 . . ?
C01A C026 HL 109.5 . . ?
C01A C026 HM 109.5 . . ?
H02Y C026 HL 109.5 . . ?
H02Y C026 HM 109.5 . . ?
HL C026 HM 109.5 . . ?
C01B C027 H02P 109.5 . . ?
C01B C027 H02Q 109.5 . . ?
C01B C027 H02R 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C01J C028 H02Z 109.5 . . ?
C01J C028 HN 109.5 . . ?
C01J C028 HO 109.5 . . ?
H02Z C028 HN 109.5 . . ?
H02Z C028 HO 109.5 . . ?
HN C028 HO 109.5 . . ?
C01J C029 H02 109.5 . . ?
C01J C029 HP 109.5 . . ?
C01J C029 HQ 109.5 . . ?
H02 C029 HP 109.5 . . ?
H02 C029 HQ 109.5 . . ?
HP C029 HQ 109.5 . . ?
C01Z C02A H02S 109.5 . . ?
C01Z C02A H02T 109.5 . . ?
C01Z C02A H02U 109.5 . . ?
H02S C02A H02T 109.5 . . ?
H02S C02A H02U 109.5 . . ?
H02T C02A H02U 109.5 . . ?
C01U C02B H11 109.5 . . ?
C01U C02B HR 109.5 . . ?
C01U C02B HS 109.5 . . ?
H11 C02B HR 109.5 . . ?
H11 C02B HS 109.5 . . ?
HR C02B HS 109.5 . . ?
C01U C02C H12 109.5 . . ?
C01U C02C HT 109.5 . . ?
C01U C02C HU 109.5 . . ?
H12 C02C HT 109.5 . . ?
H12 C02C HU 109.5 . . ?
HT C02C HU 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
P2 N2 1.6017(15) . ?
P2 C00D 1.8260(19) . ?
P2 C00H 1.7647(18) . ?
P2 C01E 1.8288(19) . ?
P002 N00B 1.6000(16) . ?
P002 C00J 1.7641(19) . ?
P002 C014 1.8283(19) . ?
P002 C01L 1.8292(19) . ?
P003 N007 1.6048(16) . ?
P003 C00N 1.7639(18) . ?
P003 C013 1.8222(19) . ?
P003 C01A 1.8350(19) . ?
P1 N1 1.6015(16) . ?
P1 C00P 1.7645(19) . ?
P1 C01Q 1.830(2) . ?
P1 C01Z 1.827(2) . ?
Al05 N007 2.2002(17) . ?
Al05 N00B 2.1892(17) . ?
Al05 N00C 1.9384(16) . ?
Al05 C016 1.979(2) . ?
Al05 C01T 1.981(2) . ?
Al1 N3 1.9393(16) . ?
Al1 N2 2.1989(16) . ?
Al1 N1 2.2238(16) . ?
Al1 C1 1.982(2) . ?
Al1 C2 1.976(2) . ?
N007 C00S 1.428(2) . ?
N3 C00H 1.364(2) . ?
N3 C00P 1.362(2) . ?
N2 C00E 1.437(2) . ?
N1 C00R 1.431(2) . ?
N00B C00K 1.434(2) . ?
N00C C00J 1.364(2) . ?
N00C C00N 1.369(2) . ?
C00D H00D 0.9800 . ?
C00D C01I 1.533(3) . ?
C00D C01N 1.534(3) . ?
C00E C00T 1.400(3) . ?
C00E C00V 1.392(3) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.397(2) . ?
C00F C00I 1.401(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.396(3) . ?
C00G C00M 1.400(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.394(2) . ?
C00K C012 1.394(3) . ?
C00K C01O 1.396(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.388(3) . ?
C00L C00S 1.407(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.391(2) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.400(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.394(3) . ?
C00Q C00X 1.394(3) . ?
C00R C015 1.401(3) . ?
C00R C01F 1.396(3) . ?
C00S C010 1.392(3) . ?
C00T H00T 0.9300 . ?
C00T C011 1.391(3) . ?
C00U C00Y 1.390(3) . ?
C00U C01J 1.527(3) . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00W C01E 1.522(3) . ?
C00X C011 1.399(3) . ?
C00X C01B 1.519(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.399(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C018 1.386(3) . ?
C00Z C01F 1.396(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01K 1.393(3) . ?
C013 H013 0.9800 . ?
C013 C01R 1.531(3) . ?
C013 C01X 1.530(3) . ?
C014 H014 0.9800 . ?
C014 C01W 1.531(3) . ?
C014 C01Y 1.534(3) . ?
C015 H015 0.9300 . ?
C015 C017 1.389(3) . ?
C016 H01R 0.9600 . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.402(3) . ?
C018 C01G 1.523(3) . ?
C019 H01U 0.9600 . ?
C019 H01V 0.9600 . ?
C019 H01W 0.9600 . ?
C019 C01L 1.532(3) . ?
C01A H01X 0.9800 . ?
C01A C01M 1.531(3) . ?
C01A C026 1.529(3) . ?
C01B H01B 0.9800 . ?
C01B C01S 1.527(3) . ?
C01B C027 1.534(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01D C01H 1.396(3) . ?
C01D C01K 1.389(3) . ?
C01D C01U 1.523(3) . ?
C01E H01E 0.9800 . ?
C01E C01V 1.533(3) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9800 . ?
C01G C021 1.520(3) . ?
C01G C024 1.530(3) . ?
C01H H01Y 0.9300 . ?
C01H C01O 1.386(3) . ?
C01I H01A 0.9600 . ?
C01I H01C 0.9600 . ?
C01I H01D 0.9600 . ?
C01J H01 0.9800 . ?
C01J C028 1.522(3) . ?
C01J C029 1.527(3) . ?
C01K H1 0.9300 . ?
C01L H2 0.9800 . ?
C01L C023 1.533(3) . ?
C01M H3 0.9600 . ?
C01M H 0.9600 . ?
C01M HA 0.9600 . ?
C01N H01H 0.9600 . ?
C01N H01I 0.9600 . ?
C01N H01J 0.9600 . ?
C01O H4 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C01Q H01Q 0.9800 . ?
C01Q C020 1.531(3) . ?
C01Q C022 1.542(3) . ?
C01R H5 0.9600 . ?
C01R HB 0.9600 . ?
C01R HC 0.9600 . ?
C01S H01K 0.9600 . ?
C01S H01L 0.9600 . ?
C01S H01M 0.9600 . ?
C01T H6 0.9600 . ?
C01T HD 0.9600 . ?
C01T HE 0.9600 . ?
C01U H7 0.9800 . ?
C01U C02B 1.514(4) . ?
C01U C02C 1.515(4) . ?
C01V H01N 0.9600 . ?
C01V H01O 0.9600 . ?
C01V H01P 0.9600 . ?
C01W H8 0.9600 . ?
C01W HF 0.9600 . ?
C01W HG 0.9600 . ?
C01X H9 0.9600 . ?
C01X HH 0.9600 . ?
C01X HI 0.9600 . ?
C01Y H10 0.9600 . ?
C01Y HJ 0.9600 . ?
C01Y HK 0.9600 . ?
C01Z H01Z 0.9800 . ?
C01Z C025 1.527(4) . ?
C01Z C02A 1.538(3) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02G 0.9600 . ?
C022 H02H 0.9600 . ?
C022 H02I 0.9600 . ?
C023 H02V 0.9600 . ?
C023 H02W 0.9600 . ?
C023 H02X 0.9600 . ?
C024 H02J 0.9600 . ?
C024 H02K 0.9600 . ?
C024 H02L 0.9600 . ?
C025 H02M 0.9600 . ?
C025 H02N 0.9600 . ?
C025 H02O 0.9600 . ?
C026 H02Y 0.9600 . ?
C026 HL 0.9600 . ?
C026 HM 0.9600 . ?
C027 H02P 0.9600 . ?
C027 H02Q 0.9600 . ?
C027 H02R 0.9600 . ?
C028 H02Z 0.9600 . ?
C028 HN 0.9600 . ?
C028 HO 0.9600 . ?
C029 H02 0.9600 . ?
C029 HP 0.9600 . ?
C029 HQ 0.9600 . ?
C02A H02S 0.9600 . ?
C02A H02T 0.9600 . ?
C02A H02U 0.9600 . ?
C02B H11 0.9600 . ?
C02B HR 0.9600 . ?
C02B HS 0.9600 . ?
C02C H12 0.9600 . ?
C02C HT 0.9600 . ?
C02C HU 0.9600 . ?
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
P2 N2 C00E C00T -103.78(18) . . . . ?
P2 N2 C00E C00V 77.9(2) . . . . ?
P002 N00B C00K C012 -75.5(2) . . . . ?
P002 N00B C00K C01O 105.70(19) . . . . ?
P003 N007 C00S C00L 106.33(18) . . . . ?
P003 N007 C00S C010 -74.0(2) . . . . ?
P1 N1 C00R C015 -98.83(19) . . . . ?
P1 N1 C00R C01F 81.8(2) . . . . ?
Al05 N007 C00S C00L -78.3(2) . . . . ?
Al05 N007 C00S C010 101.36(19) . . . . ?
Al05 N00B C00K C012 93.94(19) . . . . ?
Al05 N00B C00K C01O -84.9(2) . . . . ?
Al05 N00C C00J P002 -2.1(2) . . . . ?
Al05 N00C C00J C00G 177.62(13) . . . . ?
Al05 N00C C00N P003 -2.7(2) . . . . ?
Al05 N00C C00N C00M -177.65(13) . . . . ?
Al1 N3 C00H P2 -1.9(2) . . . . ?
Al1 N3 C00H C00F 175.77(12) . . . . ?
Al1 N3 C00P P1 6.2(2) . . . . ?
Al1 N3 C00P C00I -175.96(13) . . . . ?
Al1 N2 C00E C00T 88.84(19) . . . . ?
Al1 N2 C00E C00V -89.48(19) . . . . ?
Al1 N1 C00R C015 91.68(19) . . . . ?
Al1 N1 C00R C01F -87.7(2) . . . . ?
N007 P003 C00N N00C -3.91(15) . . . . ?
N007 P003 C00N C00M 169.35(19) . . . . ?
N007 P003 C013 C01R 72.16(17) . . . . ?
N007 P003 C013 C01X -53.98(16) . . . . ?
N007 P003 C01A C01M 58.32(15) . . . . ?
N007 P003 C01A C026 -177.48(15) . . . . ?
N007 C00S C010 C00Y 177.20(17) . . . . ?
N2 P2 C00D C01I 178.43(13) . . . . ?
N2 P2 C00D C01N -57.95(15) . . . . ?
N2 P2 C00H N3 7.95(15) . . . . ?
N2 P2 C00H C00F -168.90(19) . . . . ?
N2 P2 C01E C00W 50.57(16) . . . . ?
N2 P2 C01E C01V -75.74(16) . . . . ?
N2 C00E C00T C011 -178.44(17) . . . . ?
N2 C00E C00V C00Q 178.40(17) . . . . ?
N1 P1 C00P N3 3.48(16) . . . . ?
N1 P1 C00P C00I -173.7(2) . . . . ?
N1 P1 C01Q C020 -56.51(17) . . . . ?
N1 P1 C01Q C022 -179.89(16) . . . . ?
N1 P1 C01Z C025 50.32(17) . . . . ?
N1 P1 C01Z C02A -75.3(2) . . . . ?
N1 C00R C015 C017 177.45(17) . . . . ?
N1 C00R C01F C00Z -178.03(17) . . . . ?
N00B P002 C00J N00C -6.56(15) . . . . ?
N00B P002 C00J C00G 173.8(2) . . . . ?
N00B P002 C014 C01W -177.82(14) . . . . ?
N00B P002 C014 C01Y 58.69(17) . . . . ?
N00B P002 C01L C019 -51.05(16) . . . . ?
N00B P002 C01L C023 75.51(16) . . . . ?
N00B C00K C012 C01K 179.48(18) . . . . ?
N00B C00K C01O C01H -179.35(19) . . . . ?
C00D P2 N2 Al1 107.68(10) . . . . ?
C00D P2 N2 C00E -60.60(16) . . . . ?
C00D P2 C00H N3 -114.33(14) . . . . ?
C00D P2 C00H C00F 68.8(2) . . . . ?
C00D P2 C01E C00W -177.92(13) . . . . ?
C00D P2 C01E C01V 55.76(16) . . . . ?
C00E C00T C011 C00X 0.5(3) . . . . ?
C00F C00I C00P P1 177.35(16) . . . . ?
C00F C00I C00P N3 0.1(2) . . . . ?
C00G C00M C00N P003 -173.64(16) . . . . ?
C00G C00M C00N N00C -0.2(2) . . . . ?
C00H P2 N2 Al1 -10.37(11) . . . . ?
C00H P2 N2 C00E -178.65(14) . . . . ?
C00H P2 C00D C01I -67.85(15) . . . . ?
C00H P2 C00D C01N 55.77(15) . . . . ?
C00H P2 C01E C00W -61.78(15) . . . . ?
C00H P2 C01E C01V 171.91(14) . . . . ?
C00H N3 C00P P1 -177.67(12) . . . . ?
C00H N3 C00P C00I 0.2(2) . . . . ?
C00H C00F C00I C00P -0.3(2) . . . . ?
C00I C00F C00H P2 177.42(16) . . . . ?
C00I C00F C00H N3 0.5(2) . . . . ?
C00J P002 N00B Al05 11.54(11) . . . . ?
C00J P002 N00B C00K -178.30(14) . . . . ?
C00J P002 C014 C01W 68.87(16) . . . . ?
C00J P002 C014 C01Y -54.62(16) . . . . ?
C00J P002 C01L C019 61.69(15) . . . . ?
C00J P002 C01L C023 -171.75(14) . . . . ?
C00J N00C C00N P003 175.25(12) . . . . ?
C00J N00C C00N C00M 0.3(2) . . . . ?
C00J C00G C00M C00N 0.0(2) . . . . ?
C00K C012 C01K C01D 0.7(3) . . . . ?
C00L C00O C00U C00Y -1.3(3) . . . . ?
C00L C00O C00U C01J 178.72(17) . . . . ?
C00L C00S C010 C00Y -3.1(3) . . . . ?
C00M C00G C00J P002 179.87(16) . . . . ?
C00M C00G C00J N00C 0.2(2) . . . . ?
C00N P003 N007 Al05 8.02(11) . . . . ?
C00N P003 N007 C00S -176.30(14) . . . . ?
C00N P003 C013 C01R -175.38(15) . . . . ?
C00N P003 C013 C01X 58.48(15) . . . . ?
C00N P003 C01A C01M -55.22(15) . . . . ?
C00N P003 C01A C026 68.98(17) . . . . ?
C00N N00C C00J P002 179.93(12) . . . . ?
C00N N00C C00J C00G -0.3(2) . . . . ?
C00O C00L C00S N007 -178.01(17) . . . . ?
C00O C00L C00S C010 2.3(3) . . . . ?
C00O C00U C00Y C010 0.5(3) . . . . ?
C00O C00U C01J C028 -162.47(19) . . . . ?
C00O C00U C01J C029 71.4(3) . . . . ?
C00P P1 N1 Al1 -9.93(11) . . . . ?
C00P P1 N1 C00R 179.75(14) . . . . ?
C00P P1 C01Q C020 56.96(16) . . . . ?
C00P P1 C01Q C022 -66.42(19) . . . . ?
C00P P1 C01Z C025 -62.10(16) . . . . ?
C00P P1 C01Z C02A 172.30(17) . . . . ?
C00P N3 C00H P2 -178.07(12) . . . . ?
C00P N3 C00H C00F -0.4(2) . . . . ?
C00Q C00X C011 C00T -1.0(3) . . . . ?
C00Q C00X C01B C01S 98.9(2) . . . . ?
C00Q C00X C01B C027 -137.7(2) . . . . ?
C00R C015 C017 C018 1.6(3) . . . . ?
C00S C00L C00O C00U -0.1(3) . . . . ?
C00T C00E C00V C00Q 0.0(3) . . . . ?
C00U C00Y C010 C00S 1.7(3) . . . . ?
C00V C00E C00T C011 0.0(3) . . . . ?
C00V C00Q C00X C011 1.0(3) . . . . ?
C00V C00Q C00X C01B -175.89(17) . . . . ?
C00X C00Q C00V C00E -0.5(3) . . . . ?
C00Y C00U C01J C028 17.6(3) . . . . ?
C00Y C00U C01J C029 -108.5(2) . . . . ?
C00Z C018 C01G C021 -14.9(3) . . . . ?
C00Z C018 C01G C024 109.7(2) . . . . ?
C011 C00X C01B C01S -77.7(2) . . . . ?
C011 C00X C01B C027 45.6(3) . . . . ?
C012 C00K C01O C01H 1.8(3) . . . . ?
C013 P003 N007 Al05 123.05(10) . . . . ?
C013 P003 N007 C00S -61.27(17) . . . . ?
C013 P003 C00N N00C -126.78(14) . . . . ?
C013 P003 C00N C00M 46.5(2) . . . . ?
C013 P003 C01A C01M -170.00(13) . . . . ?
C013 P003 C01A C026 -45.80(18) . . . . ?
C014 P002 N00B Al05 -105.70(10) . . . . ?
C014 P002 N00B C00K 64.47(17) . . . . ?
C014 P002 C00J N00C 115.71(14) . . . . ?
C014 P002 C00J C00G -63.9(2) . . . . ?
C014 P002 C01L C019 177.68(14) . . . . ?
C014 P002 C01L C023 -55.76(16) . . . . ?
C015 C00R C01F C00Z 2.6(3) . . . . ?
C015 C017 C018 C00Z 0.6(3) . . . . ?
C015 C017 C018 C01G 179.41(18) . . . . ?
C017 C018 C01G C021 166.33(19) . . . . ?
C017 C018 C01G C024 -69.0(2) . . . . ?
C018 C00Z C01F C00R -0.4(3) . . . . ?
C01A P003 N007 Al05 -110.26(10) . . . . ?
C01A P003 N007 C00S 65.42(16) . . . . ?
C01A P003 C00N N00C 117.87(14) . . . . ?
C01A P003 C00N C00M -68.9(2) . . . . ?
C01A P003 C013 C01R -58.19(17) . . . . ?
C01A P003 C013 C01X 175.67(13) . . . . ?
C01B C00X C011 C00T 175.77(18) . . . . ?
C01D C01H C01O C00K -0.9(3) . . . . ?
C01E P2 N2 Al1 -124.71(9) . . . . ?
C01E P2 N2 C00E 67.01(16) . . . . ?
C01E P2 C00D C01I 45.62(16) . . . . ?
C01E P2 C00D C01N 169.24(13) . . . . ?
C01E P2 C00H N3 131.14(13) . . . . ?
C01E P2 C00H C00F -45.7(2) . . . . ?
C01F C00R C015 C017 -3.2(3) . . . . ?
C01F C00Z C018 C017 -1.2(3) . . . . ?
C01F C00Z C018 C01G -179.97(18) . . . . ?
C01H C01D C01K C012 0.3(3) . . . . ?
C01H C01D C01U C02B 69.3(3) . . . . ?
C01H C01D C01U C02C -57.8(3) . . . . ?
C01J C00U C00Y C010 -179.53(18) . . . . ?
C01K C01D C01H C01O -0.2(3) . . . . ?
C01K C01D C01U C02B -108.8(3) . . . . ?
C01K C01D C01U C02C 124.2(3) . . . . ?
C01L P002 N00B Al05 127.15(10) . . . . ?
C01L P002 N00B C00K -62.68(17) . . . . ?
C01L P002 C00J N00C -129.29(13) . . . . ?
C01L P002 C00J C00G 51.1(2) . . . . ?
C01L P002 C014 C01W -45.94(17) . . . . ?
C01L P002 C014 C01Y -169.43(14) . . . . ?
C01O C00K C012 C01K -1.7(3) . . . . ?
C01Q P1 N1 Al1 108.42(11) . . . . ?
C01Q P1 N1 C00R -61.90(17) . . . . ?
C01Q P1 C00P N3 -118.07(15) . . . . ?
C01Q P1 C00P C00I 64.7(2) . . . . ?
C01Q P1 C01Z C025 -179.24(14) . . . . ?
C01Q P1 C01Z C02A 55.16(19) . . . . ?
C01U C01D C01H C01O -178.3(2) . . . . ?
C01U C01D C01K C012 178.4(2) . . . . ?
C01Z P1 N1 Al1 -124.66(10) . . . . ?
C01Z P1 N1 C00R 65.01(17) . . . . ?
C01Z P1 C00P N3 126.78(15) . . . . ?
C01Z P1 C00P C00I -50.4(2) . . . . ?
C01Z P1 C01Q C020 171.27(14) . . . . ?
C01Z P1 C01Q C022 47.89(19) . . . . ?
