# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_czk-220215
_database_code_depnum_ccdc_archive 'CCDC 2232557'
loop_
_audit_author_name
_audit_author_address
'kang chenzhi'
;College of Chemisitry Chemical Engineering, Xiamen University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H66 Al O2 P'
_chemical_formula_sum            'C50 H66 Al O2 P'
_chemical_formula_weight         756.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   17.4083(3)
_cell_length_b                   18.0287(4)
_cell_length_c                   28.2153(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8855.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25920
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      73.1780
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_correction_T_min  0.7369
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7851
_reflns_number_total             8359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czk-210803
_database_code_depnum_ccdc_archive 'CCDC 2232559'
loop_
_audit_author_name
_audit_author_address
'kang chenzhi'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H70 Al O2 P, C7 H8'
_chemical_formula_sum            'C59 H78 Al O2 P'
_chemical_formula_weight         877.16
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8537(3)
_cell_length_b                   15.5489(2)
_cell_length_c                   18.2578(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1110(10)
_cell_angle_gamma                90
_cell_volume                     5212.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.86517
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60880
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.931
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8438
_reflns_number_total             8966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8966
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.062
_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)+(0.0700P)²+5.8759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          
;
 ?
;
_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. Rigid bond restraints
 C53, C54, C55, C56, C57, C58, C59, C53A, C54A, C55A, C56A, C57A, C58A, C59A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C53A
\\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A: within 14A
with sigma of 0.02 and sigma for terminal atoms of 0.02
4. Others
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=1-FVAR(1)
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=Sof(C58)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.c Me refined with riding coordinates:
 C59(H59A,H59B,H59C), C59A(H59D,H59E,H59F)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C29(H29),
  C32(H32), C44(H44), C47(H47), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A)
5.e Fitted hexagon refined as free rotating group:
 C53(C54,C55,C56,C57,C58), C53A(C54A,C55A,C56A,C57A,C58A)
5.f Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.71244(3) 0.43485(3) 0.53218(3) 0.01845(13) Uani 1 1 d . . . . .
Al1 Al 0.74325(3) 0.42819(3) 0.35685(3) 0.01738(14) Uani 1 1 d . . . . .
O1 O 0.67597(7) 0.42576(9) 0.27246(7) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.81051(7) 0.50659(8) 0.35178(7) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.69696(10) 0.48181(13) 0.44081(10) 0.0193(4) Uani 1 1 d . . . . .
H1 H 0.7204 0.5397 0.4500 0.023 Uiso 1 1 calc R . . . .
C2 C 0.61524(11) 0.50272(14) 0.40720(11) 0.0251(4) Uani 1 1 d . . . . .
H2A H 0.6098 0.5171 0.3534 0.030 Uiso 1 1 calc R . . . .
H2B H 0.5867 0.4497 0.4095 0.030 Uiso 1 1 calc R . . . .
C3 C 0.58095(13) 0.57523(17) 0.44365(13) 0.0368(6) Uani 1 1 d . . . . .
H3A H 0.5327 0.5887 0.4125 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.6120 0.6264 0.4482 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.5761 0.5572 0.4937 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.68614(11) 0.50674(13) 0.60025(10) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.71996(12) 0.58744(14) 0.60921(12) 0.0298(5) Uani 1 1 d . . . . .
H5 H 0.7558 0.6010 0.5819 0.036 Uiso 1 1 calc R . . . .
C6 C 0.70137(14) 0.64752(15) 0.65763(13) 0.0360(5) Uani 1 1 d . . . . .
H6 H 0.7248 0.7020 0.6638 0.043 Uiso 1 1 calc R . . . .
C7 C 0.64860(14) 0.62845(15) 0.69709(13) 0.0368(5) Uani 1 1 d . . . . .
H7 H 0.6350 0.6704 0.7292 0.044 Uiso 1 1 calc R . . . .
C8 C 0.61569(13) 0.54847(15) 0.68983(12) 0.0336(5) Uani 1 1 d . . . . .
H8 H 0.5799 0.5354 0.7173 0.040 Uiso 1 1 calc R . . . .
C9 C 0.63493(12) 0.48707(14) 0.64227(11) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.6132 0.4317 0.6384 0.032 Uiso 1 1 calc R . . . .
C10 C 0.66529(10) 0.33425(13) 0.53316(10) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.58928(10) 0.33203(13) 0.52246(10) 0.0216(4) Uani 1 1 d . . . . .
H11 H 0.5620 0.3839 0.5135 0.026 Uiso 1 1 calc R . . . .
C12 C 0.55387(11) 0.25444(14) 0.52497(11) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.5024 0.2534 0.5181 0.030 Uiso 1 1 calc R . . . .
C13 C 0.59311(12) 0.17823(14) 0.53742(11) 0.0269(4) Uani 1 1 d . . . . .
H13 H 0.5688 0.1252 0.5401 0.032 Uiso 1 1 calc R . . . .
C14 C 0.66821(12) 0.17994(14) 0.54597(11) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.6950 0.1277 0.5532 0.032 Uiso 1 1 calc R . . . .
C15 C 0.70423(11) 0.25705(13) 0.54401(11) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.7556 0.2576 0.5501 0.028 Uiso 1 1 calc R . . . .
C16 C 0.80767(10) 0.41646(13) 0.57344(11) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.86197(11) 0.43633(13) 0.53624(12) 0.0245(4) Uani 1 1 d . . . . .
H17 H 0.8496 0.4596 0.4869 0.029 Uiso 1 1 calc R . . . .
C18 C 0.93441(12) 0.42223(15) 0.57112(13) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.9716 0.4364 0.5457 0.040 Uiso 1 1 calc R . . . .
C19 C 0.95279(12) 0.38769(15) 0.64273(13) 0.0347(5) Uani 1 1 d . . . . .
H19 H 1.0024 0.3773 0.6661 0.042 Uiso 1 1 calc R . . . .
C20 C 0.89888(12) 0.36824(15) 0.68031(13) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.9116 0.3447 0.7296 0.041 Uiso 1 1 calc R . . . .
C21 C 0.82634(12) 0.38287(15) 0.64639(12) 0.0302(5) Uani 1 1 d . . . . .
H21 H 0.7894 0.3701 0.6726 0.036 Uiso 1 1 calc R . . . .
C22 C 0.78785(11) 0.31497(13) 0.38773(11) 0.0246(4) Uani 1 1 d . . . . .
H22A H 0.8035 0.2885 0.3453 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.7521 0.2777 0.4034 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.8301 0.3226 0.4298 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.84299(10) 0.55708(13) 0.30829(11) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.87872(10) 0.52122(14) 0.25442(11) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.90208(12) 0.42585(14) 0.25464(13) 0.0293(5) Uani 1 1 d . . . . .
C26 C 0.96200(14) 0.41317(18) 0.21036(16) 0.0446(6) Uani 1 1 d . . . . .
H26A H 0.9419 0.4248 0.1569 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.9798 0.3538 0.2165 0.067 Uiso 1 1 calc GR . . . .
H26C H 1.0023 0.4528 0.2295 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.83752(12) 0.36945(15) 0.21615(13) 0.0328(5) Uani 1 1 d . . . . .
H27A H 0.7965 0.3790 0.2399 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.8519 0.3088 0.2212 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.8229 0.3845 0.1627 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.93615(12) 0.39564(15) 0.33536(13) 0.0329(5) Uani 1 1 d . . . . .
H28A H 0.9823 0.4258 0.3542 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.9451 0.3335 0.3353 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.9027 0.4083 0.3680 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.89454(11) 0.57601(15) 0.19969(12) 0.0301(5) Uani 1 1 d . . . . .
H29 H 0.9147 0.5521 0.1610 0.036 Uiso 1 1 calc R . . . .
C30 C 0.88211(12) 0.66389(16) 0.19933(12) 0.0319(5) Uani 1 1 d . . . . .
C31 C 0.89382(16) 0.7205(2) 0.13565(15) 0.0491(7) Uani 1 1 d . . . . .
H31A H 0.8516 0.7161 0.0932 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.9376 0.7017 0.1198 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.8999 0.7803 0.1528 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.86111(11) 0.69845(14) 0.26083(12) 0.0290(5) Uani 1 1 d . . . . .
H32 H 0.8582 0.7592 0.2645 0.035 Uiso 1 1 calc R . . . .
C33 C 0.84404(11) 0.64824(13) 0.31774(11) 0.0241(4) Uani 1 1 d . . . . .
C34 C 0.83319(13) 0.69433(14) 0.38976(12) 0.0306(5) Uani 1 1 d . . . . .
C35 C 0.87411(15) 0.64658(18) 0.45910(13) 0.0444(6) Uani 1 1 d . . . . .
H35A H 0.8564 0.5872 0.4577 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.8660 0.6752 0.5043 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.9263 0.6465 0.4600 0.067 Uiso 1 1 calc GR . . . .
C36 C 0.75263(15) 0.70200(19) 0.39323(14) 0.0461(7) Uani 1 1 d . . . . .
H36A H 0.7267 0.7375 0.3513 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.7492 0.7288 0.4409 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.7307 0.6446 0.3898 0.069 Uiso 1 1 calc GR . . . .
C37 C 0.8610(3) 0.7869(2) 0.39334(19) 0.0762(12) Uani 1 1 d . . . . .
H37A H 0.9133 0.7868 0.3950 0.114 Uiso 1 1 calc GR . . . .
H37B H 0.8524 0.8149 0.4386 0.114 Uiso 1 1 calc GR . . . .
H37C H 0.8351 0.8183 0.3487 0.114 Uiso 1 1 calc GR . . . .
C38 C 0.60867(10) 0.42211(14) 0.22613(11) 0.0234(4) Uani 1 1 d . . . . .
C39 C 0.56518(11) 0.34654(15) 0.22209(11) 0.0277(5) Uani 1 1 d . . . . .
C40 C 0.59352(12) 0.26203(15) 0.26153(11) 0.0291(5) Uani 1 1 d . . . . .
C41 C 0.54056(14) 0.18638(18) 0.23853(13) 0.0415(6) Uani 1 1 d . . . . .
H41A H 0.4950 0.1983 0.2539 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.5625 0.1337 0.2632 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.5304 0.1789 0.1838 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.60235(13) 0.27212(16) 0.34686(12) 0.0338(5) Uani 1 1 d . . . . .
H42A H 0.6351 0.3204 0.3649 0.051 Uiso 1 1 calc GR . . . .
H42B H 0.6229 0.2192 0.3722 0.051 Uiso 1 1 calc GR . . . .
H42C H 0.5547 0.2832 0.3579 0.051 Uiso 1 1 calc GR . . . .
C43 C 0.66446(12) 0.23476(14) 0.23984(12) 0.0282(5) Uani 1 1 d . . . . .
H43A H 0.6543 0.2213 0.1860 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.6844 0.1838 0.2689 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.6999 0.2818 0.2508 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.49342(12) 0.34969(18) 0.17939(12) 0.0356(6) Uani 1 1 d . . . . .
H44 H 0.4637 0.3001 0.1781 0.043 Uiso 1 1 calc R . . . .
C45 C 0.46392(12) 0.42098(19) 0.13925(12) 0.0393(6) Uani 1 1 d . . . . .
C46 C 0.38500(13) 0.4225(3) 0.09663(15) 0.0602(9) Uani 1 1 d . . . . .
H46A H 0.3535 0.4285 0.1323 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.3734 0.3688 0.0684 0.090 Uiso 1 1 calc GR . . . .
H46C H 0.3771 0.4712 0.0617 0.090 Uiso 1 1 calc GR . . . .
C47 C 0.50934(12) 0.49064(18) 0.13787(12) 0.0357(6) Uani 1 1 d . . . . .
H47 H 0.4904 0.5390 0.1080 0.043 Uiso 1 1 calc R . . . .
C48 C 0.58209(11) 0.49323(15) 0.17851(11) 0.0271(5) Uani 1 1 d . . . . .
C49 C 0.62997(12) 0.56953(14) 0.16686(12) 0.0281(5) Uani 1 1 d . . . . .
C50 C 0.58915(14) 0.63483(17) 0.10878(13) 0.0387(6) Uani 1 1 d . . . . .
H50A H 0.5706 0.6057 0.0606 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.6225 0.6809 0.1020 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.5483 0.6594 0.1268 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.69501(12) 0.53706(15) 0.13684(12) 0.0290(5) Uani 1 1 d . . . . .
H51A H 0.7206 0.4920 0.1701 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.7285 0.5849 0.1351 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.6775 0.5136 0.0861 0.044 Uiso 1 1 calc GR . . . .
C52 C 0.65847(12) 0.61910(14) 0.24027(12) 0.0287(5) Uani 1 1 d . . . . .
H52A H 0.6173 0.6386 0.2604 0.043 Uiso 1 1 calc GR . . . .
H52B H 0.6867 0.6690 0.2304 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.6897 0.5814 0.2770 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.8345(6) 0.0832(8) 0.4556(5) 0.091(3) Uani 0.312(5) 1 d . U P A 2
H53 H 0.8287 0.1132 0.4991 0.109 Uiso 0.312(5) 1 calc R . P A 2
C54 C 0.7741(5) 0.0655(7) 0.3980(6) 0.078(2) Uani 0.312(5) 1 d G U P A 2
H54 H 0.7270 0.0835 0.4023 0.094 Uiso 0.312(5) 1 calc R . P A 2
C55 C 0.7825(5) 0.0215(7) 0.3343(5) 0.074(2) Uani 0.312(5) 1 d G U P A 2
H55 H 0.7412 0.0095 0.2950 0.089 Uiso 0.312(5) 1 calc R . P A 2
C56 C 0.8514(6) -0.0048(7) 0.3281(5) 0.101(3) Uani 0.312(5) 1 d G U P A 2
H56 H 0.8571 -0.0349 0.2845 0.121 Uiso 0.312(5) 1 calc R . P A 2
C57 C 0.9117(5) 0.0128(9) 0.3856(6) 0.092(2) Uani 0.312(5) 1 d G U P A 2
H57 H 0.9588 -0.0052 0.3813 0.110 Uiso 0.312(5) 1 calc R . P A 2
C58 C 0.9033(5) 0.0568(9) 0.4493(5) 0.108(3) Uani 0.312(5) 1 d G U P A 2
C59 C 0.9676(9) 0.0864(12) 0.4872(10) 0.107(3) Uani 0.312(5) 1 d . U P A 2
H59A H 1.0063 0.0631 0.4650 0.161 Uiso 0.312(5) 1 calc R . P A 2
H59B H 0.9758 0.0684 0.5399 0.161 Uiso 0.312(5) 1 calc R . P A 2
H59C H 0.9680 0.1493 0.4844 0.161 Uiso 0.312(5) 1 calc R . P A 2
C53A C 0.8403(3) 0.0936(3) 0.4778(2) 0.0967(18) Uani 0.688(5) 1 d . U P A 1
H53A H 0.8358 0.1161 0.5249 0.116 Uiso 0.688(5) 1 calc R . P A 1
C54A C 0.7853(3) 0.0424(4) 0.4359(3) 0.109(2) Uani 0.688(5) 1 d G U P A 1
H54A H 0.7433 0.0299 0.4545 0.131 Uiso 0.688(5) 1 calc R . P A 1
C55A C 0.7919(2) 0.0095(3) 0.3670(3) 0.0972(19) Uani 0.688(5) 1 d G U P A 1
H55A H 0.7544 -0.0255 0.3384 0.117 Uiso 0.688(5) 1 calc R . P A 1
C56A C 0.8535(2) 0.0278(3) 0.3399(2) 0.0786(15) Uani 0.688(5) 1 d G U P A 1
H56A H 0.8580 0.0053 0.2928 0.094 Uiso 0.688(5) 1 calc R . P A 1
C57A C 0.9084(2) 0.0790(3) 0.3817(2) 0.0801(15) Uani 0.688(5) 1 d G U P A 1
H57A H 0.9505 0.0915 0.3632 0.096 Uiso 0.688(5) 1 calc R . P A 1
C58A C 0.9018(2) 0.1119(3) 0.4507(2) 0.0717(13) Uani 0.688(5) 1 d G U P A 1
C59A C 0.9542(3) 0.1700(4) 0.4951(3) 0.0826(16) Uani 0.688(5) 1 d . U P A 1
H59D H 0.9927 0.1823 0.4685 0.124 Uiso 0.688(5) 1 calc R . P A 1
H59E H 0.9755 0.1434 0.5438 0.124 Uiso 0.688(5) 1 calc R . P A 1
H59F H 0.9298 0.2237 0.5031 0.124 Uiso 0.688(5) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.7834(19) . ?
P1 C4 1.822(2) . ?
P1 C10 1.801(2) . ?
P1 C16 1.8054(19) . ?
Al1 O1 1.7601(14) . ?
Al1 O2 1.7765(14) . ?
Al1 C1 2.1009(19) . ?
Al1 C22 1.977(2) . ?
O1 C38 1.357(2) . ?
O2 C23 1.357(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.558(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.400(3) . ?
C4 C9 1.397(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 C15 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.426(3) . ?
C23 C33 1.427(3) . ?
C24 C25 1.547(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.544(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.541(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 C31 1.514(3) . ?
C30 C32 1.381(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C33 C34 1.551(3) . ?
C34 C35 1.519(3) . ?
C34 C36 1.539(3) . ?
C34 C37 1.528(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.425(3) . ?
C38 C48 1.426(3) . ?
C39 C40 1.535(3) . ?
C39 C44 1.401(3) . ?
C40 C41 1.538(3) . ?
C40 C42 1.537(3) . ?
C40 C43 1.538(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.375(4) . ?
C45 C46 1.515(3) . ?
C45 C47 1.384(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.404(3) . ?
C48 C49 1.535(3) . ?
C49 C50 1.542(3) . ?
C49 C51 1.538(3) . ?
C49 C52 1.534(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 C59 1.334(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C58A 1.3900 . ?
C58A C59A 1.444(6) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?

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 C4 112.01(9) . . ?
C1 P1 C10 112.86(9) . . ?
C1 P1 C16 113.03(9) . . ?
C10 P1 C4 108.35(9) . . ?
C10 P1 C16 107.74(9) . . ?
C16 P1 C4 102.20(9) . . ?
O1 Al1 O2 110.50(7) . . ?
O1 Al1 C1 108.13(7) . . ?
O1 Al1 C22 113.95(8) . . ?
O2 Al1 C1 100.68(7) . . ?
O2 Al1 C22 111.31(8) . . ?
C22 Al1 C1 111.44(8) . . ?
C38 O1 Al1 158.87(13) . . ?
C23 O2 Al1 148.16(12) . . ?
P1 C1 Al1 120.87(10) . . ?
P1 C1 H1 103.8 . . ?
Al1 C1 H1 103.8 . . ?
C2 C1 P1 113.03(13) . . ?
C2 C1 Al1 109.44(12) . . ?
C2 C1 H1 103.8 . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.48(18) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 116.26(15) . . ?
C9 C4 P1 124.70(16) . . ?
C9 C4 C5 119.04(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 P1 120.73(15) . . ?
C15 C10 P1 120.18(15) . . ?
C15 C10 C11 119.09(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.13(19) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.41(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.59(19) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.21(18) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 P1 122.39(15) . . ?
C17 C16 C21 119.70(18) . . ?
C21 C16 P1 117.89(16) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.98(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
Al1 C22 H22A 109.5 . . ?
Al1 C22 H22B 109.5 . . ?
Al1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 121.59(18) . . ?
O2 C23 C33 119.96(17) . . ?
C24 C23 C33 118.42(18) . . ?
C23 C24 C25 123.50(18) . . ?
C29 C24 C23 117.80(19) . . ?
C29 C24 C25 118.69(18) . . ?
C26 C25 C24 111.28(19) . . ?
C27 C25 C24 110.53(18) . . ?
C27 C25 C26 106.61(18) . . ?
C27 C25 C28 112.25(19) . . ?
C28 C25 C24 110.57(17) . . ?
C28 C25 C26 105.43(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29 118.6 . . ?
C30 C29 C24 122.8(2) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C31 121.5(2) . . ?
C32 C30 C29 117.3(2) . . ?
C32 C30 C31 121.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 118.5 . . ?
C30 C32 C33 123.0(2) . . ?
C33 C32 H32 118.5 . . ?
C23 C33 C34 124.08(18) . . ?
C32 C33 C23 117.72(19) . . ?
C32 C33 C34 118.03(19) . . ?
C35 C34 C33 109.93(18) . . ?
C35 C34 C36 108.8(2) . . ?
C35 C34 C37 108.7(2) . . ?
C36 C34 C33 113.07(18) . . ?
C37 C34 C33 111.20(19) . . ?
C37 C34 C36 104.9(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 120.83(19) . . ?
O1 C38 C48 119.81(18) . . ?
C39 C38 C48 119.31(18) . . ?
C38 C39 C40 123.13(18) . . ?
C44 C39 C38 118.2(2) . . ?
C44 C39 C40 118.7(2) . . ?
C39 C40 C41 113.02(19) . . ?
C39 C40 C42 109.53(18) . . ?
C39 C40 C43 110.23(17) . . ?
C42 C40 C41 105.61(17) . . ?
C42 C40 C43 112.87(18) . . ?
C43 C40 C41 105.51(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44 118.4 . . ?
C45 C44 C39 123.2(2) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 C47 117.6(2) . . ?
C47 C45 C46 121.2(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 118.4 . . ?
C45 C47 C48 123.2(2) . . ?
C48 C47 H47 118.4 . . ?
C38 C48 C49 123.22(18) . . ?
C47 C48 C38 117.8(2) . . ?
C47 C48 C49 118.9(2) . . ?
C48 C49 C50 112.76(19) . . ?
C48 C49 C51 109.71(17) . . ?
C51 C49 C50 106.56(17) . . ?
C52 C49 C48 111.59(17) . . ?
C52 C49 C50 106.95(18) . . ?
C52 C49 C51 109.08(18) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C58 120.0 . . ?
C58 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C59 C58 C53 127.8(11) . . ?
C59 C58 C57 109.9(11) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54A C53A H53A 120.0 . . ?
C54A C53A C58A 120.0 . . ?
C58A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C53A C58A C59A 116.6(4) . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A C59A 123.3(4) . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?

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 C1 C2 C3 69.2(2) . . . . ?
P1 C4 C5 C6 177.58(18) . . . . ?
P1 C4 C9 C8 -176.40(17) . . . . ?
P1 C10 C11 C12 -178.59(14) . . . . ?
P1 C10 C15 C14 178.96(15) . . . . ?
P1 C16 C17 C18 178.89(17) . . . . ?
P1 C16 C21 C20 -179.64(18) . . . . ?
Al1 O1 C38 C39 -66.6(4) . . . . ?
Al1 O1 C38 C48 116.0(4) . . . . ?
Al1 O2 C23 C24 -60.3(3) . . . . ?
Al1 O2 C23 C33 121.9(2) . . . . ?
Al1 C1 C2 C3 -152.99(16) . . . . ?
O1 Al1 O2 C23 -19.4(3) . . . . ?
O1 C38 C39 C40 -7.3(3) . . . . ?
O1 C38 C39 C44 173.39(17) . . . . ?
O1 C38 C48 C47 -173.01(17) . . . . ?
O1 C38 C48 C49 10.1(3) . . . . ?
O2 Al1 O1 C38 -137.0(4) . . . . ?
O2 C23 C24 C25 -17.0(3) . . . . ?
O2 C23 C24 C29 164.33(18) . . . . ?
O2 C23 C33 C32 -164.33(17) . . . . ?
O2 C23 C33 C34 20.5(3) . . . . ?
C1 P1 C4 C5 -57.24(18) . . . . ?
C1 P1 C4 C9 121.95(18) . . . . ?
C1 P1 C10 C11 -70.53(17) . . . . ?
C1 P1 C10 C15 108.92(16) . . . . ?
C1 P1 C16 C17 -0.8(2) . . . . ?
C1 P1 C16 C21 177.57(16) . . . . ?
C1 Al1 O1 C38 -27.7(4) . . . . ?
C1 Al1 O2 C23 -133.5(2) . . . . ?
C4 P1 C1 Al1 165.75(10) . . . . ?
C4 P1 C1 C2 -61.76(17) . . . . ?
C4 P1 C10 C11 54.10(17) . . . . ?
C4 P1 C10 C15 -126.46(16) . . . . ?
C4 P1 C16 C17 -121.39(18) . . . . ?
C4 P1 C16 C21 57.00(18) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C4 C9 C8 2.8(3) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C4 -1.6(3) . . . . ?
C9 C4 C5 C6 -1.7(3) . . . . ?
C10 P1 C1 Al1 -71.64(13) . . . . ?
C10 P1 C1 C2 60.85(16) . . . . ?
C10 P1 C4 C5 177.62(15) . . . . ?
C10 P1 C4 C9 -3.2(2) . . . . ?
C10 P1 C16 C17 124.57(17) . . . . ?
C10 P1 C16 C21 -57.04(19) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C10 C15 C14 -1.6(3) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 C10 C11 C12 2.0(3) . . . . ?
C16 P1 C1 Al1 50.95(14) . . . . ?
C16 P1 C1 C2 -176.56(14) . . . . ?
C16 P1 C4 C5 64.03(17) . . . . ?
C16 P1 C4 C9 -116.77(18) . . . . ?
C16 P1 C10 C11 163.97(15) . . . . ?
C16 P1 C10 C15 -16.58(18) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
C22 Al1 O1 C38 96.8(4) . . . . ?
C22 Al1 O2 C23 108.3(2) . . . . ?
C23 C24 C25 C26 -159.4(2) . . . . ?
C23 C24 C25 C27 82.3(2) . . . . ?
C23 C24 C25 C28 -42.6(3) . . . . ?
C23 C24 C29 C30 5.1(3) . . . . ?
C23 C33 C34 C35 41.3(3) . . . . ?
C23 C33 C34 C36 -80.6(3) . . . . ?
C23 C33 C34 C37 161.7(3) . . . . ?
C24 C23 C33 C32 17.8(3) . . . . ?
C24 C23 C33 C34 -157.40(19) . . . . ?
C24 C29 C30 C31 -174.7(2) . . . . ?
C24 C29 C30 C32 7.6(3) . . . . ?
C25 C24 C29 C30 -173.6(2) . . . . ?
C29 C24 C25 C26 19.2(3) . . . . ?
C29 C24 C25 C27 -99.0(2) . . . . ?
C29 C24 C25 C28 136.1(2) . . . . ?
C29 C30 C32 C33 -7.6(3) . . . . ?
C30 C32 C33 C23 -5.0(3) . . . . ?
C30 C32 C33 C34 170.5(2) . . . . ?
C31 C30 C32 C33 174.7(2) . . . . ?
C32 C33 C34 C35 -133.9(2) . . . . ?
C32 C33 C34 C36 104.3(2) . . . . ?
C32 C33 C34 C37 -13.5(3) . . . . ?
C33 C23 C24 C25 160.87(19) . . . . ?
C33 C23 C24 C29 -17.8(3) . . . . ?
C38 C39 C40 C41 -170.88(18) . . . . ?
C38 C39 C40 C42 71.7(2) . . . . ?
C38 C39 C40 C43 -53.1(2) . . . . ?
C38 C39 C44 C45 2.4(3) . . . . ?
C38 C48 C49 C50 176.32(19) . . . . ?
C38 C48 C49 C51 57.7(2) . . . . ?
C38 C48 C49 C52 -63.3(2) . . . . ?
C39 C38 C48 C47 9.6(3) . . . . ?
C39 C38 C48 C49 -167.33(18) . . . . ?
C39 C44 C45 C46 -177.3(2) . . . . ?
C39 C44 C45 C47 4.0(3) . . . . ?
C40 C39 C44 C45 -177.03(19) . . . . ?
C44 C39 C40 C41 8.5(3) . . . . ?
C44 C39 C40 C42 -109.0(2) . . . . ?
C44 C39 C40 C43 126.27(19) . . . . ?
C44 C45 C47 C48 -3.6(3) . . . . ?
C45 C47 C48 C38 -3.2(3) . . . . ?
C45 C47 C48 C49 173.9(2) . . . . ?
C46 C45 C47 C48 177.8(2) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C47 C48 C49 C51 -119.2(2) . . . . ?
C47 C48 C49 C52 119.8(2) . . . . ?
C48 C38 C39 C40 170.13(18) . . . . ?
C48 C38 C39 C44 -9.2(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C53 C58 C59 160.6(16) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C56 C57 C58 C59 -163.8(13) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
C54A C53A C58A C59A 176.1(5) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
C56A C57A C58A C59A -175.8(5) . . . . ?
C58A C53A C54A C55A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czk-210721
_database_code_depnum_ccdc_archive 'CCDC 2232558'
loop_
_audit_author_name
_audit_author_address
'kang chenzhi'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C51 H68 Al O2 P), 2(C7 H8)'
_chemical_formula_sum            'C116 H152 Al2 O4 P2'
_chemical_formula_weight         1726.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Si C N B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9438(4)
_cell_length_b                   17.9944(3)
_cell_length_c                   18.5158(4)
_cell_angle_alpha                73.892(2)
_cell_angle_beta                 88.976(2)
_cell_angle_gamma                88.672(2)
_cell_volume                     5101.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32210
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      58.8180
_cell_measurement_theta_min      2.4990
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.775
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46473
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.778
_diffrn_reflns_theta_min         2.484
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -48.00   1.00    0.32    --    0.86 178.00   0.00   28
  2  ω    -81.00 -56.00   1.00    0.32    --    0.86 178.00  90.00   25
  3  ω     11.00  76.00   1.00    0.32    --    0.86  57.00-150.00   65
  4  ω    -21.00  10.00   1.00    0.32    --    0.86  57.00-150.00   31
  5  ω    -28.00  43.00   1.00    0.32    --    0.86  86.00 128.00   71
  6  ω     93.00 151.00   1.00    1.28    --   75.81 125.00  90.00   58
  7  ω    107.00 133.00   1.00    1.28    --   75.81  86.00 128.00   26
  8  ω     35.00 107.00   1.00    1.28    --   75.81 -86.00  10.00   72
  9  ω     33.00 101.00   1.00    1.28    --   75.81-125.00  30.00   68
 10  ω     56.00 116.00   1.00    1.28    --   75.81-125.00  90.00   60
 11  ω     48.00 102.00   1.00    1.28    --   75.81-125.00 -30.00   54
 12  ω     32.00 117.00   1.00    1.28    --   75.81-125.00-150.00   85
 13  ω     45.00 103.00   1.00    1.28    --   75.81 -99.00-150.00   58
 14  ω      1.00  37.00   1.00    1.28    --   75.81 -99.00-150.00   36
 15  ω      1.00  31.00   1.00    0.32    --    0.86 -99.00 -90.00   30
 16  ω    -20.00  31.00   1.00    0.32    --    0.86 -86.00  10.00   51
 17  ω      6.00  58.00   1.00    1.28    --   75.81 -57.00-120.00   52
 18  ω      2.00  55.00   1.00    1.28    --   75.81 -57.00-150.00   53
 19  ω      7.00  34.00   1.00    1.28    --   75.81 -57.00-180.00   27
 20  ω     -4.00  26.00   1.00    1.28    --   75.81 -19.00-180.00   30
 21  ω     -6.00  19.00   1.00    1.28    --   75.81 -19.00-150.00   25
 22  ω     -6.00  26.00   1.00    1.28    --   75.81 -19.00 -90.00   32
 23  ω     -2.00  23.00   1.00    1.28    --   75.81 -19.00  30.00   25
 24  ω     -6.00  26.00   1.00    1.28    --   75.81 -19.00  60.00   32
 25  ω     -6.00  25.00   1.00    1.28    --   75.81 -19.00  90.00   31
 26  ω     -6.00  25.00   1.00    1.28    --   75.81 -19.00 120.00   31
 27  ω   -143.00-111.00   1.00    1.28    --  -74.09 -86.00  10.00   32
 28  ω   -108.00 -83.00   1.00    1.28    --  -74.09 -86.00  10.00   25
 29  ω    -41.00  -2.00   1.00    1.28    --  -74.09  37.00 120.00   39
 30  ω    -38.00  -8.00   1.00    1.28    --  -74.09  37.00  90.00   30
 31  ω    -40.00   5.00   1.00    1.28    --  -74.09  37.00  60.00   45
 32  ω    -25.00   6.00   1.00    1.28    --  -74.09  19.00  60.00   31
 33  ω    -26.00   6.00   1.00    1.28    --  -74.09  19.00  30.00   32
 34  ω    -20.00   6.00   1.00    1.28    --  -74.09  19.00 -30.00   26
 35  ω    -29.00   0.00   1.00    1.28    --  -74.09  37.00 -60.00   29
 36  ω    -90.00 -42.00   1.00    1.28    --  -74.09 125.00  90.00   48
 37  ω    -68.00 -42.00   1.00    1.28    --  -74.09  86.00 128.00   26
 38  ω    -59.00 -11.00   1.00    1.28    --  -74.09 125.00  30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0916813000
_diffrn_orient_matrix_UB_12      -0.0029981000
_diffrn_orient_matrix_UB_13      -0.0269217000
_diffrn_orient_matrix_UB_21      -0.0203114000
_diffrn_orient_matrix_UB_22      0.0641753000
_diffrn_orient_matrix_UB_23      -0.0723649000
_diffrn_orient_matrix_UB_31      0.0229042000
_diffrn_orient_matrix_UB_32      0.0617766000
_diffrn_orient_matrix_UB_33      0.0392375000
_diffrn_oxdiff_digest_frames     
;
01c51cb02aafeda9ef748c30c3a8a41ab3015679740
;
_diffrn_oxdiff_digest_hkl        
;
01a8a6fc89ed4261ebf7c286a61a6343040116
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13228
_reflns_number_total             14312
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.92
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         14312
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.031
_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)+(0.0478P)²+3.4668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
;
 ?
;
_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. Rigid bond restraints
 C110, C111, C112, C113, C114, C115, C116
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7A, C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within
7A with sigma of 0.015 and sigma for terminal atoms of 0.015
C7A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with
sigma of 0.015 and sigma for terminal atoms of 0.015
4. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=1-FVAR(1)
 Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(C112)=Sof(H112)=
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H115)=Sof(C116)=
 Sof(H116)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C53(H53)
5.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C)
5.c 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), C24(H24),
  C26(H26), C39(H39), C41(H41), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
  C69(H69), C70(H70), C71(H71), C75(H75), C77(H77), C90(H90), C92(H92),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C1A(H1A), C2A(H2AA), C3A(H3A),
 C4A(H4A), C5A(H5A)
5.d Fitted hexagon refined as free rotating group:
 C111(C112,C113,C114,C115,C116), C1A(C2A,C3A,C4A,C5A,C6A)
5.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C72(H72A,H72B,H72C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F),
 C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C110(H11A,H11B,H11C), C7A(H7AA,
 H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.03097(3) -0.02818(2) 0.70292(2) 0.01696(11) Uani 1 1 d . . . . .
Al1 Al 0.06607(3) 0.13729(3) 0.75168(3) 0.01783(12) Uani 1 1 d . . . . .
O1 O 0.00035(7) 0.14272(7) 0.82847(6) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.07479(7) 0.22774(7) 0.68452(6) 0.0204(3) Uani 1 1 d . . . . .
C1 C -0.00057(11) 0.06833(10) 0.69889(9) 0.0191(4) Uani 1 1 d . . . . .
H1 H -0.0569 0.0629 0.7242 0.023 Uiso 1 1 calc R . . . .
C2 C -0.01928(12) 0.11082(10) 0.61545(10) 0.0253(4) Uani 1 1 d . . . . .
H2A H -0.0505 0.0767 0.5930 0.038 Uiso 1 1 calc R . . . .
H2B H 0.0337 0.1248 0.5878 0.038 Uiso 1 1 calc R . . . .
H2C H -0.0528 0.1578 0.6129 0.038 Uiso 1 1 calc R . . . .
C3 C 0.05466(11) -0.08917(10) 0.79532(10) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.05670(11) -0.06133(12) 0.85808(10) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.0408 -0.0092 0.8542 0.033 Uiso 1 1 calc R . . . .
C5 C 0.08197(13) -0.10990(14) 0.92630(11) 0.0391(5) Uani 1 1 d . . . . .
H5 H 0.0831 -0.0910 0.9693 0.047 Uiso 1 1 calc R . . . .
C6 C 0.10539(13) -0.18506(14) 0.93241(12) 0.0437(6) Uani 1 1 d . . . . .
H6 H 0.1244 -0.2174 0.9792 0.052 Uiso 1 1 calc R . . . .
C7 C 0.10157(13) -0.21446(13) 0.87056(13) 0.0419(6) Uani 1 1 d . . . . .
H7 H 0.1165 -0.2670 0.8753 0.050 Uiso 1 1 calc R . . . .
C8 C 0.07587(12) -0.16651(11) 0.80185(11) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.0727 -0.1862 0.7594 0.037 Uiso 1 1 calc R . . . .
C9 C 0.12322(11) -0.03084(9) 0.64574(10) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.20059(11) -0.05079(10) 0.68004(10) 0.0211(4) Uani 1 1 d . . . . .
H10 H 0.2046 -0.0629 0.7332 0.025 Uiso 1 1 calc R . . . .
C11 C 0.27174(11) -0.05303(10) 0.63681(11) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.3246 -0.0660 0.6604 0.031 Uiso 1 1 calc R . . . .
C12 C 0.26661(12) -0.03649(10) 0.55958(11) 0.0266(4) Uani 1 1 d . . . . .
H12 H 0.3156 -0.0390 0.5303 0.032 Uiso 1 1 calc R . . . .
C13 C 0.19003(12) -0.01619(10) 0.52494(10) 0.0258(4) Uani 1 1 d . . . . .
H13 H 0.1866 -0.0045 0.4718 0.031 Uiso 1 1 calc R . . . .
C14 C 0.11843(11) -0.01286(10) 0.56724(10) 0.0214(4) Uani 1 1 d . . . . .
H14 H 0.0661 0.0016 0.5431 0.026 Uiso 1 1 calc R . . . .
C15 C -0.05070(11) -0.07918(10) 0.66964(9) 0.0197(4) Uani 1 1 d . . . . .
C16 C -0.03283(12) -0.12994(10) 0.62640(10) 0.0247(4) Uani 1 1 d . . . . .
H16 H 0.0230 -0.1353 0.6095 0.030 Uiso 1 1 calc R . . . .
C17 C -0.09619(12) -0.17270(11) 0.60797(11) 0.0292(4) Uani 1 1 d . . . . .
H17 H -0.0838 -0.2067 0.5780 0.035 Uiso 1 1 calc R . . . .
C18 C -0.17738(12) -0.16579(11) 0.63326(11) 0.0289(4) Uani 1 1 d . . . . .
H18 H -0.2207 -0.1951 0.6206 0.035 Uiso 1 1 calc R . . . .
C19 C -0.19551(12) -0.11608(11) 0.67700(11) 0.0280(4) Uani 1 1 d . . . . .
H19 H -0.2512 -0.1118 0.6947 0.034 Uiso 1 1 calc R . . . .
C20 C -0.13296(11) -0.07274(10) 0.69496(10) 0.0238(4) Uani 1 1 d . . . . .
H20 H -0.1458 -0.0384 0.7246 0.029 Uiso 1 1 calc R . . . .
C21 C 0.17439(11) 0.09128(11) 0.79461(10) 0.0253(4) Uani 1 1 d . . . . .
H21A H 0.2017 0.1268 0.8180 0.038 Uiso 1 1 calc R . . . .
H21B H 0.2107 0.0822 0.7545 0.038 Uiso 1 1 calc R . . . .
H21C H 0.1644 0.0421 0.8325 0.038 Uiso 1 1 calc R . . . .
C22 C -0.04730(11) 0.19015(10) 0.85864(9) 0.0200(4) Uani 1 1 d . . . . .
C23 C -0.00964(11) 0.24778(10) 0.88643(9) 0.0217(4) Uani 1 1 d . . . . .
C24 C -0.06070(12) 0.30958(10) 0.89324(10) 0.0253(4) Uani 1 1 d . . . . .
H24 H -0.0356 0.3512 0.9066 0.030 Uiso 1 1 calc R . . . .
C25 C -0.14629(12) 0.31300(11) 0.88135(10) 0.0275(4) Uani 1 1 d . . . . .
C26 C -0.18254(12) 0.24708(11) 0.87222(10) 0.0262(4) Uani 1 1 d . . . . .
H26 H -0.2420 0.2453 0.8712 0.031 Uiso 1 1 calc R . . . .
C27 C -0.13581(11) 0.18306(10) 0.86438(9) 0.0220(4) Uani 1 1 d . . . . .
C28 C -0.19887(15) 0.38380(12) 0.88240(13) 0.0417(5) Uani 1 1 d . . . . .
H28A H -0.2461 0.3685 0.9176 0.063 Uiso 1 1 calc GR . . . .
H28B H -0.2203 0.4082 0.8319 0.063 Uiso 1 1 calc GR . . . .
H28C H -0.1643 0.4206 0.8984 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.08300(12) 0.24358(11) 0.91052(10) 0.0249(4) Uani 1 1 d . . . . .
C30 C 0.09581(13) 0.29079(12) 0.96750(11) 0.0344(5) Uani 1 1 d . . . . .
H30A H 0.0854 0.3458 0.9429 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.1535 0.2831 0.9858 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.0566 0.2733 1.0099 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.10927(12) 0.15998(11) 0.95167(11) 0.0309(4) Uani 1 1 d . . . . .
H31A H 0.0989 0.1263 0.9194 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.0765 0.1424 0.9984 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.1691 0.1580 0.9634 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.14118(12) 0.27718(12) 0.84318(11) 0.0300(4) Uani 1 1 d . . . . .
H32A H 0.1332 0.2499 0.8048 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.1996 0.2708 0.8596 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.1279 0.3323 0.8220 0.045 Uiso 1 1 calc GR . . . .
C33 C -0.18472(11) 0.10944(11) 0.86384(10) 0.0254(4) Uani 1 1 d . . . . .
C34 C -0.25589(13) 0.09714(13) 0.92366(12) 0.0376(5) Uani 1 1 d . . . . .
H34A H -0.2836 0.0482 0.9270 0.056 Uiso 1 1 calc GR . . . .
H34B H -0.2969 0.1399 0.9093 0.056 Uiso 1 1 calc GR . . . .
H34C H -0.2323 0.0955 0.9726 0.056 Uiso 1 1 calc GR . . . .
C35 C -0.22403(13) 0.11778(12) 0.78726(11) 0.0337(5) Uani 1 1 d . . . . .
H35A H -0.1797 0.1239 0.7489 0.051 Uiso 1 1 calc GR . . . .
H35B H -0.2616 0.1633 0.7747 0.051 Uiso 1 1 calc GR . . . .
H35C H -0.2561 0.0714 0.7891 0.051 Uiso 1 1 calc GR . . . .
C36 C -0.13137(12) 0.03516(11) 0.88512(11) 0.0290(4) Uani 1 1 d . . . . .
H36A H -0.0913 0.0352 0.8444 0.043 Uiso 1 1 calc GR . . . .
H36B H -0.1678 -0.0096 0.8933 0.043 Uiso 1 1 calc GR . . . .
H36C H -0.1008 0.0323 0.9313 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.07689(11) 0.27450(10) 0.61322(9) 0.0207(4) Uani 1 1 d . . . . .
C38 C 0.00728(11) 0.32512(10) 0.58519(10) 0.0219(4) Uani 1 1 d . . . . .
C39 C 0.00659(13) 0.36389(10) 0.50868(10) 0.0268(4) Uani 1 1 d . . . . .
H39 H -0.0410 0.3953 0.4891 0.032 Uiso 1 1 calc R . . . .
C40 C 0.07181(13) 0.35884(11) 0.45987(10) 0.0299(5) Uani 1 1 d . . . . .
C41 C 0.14285(13) 0.31782(10) 0.49025(10) 0.0280(4) Uani 1 1 d . . . . .
H41 H 0.1900 0.3176 0.4582 0.034 Uiso 1 1 calc R . . . .
C42 C 0.14878(12) 0.27656(10) 0.56594(10) 0.0235(4) Uani 1 1 d . . . . .
C43 C 0.06545(17) 0.39665(13) 0.37645(11) 0.0436(6) Uani 1 1 d . . . . .
H43A H 0.0220 0.4375 0.3673 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.0508 0.3578 0.3510 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.1195 0.4192 0.3570 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.23218(12) 0.23447(10) 0.59421(11) 0.0258(4) Uani 1 1 d . . . . .
C45 C 0.22211(13) 0.14731(11) 0.60656(12) 0.0306(4) Uani 1 1 d . . . . .
H45A H 0.1752 0.1292 0.6415 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.2738 0.1200 0.6277 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.2109 0.1370 0.5584 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.30407(13) 0.25855(12) 0.53647(12) 0.0347(5) Uani 1 1 d . . . . .
H46A H 0.2915 0.2429 0.4913 0.052 Uiso 1 1 calc GR . . . .
H46B H 0.3565 0.2333 0.5582 0.052 Uiso 1 1 calc GR . . . .
H46C H 0.3100 0.3148 0.5231 0.052 Uiso 1 1 calc GR . . . .
C47 C 0.26155(12) 0.25380(11) 0.66532(11) 0.0259(4) Uani 1 1 d . . . . .
H47A H 0.2158 0.2451 0.7026 0.039 Uiso 1 1 calc GR . . . .
H47B H 0.2779 0.3081 0.6525 0.039 Uiso 1 1 calc GR . . . .
H47C H 0.3098 0.2205 0.6862 0.039 Uiso 1 1 calc GR . . . .
C48 C -0.06360(11) 0.34139(10) 0.63677(10) 0.0231(4) Uani 1 1 d . . . . .
C49 C -0.11588(11) 0.27010(10) 0.67365(10) 0.0245(4) Uani 1 1 d . . . . .
H49A H -0.0791 0.2286 0.7029 0.037 Uiso 1 1 calc GR . . . .
H49B H -0.1435 0.2525 0.6346 0.037 Uiso 1 1 calc GR . . . .
H49C H -0.1584 0.2835 0.7070 0.037 Uiso 1 1 calc GR . . . .
C50 C -0.02511(12) 0.37204(11) 0.69813(10) 0.0255(4) Uani 1 1 d . . . . .
H50A H 0.0166 0.3345 0.7258 0.038 Uiso 1 1 calc GR . . . .
H50B H -0.0694 0.3797 0.7329 0.038 Uiso 1 1 calc GR . . . .
H50C H 0.0020 0.4214 0.6749 0.038 Uiso 1 1 calc GR . . . .
C51 C -0.12522(12) 0.40476(11) 0.59404(11) 0.0295(4) Uani 1 1 d . . . . .
H51A H -0.1534 0.3871 0.5554 0.044 Uiso 1 1 calc GR . . . .
H51B H -0.0944 0.4519 0.5702 0.044 Uiso 1 1 calc GR . . . .
H51C H -0.1671 0.4156 0.6293 0.044 Uiso 1 1 calc GR . . . .
P2 P 0.43406(3) 0.46714(2) 0.70307(2) 0.01960(11) Uani 1 1 d . . . . .
Al2 Al 0.41240(3) 0.64538(3) 0.73083(3) 0.01698(12) Uani 1 1 d . . . . .
O3 O 0.39780(7) 0.73053(6) 0.65747(6) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.48812(7) 0.65802(6) 0.79580(6) 0.0190(3) Uani 1 1 d . . . . .
C52 C 0.49075(13) 0.59553(11) 0.60025(10) 0.0286(4) Uani 1 1 d . . . . .
H52A H 0.5249 0.5577 0.5829 0.043 Uiso 1 1 calc GR . . . .
H52B H 0.5215 0.6438 0.5915 0.043 Uiso 1 1 calc GR . . . .
H52C H 0.4380 0.6056 0.5725 0.043 Uiso 1 1 calc GR . . . .
C53 C 0.47148(11) 0.56307(10) 0.68537(10) 0.0205(4) Uani 1 1 d . . . . .
H53 H 0.5282 0.5557 0.7088 0.025 Uiso 1 1 calc R . . . .
C54 C 0.42082(11) 0.41975(10) 0.80207(10) 0.0224(4) Uani 1 1 d . . . . .
C55 C 0.44588(12) 0.45478(11) 0.85585(10) 0.0272(4) Uani 1 1 d . . . . .
H55 H 0.4678 0.5055 0.8407 0.033 Uiso 1 1 calc R . . . .
C56 C 0.43906(13) 0.41601(12) 0.93147(11) 0.0349(5) Uani 1 1 d . . . . .
H56 H 0.4569 0.4401 0.9681 0.042 Uiso 1 1 calc R . . . .
C57 C 0.40657(13) 0.34256(12) 0.95413(11) 0.0361(5) Uani 1 1 d . . . . .
H57 H 0.4012 0.3165 1.0061 0.043 Uiso 1 1 calc R . . . .
C58 C 0.38186(13) 0.30719(12) 0.90083(12) 0.0353(5) Uani 1 1 d . . . . .
H58 H 0.3596 0.2566 0.9163 0.042 Uiso 1 1 calc R . . . .
C59 C 0.38937(12) 0.34490(11) 0.82494(11) 0.0297(4) Uani 1 1 d . . . . .
H59 H 0.3732 0.3199 0.7885 0.036 Uiso 1 1 calc R . . . .
C60 C 0.51120(12) 0.40616(10) 0.67166(11) 0.0259(4) Uani 1 1 d . . . . .
C61 C 0.59267(13) 0.40625(13) 0.69804(15) 0.0446(6) Uani 1 1 d . . . . .
H61 H 0.6056 0.4390 0.7285 0.054 Uiso 1 1 calc R . . . .
C62 C 0.65482(15) 0.35899(15) 0.68020(17) 0.0568(7) Uani 1 1 d . . . . .
H62 H 0.7097 0.3584 0.6994 0.068 Uiso 1 1 calc R . . . .
C63 C 0.63665(15) 0.31252(13) 0.63419(14) 0.0476(6) Uani 1 1 d . . . . .
H63 H 0.6797 0.2817 0.6202 0.057 Uiso 1 1 calc R . . . .
C64 C 0.55655(15) 0.31103(12) 0.60883(12) 0.0405(5) Uani 1 1 d . . . . .
H64 H 0.5442 0.2786 0.5779 0.049 Uiso 1 1 calc R . . . .
C65 C 0.49326(13) 0.35689(11) 0.62826(11) 0.0317(5) Uani 1 1 d . . . . .
H65 H 0.4376 0.3544 0.6117 0.038 Uiso 1 1 calc R . . . .
C66 C 0.33706(11) 0.46280(9) 0.65646(10) 0.0205(4) Uani 1 1 d . . . . .
C67 C 0.33514(12) 0.47461(10) 0.57852(10) 0.0242(4) Uani 1 1 d . . . . .
H67 H 0.3854 0.4850 0.5495 0.029 Uiso 1 1 calc R . . . .
C68 C 0.25976(12) 0.47103(10) 0.54384(11) 0.0272(4) Uani 1 1 d . . . . .
H68 H 0.2585 0.4790 0.4910 0.033 Uiso 1 1 calc R . . . .
C69 C 0.18625(12) 0.45593(10) 0.58579(11) 0.0278(4) Uani 1 1 d . . . . .
H69 H 0.1348 0.4525 0.5619 0.033 Uiso 1 1 calc R . . . .
C70 C 0.18779(12) 0.44584(10) 0.66261(11) 0.0277(4) Uani 1 1 d . . . . .
H70 H 0.1371 0.4366 0.6912 0.033 Uiso 1 1 calc R . . . .
C71 C 0.26257(11) 0.44906(10) 0.69798(10) 0.0234(4) Uani 1 1 d . . . . .
H71 H 0.2632 0.4419 0.7508 0.028 Uiso 1 1 calc R . . . .
C72 C 0.30787(11) 0.60353(10) 0.78343(10) 0.0232(4) Uani 1 1 d . . . . .
H72A H 0.2785 0.6438 0.8011 0.035 Uiso 1 1 calc GR . . . .
H72B H 0.3213 0.5594 0.8265 0.035 Uiso 1 1 calc GR . . . .
H72C H 0.2719 0.5867 0.7489 0.035 Uiso 1 1 calc GR . . . .
C73 C 0.53116(11) 0.70719(10) 0.82493(9) 0.0196(4) Uani 1 1 d . . . . .
C74 C 0.48938(11) 0.76003(10) 0.85898(9) 0.0225(4) Uani 1 1 d . . . . .
C75 C 0.53598(13) 0.81985(11) 0.87159(10) 0.0281(4) Uani 1 1 d . . . . .
H75 H 0.5077 0.8576 0.8906 0.034 Uiso 1 1 calc R . . . .
C76 C 0.62105(13) 0.82678(11) 0.85780(11) 0.0313(5) Uani 1 1 d . . . . .
C77 C 0.66226(12) 0.76668(11) 0.83794(10) 0.0285(4) Uani 1 1 d . . . . .
H77 H 0.7217 0.7677 0.8334 0.034 Uiso 1 1 calc R . . . .
C78 C 0.62071(11) 0.70456(10) 0.82421(10) 0.0225(4) Uani 1 1 d . . . . .
C79 C 0.66815(16) 0.89525(14) 0.86810(15) 0.0509(6) Uani 1 1 d . . . . .
H79A H 0.6482 0.9072 0.9141 0.076 Uiso 1 1 calc GR . . . .
H79B H 0.6584 0.9402 0.8248 0.076 Uiso 1 1 calc GR . . . .
H79C H 0.7283 0.8826 0.8721 0.076 Uiso 1 1 calc GR . . . .
C80 C 0.67323(11) 0.63352(11) 0.81641(11) 0.0263(4) Uani 1 1 d . . . . .
C81 C 0.76530(12) 0.63834(13) 0.83774(13) 0.0378(5) Uani 1 1 d . . . . .
H81A H 0.7949 0.5897 0.8387 0.057 Uiso 1 1 calc GR . . . .
H81B H 0.7676 0.6472 0.8875 0.057 Uiso 1 1 calc GR . . . .
H81C H 0.7921 0.6812 0.8006 0.057 Uiso 1 1 calc GR . . . .
C82 C 0.63844(13) 0.56102(11) 0.87278(12) 0.0357(5) Uani 1 1 d . . . . .
H82A H 0.5785 0.5572 0.8639 0.054 Uiso 1 1 calc GR . . . .
H82B H 0.6464 0.5645 0.9241 0.054 Uiso 1 1 calc GR . . . .
H82C H 0.6683 0.5150 0.8663 0.054 Uiso 1 1 calc GR . . . .
C83 C 0.67565(12) 0.62363(11) 0.73684(11) 0.0305(4) Uani 1 1 d . . . . .
H83A H 0.6182 0.6238 0.7188 0.046 Uiso 1 1 calc GR . . . .
H83B H 0.7038 0.5744 0.7376 0.046 Uiso 1 1 calc GR . . . .
H83C H 0.7065 0.6663 0.7032 0.046 Uiso 1 1 calc GR . . . .
C84 C 0.39650(12) 0.75308(11) 0.88461(10) 0.0263(4) Uani 1 1 d . . . . .
C85 C 0.37611(14) 0.79885(13) 0.94210(12) 0.0391(5) Uani 1 1 d . . . . .
H85A H 0.3183 0.7888 0.9606 0.059 Uiso 1 1 calc GR . . . .
H85B H 0.3823 0.8543 0.9179 0.059 Uiso 1 1 calc GR . . . .
H85C H 0.4148 0.7825 0.9844 0.059 Uiso 1 1 calc GR . . . .
C86 C 0.33857(12) 0.78616(11) 0.81800(11) 0.0281(4) Uani 1 1 d . . . . .
H86A H 0.2802 0.7752 0.8341 0.042 Uiso 1 1 calc GR . . . .
H86B H 0.3527 0.7622 0.7777 0.042 Uiso 1 1 calc GR . . . .
H86C H 0.3457 0.8422 0.7995 0.042 Uiso 1 1 calc GR . . . .
C87 C 0.37698(12) 0.66845(11) 0.92614(11) 0.0299(4) Uani 1 1 d . . . . .
H87A H 0.3168 0.6638 0.9379 0.045 Uiso 1 1 calc GR . . . .
H87B H 0.4089 0.6525 0.9729 0.045 Uiso 1 1 calc GR . . . .
H87C H 0.3928 0.6351 0.8941 0.045 Uiso 1 1 calc GR . . . .
C88 C 0.38781(11) 0.77874(9) 0.58724(9) 0.0181(4) Uani 1 1 d . . . . .
C89 C 0.45251(11) 0.83075(9) 0.55347(9) 0.0188(4) Uani 1 1 d . . . . .
C90 C 0.44359(11) 0.87377(10) 0.47831(10) 0.0212(4) Uani 1 1 d . . . . .
H90 H 0.4883 0.9060 0.4547 0.025 Uiso 1 1 calc R . . . .
C91 C 0.37291(12) 0.87164(10) 0.43671(10) 0.0229(4) Uani 1 1 d . . . . .
C92 C 0.30767(11) 0.82632(10) 0.47347(10) 0.0214(4) Uani 1 1 d . . . . .
H92 H 0.2575 0.8263 0.4466 0.026 Uiso 1 1 calc R . . . .
C93 C 0.31156(11) 0.78069(9) 0.54770(10) 0.0193(4) Uani 1 1 d . . . . .
C94 C 0.36473(13) 0.92004(12) 0.35625(11) 0.0330(5) Uani 1 1 d . . . . .
H94A H 0.4092 0.9584 0.3443 0.050 Uiso 1 1 calc GR . . . .
H94B H 0.3098 0.9466 0.3495 0.050 Uiso 1 1 calc GR . . . .
H94C H 0.3699 0.8866 0.3227 0.050 Uiso 1 1 calc GR . . . .
C95 C 0.52811(11) 0.84627(10) 0.59749(10) 0.0200(4) Uani 1 1 d . . . . .
C96 C 0.49608(11) 0.88000(11) 0.66079(10) 0.0237(4) Uani 1 1 d . . . . .
H96A H 0.4554 0.8449 0.6923 0.036 Uiso 1 1 calc GR . . . .
H96B H 0.4690 0.9305 0.6389 0.036 Uiso 1 1 calc GR . . . .
H96C H 0.5434 0.8862 0.6916 0.036 Uiso 1 1 calc GR . . . .
C97 C 0.58067(11) 0.77345(10) 0.63140(10) 0.0223(4) Uani 1 1 d . . . . .
H97A H 0.5467 0.7361 0.6683 0.033 Uiso 1 1 calc GR . . . .
H97B H 0.6296 0.7868 0.6562 0.033 Uiso 1 1 calc GR . . . .
H97C H 0.5995 0.7506 0.5915 0.033 Uiso 1 1 calc GR . . . .
C98 C 0.58826(11) 0.90551(10) 0.54832(10) 0.0243(4) Uani 1 1 d . . . . .
H98A H 0.6112 0.8855 0.5078 0.036 Uiso 1 1 calc GR . . . .
H98B H 0.6342 0.9145 0.5792 0.036 Uiso 1 1 calc GR . . . .
H98C H 0.5577 0.9543 0.5266 0.036 Uiso 1 1 calc GR . . . .
C99 C 0.23339(11) 0.73518(10) 0.58317(10) 0.0214(4) Uani 1 1 d . . . . .
C100 C 0.25064(12) 0.64883(10) 0.59248(11) 0.0260(4) Uani 1 1 d . . . . .
H10A H 0.3006 0.6320 0.6233 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.2601 0.6402 0.5430 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.2023 0.6190 0.6171 0.039 Uiso 1 1 calc GR . . . .
C101 C 0.15538(12) 0.75763(11) 0.53364(11) 0.0278(4) Uani 1 1 d . . . . .
H10D H 0.1648 0.7436 0.4866 0.042 Uiso 1 1 calc GR . . . .
H10E H 0.1449 0.8135 0.5224 0.042 Uiso 1 1 calc GR . . . .
H10F H 0.1067 0.7301 0.5603 0.042 Uiso 1 1 calc GR . . . .
C102 C 0.20830(11) 0.75165(10) 0.65798(10) 0.0232(4) Uani 1 1 d . . . . .
H10G H 0.2573 0.7440 0.6906 0.035 Uiso 1 1 calc GR . . . .
H10H H 0.1641 0.7163 0.6828 0.035 Uiso 1 1 calc GR . . . .
H10I H 0.1876 0.8052 0.6481 0.035 Uiso 1 1 calc GR . . . .
C103 C 0.19267(15) 0.49450(14) 0.96733(13) 0.0470(6) Uani 1 1 d . . . . .
H10J H 0.2177 0.4492 0.9549 0.070 Uiso 1 1 calc GR . . . .
H10K H 0.1732 0.4796 1.0198 0.070 Uiso 1 1 calc GR . . . .
H10L H 0.2348 0.5348 0.9604 0.070 Uiso 1 1 calc GR . . . .
C104 C 0.12047(14) 0.52460(12) 0.91714(12) 0.0380(5) Uani 1 1 d . . . . .
C105 C 0.05827(16) 0.57186(14) 0.93585(13) 0.0491(6) Uani 1 1 d . . . . .
H105 H 0.0614 0.5849 0.9821 0.059 Uiso 1 1 calc R . . . .
C106 C -0.00769(16) 0.60002(16) 0.88853(14) 0.0544(7) Uani 1 1 d . . . . .
H106 H -0.0494 0.6325 0.9020 0.065 Uiso 1 1 calc R . . . .
C107 C -0.01317(16) 0.58124(17) 0.82201(14) 0.0556(7) Uani 1 1 d . . . . .
H107 H -0.0582 0.6011 0.7888 0.067 Uiso 1 1 calc R . . . .
C108 C 0.04627(16) 0.53407(19) 0.80390(15) 0.0629(8) Uani 1 1 d . . . . .
H108 H 0.0419 0.5203 0.7582 0.076 Uiso 1 1 calc R . . . .
C109 C 0.11266(15) 0.50584(15) 0.85039(13) 0.0482(6) Uani 1 1 d . . . . .
H109 H 0.1536 0.4731 0.8364 0.058 Uiso 1 1 calc R . . . .
C110 C 0.4025(5) 0.0158(3) 0.7712(4) 0.0604(15) Uani 0.573(7) 1 d . U P A 2
H11A H 0.3848 0.0443 0.7205 0.091 Uiso 0.573(7) 1 calc GR . P A 2
H11B H 0.3537 -0.0082 0.8007 0.091 Uiso 0.573(7) 1 calc GR . P A 2
H11C H 0.4437 -0.0245 0.7680 0.091 Uiso 0.573(7) 1 calc GR . P A 2
C111 C 0.4411(3) 0.0700(2) 0.80821(18) 0.0449(16) Uani 0.573(7) 1 d . U P A 2
C112 C 0.4769(3) 0.1380(2) 0.76528(13) 0.0518(15) Uani 0.573(7) 1 d G U P A 2
H112 H 0.4745 0.1513 0.7120 0.062 Uiso 0.573(7) 1 calc R . P A 2
C113 C 0.5161(2) 0.18657(18) 0.80034(17) 0.0540(13) Uani 0.573(7) 1 d G U P A 2
H113 H 0.5406 0.2331 0.7710 0.065 Uiso 0.573(7) 1 calc R . P A 2
C114 C 0.5196(3) 0.1671(2) 0.87832(18) 0.0582(16) Uani 0.573(7) 1 d G U P A 2
H114 H 0.5464 0.2003 0.9023 0.070 Uiso 0.573(7) 1 calc R . P A 2
C115 C 0.4838(3) 0.0991(2) 0.92125(13) 0.0673(18) Uani 0.573(7) 1 d G U P A 2
H115 H 0.4862 0.0858 0.9746 0.081 Uiso 0.573(7) 1 calc R . P A 2
C116 C 0.4445(3) 0.05053(18) 0.88620(17) 0.0641(15) Uani 0.573(7) 1 d G U P A 2
H116 H 0.4201 0.0040 0.9155 0.077 Uiso 0.573(7) 1 calc R . P A 2
C7A C 0.4173(7) 0.0557(9) 0.7338(7) 0.108(4) Uani 0.427(7) 1 d . U P A 1
H7AA H 0.3587 0.0402 0.7347 0.162 Uiso 0.427(7) 1 calc GR . P A 1
H7AB H 0.4544 0.0122 0.7313 0.162 Uiso 0.427(7) 1 calc GR . P A 1
H7AC H 0.4274 0.0996 0.6897 0.162 Uiso 0.427(7) 1 calc GR . P A 1
C1A C 0.4910(5) 0.1362(5) 0.7955(4) 0.099(3) Uani 0.427(7) 1 d . U P A 1
H1A H 0.5160 0.1615 0.7484 0.119 Uiso 0.427(7) 1 calc R . P A 1
C2A C 0.5112(5) 0.1577(5) 0.8595(6) 0.105(3) Uani 0.427(7) 1 d G U P A 1
H2AA H 0.5501 0.1978 0.8561 0.127 Uiso 0.427(7) 1 calc R . P A 1
C3A C 0.4746(6) 0.1206(5) 0.9283(5) 0.117(4) Uani 0.427(7) 1 d G U P A 1
H3A H 0.4885 0.1353 0.9721 0.140 Uiso 0.427(7) 1 calc R . P A 1
C4A C 0.4178(6) 0.0620(4) 0.9332(4) 0.111(3) Uani 0.427(7) 1 d G U P A 1
H4A H 0.3928 0.0366 0.9803 0.134 Uiso 0.427(7) 1 calc R . P A 1
C5A C 0.3976(5) 0.0404(4) 0.8693(5) 0.091(3) Uani 0.427(7) 1 d G U P A 1
H5A H 0.3587 0.0003 0.8726 0.109 Uiso 0.427(7) 1 calc R . P A 1
C6A C 0.4342(6) 0.0775(5) 0.8004(4) 0.095(3) Uani 0.427(7) 1 d G U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.7786(17) . ?
P1 C3 1.7989(18) . ?
P1 C9 1.8044(17) . ?
P1 C15 1.8207(17) . ?
Al1 O1 1.7743(12) . ?
Al1 O2 1.7595(12) . ?
Al1 C1 2.0965(17) . ?
Al1 C21 1.9792(18) . ?
O1 C22 1.355(2) . ?
O2 C37 1.355(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.553(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.388(3) . ?
C3 C8 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 C14 1.402(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.427(2) . ?
C22 C27 1.419(3) . ?
C23 C24 1.395(3) . ?
C23 C29 1.545(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 C26 1.384(3) . ?
C25 C28 1.513(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(3) . ?
C27 C33 1.555(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.546(3) . ?
C29 C31 1.538(3) . ?
C29 C32 1.532(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.547(3) . ?
C33 C35 1.528(3) . ?
C33 C36 1.527(3) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.429(3) . ?
C37 C42 1.425(3) . ?
C38 C39 1.395(3) . ?
C38 C48 1.542(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 C41 1.378(3) . ?
C40 C43 1.509(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(3) . ?
C42 C44 1.541(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(3) . ?
C44 C46 1.538(3) . ?
C44 C47 1.535(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.533(3) . ?
C48 C50 1.536(2) . ?
C48 C51 1.539(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
P2 C53 1.7805(17) . ?
P2 C54 1.8052(18) . ?
P2 C60 1.8223(18) . ?
P2 C66 1.7982(18) . ?
Al2 O3 1.7569(12) . ?
Al2 O4 1.7811(12) . ?
Al2 C53 2.0950(18) . ?
Al2 C72 1.9715(18) . ?
O3 C88 1.358(2) . ?
O4 C73 1.361(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.549(2) . ?
C53 H53 1.0000 . ?
C54 C55 1.387(3) . ?
C54 C59 1.397(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.396(3) . ?
C60 C65 1.389(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.372(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.394(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(3) . ?
C66 C71 1.392(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(3) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.426(3) . ?
C73 C78 1.427(3) . ?
C74 C75 1.396(3) . ?
C74 C84 1.544(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(3) . ?
C76 C77 1.384(3) . ?
C76 C79 1.516(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(3) . ?
C78 C80 1.551(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.538(3) . ?
C80 C82 1.535(3) . ?
C80 C83 1.532(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.542(3) . ?
C84 C86 1.529(3) . ?
C84 C87 1.540(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.424(2) . ?
C88 C93 1.425(2) . ?
C89 C90 1.400(2) . ?
C89 C95 1.540(2) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(3) . ?
C91 C92 1.384(3) . ?
C91 C94 1.509(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(2) . ?
C93 C99 1.541(2) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.537(2) . ?
C95 C97 1.525(2) . ?
C95 C98 1.537(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.534(2) . ?
C99 C101 1.537(2) . ?
C99 C102 1.539(2) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 C104 1.487(3) . ?
C104 C105 1.392(3) . ?
C104 C109 1.377(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.376(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.369(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.357(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.373(3) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 C111 1.488(6) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C116 1.3900 . ?
C116 H116 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C6A 1.425(11) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?

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 115.24(8) . . ?
C1 P1 C9 111.68(8) . . ?
C1 P1 C15 111.85(8) . . ?
C3 P1 C9 106.16(8) . . ?
C3 P1 C15 104.24(8) . . ?
C9 P1 C15 107.03(8) . . ?
O1 Al1 C1 103.92(6) . . ?
O1 Al1 C21 106.75(7) . . ?
O2 Al1 O1 111.79(6) . . ?
O2 Al1 C1 105.54(6) . . ?
O2 Al1 C21 114.15(7) . . ?
C21 Al1 C1 114.31(7) . . ?
C22 O1 Al1 145.14(11) . . ?
C37 O2 Al1 153.29(11) . . ?
P1 C1 Al1 122.64(9) . . ?
P1 C1 H1 104.3 . . ?
Al1 C1 H1 104.3 . . ?
C2 C1 P1 107.41(11) . . ?
C2 C1 Al1 112.15(11) . . ?
C2 C1 H1 104.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 122.63(14) . . ?
C4 C3 C8 119.93(17) . . ?
C8 C3 P1 117.36(14) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.47(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 120.1 . . ?
C7 C8 C3 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C10 C9 P1 119.50(13) . . ?
C10 C9 C14 119.32(16) . . ?
C14 C9 P1 121.19(13) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.03(17) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.52(17) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.86(17) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.38(17) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.90(17) . . ?
C13 C14 H14 120.1 . . ?
C16 C15 P1 122.35(13) . . ?
C16 C15 C20 119.17(16) . . ?
C20 C15 P1 118.16(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.29(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.04(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.04(17) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.28(18) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.18(17) . . ?
C19 C20 H20 119.9 . . ?
Al1 C21 H21A 109.5 . . ?
Al1 C21 H21B 109.5 . . ?
Al1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 120.83(15) . . ?
O1 C22 C27 120.86(15) . . ?
C27 C22 C23 118.30(15) . . ?
C22 C23 C29 123.24(15) . . ?
C24 C23 C22 117.31(16) . . ?
C24 C23 C29 119.43(16) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 122.94(17) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 116.87(17) . . ?
C24 C25 C28 121.76(18) . . ?
C26 C25 C28 121.28(18) . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.10(18) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 C33 125.26(16) . . ?
C26 C27 C22 117.25(16) . . ?
C26 C27 C33 117.48(16) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C30 110.84(15) . . ?
C31 C29 C23 110.74(15) . . ?
C31 C29 C30 105.55(15) . . ?
C32 C29 C23 111.38(15) . . ?
C32 C29 C30 107.07(15) . . ?
C32 C29 C31 111.04(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 109.02(15) . . ?
C35 C33 C27 111.25(15) . . ?
C35 C33 C34 108.33(16) . . ?
C36 C33 C27 113.70(15) . . ?
C36 C33 C34 105.42(16) . . ?
C36 C33 C35 108.85(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 119.89(15) . . ?
O2 C37 C42 121.27(16) . . ?
C42 C37 C38 118.79(16) . . ?
C37 C38 C48 122.52(15) . . ?
C39 C38 C37 117.96(17) . . ?
C39 C38 C48 119.43(16) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.21(18) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C43 121.4(2) . . ?
C41 C40 C39 117.49(17) . . ?
C41 C40 C43 121.16(19) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.05(18) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 C44 123.08(16) . . ?
C41 C42 C37 118.33(17) . . ?
C41 C42 C44 118.58(16) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C42 109.19(15) . . ?
C45 C44 C46 106.03(15) . . ?
C45 C44 C47 112.24(16) . . ?
C46 C44 C42 112.38(16) . . ?
C47 C44 C42 111.32(14) . . ?
C47 C44 C46 105.55(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C38 113.28(14) . . ?
C49 C48 C50 109.38(15) . . ?
C49 C48 C51 106.75(15) . . ?
C50 C48 C38 108.95(14) . . ?
C50 C48 C51 106.20(15) . . ?
C51 C48 C38 112.02(15) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 P2 C54 112.75(8) . . ?
C53 P2 C60 110.34(8) . . ?
C53 P2 C66 112.86(8) . . ?
C54 P2 C60 103.84(8) . . ?
C66 P2 C54 108.70(8) . . ?
C66 P2 C60 107.86(8) . . ?
O3 Al2 O4 111.24(6) . . ?
O3 Al2 C53 107.76(6) . . ?
O3 Al2 C72 114.01(7) . . ?
O4 Al2 C53 102.29(6) . . ?
O4 Al2 C72 110.79(7) . . ?
C72 Al2 C53 110.06(7) . . ?
C88 O3 Al2 160.71(11) . . ?
C73 O4 Al2 148.34(11) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
P2 C53 Al2 122.14(9) . . ?
P2 C53 H53 103.7 . . ?
Al2 C53 H53 103.7 . . ?
C52 C53 P2 109.09(12) . . ?
C52 C53 Al2 112.34(12) . . ?
C52 C53 H53 103.7 . . ?
C55 C54 P2 120.93(14) . . ?
C55 C54 C59 119.41(17) . . ?
C59 C54 P2 119.55(14) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.14(18) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.46(19) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.69(19) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.46(19) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 C54 119.83(18) . . ?
C58 C59 H59 120.1 . . ?
C61 C60 P2 116.30(15) . . ?
C65 C60 P2 124.77(15) . . ?
C65 C60 C61 118.78(18) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(2) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(2) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 120.3(2) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 P2 120.81(14) . . ?
C71 C66 P2 119.77(13) . . ?
C71 C66 C67 119.40(17) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.82(18) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.35(17) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.89(17) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.37(18) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.9 . . ?
C70 C71 C66 120.15(17) . . ?
C70 C71 H71 119.9 . . ?
Al2 C72 H72A 109.5 . . ?
Al2 C72 H72B 109.5 . . ?
Al2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 C73 C74 121.86(15) . . ?
O4 C73 C78 119.72(15) . . ?
C74 C73 C78 118.39(15) . . ?
C73 C74 C84 123.55(16) . . ?
C75 C74 C73 117.89(17) . . ?
C75 C74 C84 118.53(16) . . ?
C74 C75 H75 118.4 . . ?
C76 C75 C74 123.18(18) . . ?
C76 C75 H75 118.4 . . ?
C75 C76 C77 117.15(17) . . ?
C75 C76 C79 121.30(19) . . ?
C77 C76 C79 121.47(19) . . ?
C76 C77 H77 118.4 . . ?
C76 C77 C78 123.19(18) . . ?
C78 C77 H77 118.4 . . ?
C73 C78 C80 123.37(15) . . ?
C77 C78 C73 117.63(17) . . ?
C77 C78 C80 118.75(16) . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C78 111.61(16) . . ?
C82 C80 C78 108.18(15) . . ?
C82 C80 C81 106.11(16) . . ?
C83 C80 C78 114.25(15) . . ?
C83 C80 C81 105.76(16) . . ?
C83 C80 C82 110.63(16) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C74 112.12(16) . . ?
C86 C84 C74 110.75(15) . . ?
C86 C84 C85 106.28(16) . . ?
C86 C84 C87 112.40(16) . . ?
C87 C84 C74 110.16(15) . . ?
C87 C84 C85 104.96(16) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O3 C88 C89 120.02(15) . . ?
O3 C88 C93 120.88(15) . . ?
C89 C88 C93 119.04(15) . . ?
C88 C89 C95 122.94(15) . . ?
C90 C89 C88 118.24(16) . . ?
C90 C89 C95 118.65(15) . . ?
C89 C90 H90 118.4 . . ?
C91 C90 C89 123.25(17) . . ?
C91 C90 H90 118.4 . . ?
C90 C91 C92 116.98(16) . . ?
C90 C91 C94 121.81(17) . . ?
C92 C91 C94 121.11(17) . . ?
C91 C92 H92 118.2 . . ?
C91 C92 C93 123.64(16) . . ?
C93 C92 H92 118.2 . . ?
C88 C93 C99 123.19(15) . . ?
C92 C93 C88 118.18(16) . . ?
C92 C93 C99 118.63(15) . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C89 108.96(14) . . ?
C96 C95 C98 106.92(14) . . ?
C97 C95 C89 112.60(14) . . ?
C97 C95 C96 109.16(14) . . ?
C97 C95 C98 106.34(14) . . ?
C98 C95 C89 112.67(14) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C93 108.75(14) . . ?
C100 C99 C101 106.61(14) . . ?
C100 C99 C102 112.22(15) . . ?
C101 C99 C93 112.76(15) . . ?
C101 C99 C102 104.93(15) . . ?
C102 C99 C93 111.48(14) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C104 C103 H10J 109.5 . . ?
C104 C103 H10K 109.5 . . ?
C104 C103 H10L 109.5 . . ?
C105 C104 C103 121.7(2) . . ?
C109 C104 C103 120.7(2) . . ?
C109 C104 C105 117.6(2) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.1(2) . . ?
C106 C105 H105 119.5 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0(2) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.4(2) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.4 . . ?
C107 C108 C109 121.3(2) . . ?
C109 C108 H108 119.4 . . ?
C104 C109 H109 119.7 . . ?
C108 C109 C104 120.6(2) . . ?
C108 C109 H109 119.7 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
C112 C111 C110 120.4(3) . . ?
C112 C111 C116 120.0 . . ?
C116 C111 C110 119.5(3) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2AA 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 118.0(9) . . ?
C5A C6A C7A 121.9(9) . . ?
C5A C6A C1A 120.0 . . ?

_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 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czk-210720
_database_code_depnum_ccdc_archive 'CCDC 2232561'
loop_
_audit_author_name
_audit_author_address
'kang chenzhi'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C57 H78 Al O4 P, 0.5(C7 H8)'
_chemical_formula_sum            'C60.50 H82 Al O4 P'
_chemical_formula_weight         931.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P O Al'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9446(4)
_cell_length_b                   14.8659(6)
_cell_length_c                   17.9817(7)
_cell_angle_alpha                109.495(4)
_cell_angle_beta                 92.100(3)
_cell_angle_gamma                107.404(3)
_cell_volume                     3076.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      58.3110
_cell_measurement_theta_min      2.6510
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25538
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.852
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   2.00   1.00    8.20    --    0.86 110.00 -16.00   28
  2  ω    -84.00 -39.00   1.00   10.50    --  -74.09 110.00 -16.00   45
  3  ω   -140.00-115.00   1.00   10.50    --  -74.09-110.00-111.00   25
  4  ω    100.00 127.00   1.00   10.50    --   75.81 110.00 -16.00   27
  5  ω     35.00 112.00   1.00   10.50    --   75.81-110.00-111.00   77
  6  ω     37.00  65.00   1.00    8.20    --    0.86  57.00-180.00   28
  7  ω    -79.00 -50.00   1.00    8.20    --    0.86 178.00 -60.00   29
  8  ω    -23.00  57.00   1.00    8.20    --    0.86  77.00  60.00   80
  9  ω    -75.00 -40.00   1.00    8.20    --    0.86 178.00 120.00   35
 10  ω    -22.00  35.00   1.00    8.20    --    0.86  57.00-180.00   57
 11  ω    -26.00   0.00   1.00   10.50    --  -74.09  19.00 -90.00   26
 12  ω    -41.00   3.00   1.00   10.50    --  -74.09  37.00  90.00   44
 13  ω    -70.00 -27.00   1.00   10.50    --  -74.09  77.00-180.00   43
 14  ω   -100.00 -73.00   1.00   10.50    --  -74.09  77.00-180.00   27
 15  ω    -79.00  -1.00   1.00   10.50    --  -74.09  77.00 -90.00   78
 16  ω    -65.00  -3.00   1.00   10.50    --  -74.09  57.00 -90.00   62
 17  ω    -34.00   1.00   1.00   10.50    --  -74.09  57.00   0.00   35
 18  ω    -49.00   1.00   1.00   10.50    --  -74.09  57.00 -30.00   50
 19  ω    -62.00 -35.00   1.00   10.50    --  -74.09  57.00   0.00   27
 20  ω    -30.00  -5.00   1.00   10.50    --  -74.09 110.00 -16.00   25
 21  ω   -154.00 -50.00   1.00   10.50    --  -74.09 -37.00 120.00  104
 22  ω     41.00  66.00   1.00   10.50    --   75.81 -57.00 -90.00   25
 23  ω     -3.00  26.00   1.00   10.50    --   75.81 -19.00 -60.00   29
 24  ω     -5.00  23.00   1.00   10.50    --   75.81 -19.00   0.00   28
 25  ω     -6.00  26.00   1.00   10.50    --   75.81 -19.00 -30.00   32
 26  ω     -5.00  20.00   1.00   10.50    --   75.81 -19.00  30.00   25
 27  ω     -5.00  26.00   1.00   10.50    --   75.81 -19.00 150.00   31
 28  ω     50.00 117.00   1.00   10.50    --   75.81-125.00  90.00   67
 29  ω     -6.00  26.00   1.00   10.50    --   75.81 -19.00-120.00   32
 30  ω     -6.00  20.00   1.00   10.50    --   75.81 -19.00-180.00   26
 31  ω     50.00 107.00   1.00   10.50    --   75.81-125.00 150.00   57
 32  ω      2.00  66.00   1.00   10.50    --   75.81 -57.00  60.00   64
 33  ω      9.00  61.00   1.00   10.50    --   75.81 -57.00 120.00   52
 34  ω     -6.00  19.00   1.00   10.50    --   75.81 -19.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0592752000
_diffrn_orient_matrix_UB_12      0.0750650000
_diffrn_orient_matrix_UB_13      -0.0389491000
_diffrn_orient_matrix_UB_21      0.0240775000
_diffrn_orient_matrix_UB_22      0.0876763000
_diffrn_orient_matrix_UB_23      0.0809809000
_diffrn_orient_matrix_UB_31      0.1087590000
_diffrn_orient_matrix_UB_32      -0.0156602000
_diffrn_orient_matrix_UB_33      0.0194836000
_diffrn_oxdiff_digest_frames     
;
01589e7a2a45ac9d52ecb01c905c15c4e8000257ee0
;
_diffrn_oxdiff_digest_hkl        
;
01906c031d782b85efc7452cde43dbb8ca63ca
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7134
_reflns_number_total             8588
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.92
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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)'
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     576
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1647P)²+4.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2786
_refine_special_details          
;
 ?
;
_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. Rigid bond restraints
 C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74: within 14A with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C61(0.25) H61(0.25) C62(0.25) H62(0.25) C63(0.25) H63(0.25)
 C64(0.25) H64(0.25) C65(0.25) H65(0.25) C66(0.25) C67(0.25) H67A(0.25)
 H67B(0.25) H67C(0.25) C68(0.25) H68(0.25) C69(0.25) H69(0.25) C70(0.25)
 H70(0.25) C71(0.25) H71(0.25) C72(0.25) H72(0.25) C73(0.25) C74(0.25)
 H74A(0.25) H74B(0.25) H74C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
5.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C27(H27), C29(H29), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
5.d Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66), C68(C69,C70,C71,C72,C73)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C67(H67A,H67B,H67C),
 C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49884(9) 0.84839(9) 0.59015(7) 0.0310(3) Uani 1 1 d . . . . .
Al1 Al 0.19844(10) 0.39377(10) 0.72101(8) 0.0287(4) Uani 1 1 d . . . . .
O1 O 0.0565(2) 0.3712(2) 0.70900(17) 0.0301(7) Uani 1 1 d . . . . .
O2 O 0.2445(2) 0.4049(2) 0.81864(18) 0.0312(7) Uani 1 1 d . . . . .
O3 O 0.2582(3) 0.5141(2) 0.71501(18) 0.0354(8) Uani 1 1 d . . . . .
O4 O 0.2634(3) 0.6652(2) 0.7084(2) 0.0417(8) Uani 1 1 d . . . . .
C1 C 0.2949(4) 0.5803(3) 0.6806(3) 0.0334(11) Uani 1 1 d . . . . .
C2 C 0.3623(4) 0.5772(3) 0.6253(3) 0.0331(11) Uani 1 1 d . . . . .
C3 C 0.3888(4) 0.6588(3) 0.5904(3) 0.0330(11) Uani 1 1 d . . . . .
H3A H 0.3273 0.6859 0.5935 0.040 Uiso 1 1 calc R . . . .
H3B H 0.3938 0.6280 0.5332 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4977(4) 0.7494(3) 0.6315(3) 0.0339(11) Uani 1 1 d . . . . .
C5 C 0.5063(4) 0.7952(4) 0.7228(3) 0.0405(12) Uani 1 1 d . . . . .
H5A H 0.5781 0.8475 0.7451 0.061 Uiso 1 1 calc GR . . . .
H5B H 0.4978 0.7420 0.7450 0.061 Uiso 1 1 calc GR . . . .
H5C H 0.4486 0.8254 0.7363 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.5977(4) 0.7161(4) 0.6125(3) 0.0434(12) Uani 1 1 d . . . . .
H6A H 0.5934 0.6857 0.5545 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.5993 0.6664 0.6367 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.6645 0.7750 0.6341 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.4007(4) 0.4885(4) 0.5902(3) 0.0390(12) Uani 1 1 d . . . . .
H7A H 0.4808 0.5108 0.6011 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.3766 0.4587 0.5323 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.3697 0.4378 0.6141 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.1643(5) 0.6554(4) 0.7404(4) 0.0621(17) Uani 1 1 d . . . . .
H8A H 0.1037 0.6045 0.6995 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.1515 0.7205 0.7576 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.1690 0.6343 0.7862 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.2379(4) 0.2809(4) 0.6465(3) 0.0351(11) Uani 1 1 d . . . . .
H9A H 0.1869 0.2163 0.6450 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.3127 0.2866 0.6647 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.2337 0.2840 0.5929 0.053 Uiso 1 1 calc GR . . . .
C10 C -0.0195(3) 0.4100(3) 0.6911(3) 0.0294(10) Uani 1 1 d . . . . .
C11 C -0.0705(4) 0.4601(3) 0.7529(3) 0.0321(11) Uani 1 1 d . . . . .
C12 C -0.1410(4) 0.5070(4) 0.7338(3) 0.0350(11) Uani 1 1 d . . . . .
H12 H -0.1724 0.5436 0.7753 0.042 Uiso 1 1 calc R . . . .
C13 C -0.1669(4) 0.5023(4) 0.6570(3) 0.0343(11) Uani 1 1 d . . . . .
C14 C -0.1249(4) 0.4456(4) 0.5975(3) 0.0339(11) Uani 1 1 d . . . . .
H14 H -0.1457 0.4392 0.5443 0.041 Uiso 1 1 calc R . . . .
C15 C -0.0529(3) 0.3963(3) 0.6104(3) 0.0305(10) Uani 1 1 d . . . . .
C16 C -0.2446(4) 0.5529(4) 0.6393(3) 0.0459(13) Uani 1 1 d . . . . .
H16A H -0.2126 0.6262 0.6671 0.069 Uiso 1 1 calc R . . . .
H16B H -0.3142 0.5278 0.6575 0.069 Uiso 1 1 calc R . . . .
H16C H -0.2575 0.5375 0.5816 0.069 Uiso 1 1 calc R . . . .
C17 C -0.0551(4) 0.4613(4) 0.8388(3) 0.0354(11) Uani 1 1 d . . . . .
C18 C -0.1317(4) 0.5075(4) 0.8905(3) 0.0449(13) Uani 1 1 d . . . . .
H18A H -0.1113 0.5795 0.8986 0.067 Uiso 1 1 calc GR . . . .
H18B H -0.1251 0.4998 0.9423 0.067 Uiso 1 1 calc GR . . . .
H18C H -0.2075 0.4727 0.8635 0.067 Uiso 1 1 calc GR . . . .
C19 C -0.0857(4) 0.3521(4) 0.8357(3) 0.0384(12) Uani 1 1 d . . . . .
H19A H -0.1622 0.3152 0.8108 0.058 Uiso 1 1 calc GR . . . .
H19B H -0.0764 0.3521 0.8901 0.058 Uiso 1 1 calc GR . . . .
H19C H -0.0381 0.3192 0.8043 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.0613(4) 0.5234(4) 0.8821(3) 0.0398(12) Uani 1 1 d . . . . .
H20A H 0.1130 0.4926 0.8543 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.0667 0.5247 0.9370 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.0790 0.5925 0.8829 0.060 Uiso 1 1 calc GR . . . .
C21 C -0.0147(4) 0.3312(4) 0.5379(3) 0.0344(11) Uani 1 1 d . . . . .
C22 C -0.0809(4) 0.3138(4) 0.4586(3) 0.0437(12) Uani 1 1 d . . . . .
H22A H -0.1593 0.2870 0.4606 0.066 Uiso 1 1 calc GR . . . .
H22B H -0.0607 0.2652 0.4146 0.066 Uiso 1 1 calc GR . . . .
H22C H -0.0647 0.3780 0.4500 0.066 Uiso 1 1 calc GR . . . .
C23 C -0.0309(4) 0.2259(4) 0.5410(3) 0.0374(11) Uani 1 1 d . . . . .
H23A H 0.0106 0.2328 0.5904 0.056 Uiso 1 1 calc GR . . . .
H23B H -0.0048 0.1861 0.4950 0.056 Uiso 1 1 calc GR . . . .
H23C H -0.1089 0.1915 0.5395 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.1051(4) 0.3835(4) 0.5326(3) 0.0367(11) Uani 1 1 d . . . . .
H24A H 0.1114 0.4457 0.5225 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.1292 0.3381 0.4889 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.1512 0.4003 0.5830 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.3226(4) 0.3712(3) 0.8411(3) 0.0291(10) Uani 1 1 d . . . . .
C26 C 0.2911(4) 0.2766(4) 0.8519(3) 0.0323(11) Uani 1 1 d . . . . .
C27 C 0.3725(4) 0.2334(4) 0.8577(3) 0.0356(11) Uani 1 1 d . . . . .
H27 H 0.3516 0.1682 0.8611 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4817(4) 0.2826(4) 0.8585(3) 0.0362(11) Uani 1 1 d . . . . .
C29 C 0.5110(4) 0.3813(4) 0.8618(3) 0.0334(11) Uani 1 1 d . . . . .
H29 H 0.5867 0.4179 0.8677 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4356(4) 0.4304(3) 0.8571(3) 0.0310(10) Uani 1 1 d . . . . .
C31 C 0.5660(4) 0.2316(4) 0.8599(3) 0.0472(13) Uani 1 1 d . . . . .
H31A H 0.5460 0.1887 0.8919 0.071 Uiso 1 1 calc GR . . . .
H31B H 0.6379 0.2830 0.8835 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.5689 0.1899 0.8053 0.071 Uiso 1 1 calc GR . . . .
C32 C 0.1737(4) 0.2261(4) 0.8641(3) 0.0362(11) Uani 1 1 d . . . . .
C33 C 0.0876(4) 0.1844(4) 0.7890(3) 0.0376(11) Uani 1 1 d . . . . .
H33A H 0.0892 0.2388 0.7695 0.056 Uiso 1 1 calc GR . . . .
H33B H 0.0147 0.1574 0.8022 0.056 Uiso 1 1 calc GR . . . .
H33C H 0.1041 0.1303 0.7476 0.056 Uiso 1 1 calc GR . . . .
C34 C 0.1419(4) 0.3043(4) 0.9305(3) 0.0387(12) Uani 1 1 d . . . . .
H34A H 0.1927 0.3269 0.9799 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.0672 0.2738 0.9391 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.1455 0.3623 0.9151 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.1663(4) 0.1369(4) 0.8915(3) 0.0446(13) Uani 1 1 d . . . . .
H35A H 0.1833 0.0840 0.8494 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.0920 0.1097 0.9024 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.2188 0.1604 0.9401 0.067 Uiso 1 1 calc GR . . . .
C36 C 0.4802(4) 0.5453(4) 0.8731(3) 0.0341(11) Uani 1 1 d . . . . .
C37 C 0.4001(4) 0.5997(4) 0.9053(3) 0.0446(13) Uani 1 1 d . . . . .
H37A H 0.3383 0.5792 0.8633 0.067 Uiso 1 1 calc GR . . . .
H37B H 0.4370 0.6729 0.9229 0.067 Uiso 1 1 calc GR . . . .
H37C H 0.3732 0.5822 0.9506 0.067 Uiso 1 1 calc GR . . . .
C38 C 0.5139(4) 0.5631(4) 0.7966(3) 0.0437(12) Uani 1 1 d . . . . .
H38A H 0.5696 0.5318 0.7784 0.066 Uiso 1 1 calc GR . . . .
H38B H 0.5438 0.6359 0.8078 0.066 Uiso 1 1 calc GR . . . .
H38C H 0.4496 0.5328 0.7550 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.5836(4) 0.5956(4) 0.9358(3) 0.0439(12) Uani 1 1 d . . . . .
H39A H 0.5677 0.5796 0.9837 0.066 Uiso 1 1 calc GR . . . .
H39B H 0.6071 0.6690 0.9496 0.066 Uiso 1 1 calc GR . . . .
H39C H 0.6420 0.5702 0.9141 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.4149(4) 0.9221(3) 0.6351(3) 0.0342(11) Uani 1 1 d . . . . .
C41 C 0.3210(4) 0.8830(4) 0.6657(3) 0.0389(12) Uani 1 1 d . . . . .
H41 H 0.3039 0.8178 0.6690 0.047 Uiso 1 1 calc R . . . .
C42 C 0.2532(4) 0.9403(4) 0.6913(3) 0.0442(13) Uani 1 1 d . . . . .
H42 H 0.1888 0.9136 0.7113 0.053 Uiso 1 1 calc R . . . .
C43 C 0.2784(4) 1.0353(4) 0.6878(3) 0.0481(13) Uani 1 1 d . . . . .
H43 H 0.2310 1.0736 0.7052 0.058 Uiso 1 1 calc R . . . .
C44 C 0.3712(5) 1.0753(4) 0.6594(3) 0.0465(13) Uani 1 1 d . . . . .
H44 H 0.3885 1.1415 0.6582 0.056 Uiso 1 1 calc R . . . .
C45 C 0.4394(4) 1.0197(4) 0.6328(3) 0.0406(12) Uani 1 1 d . . . . .
H45 H 0.5033 1.0474 0.6127 0.049 Uiso 1 1 calc R . . . .
C46 C 0.6790(4) 1.0044(4) 0.6867(3) 0.0403(12) Uani 1 1 d . . . . .
H46 H 0.6340 1.0082 0.7274 0.048 Uiso 1 1 calc R . . . .
C47 C 0.7863(4) 1.0670(4) 0.7034(3) 0.0482(14) Uani 1 1 d . . . . .
H47 H 0.8157 1.1135 0.7562 0.058 Uiso 1 1 calc R . . . .
C48 C 0.8516(4) 1.0628(4) 0.6441(4) 0.0536(15) Uani 1 1 d . . . . .
H48 H 0.9256 1.1063 0.6563 0.064 Uiso 1 1 calc R . . . .
C49 C 0.8099(4) 0.9960(4) 0.5676(4) 0.0507(14) Uani 1 1 d . . . . .
H49 H 0.8552 0.9938 0.5271 0.061 Uiso 1 1 calc R . . . .
C50 C 0.7023(4) 0.9318(4) 0.5487(3) 0.0423(12) Uani 1 1 d . . . . .
H50 H 0.6736 0.8862 0.4955 0.051 Uiso 1 1 calc R . . . .
C51 C 0.6369(4) 0.9348(4) 0.6085(3) 0.0363(11) Uani 1 1 d . . . . .
C52 C 0.4473(4) 0.7925(3) 0.4845(3) 0.0305(10) Uani 1 1 d . . . . .
C53 C 0.3557(4) 0.8091(3) 0.4557(3) 0.0351(11) Uani 1 1 d . . . . .
H53 H 0.3223 0.8512 0.4914 0.042 Uiso 1 1 calc R . . . .
C54 C 0.3136(4) 0.7644(4) 0.3755(3) 0.0372(11) Uani 1 1 d . . . . .
H54 H 0.2513 0.7758 0.3560 0.045 Uiso 1 1 calc R . . . .
C55 C 0.3616(4) 0.7032(4) 0.3235(3) 0.0423(12) Uani 1 1 d . . . . .
H55 H 0.3325 0.6729 0.2683 0.051 Uiso 1 1 calc R . . . .
C56 C 0.4519(4) 0.6859(4) 0.3514(3) 0.0422(12) Uani 1 1 d . . . . .
H56 H 0.4846 0.6436 0.3154 0.051 Uiso 1 1 calc R . . . .
C57 C 0.4944(4) 0.7294(4) 0.4305(3) 0.0388(12) Uani 1 1 d . . . . .
H57 H 0.5563 0.7169 0.4492 0.047 Uiso 1 1 calc R . . . .
C61 C -0.1256(12) 0.9161(10) 0.8185(7) 0.0433(19) Uani 0.25 1 d . U P . .
H61 H -0.1585 0.9629 0.8125 0.052 Uiso 0.25 1 calc R . P . .
C62 C -0.1127(12) 0.9062(10) 0.8921(6) 0.0438(19) Uani 0.25 1 d G U P . .
H62 H -0.1368 0.9463 0.9365 0.053 Uiso 0.25 1 calc R . P . .
C63 C -0.0645(12) 0.8377(10) 0.9008(6) 0.0436(19) Uani 0.25 1 d G U P . .
H63 H -0.0556 0.8309 0.9512 0.052 Uiso 0.25 1 calc R . P . .
C64 C -0.0291(12) 0.7790(10) 0.8359(7) 0.0433(19) Uani 0.25 1 d G U P . .
H64 H 0.0038 0.7321 0.8418 0.052 Uiso 0.25 1 calc R . P . .
C65 C -0.0420(12) 0.7888(10) 0.7622(6) 0.0434(18) Uani 0.25 1 d G U P . .
H65 H -0.0179 0.7487 0.7178 0.052 Uiso 0.25 1 calc R . P . .
C66 C -0.0903(12) 0.8574(10) 0.7535(6) 0.0440(18) Uani 0.25 1 d G U P . .
C67 C -0.1052(18) 0.8618(16) 0.6837(12) 0.0432(19) Uani 0.25 1 d . U P . .
H67A H -0.1341 0.7931 0.6437 0.065 Uiso 0.25 1 calc GR . P . .
H67B H -0.0354 0.8982 0.6715 0.065 Uiso 0.25 1 calc GR . P . .
H67C H -0.1577 0.8974 0.6828 0.065 Uiso 0.25 1 calc GR . P . .
C68 C 0.3032(10) 0.8509(7) 0.9765(7) 0.0389(19) Uani 0.25 1 d . U P . .
H68 H 0.2745 0.7841 0.9764 0.047 Uiso 0.25 1 calc R . P . .
C69 C 0.3351(11) 0.8664(7) 0.9075(5) 0.039(2) Uani 0.25 1 d G U P . .
H69 H 0.3281 0.8103 0.8603 0.047 Uiso 0.25 1 calc R . P . .
C70 C 0.3771(11) 0.9642(9) 0.9077(5) 0.039(2) Uani 0.25 1 d G U P . .
H70 H 0.3988 0.9748 0.8606 0.046 Uiso 0.25 1 calc R . P . .
C71 C 0.3872(10) 1.0464(7) 0.9768(6) 0.0371(19) Uani 0.25 1 d G U P . .
H71 H 0.4159 1.1132 0.9768 0.044 Uiso 0.25 1 calc R . P . .
C72 C 0.3554(11) 1.0308(7) 1.0457(5) 0.0384(19) Uani 0.25 1 d G U P . .
H72 H 0.3623 1.0870 1.0929 0.046 Uiso 0.25 1 calc R . P . .
C73 C 0.3134(11) 0.9331(8) 1.0456(5) 0.0370(19) Uani 0.25 1 d G U P . .
C74 C 0.2896(16) 0.9213(15) 1.1124(11) 0.0348(19) Uani 0.25 1 d . U P . .
H74A H 0.2734 0.9806 1.1469 0.052 Uiso 0.25 1 calc GR . P . .
H74B H 0.3520 0.9139 1.1393 0.052 Uiso 0.25 1 calc GR . P . .
H74C H 0.2255 0.8607 1.1011 0.052 Uiso 0.25 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.854(4) . ?
P1 C40 1.796(5) . ?
P1 C51 1.804(5) . ?
P1 C52 1.808(5) . ?
Al1 O1 1.758(3) . ?
Al1 O2 1.771(3) . ?
Al1 O3 1.766(3) . ?
Al1 C9 1.984(5) . ?
O1 C10 1.357(5) . ?
O2 C25 1.358(5) . ?
O3 C1 1.314(5) . ?
O4 C1 1.382(5) . ?
O4 C8 1.412(6) . ?
C1 C2 1.344(7) . ?
C2 C3 1.503(6) . ?
C2 C7 1.498(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.572(7) . ?
C4 C5 1.537(7) . ?
C4 C6 1.530(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.422(6) . ?
C10 C15 1.429(6) . ?
C11 C12 1.397(6) . ?
C11 C17 1.543(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(7) . ?
C13 C14 1.365(7) . ?
C13 C16 1.505(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(6) . ?
C15 C21 1.541(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.538(7) . ?
C17 C19 1.532(7) . ?
C17 C20 1.527(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.538(7) . ?
C21 C23 1.536(7) . ?
C21 C24 1.536(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.423(6) . ?
C25 C30 1.424(6) . ?
C26 C27 1.405(6) . ?
C26 C32 1.541(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 C29 1.382(7) . ?
C28 C31 1.507(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(6) . ?
C30 C36 1.550(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.538(7) . ?
C32 C34 1.531(7) . ?
C32 C35 1.539(7) . ?
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 1.516(7) . ?
C36 C38 1.538(7) . ?
C36 C39 1.533(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.399(7) . ?
C40 C45 1.404(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.376(7) . ?
C46 C51 1.408(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(7) . ?
C52 C53 1.396(7) . ?
C52 C57 1.405(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(7) . ?
C57 H57 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C67 1.29(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 C74 1.305(19) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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
C40 P1 C4 113.2(2) . . ?
C40 P1 C51 106.9(2) . . ?
C40 P1 C52 106.3(2) . . ?
C51 P1 C4 109.0(2) . . ?
C51 P1 C52 110.6(2) . . ?
C52 P1 C4 110.8(2) . . ?
O1 Al1 O2 109.69(15) . . ?
O1 Al1 O3 105.34(15) . . ?
O1 Al1 C9 112.15(19) . . ?
O2 Al1 C9 106.50(17) . . ?
O3 Al1 O2 106.34(15) . . ?
O3 Al1 C9 116.60(18) . . ?
C10 O1 Al1 141.9(3) . . ?
C25 O2 Al1 127.6(3) . . ?
C1 O3 Al1 157.1(3) . . ?
C1 O4 C8 117.7(4) . . ?
O3 C1 O4 114.6(4) . . ?
O3 C1 C2 128.1(4) . . ?
C2 C1 O4 117.2(4) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 C7 121.9(4) . . ?
C7 C2 C3 118.6(4) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.3(4) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 P1 106.7(3) . . ?
C5 C4 P1 108.5(3) . . ?
C5 C4 C3 113.5(4) . . ?
C6 C4 P1 109.4(3) . . ?
C6 C4 C3 110.7(4) . . ?
C6 C4 C5 108.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C9 H9A 109.5 . . ?
Al1 C9 H9B 109.5 . . ?
Al1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 119.6(4) . . ?
O1 C10 C15 120.7(4) . . ?
C11 C10 C15 119.6(4) . . ?
C10 C11 C17 123.0(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C17 118.8(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C16 120.8(4) . . ?
C14 C13 C12 117.8(4) . . ?
C14 C13 C16 121.4(4) . . ?
C13 C14 H14 118.0 . . ?
C13 C14 C15 123.9(4) . . ?
C15 C14 H14 118.0 . . ?
C10 C15 C21 123.9(4) . . ?
C14 C15 C10 117.2(4) . . ?
C14 C15 C21 118.9(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C11 112.4(4) . . ?
C19 C17 C11 108.9(4) . . ?
C19 C17 C18 105.9(4) . . ?
C20 C17 C11 112.1(4) . . ?
C20 C17 C18 106.3(4) . . ?
C20 C17 C19 111.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C15 112.0(4) . . ?
C23 C21 C15 110.7(4) . . ?
C23 C21 C22 106.3(4) . . ?
C24 C21 C15 111.2(4) . . ?
C24 C21 C22 105.6(4) . . ?
C24 C21 C23 110.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 119.6(4) . . ?
O2 C25 C30 121.3(4) . . ?
C26 C25 C30 119.1(4) . . ?
C25 C26 C32 121.8(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C32 120.0(4) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.3(4) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 117.5(4) . . ?
C27 C28 C31 120.9(4) . . ?
C29 C28 C31 121.6(4) . . ?
C28 C29 H29 118.1 . . ?
C28 C29 C30 123.7(4) . . ?
C30 C29 H29 118.1 . . ?
C25 C30 C36 124.9(4) . . ?
C29 C30 C25 116.9(4) . . ?
C29 C30 C36 118.2(4) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C26 114.2(4) . . ?
C33 C32 C35 106.6(4) . . ?
C34 C32 C26 108.1(4) . . ?
C34 C32 C33 109.0(4) . . ?
C34 C32 C35 107.2(4) . . ?
C35 C32 C26 111.6(4) . . ?
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 . . ?
C37 C36 C30 113.3(4) . . ?
C37 C36 C38 110.1(4) . . ?
C37 C36 C39 106.4(4) . . ?
C38 C36 C30 110.2(4) . . ?
C39 C36 C30 109.9(4) . . ?
C39 C36 C38 106.8(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P1 122.5(4) . . ?
C41 C40 C45 119.1(4) . . ?
C45 C40 P1 118.2(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C47 C46 H46 120.4 . . ?
C47 C46 C51 119.1(5) . . ?
C51 C46 H46 120.4 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(5) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.3(5) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 P1 117.9(4) . . ?
C50 C51 P1 121.9(4) . . ?
C50 C51 C46 120.1(5) . . ?
C53 C52 P1 119.5(3) . . ?
C53 C52 C57 118.7(4) . . ?
C57 C52 P1 121.7(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(5) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(5) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.5(5) . . ?
C56 C57 H57 119.7 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C67 C66 C61 121.4(12) . . ?
C67 C66 C65 118.5(12) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C73 120.0 . . ?
C73 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C74 C73 C68 121.5(11) . . ?
C74 C73 C72 118.4(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_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 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czk-221220
_database_code_depnum_ccdc_archive 'CCDC 2232560'
loop_
_audit_author_name
_audit_author_address
'kang chenzhi'
;Xiamen University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C57 H78 Al O4 P, 0.75(C6 H6), 0.25(C6)'
_chemical_formula_sum            'C63 H82.50 Al O4 P'
_chemical_formula_weight         961.73
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6448(2)
_cell_length_b                   15.3492(2)
_cell_length_c                   16.4061(2)
_cell_angle_alpha                67.9540(10)
_cell_angle_beta                 89.1970(10)
_cell_angle_gamma                74.8020(10)
_cell_volume                     2835.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0320
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.981
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10293
_reflns_number_total             10645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.019
_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)+(0.0463P)²+1.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
 ?
;
_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. Restrained distances
 C4-C5 = C5-C6 = C4-C5A = C5A-C6A
 1.5 with sigma of 0.03
 C4-H4
 0.99 with sigma of 0.02
3. Rigid bond restraints
 C61, C62, C63, C64, C65, C66, C61A, C62A, C63A, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61B, C62B, C63B, C64B, C65B, C66B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C61A \\sim C62A
\\sim C63A \\sim C64A \\sim C65A \\sim C66A: within 12A with sigma of 0.015 and
sigma for terminal atoms of 0.015
C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B \\sim C66B: within 6A with
sigma of 0.015 and sigma for terminal atoms of 0.015
C5 \\sim C6 \\sim C5A \\sim C6A: within 4A with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Fixed Sof: C61(0.25) H61(0.25) C62(0.25) H62(0.25) C63(0.25) H63(0.25)
 C64(0.25) H64(0.25) C65(0.25) H65(0.25) C66(0.25) H66(0.25) C61A(0.5)
 H61A(0.5) C62A(0.5) H62A(0.5) C63A(0.5) H63A(0.5) C64A(0.5) H64A(0.5)
 C65A(0.5) H65A(0.5) C66A(0.5) H66A(0.5) C61B(0.25) C62B(0.25) C63B(0.25)
 C64B(0.25) C65B(0.25) C66B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C5A(H5AA,H5AB)
6.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C34(H34), C37(H37), C49(H49), C52(H52), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A),
 C65A(H65A), C66A(H66A)
6.d Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66), C61A(C62A,C63A,C64A,C65A,C66A), C61B(C62B,C63B,C64B,
 C65B,C66B)
6.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.87862(2) 0.18173(2) 0.80943(2) 0.01657(8) Uani 1 1 d . . . . .
Al1 Al 0.81953(3) 0.39885(2) 0.30100(2) 0.01760(8) Uani 1 1 d . . . . .
O1 O 0.75327(7) 0.25465(6) 0.53384(5) 0.02685(19) Uani 1 1 d . . . . .
C1 C 0.81158(10) 0.32152(8) 0.49151(7) 0.0199(2) Uani 1 1 d . . . . .
O2 O 0.77585(7) 0.37828(6) 0.40848(5) 0.02236(17) Uani 1 1 d . . . . .
C2 C 0.89495(10) 0.32238(8) 0.54034(7) 0.0213(2) Uani 1 1 d . . . . .
O3 O 0.76150(6) 0.32994(6) 0.25974(5) 0.02055(17) Uani 1 1 d . . . . .
C3 C 0.92376(10) 0.25056(8) 0.63506(7) 0.0205(2) Uani 1 1 d . . . . .
H3A H 1.0017 0.2417 0.6526 0.025 Uiso 1 1 calc R . . . .
H3B H 0.9165 0.1864 0.6390 0.025 Uiso 1 1 calc R . . . .
O4 O 0.76250(7) 0.52380(6) 0.24002(5) 0.02161(17) Uani 1 1 d . . . . .
C4 C 0.85037(10) 0.28298(8) 0.70120(7) 0.0201(2) Uani 1 1 d D . . . .
H4 H 0.7720(11) 0.2919(12) 0.6822(9) 0.024 Uiso 1 1 d DR . . . .
C5 C 0.85553(14) 0.38003(10) 0.70447(10) 0.0268(4) Uani 0.817(4) 1 d D U P A 2
H5A H 0.9296 0.3886 0.6910 0.032 Uiso 0.817(4) 1 calc R . P A 2
H5B H 0.8448 0.3776 0.7651 0.032 Uiso 0.817(4) 1 calc R . P A 2
C6 C 0.7689(2) 0.46835(13) 0.63938(14) 0.0369(5) Uani 0.817(4) 1 d D U P A 2
H6A H 0.7760 0.5283 0.6442 0.055 Uiso 0.817(4) 1 calc R . P A 2
H6B H 0.6952 0.4612 0.6532 0.055 Uiso 0.817(4) 1 calc R . P A 2
H6C H 0.7800 0.4720 0.5791 0.055 Uiso 0.817(4) 1 calc R . P A 2
C5A C 0.7325(5) 0.3467(4) 0.6779(4) 0.0208(15) Uani 0.183(4) 1 d D U P A 1
H5AA H 0.6954 0.3360 0.7330 0.025 Uiso 0.183(4) 1 calc R . P A 1
H5AB H 0.6941 0.3251 0.6401 0.025 Uiso 0.183(4) 1 calc R . P A 1
C6A C 0.7191(8) 0.4560(6) 0.6305(6) 0.0300(18) Uani 0.183(4) 1 d D U P A 1
H6AA H 0.6407 0.4912 0.6173 0.045 Uiso 0.183(4) 1 calc R . P A 1
H6AB H 0.7545 0.4679 0.5753 0.045 Uiso 0.183(4) 1 calc R . P A 1
H6AC H 0.7537 0.4792 0.6684 0.045 Uiso 0.183(4) 1 calc R . P A 1
C7 C 0.96365(12) 0.39243(10) 0.50480(9) 0.0338(3) Uani 1 1 d . . . . .
H7A H 0.9677 0.4251 0.5453 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.9301 0.4415 0.4467 0.051 Uiso 1 1 calc GR . . . .
H7C H 1.0380 0.3565 0.4992 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.65572(11) 0.26043(11) 0.48679(8) 0.0314(3) Uani 1 1 d . . . . .
H8A H 0.6748 0.2490 0.4329 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.6041 0.3255 0.4711 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.6214 0.2107 0.5241 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.81424(9) 0.08926(8) 0.81195(8) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.76790(11) 0.08876(10) 0.73564(8) 0.0303(3) Uani 1 1 d . . . . .
H10 H 0.7681 0.1390 0.6799 0.036 Uiso 1 1 calc R . . . .
C11 C 0.72136(14) 0.01417(11) 0.74184(10) 0.0426(4) Uani 1 1 d . . . . .
H11 H 0.6900 0.0132 0.6900 0.051 Uiso 1 1 calc R . . . .
C12 C 0.72042(13) -0.05895(10) 0.82325(10) 0.0382(3) Uani 1 1 d . . . . .
H12 H 0.6890 -0.1099 0.8268 0.046 Uiso 1 1 calc R . . . .
C13 C 0.76520(11) -0.05795(10) 0.89954(9) 0.0309(3) Uani 1 1 d . . . . .
H13 H 0.7638 -0.1078 0.9552 0.037 Uiso 1 1 calc R . . . .
C14 C 0.81203(10) 0.01598(9) 0.89419(8) 0.0259(3) Uani 1 1 d . . . . .
H14 H 0.8426 0.0170 0.9463 0.031 Uiso 1 1 calc R . . . .
C15 C 1.02520(9) 0.13001(8) 0.83395(7) 0.0182(2) Uani 1 1 d . . . . .
C16 C 1.07566(10) 0.03002(8) 0.85984(7) 0.0221(2) Uani 1 1 d . . . . .
H16 H 1.0327 -0.0138 0.8650 0.026 Uiso 1 1 calc R . . . .
C17 C 1.18951(11) -0.00494(9) 0.87795(8) 0.0286(3) Uani 1 1 d . . . . .
H17 H 1.2246 -0.0728 0.8947 0.034 Uiso 1 1 calc R . . . .
C18 C 1.25174(10) 0.05915(10) 0.87151(8) 0.0304(3) Uani 1 1 d . . . . .
H18 H 1.3294 0.0348 0.8845 0.036 Uiso 1 1 calc R . . . .
C19 C 1.20194(10) 0.15824(9) 0.84642(8) 0.0280(3) Uani 1 1 d . . . . .
H19 H 1.2451 0.2015 0.8429 0.034 Uiso 1 1 calc R . . . .
C20 C 1.08899(10) 0.19402(9) 0.82644(8) 0.0227(2) Uani 1 1 d . . . . .
H20 H 1.0548 0.2622 0.8076 0.027 Uiso 1 1 calc R . . . .
C21 C 0.82682(10) 0.22225(8) 0.89570(7) 0.0211(2) Uani 1 1 d . . . . .
C22 C 0.71302(11) 0.25406(9) 0.89758(9) 0.0310(3) Uani 1 1 d . . . . .
H22 H 0.6644 0.2538 0.8542 0.037 Uiso 1 1 calc R . . . .
C23 C 0.67152(13) 0.28609(10) 0.96328(11) 0.0415(4) Uani 1 1 d . . . . .
H23 H 0.5942 0.3069 0.9653 0.050 Uiso 1 1 calc R . . . .
C24 C 0.74213(15) 0.28783(10) 1.02579(10) 0.0440(4) Uani 1 1 d . . . . .
H24 H 0.7131 0.3097 1.0707 0.053 Uiso 1 1 calc R . . . .
C25 C 0.85457(14) 0.25794(10) 1.02331(9) 0.0396(3) Uani 1 1 d . . . . .
H25 H 0.9027 0.2606 1.0658 0.048 Uiso 1 1 calc R . . . .
C26 C 0.89774(11) 0.22399(9) 0.95903(8) 0.0275(3) Uani 1 1 d . . . . .
H26 H 0.9752 0.2021 0.9582 0.033 Uiso 1 1 calc R . . . .
C27 C 0.98054(10) 0.37259(9) 0.30157(8) 0.0265(3) Uani 1 1 d . . . . .
H27A H 1.0158 0.3094 0.3489 0.040 Uiso 1 1 calc GR . . . .
H27B H 1.0033 0.4244 0.3115 0.040 Uiso 1 1 calc GR . . . .
H27C H 1.0027 0.3709 0.2446 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.71646(10) 0.25923(8) 0.26061(7) 0.0194(2) Uani 1 1 d . . . . .
C29 C 0.78142(10) 0.15959(9) 0.29063(7) 0.0231(2) Uani 1 1 d . . . . .
C30 C 0.90453(10) 0.12630(9) 0.32434(8) 0.0249(3) Uani 1 1 d . . . . .
C31 C 0.95711(12) 0.01582(9) 0.34889(9) 0.0340(3) Uani 1 1 d . . . . .
H31A H 0.9207 -0.0216 0.3974 0.051 Uiso 1 1 calc GR . . . .
H31B H 1.0356 -0.0007 0.3674 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.9483 -0.0003 0.2974 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.91797(11) 0.14335(9) 0.40979(8) 0.0254(3) Uani 1 1 d . . . . .
H32A H 0.8864 0.2128 0.3984 0.038 Uiso 1 1 calc GR . . . .
H32B H 0.9964 0.1238 0.4299 0.038 Uiso 1 1 calc GR . . . .
H32C H 0.8797 0.1043 0.4555 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.97149(11) 0.17838(10) 0.25240(8) 0.0291(3) Uani 1 1 d . . . . .
H33A H 0.9759 0.1531 0.2054 0.044 Uiso 1 1 calc GR . . . .
H33B H 1.0459 0.1664 0.2783 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.9354 0.2489 0.2277 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.73038(12) 0.08891(9) 0.29166(9) 0.0297(3) Uani 1 1 d . . . . .
H34 H 0.7734 0.0226 0.3122 0.036 Uiso 1 1 calc R . . . .
C35 C 0.62011(12) 0.11066(10) 0.26419(9) 0.0317(3) Uani 1 1 d . . . . .
C36 C 0.56744(14) 0.03022(12) 0.27246(12) 0.0451(4) Uani 1 1 d . . . . .
H36A H 0.5147 0.0262 0.3172 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.6245 -0.0323 0.2901 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.5290 0.0447 0.2155 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.55961(11) 0.20822(10) 0.23199(8) 0.0277(3) Uani 1 1 d . . . . .
H37 H 0.4846 0.2244 0.2110 0.033 Uiso 1 1 calc R . . . .
C38 C 0.60320(10) 0.28384(9) 0.22889(7) 0.0222(2) Uani 1 1 d . . . . .
C39 C 0.52633(10) 0.38944(9) 0.19509(8) 0.0248(3) Uani 1 1 d . . . . .
C40 C 0.41182(11) 0.39727(11) 0.15776(11) 0.0393(3) Uani 1 1 d . . . . .
H40A H 0.4195 0.3742 0.1092 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.3672 0.4656 0.1358 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.3757 0.3570 0.2045 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.57310(10) 0.46045(9) 0.12059(8) 0.0288(3) Uani 1 1 d . . . . .
H41A H 0.6463 0.4586 0.1413 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.5242 0.5269 0.1032 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.5787 0.4412 0.0697 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.51020(11) 0.42465(10) 0.27141(9) 0.0323(3) Uani 1 1 d . . . . .
H42A H 0.4745 0.3829 0.3173 0.048 Uiso 1 1 calc GR . . . .
H42B H 0.4638 0.4924 0.2495 0.048 Uiso 1 1 calc GR . . . .
H42C H 0.5819 0.4212 0.2963 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.70556(9) 0.61195(8) 0.18312(7) 0.0187(2) Uani 1 1 d . . . . .
C44 C 0.72405(9) 0.64386(8) 0.09149(7) 0.0191(2) Uani 1 1 d . . . . .
C45 C 0.82714(9) 0.59358(8) 0.05686(7) 0.0206(2) Uani 1 1 d . . . . .
C46 C 0.82949(10) 0.49074(8) 0.06279(8) 0.0230(2) Uani 1 1 d . . . . .
H46A H 0.8975 0.4629 0.0411 0.035 Uiso 1 1 calc GR . . . .
H46B H 0.7659 0.4950 0.0266 0.035 Uiso 1 1 calc GR . . . .
H46C H 0.8266 0.4488 0.1244 0.035 Uiso 1 1 calc GR . . . .
C47 C 0.92985(10) 0.58963(9) 0.10905(8) 0.0243(2) Uani 1 1 d . . . . .
H47A H 0.9249 0.5570 0.1724 0.036 Uiso 1 1 calc GR . . . .
H47B H 0.9341 0.6563 0.0961 0.036 Uiso 1 1 calc GR . . . .
H47C H 0.9959 0.5531 0.0918 0.036 Uiso 1 1 calc GR . . . .
C48 C 0.83642(11) 0.65275(9) -0.04122(8) 0.0276(3) Uani 1 1 d . . . . .
H48A H 0.9053 0.6212 -0.0593 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.8359 0.7194 -0.0491 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.7739 0.6552 -0.0775 0.041 Uiso 1 1 calc GR . . . .
C49 C 0.65027(10) 0.72909(8) 0.03294(8) 0.0221(2) Uani 1 1 d . . . . .
H49 H 0.6583 0.7482 -0.0285 0.027 Uiso 1 1 calc R . . . .
C50 C 0.56551(10) 0.78733(9) 0.06029(8) 0.0247(3) Uani 1 1 d . . . . .
C51 C 0.48673(11) 0.87808(10) -0.00627(9) 0.0332(3) Uani 1 1 d . . . . .
H51A H 0.5266 0.9264 -0.0360 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.4282 0.9057 0.0241 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.4543 0.8609 -0.0501 0.050 Uiso 1 1 calc GR . . . .
C52 C 0.55945(9) 0.76189(8) 0.15026(8) 0.0231(2) Uani 1 1 d . . . . .
H52 H 0.5055 0.8038 0.1698 0.028 Uiso 1 1 calc R . . . .
C53 C 0.62930(9) 0.67712(8) 0.21380(8) 0.0205(2) Uani 1 1 d . . . . .
C54 C 0.62606(10) 0.66133(9) 0.31257(8) 0.0255(3) Uani 1 1 d . . . . .
C55 C 0.57377(12) 0.57925(10) 0.36371(9) 0.0340(3) Uani 1 1 d . . . . .
H55A H 0.5000 0.5937 0.3355 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.5685 0.5747 0.4248 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.6195 0.5170 0.3635 0.051 Uiso 1 1 calc GR . . . .
C56 C 0.74317(11) 0.63835(10) 0.35514(8) 0.0304(3) Uani 1 1 d . . . . .
H56A H 0.7908 0.5811 0.3471 0.046 Uiso 1 1 calc GR . . . .
H56B H 0.7407 0.6246 0.4184 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.7724 0.6947 0.3270 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.55781(12) 0.75445(10) 0.32441(9) 0.0350(3) Uani 1 1 d . . . . .
H57A H 0.5864 0.8097 0.2903 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.5631 0.7441 0.3871 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.4806 0.7687 0.3034 0.052 Uiso 1 1 calc GR . . . .
C61 C 0.7192(6) -0.1599(4) 0.4814(2) 0.0635(16) Uani 0.25 1 d . U P B 3
H61 H 0.7139 -0.1517 0.4211 0.076 Uiso 0.25 1 calc R . P B 3
C62 C 0.7061(5) -0.2448(4) 0.5467(3) 0.0573(18) Uani 0.25 1 d G U P B 3
H62 H 0.6919 -0.2946 0.5311 0.069 Uiso 0.25 1 calc R . P B 3
C63 C 0.7139(5) -0.2568(3) 0.6349(3) 0.0558(14) Uani 0.25 1 d G U P B 3
H63 H 0.7050 -0.3148 0.6796 0.067 Uiso 0.25 1 calc R . P B 3
C64 C 0.7347(4) -0.1840(4) 0.6578(2) 0.0532(14) Uani 0.25 1 d G U P B 3
H64 H 0.7400 -0.1922 0.7181 0.064 Uiso 0.25 1 calc R . P B 3
C65 C 0.7477(5) -0.0991(4) 0.5925(4) 0.0522(16) Uani 0.25 1 d G U P B 3
H65 H 0.7619 -0.0494 0.6082 0.063 Uiso 0.25 1 calc R . P B 3
C66 C 0.7400(5) -0.0871(4) 0.5043(3) 0.0565(19) Uani 0.25 1 d G U P B 3
H66 H 0.7489 -0.0291 0.4597 0.068 Uiso 0.25 1 calc R . P B 3
C61A C 0.79499(16) -0.16708(17) 0.51020(17) 0.0410(6) Uani 0.5 1 d . U P C 2
H61A H 0.8670 -0.1746 0.4913 0.049 Uiso 0.5 1 calc R . P C 2
C62A C 0.7443(2) -0.24136(15) 0.52661(17) 0.0499(9) Uani 0.5 1 d G U P C 2
H62A H 0.7816 -0.2997 0.5189 0.060 Uiso 0.5 1 calc R . P C 2
C63A C 0.6389(2) -0.23029(19) 0.55432(19) 0.0554(9) Uani 0.5 1 d G U P C 2
H63A H 0.6043 -0.2811 0.5655 0.066 Uiso 0.5 1 calc R . P C 2
C64A C 0.58431(17) -0.1449(2) 0.5656(2) 0.0638(11) Uani 0.5 1 d G U P C 2
H64A H 0.5123 -0.1374 0.5845 0.077 Uiso 0.5 1 calc R . P C 2
C65A C 0.6350(2) -0.07064(19) 0.5492(2) 0.0613(9) Uani 0.5 1 d G U P C 2
H65A H 0.5977 -0.0123 0.5569 0.074 Uiso 0.5 1 calc R . P C 2
C66A C 0.7404(2) -0.08172(16) 0.52149(19) 0.0498(10) Uani 0.5 1 d G U P C 2
H66A H 0.7750 -0.0309 0.5103 0.060 Uiso 0.5 1 calc R . P C 2
C61B C 0.7504(4) -0.1077(6) 0.5558(5) 0.079(3) Uani 0.25 1 d . U P D 1
C62B C 0.7129(5) -0.1905(5) 0.5918(5) 0.108(3) Uani 0.25 1 d G U P D 1
C63B C 0.6008(6) -0.1819(4) 0.5857(5) 0.071(3) Uani 0.25 1 d G U P D 1
C64B C 0.5262(4) -0.0905(5) 0.5437(4) 0.0633(18) Uani 0.25 1 d G U P D 1
C65B C 0.5636(5) -0.0077(4) 0.5077(4) 0.0608(17) Uani 0.25 1 d G U P D 1
C66B C 0.6757(5) -0.0163(5) 0.5137(4) 0.0731(19) Uani 0.25 1 d G U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C4 1.8305(11) . ?
P1 C9 1.8000(12) . ?
P1 C15 1.7992(11) . ?
P1 C21 1.8002(12) . ?
Al1 O2 1.7777(8) . ?
Al1 O3 1.7531(8) . ?
Al1 O4 1.7475(8) . ?
Al1 C27 1.9685(13) . ?
O1 C1 1.3880(14) . ?
O1 C8 1.4294(15) . ?
C1 O2 1.3186(14) . ?
C1 C2 1.3389(17) . ?
C2 C3 1.5107(15) . ?
C2 C7 1.5017(17) . ?
O3 C28 1.3472(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5560(16) . ?
O4 C43 1.3343(13) . ?
C4 H4 1.002(12) . ?
C4 C5 1.5288(18) . ?
C4 C5A 1.516(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5A H4 0.837(15) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.524(10) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3932(17) . ?
C9 C14 1.4008(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3899(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3865(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3958(16) . ?
C15 C20 1.3974(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3914(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3869(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3836(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3839(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3970(18) . ?
C21 C26 1.3942(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3889(19) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.4296(16) . ?
C28 C38 1.4332(16) . ?
C29 C30 1.5444(17) . ?
C29 C34 1.3952(17) . ?
C30 C31 1.5439(16) . ?
C30 C32 1.5389(16) . ?
C30 C33 1.5387(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 C36 1.5131(18) . ?
C35 C37 1.3868(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.3943(17) . ?
C38 C39 1.5472(16) . ?
C39 C40 1.5378(17) . ?
C39 C41 1.5327(18) . ?
C39 C42 1.5312(17) . ?
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 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.4325(16) . ?
C43 C53 1.4291(16) . ?
C44 C45 1.5487(16) . ?
C44 C49 1.3951(16) . ?
C45 C46 1.5370(16) . ?
C45 C47 1.5408(16) . ?
C45 C48 1.5432(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.3908(17) . ?
C50 C51 1.5119(16) . ?
C50 C52 1.3846(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.4016(16) . ?
C53 C54 1.5475(16) . ?
C54 C55 1.5350(17) . ?
C54 C56 1.5412(18) . ?
C54 C57 1.5435(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A H64A 0.9500 . ?
C64A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B C65B 1.565(12) 2_656 ?
C65B C64B 1.565(10) 2_656 ?
C65B C65B 1.573(11) 2_656 ?
C65B C66B 1.3900 . ?

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
C9 P1 C4 111.31(5) . . ?
C9 P1 C21 106.88(5) . . ?
C15 P1 C4 108.87(5) . . ?
C15 P1 C9 110.16(5) . . ?
C15 P1 C21 107.88(5) . . ?
C21 P1 C4 111.68(5) . . ?
O2 Al1 C27 111.96(5) . . ?
O3 Al1 O2 106.27(4) . . ?
O3 Al1 C27 115.42(5) . . ?
O4 Al1 O2 105.14(4) . . ?
O4 Al1 O3 110.32(4) . . ?
O4 Al1 C27 107.27(5) . . ?
C1 O1 C8 117.41(9) . . ?
O2 C1 O1 115.66(10) . . ?
O2 C1 C2 127.99(11) . . ?
C2 C1 O1 116.32(10) . . ?
C1 O2 Al1 139.37(8) . . ?
C1 C2 C3 120.10(10) . . ?
C1 C2 C7 122.65(10) . . ?
C7 C2 C3 117.25(10) . . ?
C28 O3 Al1 158.56(7) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.62(9) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C43 O4 Al1 166.75(8) . . ?
P1 C4 H4 104.4(9) . . ?
C3 C4 P1 109.00(8) . . ?
C3 C4 H4 107.7(9) . . ?
C5 C4 P1 113.60(9) . . ?
C5 C4 C3 114.91(10) . . ?
C5 C4 H4 106.5(9) . . ?
C5A C4 P1 115.5(2) . . ?
C5A C4 C3 124.4(3) . . ?
C5A C4 H4 31.1(9) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.98(14) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5A H4 38.2(9) . . ?
C4 C5A H5AA 108.5 . . ?
C4 C5A H5AB 108.5 . . ?
C4 C5A C6A 115.1(6) . . ?
H4 C5A H5AA 106.5 . . ?
H4 C5A H5AB 73.1 . . ?
H5AA C5A H5AB 107.5 . . ?
C6A C5A H4 142.3(12) . . ?
C6A C5A H5AA 108.5 . . ?
C6A C5A H5AB 108.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 122.20(9) . . ?
C10 C9 C14 120.05(11) . . ?
C14 C9 P1 117.75(9) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.40(12) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.42(13) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.32(12) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.79(12) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.01(11) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P1 122.51(9) . . ?
C16 C15 C20 119.97(10) . . ?
C20 C15 P1 117.52(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.42(11) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.05(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.69(11) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.70(12) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.15(11) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 118.74(10) . . ?
C26 C21 P1 121.37(9) . . ?
C26 C21 C22 119.89(11) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.58(14) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.31(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.28(13) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.28(14) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.65(13) . . ?
C25 C26 H26 120.2 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 120.63(10) . . ?
O3 C28 C38 120.07(10) . . ?
C29 C28 C38 119.28(10) . . ?
C28 C29 C30 123.03(10) . . ?
C34 C29 C28 118.38(11) . . ?
C34 C29 C30 118.57(11) . . ?
C31 C30 C29 112.90(10) . . ?
C32 C30 C29 109.87(10) . . ?
C32 C30 C31 105.51(10) . . ?
C33 C30 C29 110.77(10) . . ?
C33 C30 C31 105.61(11) . . ?
C33 C30 C32 112.06(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34 118.4 . . ?
C35 C34 C29 123.24(12) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 120.88(13) . . ?
C34 C35 C37 117.46(12) . . ?
C37 C35 C36 121.62(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 118.3 . . ?
C35 C37 C38 123.40(12) . . ?
C38 C37 H37 118.3 . . ?
C28 C38 C39 123.10(10) . . ?
C37 C38 C28 118.14(11) . . ?
C37 C38 C39 118.71(11) . . ?
C40 C39 C38 112.69(11) . . ?
C41 C39 C38 111.91(10) . . ?
C41 C39 C40 106.21(10) . . ?
C42 C39 C38 109.46(10) . . ?
C42 C39 C40 107.54(11) . . ?
C42 C39 C41 108.85(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 120.33(10) . . ?
O4 C43 C53 120.22(10) . . ?
C53 C43 C44 119.39(10) . . ?
C43 C44 C45 122.82(10) . . ?
C49 C44 C43 117.69(10) . . ?
C49 C44 C45 119.24(10) . . ?
C46 C45 C44 113.95(9) . . ?
C46 C45 C47 110.46(10) . . ?
C46 C45 C48 105.70(9) . . ?
C47 C45 C44 108.07(9) . . ?
C47 C45 C48 106.43(9) . . ?
C48 C45 C44 111.99(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49 118.5 . . ?
C50 C49 C44 123.07(11) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 C51 120.79(12) . . ?
C52 C50 C49 117.66(11) . . ?
C52 C50 C51 121.48(11) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52 118.5 . . ?
C50 C52 C53 123.05(11) . . ?
C53 C52 H52 118.5 . . ?
C43 C53 C54 122.97(10) . . ?
C52 C53 C43 117.67(11) . . ?
C52 C53 C54 119.23(10) . . ?
C55 C54 C53 111.99(10) . . ?
C55 C54 C56 109.95(11) . . ?
C55 C54 C57 106.77(10) . . ?
C56 C54 C53 110.15(10) . . ?
C56 C54 C57 106.29(11) . . ?
C57 C54 C53 111.49(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C66A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B C65B 174.7(7) . 2_656 ?
C65B C64B C65B 64.0(6) . 2_656 ?
C64B C65B C64B 116.0(8) . 2_656 ?
C64B C65B C65B 63.4(7) . 2_656 ?
C64B C65B C65B 52.6(3) 2_656 2_656 ?
C66B C65B C64B 120.0 . . ?
C66B C65B C64B 123.9(8) . 2_656 ?
C66B C65B C65B 175.2(7) . 2_656 ?
C65B C66B C61B 120.0 . . ?

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 C4 C5 C6 -143.00(13) . . . . ?
P1 C4 C5A C6A 140.1(5) . . . . ?
P1 C9 C10 C11 178.71(12) . . . . ?
P1 C9 C14 C13 -178.82(10) . . . . ?
P1 C15 C16 C17 -179.87(9) . . . . ?
P1 C15 C20 C19 178.50(9) . . . . ?
P1 C21 C22 C23 -179.63(10) . . . . ?
P1 C21 C26 C25 178.47(10) . . . . ?
Al1 O3 C28 C29 -70.7(2) . . . . ?
Al1 O3 C28 C38 111.1(2) . . . . ?
Al1 O4 C43 C44 -68.1(4) . . . . ?
Al1 O4 C43 C53 114.9(3) . . . . ?
O1 C1 O2 Al1 -113.15(12) . . . . ?
O1 C1 C2 C3 2.23(16) . . . . ?
O1 C1 C2 C7 -178.18(11) . . . . ?
C1 C2 C3 C4 -82.13(14) . . . . ?
O2 Al1 O3 C28 -22.4(2) . . . . ?
O2 Al1 O4 C43 -114.0(3) . . . . ?
O2 C1 C2 C3 -179.77(11) . . . . ?
O2 C1 C2 C7 -0.2(2) . . . . ?
C2 C1 O2 Al1 68.84(17) . . . . ?
C2 C3 C4 P1 170.96(8) . . . . ?
C2 C3 C4 C5 -60.22(14) . . . . ?
C2 C3 C4 C5A 28.9(3) . . . . ?
O3 Al1 O2 C1 95.38(12) . . . . ?
O3 Al1 O4 C43 0.2(4) . . . . ?
O3 C28 C29 C30 0.65(17) . . . . ?
O3 C28 C29 C34 178.90(10) . . . . ?
O3 C28 C38 C37 -179.24(10) . . . . ?
O3 C28 C38 C39 -1.79(17) . . . . ?
C3 C4 C5 C6 90.51(16) . . . . ?
C3 C4 C5A C6A -80.0(6) . . . . ?
O4 Al1 O2 C1 -147.63(11) . . . . ?
O4 Al1 O3 C28 -135.9(2) . . . . ?
O4 C43 C44 C45 -16.17(16) . . . . ?
O4 C43 C44 C49 169.63(10) . . . . ?
O4 C43 C53 C52 -170.16(10) . . . . ?
O4 C43 C53 C54 13.85(16) . . . . ?
C4 P1 C9 C10 11.22(13) . . . . ?
C4 P1 C9 C14 -168.97(9) . . . . ?
C4 P1 C15 C16 -128.42(10) . . . . ?
C4 P1 C15 C20 51.71(10) . . . . ?
C4 P1 C21 C22 68.36(11) . . . . ?
C4 P1 C21 C26 -110.50(10) . . . . ?
C5 C4 C5A C6A 30.5(5) . . . . ?
C5A C4 C5 C6 -31.1(3) . . . . ?
C7 C2 C3 C4 98.26(13) . . . . ?
C8 O1 C1 O2 -5.88(15) . . . . ?
C8 O1 C1 C2 172.37(11) . . . . ?
C9 P1 C4 C3 -76.37(9) . . . . ?
C9 P1 C4 C5 154.09(10) . . . . ?
C9 P1 C4 C5A 69.5(3) . . . . ?
C9 P1 C15 C16 -6.11(11) . . . . ?
C9 P1 C15 C20 174.02(9) . . . . ?
C9 P1 C21 C22 -53.60(10) . . . . ?
C9 P1 C21 C26 127.54(10) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C9 C14 C13 0.99(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C12 C13 C14 C9 -0.1(2) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C15 P1 C4 C3 45.24(9) . . . . ?
C15 P1 C4 C5 -84.30(10) . . . . ?
C15 P1 C4 C5A -168.9(3) . . . . ?
C15 P1 C9 C10 -109.64(11) . . . . ?
C15 P1 C9 C14 70.16(11) . . . . ?
C15 P1 C21 C22 -172.04(9) . . . . ?
C15 P1 C21 C26 9.10(11) . . . . ?
C15 C16 C17 C18 0.96(18) . . . . ?
C16 C15 C20 C19 -1.37(17) . . . . ?
C16 C17 C18 C19 -0.55(19) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C19 C20 C15 1.78(19) . . . . ?
C20 C15 C16 C17 0.00(17) . . . . ?
C21 P1 C4 C3 164.26(8) . . . . ?
C21 P1 C4 C5 34.72(11) . . . . ?
C21 P1 C4 C5A -49.9(3) . . . . ?
C21 P1 C9 C10 133.41(11) . . . . ?
C21 P1 C9 C14 -46.78(11) . . . . ?
C21 P1 C15 C16 110.21(10) . . . . ?
C21 P1 C15 C20 -69.66(10) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C21 C26 C25 -0.38(18) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 -1.3(2) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C26 C21 C22 C23 -0.75(18) . . . . ?
C27 Al1 O2 C1 -31.47(13) . . . . ?
C27 Al1 O3 C28 102.3(2) . . . . ?
C27 Al1 O4 C43 126.7(3) . . . . ?
C28 C29 C30 C31 -177.38(11) . . . . ?
C28 C29 C30 C32 65.16(14) . . . . ?
C28 C29 C30 C33 -59.18(14) . . . . ?
C28 C29 C34 C35 0.67(19) . . . . ?
C28 C38 C39 C40 175.27(11) . . . . ?
C28 C38 C39 C41 55.65(15) . . . . ?
C28 C38 C39 C42 -65.11(15) . . . . ?
C29 C28 C38 C37 2.54(16) . . . . ?
C29 C28 C38 C39 179.99(10) . . . . ?
C29 C34 C35 C36 -175.92(13) . . . . ?
C29 C34 C35 C37 1.9(2) . . . . ?
C30 C29 C34 C35 179.00(12) . . . . ?
C34 C29 C30 C31 4.37(16) . . . . ?
C34 C29 C30 C32 -113.09(12) . . . . ?
C34 C29 C30 C33 122.57(12) . . . . ?
C34 C35 C37 C38 -2.2(2) . . . . ?
C35 C37 C38 C28 0.06(18) . . . . ?
C35 C37 C38 C39 -177.51(12) . . . . ?
C36 C35 C37 C38 175.52(13) . . . . ?
C37 C38 C39 C40 -7.29(16) . . . . ?
C37 C38 C39 C41 -126.91(12) . . . . ?
C37 C38 C39 C42 112.32(12) . . . . ?
C38 C28 C29 C30 178.87(10) . . . . ?
C38 C28 C29 C34 -2.88(17) . . . . ?
C43 C44 C45 C46 69.88(14) . . . . ?
C43 C44 C45 C47 -53.30(13) . . . . ?
C43 C44 C45 C48 -170.20(10) . . . . ?
C43 C44 C49 C50 4.79(17) . . . . ?
C43 C53 C54 C55 -75.01(14) . . . . ?
C43 C53 C54 C56 47.68(14) . . . . ?
C43 C53 C54 C57 165.42(11) . . . . ?
C44 C43 C53 C52 12.76(16) . . . . ?
C44 C43 C53 C54 -163.24(10) . . . . ?
C44 C49 C50 C51 -178.95(11) . . . . ?
C44 C49 C50 C52 4.16(18) . . . . ?
C45 C44 C49 C50 -169.63(11) . . . . ?
C49 C44 C45 C46 -116.00(12) . . . . ?
C49 C44 C45 C47 120.82(11) . . . . ?
C49 C44 C45 C48 3.92(15) . . . . ?
C49 C50 C52 C53 -4.74(17) . . . . ?
C50 C52 C53 C43 -3.68(17) . . . . ?
C50 C52 C53 C54 172.47(11) . . . . ?
C51 C50 C52 C53 178.39(11) . . . . ?
C52 C53 C54 C55 109.06(12) . . . . ?
C52 C53 C54 C56 -128.26(11) . . . . ?
C52 C53 C54 C57 -10.51(16) . . . . ?
C53 C43 C44 C45 160.91(10) . . . . ?
C53 C43 C44 C49 -13.29(16) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C64B 176.1(10) . . . 2_656 ?
C63B C64B C65B C65B 176.1(9) . . . 2_656 ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B -175.7(11) 2_656 . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C65B C64B C65B C64B 0.0(5) 2_656 . . 2_656 ?
C65B C64B C65B C66B -176.1(9) 2_656 . . . ?
C66B C61B C62B C63B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
