#------------------------------------------------------------------------------
#$Date: 2020-08-21 04:01:57 +0300 (Fri, 21 Aug 2020) $
#$Revision: 255503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558886.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_1558886
loop_
_publ_author_name
'Sigmund, Lukas M.'
'Greb, Lutz'
_publ_section_title
;
 Reversible OH-Bond Activation and Amphoterism by Metal-Ligand
 Cooperativity of the Calix[4]pyrrolato Aluminate
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03602A
_journal_year                    2020
_chemical_formula_moiety         'C34 H37 Al Br N4 O, C24 H20 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H61 Al Br Cl4 N4 O P'
_chemical_formula_weight         1133.78
_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             2020-05-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-06-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.380(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7658(18)
_cell_length_b                   27.696(6)
_cell_length_c                   20.719(4)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.26
_cell_volume                     5473.6(19)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            227575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.013
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.8150.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0472
_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)+(0.0732P)²+7.7741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8858
_reflns_number_total             10164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03602a2.cif
_cod_data_source_block           mo_lms44b_ii_0ma
_cod_database_code               1558886
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.776
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C201(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C30(H30), C31(H31), C17(H17), C18(H18), C122(H122), C123(H123),
 C12(H12), C106(H106), C124(H124), C102(H102), C121(H121), C7(H7), C3(H3),
 C105(H105), C120(H120), C8(H8), C34(H34), C33(H33), C2(H2), C117(H117),
 C116(H116), C118(H118), C110(H110), C108(H108), C114(H114), C112(H112),
 C109(H109), C115(H115), C103(H103), C104(H104), C111(H111)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.27264(3) 0.50122(2) -0.02550(2) 0.02602(10) Uani 1 1 d . . . . .
P101 P 0.74629(7) 0.81778(3) 0.39697(3) 0.02008(16) Uani 1 1 d . . . . .
Al1 Al 0.15517(8) 0.61955(3) 0.28150(4) 0.01691(17) Uani 1 1 d . . . . .
Cl30 Cl -0.16796(9) 0.43192(4) 0.39606(4) 0.0430(2) Uani 1 1 d . . . . .
Cl20 Cl 0.48759(10) 0.84815(3) 0.19443(5) 0.0417(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18965(11) 0.85134(3) 0.13180(5) 0.0486(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07755(10) 0.43447(4) 0.50401(5) 0.0553(3) Uani 1 1 d . . . . .
O1 O 0.26771(19) 0.61360(7) 0.22411(9) 0.0200(4) Uani 1 1 d . . . . .
N3 N -0.0303(2) 0.62542(8) 0.22631(11) 0.0177(5) Uani 1 1 d . . . . .
N2 N 0.1284(2) 0.55304(8) 0.30591(11) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.1422(2) 0.68794(8) 0.30162(11) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.3242(2) 0.61924(9) 0.35738(11) 0.0211(5) Uani 1 1 d . . . . .
C29 C 0.2642(3) 0.58670(10) 0.16987(13) 0.0182(5) Uani 1 1 d . . . . .
C16 C 0.0143(3) 0.52535(10) 0.27446(13) 0.0206(6) Uani 1 1 d . . . . .
C32 C 0.2699(3) 0.53503(10) 0.05465(13) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.0839(3) 0.72250(10) 0.25565(14) 0.0200(5) Uani 1 1 d . . . . .
C11 C -0.0682(3) 0.66312(10) 0.18137(13) 0.0202(5) Uani 1 1 d . . . . .
C13 C -0.2293(3) 0.60419(10) 0.15458(13) 0.0211(6) Uani 1 1 d . . . . .
H13 H -0.308595 0.586148 0.132849 0.025 Uiso 1 1 calc R U . . .
C15 C -0.1310(3) 0.54673(10) 0.25361(13) 0.0199(5) Uani 1 1 d . . . . .
C19 C 0.2404(3) 0.52083(10) 0.32285(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C -0.1312(3) 0.59023(10) 0.20941(13) 0.0186(5) Uani 1 1 d . . . . .
C30 C 0.3905(3) 0.57235(11) 0.15472(14) 0.0231(6) Uani 1 1 d . . . . .
H30 H 0.476121 0.580087 0.184401 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3941(3) 0.54698(11) 0.09718(15) 0.0247(6) Uani 1 1 d . . . . .
H31 H 0.481223 0.537984 0.087309 0.030 Uiso 1 1 calc R U . . .
C107 C 0.8545(3) 0.85516(10) 0.35721(15) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.0543(3) 0.47822(11) 0.27031(14) 0.0245(6) Uani 1 1 d . . . . .
H17 H -0.003652 0.452265 0.250797 0.029 Uiso 1 1 calc R U . . .
C119 C 0.6804(3) 0.76749(10) 0.34511(13) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.1975(3) 0.71314(11) 0.35942(13) 0.0224(6) Uani 1 1 d . . . . .
C18 C 0.1984(3) 0.47562(11) 0.30065(15) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.255580 0.447556 0.304814 0.031 Uiso 1 1 calc R U . . .
C113 C 0.8392(3) 0.79626(11) 0.47621(14) 0.0243(6) Uani 1 1 d . . . . .
C122 C 0.5793(3) 0.68698(11) 0.27134(14) 0.0253(6) Uani 1 1 d . . . . .
H122 H 0.544592 0.659033 0.246573 0.030 Uiso 1 1 calc R U . . .
C123 C 0.7216(3) 0.69541(11) 0.28718(14) 0.0252(6) Uani 1 1 d . . . . .
H123 H 0.783993 0.673600 0.272834 0.030 Uiso 1 1 calc R U . . .
C12 C -0.1893(3) 0.65065(11) 0.13675(13) 0.0228(6) Uani 1 1 d . . . . .
H12 H -0.237024 0.669684 0.100741 0.027 Uiso 1 1 calc R U . . .
C106 C 0.5338(3) 0.84052(11) 0.46051(15) 0.0288(6) Uani 1 1 d . . . . .
H106 H 0.564812 0.813207 0.487418 0.035 Uiso 1 1 calc R U . . .
C124 C 0.7739(3) 0.73581(10) 0.32414(14) 0.0228(6) Uani 1 1 d . . . . .
H124 H 0.871877 0.741876 0.335056 0.027 Uiso 1 1 calc R U . . .
C101 C 0.6035(3) 0.85391(10) 0.41107(14) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.0131(3) 0.70990(10) 0.18488(13) 0.0218(6) Uani 1 1 d . . . . .
C102 C 0.5579(3) 0.89392(11) 0.37189(15) 0.0293(7) Uani 1 1 d . . . . .
H102 H 0.605103 0.903188 0.338224 0.035 Uiso 1 1 calc R U . . .
C121 C 0.4853(3) 0.71874(11) 0.29105(14) 0.0261(6) Uani 1 1 d . . . . .
H121 H 0.387283 0.712957 0.278936 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1765(3) 0.76174(11) 0.34993(15) 0.0257(6) Uani 1 1 d . . . . .
H7 H 0.204685 0.786507 0.381722 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5089(3) 0.63924(12) 0.44053(15) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.561919 0.656953 0.476636 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3649(3) 0.64946(11) 0.40572(14) 0.0238(6) Uani 1 1 d . . . . .
C105 C 0.4195(4) 0.86688(13) 0.47051(17) 0.0356(7) Uani 1 1 d . . . . .
H105 H 0.371938 0.857746 0.504097 0.043 Uiso 1 1 calc R U . . .
C120 C 0.5364(3) 0.75874(11) 0.32838(14) 0.0231(6) Uani 1 1 d . . . . .
H120 H 0.473381 0.780326 0.342695 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1044(3) 0.76783(11) 0.28331(15) 0.0251(6) Uani 1 1 d . . . . .
H8 H 0.075597 0.797590 0.261830 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4342(3) 0.58344(11) 0.35882(14) 0.0238(6) Uani 1 1 d . . . . .
H1 H 0.464236 0.583324 0.315614 0.029 Uiso 1 1 calc R U . . .
C26 C -0.1816(3) 0.56320(11) 0.31607(14) 0.0235(6) Uani 1 1 d . . . . .
H26A H -0.185607 0.535267 0.344647 0.035 Uiso 1 1 calc R U . . .
H26B H -0.275103 0.577605 0.302964 0.035 Uiso 1 1 calc R U . . .
H26C H -0.116090 0.587140 0.340111 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2654(3) 0.68679(11) 0.42185(14) 0.0261(6) Uani 1 1 d . . . . .
C34 C 0.1395(3) 0.57335(11) 0.12628(14) 0.0258(6) Uani 1 1 d . . . . .
H34 H 0.051830 0.582049 0.135836 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1430(3) 0.54750(11) 0.06923(15) 0.0270(6) Uani 1 1 d . . . . .
H33 H 0.057922 0.538369 0.040169 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5517(3) 0.60068(12) 0.41239(15) 0.0290(7) Uani 1 1 d . . . . .
H2 H 0.642107 0.586420 0.424317 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4902(3) 0.49561(12) 0.36770(17) 0.0314(7) Uani 1 1 d . . . . .
H27A H 0.457242 0.463180 0.375620 0.047 Uiso 1 1 calc R U . . .
H27B H 0.574959 0.503080 0.401090 0.047 Uiso 1 1 calc R U . . .
H27C H 0.511664 0.496919 0.323637 0.047 Uiso 1 1 calc R U . . .
C117 C 0.9490(3) 0.81288(13) 0.58958(16) 0.0335(7) Uani 1 1 d . . . . .
H117 H 0.976411 0.835095 0.624925 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3761(3) 0.53254(11) 0.37199(14) 0.0247(6) Uani 1 1 d . . . . .
C25 C -0.2334(3) 0.50831(11) 0.21851(15) 0.0253(6) Uani 1 1 d . . . . .
H25A H -0.202059 0.496652 0.179414 0.038 Uiso 1 1 calc R U . . .
H25B H -0.327189 0.522425 0.204984 0.038 Uiso 1 1 calc R U . . .
H25C H -0.236398 0.481276 0.248701 0.038 Uiso 1 1 calc R U . . .
C116 C 0.9829(3) 0.76475(13) 0.59918(15) 0.0330(7) Uani 1 1 d . . . . .
H116 H 1.034692 0.754053 0.640872 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1236(3) 0.70755(11) 0.14149(15) 0.0268(6) Uani 1 1 d . . . . .
H23A H 0.077786 0.698321 0.096353 0.040 Uiso 1 1 calc R U . . .
H23B H 0.195203 0.683569 0.159745 0.040 Uiso 1 1 calc R U . . .
H23C H 0.167678 0.739282 0.140866 0.040 Uiso 1 1 calc R U . . .
C118 C 0.8748(3) 0.82923(12) 0.52847(16) 0.0308(7) Uani 1 1 d . . . . .
H118 H 0.848772 0.862228 0.522284 0.037 Uiso 1 1 calc R U . . .
C110 C 1.0040(4) 0.91817(13) 0.2942(2) 0.0418(9) Uani 1 1 d . . . . .
H110 H 1.056313 0.939466 0.272759 0.050 Uiso 1 1 calc R U . . .
C108 C 0.8433(3) 0.85198(12) 0.28933(16) 0.0307(7) Uani 1 1 d . . . . .
H108 H 0.784210 0.828404 0.264175 0.037 Uiso 1 1 calc R U . . .
C114 C 0.8712(4) 0.74766(12) 0.48680(15) 0.0301(7) Uani 1 1 d . . . . .
H114 H 0.844665 0.725097 0.451814 0.036 Uiso 1 1 calc R U . . .
C112 C 0.9394(4) 0.89048(13) 0.39332(19) 0.0381(8) Uani 1 1 d . . . . .
H112 H 0.946728 0.892944 0.439676 0.046 Uiso 1 1 calc R U . . .
C109 C 0.9201(4) 0.88385(13) 0.25844(19) 0.0393(8) Uani 1 1 d . . . . .
H109 H 0.913836 0.881584 0.212147 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0906(3) 0.75080(11) 0.15726(15) 0.0286(6) Uani 1 1 d . . . . .
H24A H -0.039173 0.781215 0.157607 0.043 Uiso 1 1 calc R U . . .
H24B H -0.160081 0.754099 0.184804 0.043 Uiso 1 1 calc R U . . .
H24C H -0.138312 0.743023 0.111862 0.043 Uiso 1 1 calc R U . . .
C115 C 0.9421(4) 0.73216(12) 0.54876(16) 0.0354(8) Uani 1 1 d . . . . .
H115 H 0.962514 0.698836 0.556286 0.042 Uiso 1 1 calc R U . . .
C103 C 0.4438(4) 0.92028(13) 0.38189(17) 0.0373(8) Uani 1 1 d . . . . .
H103 H 0.412418 0.947646 0.355146 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3446(3) 0.53085(12) 0.44204(15) 0.0304(7) Uani 1 1 d . . . . .
H28A H 0.271388 0.554423 0.445011 0.046 Uiso 1 1 calc R U . . .
H28B H 0.429960 0.538634 0.474852 0.046 Uiso 1 1 calc R U . . .
H28C H 0.312530 0.498416 0.450616 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1527(4) 0.65929(13) 0.45016(16) 0.0354(7) Uani 1 1 d . . . . .
H22A H 0.197990 0.641987 0.490342 0.053 Uiso 1 1 calc R U . . .
H22B H 0.104285 0.636146 0.417281 0.053 Uiso 1 1 calc R U . . .
H22C H 0.084695 0.682383 0.460739 0.053 Uiso 1 1 calc R U . . .
C104 C 0.3755(4) 0.90651(13) 0.43119(18) 0.0384(8) Uani 1 1 d . . . . .
H104 H 0.297212 0.924653 0.437969 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3422(4) 0.72224(13) 0.47393(16) 0.0396(8) Uani 1 1 d . . . . .
H21A H 0.277161 0.747542 0.481379 0.059 Uiso 1 1 calc R U . . .
H21B H 0.420554 0.736908 0.458375 0.059 Uiso 1 1 calc R U . . .
H21C H 0.378048 0.704948 0.515381 0.059 Uiso 1 1 calc R U . . .
C301 C 0.0095(4) 0.44941(14) 0.42064(16) 0.0378(8) Uani 1 1 d . . . . .
H30A H 0.065109 0.433024 0.392381 0.045 Uiso 1 1 calc R U . . .
H30B H 0.017425 0.484678 0.414584 0.045 Uiso 1 1 calc R U . . .
C201 C 0.3146(4) 0.83697(16) 0.2036(2) 0.0477(9) Uani 1 1 d . . . . .
H20A H 0.305373 0.802453 0.214279 0.057 Uiso 1 1 calc R U . . .
H20B H 0.296040 0.856345 0.240917 0.057 Uiso 1 1 calc R U . . .
C111 C 1.0129(4) 0.92199(14) 0.3616(2) 0.0453(9) Uani 1 1 d . . . . .
H111 H 1.069845 0.946370 0.386119 0.054 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 0.0033 0.0016 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -2.00 0.0660
1.00 2.00 2.00 0.0390
-2.00 3.00 -3.00 0.0750
2.00 -3.00 3.00 0.0890
-3.00 1.00 7.00 0.0910
0.00 1.00 -9.00 0.0860
2.00 -1.00 1.00 0.0600
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
C119 P101 C107 110.07(14) . . ?
C119 P101 C113 109.61(13) . . ?
C113 P101 C107 112.19(14) . . ?
C101 P101 C107 107.91(14) . . ?
C101 P101 C119 109.87(14) . . ?
C101 P101 C113 107.12(13) . . ?
O1 Al1 N3 104.23(10) . . ?
O1 Al1 N2 102.80(10) . . ?
O1 Al1 N4 107.97(10) . . ?
O1 Al1 N1 90.05(9) . . ?
N3 Al1 N2 94.16(10) . . ?
N3 Al1 N4 87.10(10) . . ?
N3 Al1 N1 165.33(10) . . ?
N2 Al1 N4 147.90(10) . . ?
N2 Al1 N1 85.79(10) . . ?
N4 Al1 N1 85.26(10) . . ?
C29 O1 Al1 134.23(17) . . ?
C11 N3 Al1 122.66(18) . . ?
C14 N3 Al1 128.37(19) . . ?
C14 N3 C11 106.7(2) . . ?
C16 N2 Al1 122.59(18) . . ?
C16 N2 C19 105.7(2) . . ?
C19 N2 Al1 121.97(19) . . ?
C9 N4 Al1 124.11(18) . . ?
C9 N4 C6 105.8(2) . . ?
C6 N4 Al1 129.8(2) . . ?
C4 N1 Al1 131.3(2) . . ?
C4 N1 C1 108.7(2) . . ?
C1 N1 Al1 119.62(18) . . ?
O1 C29 C30 118.8(2) . . ?
O1 C29 C34 123.2(2) . . ?
C30 C29 C34 117.9(2) . . ?
N2 C16 C15 121.7(2) . . ?
C17 C16 N2 110.1(2) . . ?
C17 C16 C15 128.2(3) . . ?
C31 C32 Br1 119.9(2) . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 Br1 119.5(2) . . ?
N4 C9 C10 122.7(2) . . ?
C8 C9 N4 110.0(2) . . ?
C8 C9 C10 127.3(3) . . ?
N3 C11 C10 123.2(2) . . ?
C12 C11 N3 109.1(2) . . ?
C12 C11 C10 127.8(3) . . ?
C14 C13 H13 126.6 . . ?
C14 C13 C12 106.8(2) . . ?
C12 C13 H13 126.6 . . ?
C16 C15 C14 111.3(2) . . ?
C16 C15 C26 108.9(2) . . ?
C16 C15 C25 109.9(2) . . ?
C14 C15 C26 108.2(2) . . ?
C14 C15 C25 110.5(2) . . ?
C25 C15 C26 108.0(2) . . ?
N2 C19 C20 123.7(3) . . ?
C18 C19 N2 109.8(3) . . ?
C18 C19 C20 125.1(3) . . ?
N3 C14 C15 120.1(2) . . ?
C13 C14 N3 110.2(2) . . ?
C13 C14 C15 129.3(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C108 C107 P101 120.0(2) . . ?
C108 C107 C112 119.8(3) . . ?
C112 C107 P101 119.9(2) . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 106.9(3) . . ?
C18 C17 H17 126.5 . . ?
C124 C119 P101 119.9(2) . . ?
C120 C119 P101 119.8(2) . . ?
C120 C119 C124 120.2(3) . . ?
N4 C6 C5 120.9(3) . . ?
C7 C6 N4 110.6(3) . . ?
C7 C6 C5 128.5(3) . . ?
C19 C18 C17 107.5(3) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
C118 C113 P101 118.8(2) . . ?
C114 C113 P101 121.2(2) . . ?
C114 C113 C118 119.9(3) . . ?
C123 C122 H122 119.4 . . ?
C123 C122 C121 121.1(3) . . ?
C121 C122 H122 119.4 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0(3) . . ?
C124 C123 H123 120.0 . . ?
C11 C12 C13 107.3(2) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 H12 126.4 . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C101 120.3(3) . . ?
C119 C124 H124 120.4 . . ?
C123 C124 C119 119.2(3) . . ?
C123 C124 H124 120.4 . . ?
C106 C101 P101 119.4(2) . . ?
C102 C101 P101 120.9(2) . . ?
C102 C101 C106 119.7(3) . . ?
C9 C10 C23 109.9(2) . . ?
C9 C10 C24 108.4(2) . . ?
C11 C10 C9 111.6(2) . . ?
C11 C10 C23 111.1(2) . . ?
C11 C10 C24 108.3(2) . . ?
C24 C10 C23 107.4(2) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0(3) . . ?
C103 C102 H102 120.0 . . ?
C122 C121 H121 120.4 . . ?
C120 C121 C122 119.3(3) . . ?
C120 C121 H121 120.4 . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.5(3) . . ?
C8 C7 H7 126.7 . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.4(3) . . ?
N1 C4 C3 111.0(3) . . ?
N1 C4 C5 120.5(3) . . ?
C3 C4 C5 128.4(3) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 C106 119.3(3) . . ?
C104 C105 H105 120.3 . . ?
C119 C120 H120 119.9 . . ?
C121 C120 C119 120.1(3) . . ?
C121 C120 H120 119.9 . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
N1 C1 H1 109.9 . . ?
N1 C1 C2 104.1(2) . . ?
N1 C1 C20 108.9(2) . . ?
C2 C1 H1 109.9 . . ?
C2 C1 C20 114.1(2) . . ?
C20 C1 H1 109.9 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 C22 110.2(3) . . ?
C6 C5 C21 110.7(3) . . ?
C4 C5 C6 109.1(2) . . ?
C4 C5 C22 106.9(3) . . ?
C4 C5 C21 110.8(3) . . ?
C21 C5 C22 109.2(3) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
C116 C117 H117 119.7 . . ?
C116 C117 C118 120.5(3) . . ?
C118 C117 H117 119.7 . . ?
C19 C20 C1 111.8(2) . . ?
C19 C20 C27 111.1(3) . . ?
C19 C20 C28 107.5(2) . . ?
C27 C20 C1 107.2(2) . . ?
C27 C20 C28 109.2(2) . . ?
C28 C20 C1 110.1(2) . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C117 C116 H116 119.8 . . ?
C115 C116 C117 120.3(3) . . ?
C115 C116 H116 119.8 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C113 C118 H118 120.5 . . ?
C117 C118 C113 119.0(3) . . ?
C117 C118 H118 120.5 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.1(3) . . ?
C111 C110 H110 120.0 . . ?
C107 C108 H108 120.3 . . ?
C107 C108 C109 119.3(3) . . ?
C109 C108 H108 120.3 . . ?
C113 C114 H114 120.1 . . ?
C113 C114 C115 119.7(3) . . ?
C115 C114 H114 120.1 . . ?
C107 C112 H112 120.1 . . ?
C111 C112 C107 119.9(4) . . ?
C111 C112 H112 120.1 . . ?
C110 C109 C108 120.6(3) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C116 C115 C114 120.4(3) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.6(3) . . ?
C104 C103 H103 120.2 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C105 C104 C103 121.0(3) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl30 C301 H30A 109.4 . . ?
Cl30 C301 H30B 109.4 . . ?
Cl2 C301 Cl30 111.03(19) . . ?
Cl2 C301 H30A 109.4 . . ?
Cl2 C301 H30B 109.4 . . ?
H30A C301 H30B 108.0 . . ?
Cl20 C201 H20A 109.2 . . ?
Cl20 C201 H20B 109.2 . . ?
Cl1 C201 Cl20 112.1(2) . . ?
Cl1 C201 H20A 109.2 . . ?
Cl1 C201 H20B 109.2 . . ?
H20A C201 H20B 107.9 . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.3(4) . . ?
C112 C111 H111 119.8 . . ?
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
Br1 C32 1.912(3) . ?
P101 C107 1.800(3) . ?
P101 C119 1.792(3) . ?
P101 C113 1.798(3) . ?
P101 C101 1.791(3) . ?
Al1 O1 1.791(2) . ?
Al1 N3 1.930(2) . ?
Al1 N2 1.943(3) . ?
Al1 N4 1.949(2) . ?
Al1 N1 2.021(3) . ?
Cl30 C301 1.766(4) . ?
Cl20 C201 1.767(4) . ?
Cl1 C201 1.755(4) . ?
Cl2 C301 1.762(3) . ?
O1 C29 1.343(3) . ?
N3 C11 1.395(4) . ?
N3 C14 1.377(4) . ?
N2 C16 1.394(4) . ?
N2 C19 1.397(4) . ?
N4 C9 1.384(4) . ?
N4 C6 1.391(4) . ?
N1 C4 1.300(4) . ?
N1 C1 1.457(4) . ?
C29 C30 1.394(4) . ?
C29 C34 1.402(4) . ?
C16 C15 1.512(4) . ?
C16 C17 1.370(4) . ?
C32 C31 1.378(4) . ?
C32 C33 1.381(4) . ?
C9 C10 1.522(4) . ?
C9 C8 1.377(4) . ?
C11 C12 1.380(4) . ?
C11 C10 1.513(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C13 C12 1.417(4) . ?
C15 C14 1.513(4) . ?
C15 C26 1.550(4) . ?
C15 C25 1.533(4) . ?
C19 C18 1.366(4) . ?
C19 C20 1.524(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 H31 0.9500 . ?
C107 C108 1.390(4) . ?
C107 C112 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(4) . ?
C119 C124 1.401(4) . ?
C119 C120 1.395(4) . ?
C6 C7 1.369(4) . ?
C6 C5 1.509(4) . ?
C18 H18 0.9500 . ?
C113 C118 1.402(4) . ?
C113 C114 1.389(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.378(4) . ?
C122 C121 1.394(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.390(4) . ?
C12 H12 0.9500 . ?
C106 H106 0.9500 . ?
C106 C101 1.396(4) . ?
C106 C105 1.386(5) . ?
C124 H124 0.9500 . ?
C101 C102 1.389(4) . ?
C10 C23 1.547(4) . ?
C10 C24 1.545(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(5) . ?
C121 H121 0.9500 . ?
C121 C120 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.464(4) . ?
C3 C2 1.326(5) . ?
C4 C5 1.505(4) . ?
C105 H105 0.9500 . ?
C105 C104 1.379(5) . ?
C120 H120 0.9500 . ?
C8 H8 0.9500 . ?
C1 H1 1.0000 . ?
C1 C2 1.494(4) . ?
C1 C20 1.565(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 C22 1.553(4) . ?
C5 C21 1.531(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C2 H2 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C20 1.529(4) . ?
C117 H117 0.9500 . ?
C117 C116 1.378(5) . ?
C117 C118 1.393(5) . ?
C20 C28 1.548(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C116 H116 0.9500 . ?
C116 C115 1.373(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C118 H118 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.365(6) . ?
C110 C111 1.384(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.399(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(4) . ?
C112 H112 0.9500 . ?
C112 C111 1.383(5) . ?
C109 H109 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C115 H115 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.388(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C104 H104 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C111 H111 0.9500 . ?
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
Br1 C32 C31 C30 178.8(2) . . . . ?
Br1 C32 C33 C34 -178.0(2) . . . . ?
P101 C107 C108 C109 175.1(2) . . . . ?
P101 C107 C112 C111 -174.3(3) . . . . ?
P101 C119 C124 C123 176.3(2) . . . . ?
P101 C119 C120 C121 -176.9(2) . . . . ?
P101 C113 C118 C117 -178.8(2) . . . . ?
P101 C113 C114 C115 -179.5(3) . . . . ?
P101 C101 C102 C103 177.5(3) . . . . ?
Al1 O1 C29 C30 -148.9(2) . . . . ?
Al1 O1 C29 C34 33.0(4) . . . . ?
Al1 N3 C11 C12 162.79(19) . . . . ?
Al1 N3 C11 C10 -18.7(3) . . . . ?
Al1 N3 C14 C13 -161.49(19) . . . . ?
Al1 N3 C14 C15 24.7(3) . . . . ?
Al1 N2 C16 C15 -38.9(3) . . . . ?
Al1 N2 C16 C17 144.7(2) . . . . ?
Al1 N2 C19 C18 -144.4(2) . . . . ?
Al1 N2 C19 C20 48.5(3) . . . . ?
Al1 N4 C9 C10 4.8(4) . . . . ?
Al1 N4 C9 C8 -173.39(19) . . . . ?
Al1 N4 C6 C7 173.3(2) . . . . ?
Al1 N4 C6 C5 -8.3(4) . . . . ?
Al1 N1 C4 C3 -168.1(2) . . . . ?
Al1 N1 C4 C5 15.2(4) . . . . ?
Al1 N1 C1 C2 168.38(18) . . . . ?
Al1 N1 C1 C20 -69.6(3) . . . . ?
O1 C29 C30 C31 -176.0(3) . . . . ?
O1 C29 C34 C33 176.8(3) . . . . ?
N3 Al1 O1 C29 -47.1(3) . . . . ?
N3 C11 C12 C13 0.7(3) . . . . ?
N3 C11 C10 C9 -30.1(4) . . . . ?
N3 C11 C10 C23 93.0(3) . . . . ?
N3 C11 C10 C24 -149.3(2) . . . . ?
N2 Al1 O1 C29 50.6(3) . . . . ?
N2 C16 C15 C14 55.5(3) . . . . ?
N2 C16 C15 C26 -63.7(3) . . . . ?
N2 C16 C15 C25 178.2(2) . . . . ?
N2 C16 C17 C18 0.5(3) . . . . ?
N2 C19 C18 C17 -1.8(3) . . . . ?
N2 C19 C20 C1 -46.5(4) . . . . ?
N2 C19 C20 C27 -166.3(3) . . . . ?
N2 C19 C20 C28 74.3(3) . . . . ?
N4 Al1 O1 C29 -138.7(2) . . . . ?
N4 C9 C10 C11 37.2(3) . . . . ?
N4 C9 C10 C23 -86.5(3) . . . . ?
N4 C9 C10 C24 156.4(3) . . . . ?
N4 C9 C8 C7 -1.0(3) . . . . ?
N4 C6 C7 C8 0.2(3) . . . . ?
N4 C6 C5 C4 46.9(4) . . . . ?
N4 C6 C5 C22 -70.2(3) . . . . ?
N4 C6 C5 C21 169.0(3) . . . . ?
N1 Al1 O1 C29 136.3(2) . . . . ?
N1 C4 C5 C6 -50.2(4) . . . . ?
N1 C4 C5 C22 68.9(3) . . . . ?
N1 C4 C5 C21 -172.3(3) . . . . ?
N1 C1 C2 C3 4.1(3) . . . . ?
N1 C1 C20 C19 53.6(3) . . . . ?
N1 C1 C20 C27 175.6(2) . . . . ?
N1 C1 C20 C28 -65.7(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C29 C34 C33 C32 -0.5(5) . . . . ?
C16 N2 C19 C18 2.1(3) . . . . ?
C16 N2 C19 C20 -164.9(3) . . . . ?
C16 C15 C14 N3 -46.5(3) . . . . ?
C16 C15 C14 C13 141.0(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C9 N4 C6 C7 -0.8(3) . . . . ?
C9 N4 C6 C5 177.5(2) . . . . ?
C11 N3 C14 C13 1.3(3) . . . . ?
C11 N3 C14 C15 -172.5(2) . . . . ?
C15 C16 C17 C18 -175.6(3) . . . . ?
C19 N2 C16 C15 174.8(2) . . . . ?
C19 N2 C16 C17 -1.6(3) . . . . ?
C14 N3 C11 C12 -1.2(3) . . . . ?
C14 N3 C11 C10 177.3(2) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C31 C32 C33 C34 1.6(5) . . . . ?
C107 P101 C119 C124 57.4(3) . . . . ?
C107 P101 C119 C120 -125.6(2) . . . . ?
C107 P101 C113 C118 70.1(3) . . . . ?
C107 P101 C113 C114 -112.3(3) . . . . ?
C107 P101 C101 C106 -157.2(2) . . . . ?
C107 P101 C101 C102 25.3(3) . . . . ?
C107 C108 C109 C110 -0.8(5) . . . . ?
C107 C112 C111 C110 -0.8(6) . . . . ?
C17 C16 C15 C14 -128.8(3) . . . . ?
C17 C16 C15 C26 112.0(3) . . . . ?
C17 C16 C15 C25 -6.1(4) . . . . ?
C119 P101 C107 C108 19.3(3) . . . . ?
C119 P101 C107 C112 -166.9(3) . . . . ?
C119 P101 C113 C118 -167.3(2) . . . . ?
C119 P101 C113 C114 10.4(3) . . . . ?
C119 P101 C101 C106 82.8(3) . . . . ?
C119 P101 C101 C102 -94.7(3) . . . . ?
C6 N4 C9 C10 179.3(2) . . . . ?
C6 N4 C9 C8 1.1(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C18 C19 C20 C1 148.4(3) . . . . ?
C18 C19 C20 C27 28.7(4) . . . . ?
C18 C19 C20 C28 -90.7(3) . . . . ?
C113 P101 C107 C108 141.6(2) . . . . ?
C113 P101 C107 C112 -44.6(3) . . . . ?
C113 P101 C119 C124 -66.4(3) . . . . ?
C113 P101 C119 C120 110.5(2) . . . . ?
C113 P101 C101 C106 -36.2(3) . . . . ?
C113 P101 C101 C102 146.3(3) . . . . ?
C113 C114 C115 C116 -1.2(5) . . . . ?
C122 C123 C124 C119 0.3(4) . . . . ?
C122 C121 C120 C119 1.1(4) . . . . ?
C123 C122 C121 C120 -1.5(4) . . . . ?
C12 C11 C10 C9 148.2(3) . . . . ?
C12 C11 C10 C23 -88.7(3) . . . . ?
C12 C11 C10 C24 29.0(4) . . . . ?
C12 C13 C14 N3 -0.9(3) . . . . ?
C12 C13 C14 C15 172.2(3) . . . . ?
C106 C101 C102 C103 -0.1(5) . . . . ?
C106 C105 C104 C103 0.0(6) . . . . ?
C124 C119 C120 C121 0.0(4) . . . . ?
C101 P101 C107 C108 -100.6(3) . . . . ?
C101 P101 C107 C112 73.2(3) . . . . ?
C101 P101 C119 C124 176.1(2) . . . . ?
C101 P101 C119 C120 -6.9(3) . . . . ?
C101 P101 C113 C118 -48.1(3) . . . . ?
C101 P101 C113 C114 129.5(3) . . . . ?
C101 C106 C105 C104 -0.1(5) . . . . ?
C101 C102 C103 C104 0.0(5) . . . . ?
C10 C9 C8 C7 -179.1(3) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C102 C103 C104 C105 0.0(6) . . . . ?
C121 C122 C123 C124 0.8(4) . . . . ?
C7 C6 C5 C4 -135.1(3) . . . . ?
C7 C6 C5 C22 107.9(3) . . . . ?
C7 C6 C5 C21 -12.9(4) . . . . ?
C3 C4 C5 C6 133.7(3) . . . . ?
C3 C4 C5 C22 -107.2(3) . . . . ?
C3 C4 C5 C21 11.6(4) . . . . ?
C4 N1 C1 C2 -5.2(3) . . . . ?
C4 N1 C1 C20 116.8(3) . . . . ?
C4 C3 C2 C1 -1.6(3) . . . . ?
C105 C106 C101 P101 -177.5(3) . . . . ?
C105 C106 C101 C102 0.1(5) . . . . ?
C120 C119 C124 C123 -0.7(4) . . . . ?
C8 C9 C10 C11 -144.9(3) . . . . ?
C8 C9 C10 C23 91.3(3) . . . . ?
C8 C9 C10 C24 -25.8(4) . . . . ?
C1 N1 C4 C3 4.5(3) . . . . ?
C1 N1 C4 C5 -172.2(2) . . . . ?
C26 C15 C14 N3 73.1(3) . . . . ?
C26 C15 C14 C13 -99.3(3) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C34 C29 C30 C31 2.1(4) . . . . ?
C33 C32 C31 C30 -0.8(4) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 174.5(3) . . . . ?
C2 C1 C20 C19 169.4(2) . . . . ?
C2 C1 C20 C27 -68.7(3) . . . . ?
C2 C1 C20 C28 50.0(3) . . . . ?
C117 C116 C115 C114 2.6(5) . . . . ?
C20 C19 C18 C17 165.0(3) . . . . ?
C20 C1 C2 C3 -114.4(3) . . . . ?
C25 C15 C14 N3 -168.9(2) . . . . ?
C25 C15 C14 C13 18.6(4) . . . . ?
C116 C117 C118 C113 -2.1(5) . . . . ?
C118 C113 C114 C115 -1.9(5) . . . . ?
C118 C117 C116 C115 -0.9(5) . . . . ?
C108 C107 C112 C111 -0.5(5) . . . . ?
C114 C113 C118 C117 3.5(5) . . . . ?
C112 C107 C108 C109 1.3(5) . . . . ?
C109 C110 C111 C112 1.3(6) . . . . ?
C111 C110 C109 C108 -0.5(5) . . . . ?
