#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:01:42 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568884.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_1568884
loop_
_publ_author_name
'Chen, Zhikang'
'Zhao, Wuchao'
'Liu, Conglei'
'Jiang, Liuying'
'Fu, Gang'
'Zhang, Yuetao'
'Zhu, Hongping'
_publ_section_title
;
 Phosphonium ylide/organoaluminum-based Lewis pairs for the highly
 efficient living/controlled polymerization of alkyl (meth)acrylates
;
_journal_issue                   19
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2344
_journal_page_last               2354
_journal_paper_doi               10.1039/D3PY00301A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C50 H66 Al O2 P'
_chemical_formula_sum            'C50 H66 Al O2 P'
_chemical_formula_weight         756.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4083(3)
_cell_length_b                   18.0287(4)
_cell_length_c                   28.2153(5)
_cell_measurement_reflns_used    25920
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      73.1780
_cell_measurement_theta_min      3.1820
_cell_volume                     8855.3(3)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         3.133
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7369
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_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)+(0.0479P)²+3.9422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7851
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00301a2.cif
_cod_data_source_block           czk-220215
_cod_depositor_comments
'Adding full bibliography for 1568884--1568888.cif.'
_cod_database_code               1568884
_shelxl_version_number           2013-4
_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   0.823
_shelx_estimated_absorpt_t_min   0.737
_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 Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C27(H27),
  C30(H30), C42(H42), C45(H45)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
P1 P 0.69120(2) 0.54542(2) 0.61945(2) 0.01844(8) Uani 1 1 d . . . . .
Al1 Al 0.55280(2) 0.68692(2) 0.61779(2) 0.01608(9) Uani 1 1 d . . . . .
O1 O 0.49634(5) 0.70478(5) 0.56618(3) 0.01766(17) Uani 1 1 d . . . . .
O2 O 0.48965(5) 0.67365(5) 0.66648(3) 0.01890(18) Uani 1 1 d . . . . .
C1 C 0.59738(7) 0.58082(7) 0.60933(5) 0.0202(2) Uani 1 1 d . . . . .
H1A H 0.5633(10) 0.5504(9) 0.6297(6) 0.035(4) Uiso 1 1 d . . . . .
H1B H 0.5880(10) 0.5706(10) 0.5748(6) 0.037(4) Uiso 1 1 d . . . . .
C2 C 0.62532(7) 0.77071(7) 0.62269(4) 0.0222(3) Uani 1 1 d . . . . .
H2A H 0.6311 0.7941 0.5916 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.6753 0.7525 0.6336 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.6055 0.8071 0.6454 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.72548(7) 0.49079(7) 0.56990(4) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.80375(8) 0.48309(8) 0.56038(5) 0.0256(3) Uani 1 1 d . . . . .
H4 H 0.8403 0.5115 0.5776 0.031 Uiso 1 1 calc R . . . .
C5 C 0.82823(8) 0.43368(8) 0.52561(5) 0.0308(3) Uani 1 1 d . . . . .
H5 H 0.8815 0.4282 0.5193 0.037 Uiso 1 1 calc R . . . .
C6 C 0.77512(9) 0.39260(8) 0.50029(5) 0.0325(3) Uani 1 1 d . . . . .
H6 H 0.7920 0.3591 0.4765 0.039 Uiso 1 1 calc R . . . .
C7 C 0.69738(9) 0.40008(8) 0.50952(5) 0.0339(3) Uani 1 1 d . . . . .
H7 H 0.6610 0.3717 0.4921 0.041 Uiso 1 1 calc R . . . .
C8 C 0.67280(8) 0.44912(8) 0.54428(5) 0.0289(3) Uani 1 1 d . . . . .
H8 H 0.6195 0.4542 0.5506 0.035 Uiso 1 1 calc R . . . .
C9 C 0.68913(7) 0.48175(7) 0.66924(4) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.74121(8) 0.42319(8) 0.67070(5) 0.0310(3) Uani 1 1 d . . . . .
H10 H 0.7776 0.4171 0.6459 0.037 Uiso 1 1 calc R . . . .
C11 C 0.74010(10) 0.37381(9) 0.70826(5) 0.0375(4) Uani 1 1 d . . . . .
H11 H 0.7760 0.3341 0.7091 0.045 Uiso 1 1 calc R . . . .
C12 C 0.68755(9) 0.38162(8) 0.74430(5) 0.0322(3) Uani 1 1 d . . . . .
H12 H 0.6873 0.3475 0.7700 0.039 Uiso 1 1 calc R . . . .
C13 C 0.63522(9) 0.43909(8) 0.74306(5) 0.0336(3) Uani 1 1 d . . . . .
H13 H 0.5987 0.4444 0.7679 0.040 Uiso 1 1 calc R . . . .
C14 C 0.63571(8) 0.48936(8) 0.70558(5) 0.0282(3) Uani 1 1 d . . . . .
H14 H 0.5996 0.5288 0.7048 0.034 Uiso 1 1 calc R . . . .
C15 C 0.76455(7) 0.61417(7) 0.63059(5) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.79326(7) 0.62526(7) 0.67627(5) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.7772 0.5940 0.7015 0.030 Uiso 1 1 calc R . . . .
C17 C 0.84529(8) 0.68207(8) 0.68471(5) 0.0314(3) Uani 1 1 d . . . . .
H17 H 0.8643 0.6901 0.7159 0.038 Uiso 1 1 calc R . . . .
C18 C 0.86957(8) 0.72696(8) 0.64790(6) 0.0339(3) Uani 1 1 d . . . . .
H18 H 0.9040 0.7667 0.6541 0.041 Uiso 1 1 calc R . . . .
C19 C 0.84402(8) 0.71430(8) 0.60194(6) 0.0315(3) Uani 1 1 d . . . . .
H19 H 0.8626 0.7439 0.5766 0.038 Uiso 1 1 calc R . . . .
C20 C 0.79139(7) 0.65843(8) 0.59329(5) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.7734 0.6501 0.5620 0.032 Uiso 1 1 calc R . . . .
C21 C 0.49524(6) 0.75596(7) 0.53064(4) 0.0172(2) Uani 1 1 d . . . . .
C22 C 0.53717(7) 0.74387(7) 0.48784(4) 0.0186(2) Uani 1 1 d . . . . .
C23 C 0.57955(7) 0.67084(7) 0.47704(4) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.60559(8) 0.66530(8) 0.42481(5) 0.0280(3) Uani 1 1 d . . . . .
H24A H 0.5608 0.6702 0.4040 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.6302 0.6171 0.4194 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.6423 0.7051 0.4179 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.65276(7) 0.66666(7) 0.50719(4) 0.0233(3) Uani 1 1 d . . . . .
H25A H 0.6882 0.7061 0.4975 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.6774 0.6183 0.5026 0.035 Uiso 1 1 calc GR . . . .
H25C H 0.6395 0.6729 0.5407 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.52653(8) 0.60383(7) 0.48515(5) 0.0253(3) Uani 1 1 d . . . . .
H26A H 0.5053 0.6059 0.5173 0.038 Uiso 1 1 calc GR . . . .
H26B H 0.5560 0.5579 0.4813 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.4845 0.6049 0.4621 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.53999(7) 0.80075(7) 0.45429(4) 0.0209(2) Uani 1 1 d . . . . .
H27 H 0.5693 0.7932 0.4263 0.025 Uiso 1 1 calc R . . . .
C28 C 0.50209(7) 0.86751(7) 0.45987(4) 0.0227(3) Uani 1 1 d . . . . .
C29 C 0.50620(9) 0.92699(8) 0.42220(5) 0.0299(3) Uani 1 1 d . . . . .
H29A H 0.4688 0.9162 0.3972 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.5580 0.9281 0.4086 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.4945 0.9753 0.4364 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.45571(7) 0.87550(7) 0.49955(4) 0.0213(3) Uani 1 1 d . . . . .
H30 H 0.4273 0.9202 0.5032 0.026 Uiso 1 1 calc R . . . .
C31 C 0.44885(7) 0.82081(7) 0.53442(4) 0.0188(2) Uani 1 1 d . . . . .
C32 C 0.38648(7) 0.83000(7) 0.57280(4) 0.0206(2) Uani 1 1 d . . . . .
C33 C 0.33849(8) 0.90092(7) 0.56584(5) 0.0280(3) Uani 1 1 d . . . . .
H33A H 0.3714 0.9445 0.5702 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.2967 0.9020 0.5891 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.3169 0.9014 0.5338 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.33090(7) 0.76434(7) 0.56827(5) 0.0235(3) Uani 1 1 d . . . . .
H34A H 0.3080 0.7643 0.5365 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.2903 0.7689 0.5921 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.3590 0.7179 0.5732 0.035 Uiso 1 1 calc GR . . . .
C35 C 0.42035(8) 0.83369(8) 0.62305(4) 0.0268(3) Uani 1 1 d . . . . .
H35A H 0.4403 0.7848 0.6320 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.3802 0.8486 0.6455 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.4622 0.8700 0.6238 0.040 Uiso 1 1 calc GR . . . .
C36 C 0.47529(7) 0.62833(7) 0.70375(4) 0.0184(2) Uani 1 1 d . . . . .
C37 C 0.41826(7) 0.57144(7) 0.69998(4) 0.0214(3) Uani 1 1 d . . . . .
C38 C 0.35864(8) 0.56920(8) 0.65945(5) 0.0256(3) Uani 1 1 d . . . . .
C39 C 0.39514(8) 0.55730(8) 0.61036(5) 0.0275(3) Uani 1 1 d . . . . .
H39A H 0.4253 0.6012 0.6017 0.041 Uiso 1 1 calc GR . . . .
H39B H 0.3546 0.5494 0.5868 0.041 Uiso 1 1 calc GR . . . .
H39C H 0.4288 0.5137 0.6113 0.041 Uiso 1 1 calc GR . . . .
C40 C 0.31361(8) 0.64256(9) 0.66124(5) 0.0310(3) Uani 1 1 d . . . . .
H40A H 0.2865 0.6463 0.6916 0.047 Uiso 1 1 calc GR . . . .
H40B H 0.2763 0.6439 0.6352 0.047 Uiso 1 1 calc GR . . . .
H40C H 0.3493 0.6843 0.6581 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.29966(9) 0.50636(9) 0.66595(5) 0.0377(4) Uani 1 1 d . . . . .
H41A H 0.3261 0.4584 0.6653 0.057 Uiso 1 1 calc GR . . . .
H41B H 0.2619 0.5083 0.6402 0.057 Uiso 1 1 calc GR . . . .
H41C H 0.2734 0.5124 0.6964 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.41160(8) 0.52025(7) 0.73680(4) 0.0240(3) Uani 1 1 d . . . . .
H42 H 0.3759 0.4807 0.7335 0.029 Uiso 1 1 calc R . . . .
C43 C 0.45483(8) 0.52445(7) 0.77804(4) 0.0245(3) Uani 1 1 d . . . . .
C44 C 0.44558(10) 0.46812(8) 0.81709(5) 0.0340(3) Uani 1 1 d . . . . .
H44A H 0.4016 0.4817 0.8370 0.051 Uiso 1 1 calc GR . . . .
H44B H 0.4923 0.4670 0.8365 0.051 Uiso 1 1 calc GR . . . .
H44C H 0.4369 0.4190 0.8032 0.051 Uiso 1 1 calc GR . . . .
C45 C 0.50344(7) 0.58443(7) 0.78311(4) 0.0228(3) Uani 1 1 d . . . . .
H45 H 0.5311 0.5895 0.8120 0.027 Uiso 1 1 calc R . . . .
C46 C 0.51395(7) 0.63810(7) 0.74787(4) 0.0199(2) Uani 1 1 d . . . . .
C47 C 0.56767(7) 0.70375(7) 0.75879(4) 0.0223(3) Uani 1 1 d . . . . .
C48 C 0.64506(8) 0.69033(8) 0.73457(5) 0.0273(3) Uani 1 1 d . . . . .
H48A H 0.6673 0.6439 0.7463 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.6799 0.7315 0.7417 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.6375 0.6870 0.7002 0.041 Uiso 1 1 calc GR . . . .
C49 C 0.58501(8) 0.71102(8) 0.81236(5) 0.0295(3) Uani 1 1 d . . . . .
H49A H 0.5366 0.7135 0.8300 0.044 Uiso 1 1 calc GR . . . .
H49B H 0.6148 0.7563 0.8180 0.044 Uiso 1 1 calc GR . . . .
H49C H 0.6146 0.6679 0.8230 0.044 Uiso 1 1 calc GR . . . .
C50 C 0.53136(8) 0.77805(7) 0.74382(5) 0.0266(3) Uani 1 1 d . . . . .
H50A H 0.5208 0.7773 0.7097 0.040 Uiso 1 1 calc GR . . . .
H50B H 0.5669 0.8186 0.7510 0.040 Uiso 1 1 calc GR . . . .
H50C H 0.4832 0.7855 0.7612 0.040 Uiso 1 1 calc GR . . . .
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'
O O 0.0492 0.0322 '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
C1 P1 C3 111.97(6) . . ?
C1 P1 C9 109.48(6) . . ?
C1 P1 C15 115.54(6) . . ?
C3 P1 C9 105.08(6) . . ?
C15 P1 C3 105.92(6) . . ?
C15 P1 C9 108.26(6) . . ?
O1 Al1 C1 106.13(5) . . ?
O1 Al1 C2 105.73(5) . . ?
O2 Al1 O1 108.32(4) . . ?
O2 Al1 C1 101.30(5) . . ?
O2 Al1 C2 116.42(5) . . ?
C2 Al1 C1 118.28(5) . . ?
C21 O1 Al1 136.86(7) . . ?
C36 O2 Al1 142.75(8) . . ?
P1 C1 Al1 130.96(7) . . ?
P1 C1 H1A 105.0(10) . . ?
P1 C1 H1B 103.9(10) . . ?
Al1 C1 H1A 102.7(10) . . ?
Al1 C1 H1B 102.7(10) . . ?
H1A C1 H1B 111.3(14) . . ?
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 . . ?
C4 C3 P1 121.62(10) . . ?
C8 C3 P1 118.58(10) . . ?
C8 C3 C4 119.39(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.88(13) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(13) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.26(13) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.75(14) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.58(13) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 119.33(10) . . ?
C14 C9 P1 121.43(10) . . ?
C14 C9 C10 119.23(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.09(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.64(13) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.82(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.25(13) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.97(12) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 120.77(10) . . ?
C16 C15 C20 119.49(12) . . ?
C20 C15 P1 119.72(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.83(13) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.17(13) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.45(13) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.76(14) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.20(13) . . ?
C19 C20 H20 119.9 . . ?
O1 C21 C22 120.78(10) . . ?
O1 C21 C31 120.55(10) . . ?
C31 C21 C22 118.58(11) . . ?
C21 C22 C23 122.88(10) . . ?
C27 C22 C21 118.64(11) . . ?
C27 C22 C23 118.48(10) . . ?
C22 C23 C24 112.62(10) . . ?
C25 C23 C22 109.29(10) . . ?
C25 C23 C24 106.37(10) . . ?
C25 C23 C26 112.19(10) . . ?
C26 C23 C22 110.78(10) . . ?
C26 C23 C24 105.51(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27 118.5 . . ?
C28 C27 C22 123.06(11) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 121.01(12) . . ?
C27 C28 C30 117.40(11) . . ?
C30 C28 C29 121.42(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30 118.5 . . ?
C28 C30 C31 122.97(12) . . ?
C31 C30 H30 118.5 . . ?
C21 C31 C32 122.66(11) . . ?
C30 C31 C21 118.53(11) . . ?
C30 C31 C32 118.59(11) . . ?
C33 C32 C31 112.43(10) . . ?
C34 C32 C31 107.61(10) . . ?
C34 C32 C33 106.73(10) . . ?
C34 C32 C35 110.63(11) . . ?
C35 C32 C31 112.48(10) . . ?
C35 C32 C33 106.84(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C37 120.15(11) . . ?
O2 C36 C46 121.05(11) . . ?
C46 C36 C37 118.74(11) . . ?
C36 C37 C38 122.67(11) . . ?
C42 C37 C36 118.45(11) . . ?
C42 C37 C38 118.58(11) . . ?
C39 C38 C37 113.12(11) . . ?
C39 C38 C41 106.25(11) . . ?
C40 C38 C37 107.20(11) . . ?
C40 C38 C39 111.08(11) . . ?
C40 C38 C41 106.78(12) . . ?
C41 C38 C37 112.28(11) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42 118.5 . . ?
C43 C42 C37 122.92(12) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C44 121.21(13) . . ?
C45 C43 C42 117.53(12) . . ?
C45 C43 C44 121.16(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 118.4 . . ?
C43 C45 C46 123.22(12) . . ?
C46 C45 H45 118.4 . . ?
C36 C46 C47 123.81(11) . . ?
C45 C46 C36 118.24(11) . . ?
C45 C46 C47 117.94(11) . . ?
C46 C47 C49 112.29(10) . . ?
C46 C47 C50 111.37(10) . . ?
C48 C47 C46 108.90(10) . . ?
C48 C47 C49 106.15(11) . . ?
C48 C47 C50 112.11(11) . . ?
C50 C47 C49 105.92(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
P1 C1 1.7767(12) . ?
P1 C3 1.8113(12) . ?
P1 C9 1.8144(13) . ?
P1 C15 1.8071(13) . ?
Al1 O1 1.7862(8) . ?
Al1 O2 1.7756(9) . ?
Al1 C1 2.0780(13) . ?
Al1 C2 1.9735(13) . ?
O1 C21 1.3629(14) . ?
O2 C36 1.3550(14) . ?
C1 H1A 0.991(18) . ?
C1 H1B 1.005(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.3956(18) . ?
C3 C8 1.3886(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3919(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3922(18) . ?
C9 C14 1.3911(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3968(18) . ?
C15 C20 1.4011(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3832(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.4277(16) . ?
C21 C31 1.4248(17) . ?
C22 C23 1.5397(17) . ?
C22 C27 1.3964(17) . ?
C23 C24 1.5450(16) . ?
C23 C25 1.5341(17) . ?
C23 C26 1.5374(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.3817(18) . ?
C28 C29 1.5116(17) . ?
C28 C30 1.3878(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.3980(17) . ?
C31 C32 1.5426(16) . ?
C32 C33 1.5399(17) . ?
C32 C34 1.5341(17) . ?
C32 C35 1.5368(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.4313(18) . ?
C36 C46 1.4260(17) . ?
C37 C38 1.5446(18) . ?
C37 C42 1.3947(18) . ?
C38 C39 1.5391(18) . ?
C38 C40 1.538(2) . ?
C38 C41 1.5399(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.3877(19) . ?
C43 C44 1.5072(18) . ?
C43 C45 1.3806(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.3995(17) . ?
C46 C47 1.5396(17) . ?
C47 C48 1.5299(18) . ?
C47 C49 1.5469(17) . ?
C47 C50 1.5403(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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
P1 C3 C4 C5 172.27(10) . . . . ?
P1 C3 C8 C7 -172.71(11) . . . . ?
P1 C9 C10 C11 -179.57(12) . . . . ?
P1 C9 C14 C13 179.39(11) . . . . ?
P1 C15 C16 C17 -175.13(10) . . . . ?
P1 C15 C20 C19 175.99(10) . . . . ?
Al1 O1 C21 C22 90.71(13) . . . . ?
Al1 O1 C21 C31 -92.71(13) . . . . ?
Al1 O2 C36 C37 -97.53(15) . . . . ?
Al1 O2 C36 C46 85.12(16) . . . . ?
O1 Al1 O2 C36 132.70(13) . . . . ?
O1 C21 C22 C23 5.70(17) . . . . ?
O1 C21 C22 C27 -174.23(10) . . . . ?
O1 C21 C31 C30 173.25(10) . . . . ?
O1 C21 C31 C32 -12.29(17) . . . . ?
O2 Al1 O1 C21 130.60(11) . . . . ?
O2 C36 C37 C38 -14.12(17) . . . . ?
O2 C36 C37 C42 172.26(11) . . . . ?
O2 C36 C46 C45 -172.59(11) . . . . ?
O2 C36 C46 C47 6.44(18) . . . . ?
C1 P1 C3 C4 153.40(11) . . . . ?
C1 P1 C3 C8 -33.96(12) . . . . ?
C1 P1 C9 C10 150.10(11) . . . . ?
C1 P1 C9 C14 -28.72(13) . . . . ?
C1 P1 C15 C16 105.36(11) . . . . ?
C1 P1 C15 C20 -72.75(12) . . . . ?
C1 Al1 O1 C21 -121.30(11) . . . . ?
C1 Al1 O2 C36 21.31(14) . . . . ?
C2 Al1 O1 C21 5.13(12) . . . . ?
C2 Al1 O2 C36 -108.39(13) . . . . ?
C3 P1 C1 Al1 -131.81(9) . . . . ?
C3 P1 C9 C10 29.68(12) . . . . ?
C3 P1 C9 C14 -149.14(11) . . . . ?
C3 P1 C15 C16 -130.06(10) . . . . ?
C3 P1 C15 C20 51.83(11) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C3 C8 C7 0.1(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C3 0.0(2) . . . . ?
C8 C3 C4 C5 -0.3(2) . . . . ?
C9 P1 C1 Al1 112.06(9) . . . . ?
C9 P1 C3 C4 -87.84(12) . . . . ?
C9 P1 C3 C8 84.80(11) . . . . ?
C9 P1 C15 C16 -17.79(12) . . . . ?
C9 P1 C15 C20 164.10(10) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C9 C14 C13 0.6(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C9 -0.1(2) . . . . ?
C14 C9 C10 C11 -0.7(2) . . . . ?
C15 P1 C1 Al1 -10.44(11) . . . . ?
C15 P1 C3 C4 26.63(12) . . . . ?
C15 P1 C3 C8 -160.72(11) . . . . ?
C15 P1 C9 C10 -83.16(12) . . . . ?
C15 P1 C9 C14 98.03(12) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C16 C15 C20 C19 -2.14(19) . . . . ?
C16 C17 C18 C19 -2.0(2) . . . . ?
C17 C18 C19 C20 2.8(2) . . . . ?
C18 C19 C20 C15 -0.7(2) . . . . ?
C20 C15 C16 C17 2.98(19) . . . . ?
C21 C22 C23 C24 167.83(11) . . . . ?
C21 C22 C23 C25 -74.18(14) . . . . ?
C21 C22 C23 C26 49.93(15) . . . . ?
C21 C22 C27 C28 -2.08(18) . . . . ?
C21 C31 C32 C33 -173.56(11) . . . . ?
C21 C31 C32 C34 -56.32(14) . . . . ?
C21 C31 C32 C35 65.78(15) . . . . ?
C22 C21 C31 C30 -10.10(16) . . . . ?
C22 C21 C31 C32 164.36(11) . . . . ?
C22 C27 C28 C29 -179.25(12) . . . . ?
C22 C27 C28 C30 -3.96(18) . . . . ?
C23 C22 C27 C28 177.99(11) . . . . ?
C27 C22 C23 C24 -12.25(16) . . . . ?
C27 C22 C23 C25 105.75(12) . . . . ?
C27 C22 C23 C26 -130.15(12) . . . . ?
C27 C28 C30 C31 2.91(18) . . . . ?
C28 C30 C31 C21 4.14(18) . . . . ?
C28 C30 C31 C32 -170.54(11) . . . . ?
C29 C28 C30 C31 178.17(12) . . . . ?
C30 C31 C32 C33 0.89(15) . . . . ?
C30 C31 C32 C34 118.14(12) . . . . ?
C30 C31 C32 C35 -119.77(12) . . . . ?
C31 C21 C22 C23 -170.94(10) . . . . ?
C31 C21 C22 C27 9.13(16) . . . . ?
C36 C37 C38 C39 64.65(16) . . . . ?
C36 C37 C38 C40 -58.13(15) . . . . ?
C36 C37 C38 C41 -175.10(12) . . . . ?
C36 C37 C42 C43 3.68(19) . . . . ?
C36 C46 C47 C48 -77.20(14) . . . . ?
C36 C46 C47 C49 165.53(11) . . . . ?
C36 C46 C47 C50 46.93(15) . . . . ?
C37 C36 C46 C45 10.02(17) . . . . ?
C37 C36 C46 C47 -170.94(11) . . . . ?
C37 C42 C43 C44 179.72(12) . . . . ?
C37 C42 C43 C45 3.30(19) . . . . ?
C38 C37 C42 C43 -170.21(12) . . . . ?
C42 C37 C38 C39 -121.74(13) . . . . ?
C42 C37 C38 C40 115.48(13) . . . . ?
C42 C37 C38 C41 -1.49(17) . . . . ?
C42 C43 C45 C46 -3.62(19) . . . . ?
C43 C45 C46 C36 -3.07(18) . . . . ?
C43 C45 C46 C47 177.84(12) . . . . ?
C44 C43 C45 C46 179.96(12) . . . . ?
C45 C46 C47 C48 101.84(12) . . . . ?
C45 C46 C47 C49 -15.42(16) . . . . ?
C45 C46 C47 C50 -134.03(12) . . . . ?
C46 C36 C37 C38 163.29(11) . . . . ?
C46 C36 C37 C42 -10.33(17) . . . . ?
