# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 2093219'
loop_
_audit_author_name
_audit_author_address
'Yuetao Zhang'
'State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin Universi'
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H97 Al N3 O4 P, C3 H3'
_chemical_formula_sum            'C60 H100 Al N3 O4 P'
_chemical_formula_weight         985.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.437(2)
_cell_length_b                   15.0322(18)
_cell_length_c                   20.796(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.599(3)
_cell_angle_gamma                90
_cell_volume                     6073.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.669
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.1909
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34143
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.414
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4882
_reflns_number_total             12334
_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       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         12334
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      0.953
_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)+(0.0884P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C4 = O2-C4A
 1.46 with sigma of 0.005
 C5A-C4A = C5-C4 = C4A-C3 = C4-C3
 1.54 with sigma of 0.005
 C9-C7 = C9A-C7 = C8-C7
 1.54 with sigma of 0.005
 C59-C58 = C60-C59
 1.39 with sigma of 0.005
 C5-C3 = C5A-C3
 2.52 with sigma of 0.005
 C8-C9 = C8-C9A
 2.52 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C5 \\sim C60 \\sim C58 \\sim C59: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9A) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4A)=
 1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(H7B)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(H7A)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7A), C7(H7B), C10(H10), C14(H14), C21(H21), C55(H55), C4A(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C6(H6A,H6B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C41(H41), C43(H43), C58(H58), C59(H59), C60(H60)
5.d Idealised Me refined as rotating group:
 C5A(H5AA,H5AB,H5AC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C5(H5A,H5B,H5C), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.05644(6) -0.21296(8) 0.32446(6) 0.0370(3) Uani 1 1 d . . . . .
Al1 Al 0.01925(6) 0.17801(9) 0.24783(6) 0.0359(4) Uani 1 1 d . . . . .
O1 O -0.00391(14) 0.06799(17) 0.27377(13) 0.0368(7) Uani 1 1 d . . . . .
O2 O -0.08152(16) 0.11534(19) 0.34645(15) 0.0541(9) Uani 1 1 d D . . . .
O3 O -0.05721(14) 0.21871(18) 0.21201(13) 0.0406(8) Uani 1 1 d . . . . .
O4 O 0.08560(13) 0.16216(18) 0.19405(12) 0.0351(7) Uani 1 1 d . . . . .
N1 N -0.02850(17) -0.2918(2) 0.28161(16) 0.0356(9) Uani 1 1 d . . . . .
N2 N -0.00497(17) -0.2921(2) 0.16945(17) 0.0382(9) Uani 1 1 d . . . . .
N3 N 0.08093(18) -0.3215(2) 0.23565(17) 0.0357(9) Uani 1 1 d . . . . .
C1 C -0.0564(2) 0.0462(3) 0.3098(2) 0.0435(12) Uani 1 1 d . . . . .
C2 C -0.0898(2) -0.0303(3) 0.3159(2) 0.0429(12) Uani 1 1 d . . . . .
C3 C -0.1492(2) -0.0140(3) 0.3602(2) 0.0574(15) Uani 1 1 d D . . . .
H3AA H -0.154579 -0.062478 0.390437 0.069 Uiso 0.397(11) 1 calc R . P A 1
H3AB H -0.192111 -0.004630 0.336315 0.069 Uiso 0.397(11) 1 calc R . P A 1
H3BC H -0.140398 -0.040308 0.402248 0.069 Uiso 0.603(11) 1 calc R . P A 2
H3BD H -0.191987 -0.037351 0.342109 0.069 Uiso 0.603(11) 1 calc R . P A 2
C4 C -0.1242(5) 0.0715(5) 0.3941(4) 0.054(6) Uani 0.397(11) 1 d D . P A 1
H4 H -0.098996 0.059629 0.434677 0.065 Uiso 0.397(11) 1 calc R . P A 1
C5A C -0.1596(6) 0.1206(5) 0.4331(4) 0.069(4) Uani 0.603(11) 1 d D . P A 2
H5AA H -0.122938 0.097750 0.460220 0.103 Uiso 0.603(11) 1 calc GR . P A 2
H5AB H -0.202946 0.100053 0.448529 0.103 Uiso 0.603(11) 1 calc GR . P A 2
H5AC H -0.158630 0.184403 0.433846 0.103 Uiso 0.603(11) 1 calc GR . P A 2
C6 C -0.0755(2) -0.1123(3) 0.2791(2) 0.0398(11) Uani 1 1 d . . . . .
H6A H -0.036918 -0.100351 0.251831 0.048 Uiso 1 1 calc R . . . .
H6B H -0.115142 -0.124095 0.251003 0.048 Uiso 1 1 calc R . . . .
C7 C 0.0027(2) -0.1844(3) 0.3891(2) 0.0552(14) Uani 1 1 d D . . . .
H7A H 0.021923 -0.241186 0.404118 0.066 Uiso 0.792(9) 1 calc R . P B 1
H7B H -0.022781 -0.137396 0.410923 0.066 Uiso 0.208(9) 1 calc R . P B 2
C8 C 0.0642(2) -0.1321(3) 0.3639(2) 0.0585(14) Uani 1 1 d D . . . .
H8A H 0.083067 -0.163236 0.328131 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.098837 -0.126452 0.397525 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.049315 -0.074053 0.350328 0.088 Uiso 1 1 calc GR . . . .
C9 C -0.0249(3) -0.1404(5) 0.4488(3) 0.088(3) Uani 0.792(9) 1 d D . P B 1
H9A H -0.045325 -0.084299 0.437424 0.132 Uiso 0.792(9) 1 calc GR . P B 1
H9B H 0.012198 -0.131060 0.479568 0.132 Uiso 0.792(9) 1 calc GR . P B 1
H9C H -0.058911 -0.178195 0.467318 0.132 Uiso 0.792(9) 1 calc GR . P B 1
C10 C -0.1355(2) -0.2540(3) 0.3584(2) 0.0459(13) Uani 1 1 d . . . . .
H10 H -0.151635 -0.209119 0.388581 0.055 Uiso 1 1 calc R . . . .
C11 C -0.1917(2) -0.2668(4) 0.3064(3) 0.0636(15) Uani 1 1 d . . . . .
H11A H -0.196876 -0.212995 0.281820 0.095 Uiso 1 1 calc GR . . . .
H11B H -0.234397 -0.280672 0.326236 0.095 Uiso 1 1 calc GR . . . .
H11C H -0.179188 -0.314610 0.278481 0.095 Uiso 1 1 calc GR . . . .
C12 C -0.1229(3) -0.3400(4) 0.3959(2) 0.0734(18) Uani 1 1 d . . . . .
H12A H -0.104074 -0.384124 0.368028 0.110 Uiso 1 1 calc GR . . . .
H12B H -0.165599 -0.361164 0.412283 0.110 Uiso 1 1 calc GR . . . .
H12C H -0.091041 -0.328889 0.431141 0.110 Uiso 1 1 calc GR . . . .
C13 C 0.0131(2) -0.2974(3) 0.2319(2) 0.0304(10) Uani 1 1 d . . . . .
C14 C -0.0762(2) -0.2759(3) 0.1463(2) 0.0466(12) Uani 1 1 d . . . . .
H14 H -0.102878 -0.262321 0.184316 0.056 Uiso 1 1 calc R . . . .
C15 C -0.0821(3) -0.1953(3) 0.1026(2) 0.0649(15) Uani 1 1 d . . . . .
H15A H -0.055778 -0.147118 0.121007 0.097 Uiso 1 1 calc GR . . . .
H15B H -0.129500 -0.177905 0.098030 0.097 Uiso 1 1 calc GR . . . .
H15C H -0.064741 -0.209826 0.061125 0.097 Uiso 1 1 calc GR . . . .
C16 C -0.1080(3) -0.3590(4) 0.1163(3) 0.0750(17) Uani 1 1 d . . . . .
H16A H -0.085262 -0.372785 0.077102 0.112 Uiso 1 1 calc GR . . . .
H16B H -0.156039 -0.348844 0.107045 0.112 Uiso 1 1 calc GR . . . .
H16C H -0.102835 -0.407917 0.145696 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.0523(2) -0.3144(3) 0.1318(2) 0.0421(12) Uani 1 1 d . . . . .
C18 C 0.0516(3) -0.3139(4) 0.0600(2) 0.0758(18) Uani 1 1 d . . . . .
H18A H 0.017289 -0.354709 0.043828 0.114 Uiso 1 1 calc GR . . . .
H18B H 0.095971 -0.331629 0.045307 0.114 Uiso 1 1 calc GR . . . .
H18C H 0.041169 -0.255094 0.044613 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.1046(2) -0.3314(3) 0.1730(2) 0.0389(11) Uani 1 1 d . . . . .
C20 C 0.1777(2) -0.3550(3) 0.1575(2) 0.0564(14) Uani 1 1 d . . . . .
H20A H 0.207857 -0.307551 0.171051 0.085 Uiso 1 1 calc GR . . . .
H20B H 0.181092 -0.363631 0.111922 0.085 Uiso 1 1 calc GR . . . .
H20C H 0.190773 -0.408722 0.179543 0.085 Uiso 1 1 calc GR . . . .
C21 C 0.1170(2) -0.3437(3) 0.2967(2) 0.0396(11) Uani 1 1 d . . . . .
H21 H 0.087499 -0.323692 0.331379 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1249(2) -0.4438(3) 0.3040(2) 0.0529(13) Uani 1 1 d . . . . .
H22A H 0.080511 -0.471534 0.300420 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.145698 -0.457086 0.345298 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.153664 -0.466054 0.270772 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.1858(2) -0.2948(3) 0.3056(2) 0.0538(13) Uani 1 1 d . . . . .
H23A H 0.219608 -0.322310 0.279383 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.200727 -0.297678 0.349985 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.180152 -0.233667 0.293126 0.081 Uiso 1 1 calc GR . . . .
C24 C -0.1032(2) 0.2585(3) 0.1718(2) 0.0362(11) Uani 1 1 d . . . . .
C25 C -0.1308(2) 0.3438(3) 0.1885(2) 0.0371(11) Uani 1 1 d . . . . .
C26 C -0.1678(2) 0.3895(3) 0.1407(2) 0.0411(12) Uani 1 1 d . . . . .
H26 H -0.182230 0.447024 0.149647 0.049 Uiso 1 1 calc R . . . .
C27 C -0.1843(2) 0.3548(3) 0.0807(2) 0.0416(12) Uani 1 1 d . . . . .
C28 C -0.1658(2) 0.2675(3) 0.0705(2) 0.0414(12) Uani 1 1 d . . . . .
H28 H -0.180451 0.240518 0.032222 0.050 Uiso 1 1 calc R . . . .
C29 C -0.1265(2) 0.2174(3) 0.1141(2) 0.0355(11) Uani 1 1 d . . . . .
C30 C -0.1197(2) 0.3878(3) 0.2549(2) 0.0474(13) Uani 1 1 d . . . . .
C31 C -0.0479(3) 0.4272(3) 0.2613(3) 0.0659(16) Uani 1 1 d . . . . .
H31A H -0.014360 0.380865 0.257022 0.099 Uiso 1 1 calc GR . . . .
H31B H -0.042033 0.454863 0.302703 0.099 Uiso 1 1 calc GR . . . .
H31C H -0.041902 0.470857 0.228215 0.099 Uiso 1 1 calc GR . . . .
C32 C -0.1329(3) 0.3198(3) 0.3086(2) 0.0543(14) Uani 1 1 d . . . . .
H32A H -0.179723 0.299601 0.305128 0.082 Uiso 1 1 calc GR . . . .
H32B H -0.124899 0.347449 0.349717 0.082 Uiso 1 1 calc GR . . . .
H32C H -0.102386 0.270134 0.304294 0.082 Uiso 1 1 calc GR . . . .
C33 C -0.1710(3) 0.4644(3) 0.2648(2) 0.0664(16) Uani 1 1 d . . . . .
H33A H -0.162670 0.510788 0.234254 0.100 Uiso 1 1 calc GR . . . .
H33B H -0.165129 0.487439 0.307624 0.100 Uiso 1 1 calc GR . . . .
H33C H -0.217140 0.442613 0.258607 0.100 Uiso 1 1 calc GR . . . .
C34 C -0.2215(3) 0.4086(3) 0.0297(2) 0.0614(15) Uani 1 1 d . . . . .
H34A H -0.242747 0.459171 0.049107 0.092 Uiso 1 1 calc GR . . . .
H34B H -0.256167 0.372466 0.008788 0.092 Uiso 1 1 calc GR . . . .
H34C H -0.189311 0.428456 -0.001435 0.092 Uiso 1 1 calc GR . . . .
C35 C -0.1117(2) 0.1192(3) 0.0987(2) 0.0413(12) Uani 1 1 d . . . . .
C36 C -0.1322(3) 0.0595(3) 0.1544(2) 0.0615(15) Uani 1 1 d . . . . .
H36A H -0.107361 0.077211 0.192877 0.092 Uiso 1 1 calc GR . . . .
H36B H -0.121414 -0.001225 0.144596 0.092 Uiso 1 1 calc GR . . . .
H36C H -0.180741 0.065010 0.160885 0.092 Uiso 1 1 calc GR . . . .
C37 C -0.0367(3) 0.1058(3) 0.0822(2) 0.0594(15) Uani 1 1 d . . . . .
H37A H -0.025332 0.144314 0.047234 0.089 Uiso 1 1 calc GR . . . .
H37B H -0.029488 0.045046 0.069904 0.089 Uiso 1 1 calc GR . . . .
H37C H -0.007854 0.119669 0.119095 0.089 Uiso 1 1 calc GR . . . .
C38 C -0.1533(3) 0.0864(3) 0.0395(2) 0.0620(15) Uani 1 1 d . . . . .
H38A H -0.201566 0.092539 0.047078 0.093 Uiso 1 1 calc GR . . . .
H38B H -0.142792 0.024980 0.031804 0.093 Uiso 1 1 calc GR . . . .
H38C H -0.141547 0.121151 0.002704 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.1311(2) 0.1543(3) 0.14587(19) 0.0328(10) Uani 1 1 d . . . . .
C40 C 0.1492(2) 0.2298(3) 0.1093(2) 0.0345(11) Uani 1 1 d . . . . .
C41 C 0.1926(2) 0.2164(3) 0.0573(2) 0.0396(11) Uani 1 1 d . . . . .
H41 H 0.203644 0.265201 0.032164 0.048 Uiso 1 1 calc R . . . .
C42 C 0.2198(2) 0.1346(3) 0.0415(2) 0.0390(11) Uani 1 1 d . . . . .
C43 C 0.2055(2) 0.0641(3) 0.08161(19) 0.0350(11) Uani 1 1 d . . . . .
H43 H 0.225915 0.009506 0.073360 0.042 Uiso 1 1 calc R . . . .
C44 C 0.1621(2) 0.0703(3) 0.13386(19) 0.0316(10) Uani 1 1 d . . . . .
C45 C 0.1265(2) 0.3245(3) 0.1245(2) 0.0422(12) Uani 1 1 d . . . . .
C46 C 0.1595(3) 0.3956(3) 0.0813(2) 0.0634(16) Uani 1 1 d . . . . .
H46A H 0.208674 0.390902 0.084758 0.095 Uiso 1 1 calc GR . . . .
H46B H 0.145543 0.453764 0.094900 0.095 Uiso 1 1 calc GR . . . .
H46C H 0.144591 0.386287 0.037405 0.095 Uiso 1 1 calc GR . . . .
C47 C 0.0479(2) 0.3341(3) 0.1139(2) 0.0604(15) Uani 1 1 d . . . . .
H47A H 0.035967 0.323254 0.069463 0.091 Uiso 1 1 calc GR . . . .
H47B H 0.034064 0.393196 0.125303 0.091 Uiso 1 1 calc GR . . . .
H47C H 0.024782 0.291760 0.140272 0.091 Uiso 1 1 calc GR . . . .
C48 C 0.1472(3) 0.3482(3) 0.1938(2) 0.0546(14) Uani 1 1 d . . . . .
H48A H 0.131183 0.302760 0.222141 0.082 Uiso 1 1 calc GR . . . .
H48B H 0.127045 0.404177 0.204899 0.082 Uiso 1 1 calc GR . . . .
H48C H 0.196426 0.352397 0.197770 0.082 Uiso 1 1 calc GR . . . .
C49 C 0.2662(3) 0.1242(3) -0.0152(2) 0.0593(15) Uani 1 1 d . . . . .
H49A H 0.239648 0.131875 -0.054435 0.089 Uiso 1 1 calc GR . . . .
H49B H 0.286364 0.065935 -0.014411 0.089 Uiso 1 1 calc GR . . . .
H49C H 0.301929 0.168249 -0.012741 0.089 Uiso 1 1 calc GR . . . .
C50 C 0.1514(2) -0.0134(3) 0.1755(2) 0.0331(11) Uani 1 1 d . . . . .
C51 C 0.1670(2) 0.0079(3) 0.2467(2) 0.0447(12) Uani 1 1 d . . . . .
H51A H 0.214865 0.022216 0.252605 0.067 Uiso 1 1 calc GR . . . .
H51B H 0.156178 -0.042894 0.272552 0.067 Uiso 1 1 calc GR . . . .
H51C H 0.139575 0.057655 0.259489 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.0777(2) -0.0485(3) 0.1656(2) 0.0421(12) Uani 1 1 d . . . . .
H52A H 0.045690 -0.004554 0.179767 0.063 Uiso 1 1 calc GR . . . .
H52B H 0.072315 -0.102082 0.190153 0.063 Uiso 1 1 calc GR . . . .
H52C H 0.069103 -0.060952 0.120861 0.063 Uiso 1 1 calc GR . . . .
C53 C 0.1995(2) -0.0893(3) 0.1581(2) 0.0466(12) Uani 1 1 d . . . . .
H53A H 0.188543 -0.109284 0.115153 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.193954 -0.137629 0.187663 0.070 Uiso 1 1 calc GR . . . .
H53C H 0.246277 -0.068796 0.160438 0.070 Uiso 1 1 calc GR . . . .
C54 C 0.0548(2) 0.2447(3) 0.3245(2) 0.0435(12) Uani 1 1 d . . . . .
H54A H 0.062318 0.305816 0.311407 0.052 Uiso 1 1 calc R . . . .
H54B H 0.018912 0.245424 0.355894 0.052 Uiso 1 1 calc R . . . .
C55 C 0.1214(2) 0.2115(3) 0.3585(2) 0.0474(12) Uani 1 1 d . . . . .
H55 H 0.155689 0.201741 0.325593 0.057 Uiso 1 1 calc R . . . .
C56 C 0.1103(3) 0.1231(3) 0.3930(2) 0.0672(16) Uani 1 1 d . . . . .
H56A H 0.076301 0.130698 0.425183 0.101 Uiso 1 1 calc GR . . . .
H56B H 0.152810 0.103954 0.413059 0.101 Uiso 1 1 calc GR . . . .
H56C H 0.094700 0.079231 0.362393 0.101 Uiso 1 1 calc GR . . . .
C57 C 0.1511(2) 0.2794(3) 0.4065(2) 0.0634(15) Uani 1 1 d . . . . .
H57A H 0.158161 0.335024 0.384953 0.095 Uiso 1 1 calc GR . . . .
H57B H 0.194211 0.258042 0.423995 0.095 Uiso 1 1 calc GR . . . .
H57C H 0.119496 0.287843 0.440641 0.095 Uiso 1 1 calc GR . . . .
C58 C -0.0394(4) 0.4350(6) 0.4741(4) 0.136(3) Uani 1 1 d D U . . .
H58 H -0.068529 0.392091 0.456127 0.163 Uiso 1 1 calc R . . . .
C59 C 0.0206(4) 0.4544(5) 0.4451(3) 0.110(2) Uani 1 1 d D U . . .
H59 H 0.035893 0.423284 0.409613 0.131 Uiso 1 1 calc R . . . .
C60 C 0.0569(4) 0.5239(6) 0.4725(4) 0.139(3) Uani 1 1 d D U . . .
H60 H 0.096302 0.543141 0.452298 0.166 Uiso 1 1 calc R . . . .
C5 C -0.1846(8) 0.1362(7) 0.4021(9) 0.079(7) Uani 0.397(11) 1 d D U P A 1
H5A H -0.167165 0.193378 0.415301 0.118 Uiso 0.397(11) 1 calc GR . P A 1
H5B H -0.214582 0.113739 0.434220 0.118 Uiso 0.397(11) 1 calc GR . P A 1
H5C H -0.209645 0.142038 0.361941 0.118 Uiso 0.397(11) 1 calc GR . P A 1
C4A C -0.1507(3) 0.0878(4) 0.3640(4) 0.058(4) Uani 0.603(11) 1 d D . P A 2
H4A H -0.185859 0.112822 0.334611 0.070 Uiso 0.603(11) 1 calc R . P A 2
C9A C 0.0238(7) -0.2442(12) 0.4456(8) 0.060(9) Uani 0.208(9) 1 d D U P B 2
H9AA H -0.016392 -0.270998 0.463062 0.091 Uiso 0.208(9) 1 calc GR . P B 2
H9AB H 0.047054 -0.209340 0.478231 0.091 Uiso 0.208(9) 1 calc GR . P B 2
H9AC H 0.054176 -0.289889 0.431000 0.091 Uiso 0.208(9) 1 calc GR . P B 2


_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 N1 1.588(3) . ?
P1 C6 1.816(4) . ?
P1 C7 1.797(4) . ?
P1 C10 1.816(4) . ?
Al1 O1 1.801(3) . ?
Al1 O3 1.754(3) . ?
Al1 O4 1.747(3) . ?
Al1 C54 1.990(4) . ?
O1 C1 1.323(5) . ?
O2 C1 1.386(5) . ?
O2 C4 1.466(5) . ?
O2 C4A 1.463(4) . ?
O3 C24 1.347(5) . ?
O4 C39 1.360(4) . ?
N1 C13 1.332(5) . ?
N2 C13 1.338(5) . ?
N2 C14 1.473(5) . ?
N2 C17 1.419(5) . ?
N3 C13 1.368(5) . ?
N3 C19 1.403(5) . ?
N3 C21 1.472(5) . ?
C1 C2 1.329(6) . ?
C2 C3 1.518(5) . ?
C2 C6 1.479(6) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.538(5) . ?
C3 C4A 1.532(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.538(5) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A C4A 1.534(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.536(4) . ?
C7 C9 1.517(4) . ?
C7 C9A 1.526(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.527(6) . ?
C10 C12 1.527(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.517(6) . ?
C14 C16 1.520(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.494(6) . ?
C17 C19 1.335(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.508(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.520(6) . ?
C21 C23 1.533(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.436(6) . ?
C24 C29 1.413(6) . ?
C25 C26 1.392(6) . ?
C25 C30 1.541(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(6) . ?
C27 C28 1.380(6) . ?
C27 C34 1.502(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(6) . ?
C29 C35 1.539(6) . ?
C30 C31 1.519(6) . ?
C30 C32 1.540(6) . ?
C30 C33 1.540(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.527(6) . ?
C35 C37 1.521(6) . ?
C35 C38 1.534(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.415(5) . ?
C39 C44 1.425(5) . ?
C40 C41 1.405(5) . ?
C40 C45 1.527(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(6) . ?
C42 C43 1.382(6) . ?
C42 C49 1.512(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(5) . ?
C44 C50 1.544(6) . ?
C45 C46 1.546(6) . ?
C45 C47 1.545(6) . ?
C45 C48 1.526(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.537(5) . ?
C50 C52 1.535(5) . ?
C50 C53 1.525(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.541(6) . ?
C55 H55 0.9800 . ?
C55 C56 1.528(6) . ?
C55 C57 1.528(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.359(4) . ?
C58 C60 1.324(8) 3_566 ?
C59 H59 0.9300 . ?
C59 C60 1.374(5) . ?
C60 H60 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4A H4A 0.9800 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?

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
N1 P1 C6 113.51(19) . . ?
N1 P1 C7 112.2(2) . . ?
N1 P1 C10 105.7(2) . . ?
C6 P1 C10 108.8(2) . . ?
C7 P1 C6 107.8(2) . . ?
C7 P1 C10 108.7(2) . . ?
O1 Al1 C54 107.88(17) . . ?
O3 Al1 O1 103.40(14) . . ?
O3 Al1 C54 115.84(17) . . ?
O4 Al1 O1 105.17(14) . . ?
O4 Al1 O3 114.06(15) . . ?
O4 Al1 C54 109.57(16) . . ?
C1 O1 Al1 126.9(3) . . ?
C1 O2 C4 104.5(4) . . ?
C1 O2 C4A 105.4(4) . . ?
C24 O3 Al1 163.4(3) . . ?
C39 O4 Al1 172.1(3) . . ?
C13 N1 P1 135.0(3) . . ?
C13 N2 C14 123.1(3) . . ?
C13 N2 C17 109.4(3) . . ?
C17 N2 C14 127.1(4) . . ?
C13 N3 C19 108.4(4) . . ?
C13 N3 C21 123.0(3) . . ?
C19 N3 C21 128.1(4) . . ?
O1 C1 O2 114.5(4) . . ?
O1 C1 C2 130.9(4) . . ?
C2 C1 O2 114.6(4) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 C6 124.9(4) . . ?
C6 C2 C3 127.2(4) . . ?
C2 C3 H3AA 111.7 . . ?
C2 C3 H3AB 111.7 . . ?
C2 C3 H3BC 111.4 . . ?
C2 C3 H3BD 111.4 . . ?
C2 C3 C4 100.3(4) . . ?
C2 C3 C4A 102.1(4) . . ?
H3AA C3 H3AB 109.5 . . ?
H3BC C3 H3BD 109.2 . . ?
C4 C3 H3AA 111.7 . . ?
C4 C3 H3AB 111.7 . . ?
C4A C3 H3BC 111.4 . . ?
C4A C3 H3BD 111.4 . . ?
O2 C4 C3 104.1(4) . . ?
O2 C4 H4 112.7 . . ?
O2 C4 C5 103.7(10) . . ?
C3 C4 H4 112.7 . . ?
C3 C4 C5 110.3(5) . . ?
C5 C4 H4 112.7 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
P1 C6 H6A 107.9 . . ?
P1 C6 H6B 107.9 . . ?
C2 C6 P1 117.6(3) . . ?
C2 C6 H6A 107.9 . . ?
C2 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
P1 C7 H7A 105.1 . . ?
P1 C7 H7B 101.4 . . ?
C8 C7 P1 110.8(3) . . ?
C8 C7 H7A 105.1 . . ?
C8 C7 H7B 101.4 . . ?
C9 C7 P1 119.0(4) . . ?
C9 C7 H7A 105.1 . . ?
C9 C7 C8 110.7(3) . . ?
C9A C7 P1 126.0(8) . . ?
C9A C7 H7B 101.4 . . ?
C9A C7 C8 111.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 107.7 . . ?
C11 C10 P1 111.4(3) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 P1 111.2(3) . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 126.9(4) . . ?
N1 C13 N3 125.3(4) . . ?
N2 C13 N3 107.3(3) . . ?
N2 C14 H14 106.5 . . ?
N2 C14 C15 112.5(4) . . ?
N2 C14 C16 111.5(4) . . ?
C15 C14 H14 106.5 . . ?
C15 C14 C16 112.8(4) . . ?
C16 C14 H14 106.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 124.4(4) . . ?
C19 C17 N2 106.7(4) . . ?
C19 C17 C18 128.8(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 . . ?
N3 C19 C20 124.0(4) . . ?
C17 C19 N3 108.1(4) . . ?
C17 C19 C20 127.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21 106.9 . . ?
N3 C21 C22 110.8(4) . . ?
N3 C21 C23 112.8(3) . . ?
C22 C21 H21 106.9 . . ?
C22 C21 C23 112.1(4) . . ?
C23 C21 H21 106.9 . . ?
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 . . ?
O3 C24 C25 119.5(4) . . ?
O3 C24 C29 121.6(4) . . ?
C29 C24 C25 118.9(4) . . ?
C24 C25 C30 123.7(4) . . ?
C26 C25 C24 117.2(4) . . ?
C26 C25 C30 119.0(4) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 C25 124.2(4) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 C34 122.0(4) . . ?
C28 C27 C26 116.3(4) . . ?
C28 C27 C34 121.7(4) . . ?
C27 C28 H28 118.1 . . ?
C27 C28 C29 123.8(4) . . ?
C29 C28 H28 118.1 . . ?
C24 C29 C35 122.6(4) . . ?
C28 C29 C24 118.3(4) . . ?
C28 C29 C35 119.1(4) . . ?
C31 C30 C25 110.6(4) . . ?
C31 C30 C32 111.5(4) . . ?
C31 C30 C33 107.1(4) . . ?
C32 C30 C25 110.0(4) . . ?
C33 C30 C25 111.4(4) . . ?
C33 C30 C32 106.1(4) . . ?
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 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C29 110.6(4) . . ?
C36 C35 C38 106.1(4) . . ?
C37 C35 C29 111.0(4) . . ?
C37 C35 C36 111.4(4) . . ?
C37 C35 C38 105.3(4) . . ?
C38 C35 C29 112.2(4) . . ?
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 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 C40 120.2(4) . . ?
O4 C39 C44 119.6(4) . . ?
C40 C39 C44 120.2(4) . . ?
C39 C40 C45 124.0(4) . . ?
C41 C40 C39 117.5(4) . . ?
C41 C40 C45 118.4(4) . . ?
C40 C41 H41 118.2 . . ?
C42 C41 C40 123.6(4) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 C43 117.0(4) . . ?
C41 C42 C49 121.2(4) . . ?
C43 C42 C49 121.7(4) . . ?
C42 C43 H43 118.1 . . ?
C42 C43 C44 123.7(4) . . ?
C44 C43 H43 118.1 . . ?
C39 C44 C50 124.0(3) . . ?
C43 C44 C39 117.6(4) . . ?
C43 C44 C50 118.4(4) . . ?
C40 C45 C46 113.4(4) . . ?
C40 C45 C47 110.3(4) . . ?
C47 C45 C46 106.0(4) . . ?
C48 C45 C40 110.0(4) . . ?
C48 C45 C46 106.6(4) . . ?
C48 C45 C47 110.3(4) . . ?
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 . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C44 110.2(3) . . ?
C52 C50 C44 110.2(3) . . ?
C52 C50 C51 111.0(3) . . ?
C53 C50 C44 112.5(3) . . ?
C53 C50 C51 106.2(4) . . ?
C53 C50 C52 106.7(3) . . ?
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 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Al1 C54 H54A 107.7 . . ?
Al1 C54 H54B 107.7 . . ?
H54A C54 H54B 107.1 . . ?
C55 C54 Al1 118.3(3) . . ?
C55 C54 H54A 107.7 . . ?
C55 C54 H54B 107.7 . . ?
C54 C55 H55 107.8 . . ?
C56 C55 C54 111.6(4) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 109.3(4) . . ?
C57 C55 C54 112.4(4) . . ?
C57 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 119.5 . . ?
C59 C58 C60 121.0(7) . 3_566 ?
C60 C58 H58 119.5 3_566 . ?
C58 C59 H59 122.7 . . ?
C58 C59 C60 114.6(7) . . ?
C60 C59 H59 122.7 . . ?
C58 C60 H60 117.9 3_566 . ?
C59 C60 C58 124.1(7) . 3_566 ?
C59 C60 H60 117.9 . . ?
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 . . ?
O2 C4A C3 104.5(4) . . ?
O2 C4A C5A 105.8(6) . . ?
O2 C4A H4A 111.4 . . ?
C3 C4A C5A 111.8(5) . . ?
C3 C4A H4A 111.4 . . ?
C5A C4A H4A 111.4 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 N1 C13 N2 -89.1(6) . . . . ?
P1 N1 C13 N3 100.2(5) . . . . ?
Al1 O1 C1 O2 -21.4(6) . . . . ?
Al1 O1 C1 C2 157.3(4) . . . . ?
Al1 O3 C24 C25 -102.7(10) . . . . ?
Al1 O3 C24 C29 79.0(11) . . . . ?
Al1 C54 C55 C56 -69.4(5) . . . . ?
Al1 C54 C55 C57 167.4(3) . . . . ?
O1 Al1 O3 C24 -137.5(10) . . . . ?
O1 C1 C2 C3 -175.6(5) . . . . ?
O1 C1 C2 C6 -2.4(9) . . . . ?
O2 C1 C2 C3 3.1(6) . . . . ?
O2 C1 C2 C6 176.3(4) . . . . ?
O3 Al1 O1 C1 -52.9(4) . . . . ?
O3 C24 C25 C26 168.3(4) . . . . ?
O3 C24 C25 C30 -9.6(6) . . . . ?
O3 C24 C29 C28 -170.6(4) . . . . ?
O3 C24 C29 C35 11.2(6) . . . . ?
O4 Al1 O1 C1 -172.8(3) . . . . ?
O4 Al1 O3 C24 -23.9(10) . . . . ?
O4 C39 C40 C41 -175.6(4) . . . . ?
O4 C39 C40 C45 6.7(6) . . . . ?
O4 C39 C44 C43 176.5(4) . . . . ?
O4 C39 C44 C50 -4.4(6) . . . . ?
N1 P1 C6 C2 -169.2(3) . . . . ?
N1 P1 C7 C8 74.9(4) . . . . ?
N1 P1 C7 C9 -155.2(4) . . . . ?
N1 P1 C7 C9A -64.8(10) . . . . ?
N1 P1 C10 C11 -67.7(4) . . . . ?
N1 P1 C10 C12 56.5(4) . . . . ?
N2 C17 C19 N3 0.9(5) . . . . ?
N2 C17 C19 C20 -177.6(4) . . . . ?
C1 O2 C4 C3 -28.2(7) . . . . ?
C1 O2 C4 C5 -143.6(6) . . . . ?
C1 O2 C4A C3 24.2(6) . . . . ?
C1 O2 C4A C5A 142.4(6) . . . . ?
C1 C2 C3 C4 -20.0(6) . . . . ?
C1 C2 C3 C4A 12.2(6) . . . . ?
C1 C2 C6 P1 124.6(5) . . . . ?
C2 C3 C4 O2 28.9(7) . . . . ?
C2 C3 C4 C5 139.6(9) . . . . ?
C2 C3 C4A O2 -21.9(6) . . . . ?
C2 C3 C4A C5A -135.9(6) . . . . ?
C3 C2 C6 P1 -63.6(6) . . . . ?
C4 O2 C1 O1 -164.6(5) . . . . ?
C4 O2 C1 C2 16.5(7) . . . . ?
C6 P1 N1 C13 37.8(5) . . . . ?
C6 P1 C7 C8 -50.8(4) . . . . ?
C6 P1 C7 C9 79.1(5) . . . . ?
C6 P1 C7 C9A 169.5(10) . . . . ?
C6 P1 C10 C11 54.5(4) . . . . ?
C6 P1 C10 C12 178.8(3) . . . . ?
C6 C2 C3 C4 167.0(6) . . . . ?
C6 C2 C3 C4A -160.8(5) . . . . ?
C7 P1 N1 C13 -84.8(5) . . . . ?
C7 P1 C6 C2 -44.3(4) . . . . ?
C7 P1 C10 C11 171.7(3) . . . . ?
C7 P1 C10 C12 -64.0(4) . . . . ?
C10 P1 N1 C13 156.9(4) . . . . ?
C10 P1 C6 C2 73.4(4) . . . . ?
C10 P1 C7 C8 -168.6(3) . . . . ?
C10 P1 C7 C9 -38.7(5) . . . . ?
C10 P1 C7 C9A 51.7(10) . . . . ?
C13 N2 C14 C15 124.0(4) . . . . ?
C13 N2 C14 C16 -108.1(5) . . . . ?
C13 N2 C17 C18 -178.7(4) . . . . ?
C13 N2 C17 C19 -1.0(5) . . . . ?
C13 N3 C19 C17 -0.5(5) . . . . ?
C13 N3 C19 C20 178.1(4) . . . . ?
C13 N3 C21 C22 102.5(4) . . . . ?
C13 N3 C21 C23 -130.8(4) . . . . ?
C14 N2 C13 N1 2.0(6) . . . . ?
C14 N2 C13 N3 174.1(4) . . . . ?
C14 N2 C17 C18 8.3(7) . . . . ?
C14 N2 C17 C19 -174.1(4) . . . . ?
C17 N2 C13 N1 -171.3(4) . . . . ?
C17 N2 C13 N3 0.8(4) . . . . ?
C17 N2 C14 C15 -63.9(6) . . . . ?
C17 N2 C14 C16 64.0(6) . . . . ?
C18 C17 C19 N3 178.4(5) . . . . ?
C18 C17 C19 C20 -0.1(8) . . . . ?
C19 N3 C13 N1 172.0(4) . . . . ?
C19 N3 C13 N2 -0.2(4) . . . . ?
C19 N3 C21 C22 -68.7(5) . . . . ?
C19 N3 C21 C23 58.0(6) . . . . ?
C21 N3 C13 N1 -0.7(6) . . . . ?
C21 N3 C13 N2 -172.9(3) . . . . ?
C21 N3 C19 C17 171.8(4) . . . . ?
C21 N3 C19 C20 -9.6(7) . . . . ?
C24 C25 C26 C27 5.8(6) . . . . ?
C24 C25 C30 C31 77.0(5) . . . . ?
C24 C25 C30 C32 -46.6(5) . . . . ?
C24 C25 C30 C33 -164.0(4) . . . . ?
C24 C29 C35 C36 51.3(6) . . . . ?
C24 C29 C35 C37 -73.0(5) . . . . ?
C24 C29 C35 C38 169.5(4) . . . . ?
C25 C24 C29 C28 11.1(6) . . . . ?
C25 C24 C29 C35 -167.2(4) . . . . ?
C25 C26 C27 C28 4.0(6) . . . . ?
C25 C26 C27 C34 -177.1(4) . . . . ?
C26 C25 C30 C31 -100.8(5) . . . . ?
C26 C25 C30 C32 135.5(4) . . . . ?
C26 C25 C30 C33 18.1(6) . . . . ?
C26 C27 C28 C29 -6.6(6) . . . . ?
C27 C28 C29 C24 -1.0(6) . . . . ?
C27 C28 C29 C35 177.3(4) . . . . ?
C28 C29 C35 C36 -126.9(4) . . . . ?
C28 C29 C35 C37 108.8(4) . . . . ?
C28 C29 C35 C38 -8.7(6) . . . . ?
C29 C24 C25 C26 -13.3(6) . . . . ?
C29 C24 C25 C30 168.8(4) . . . . ?
C30 C25 C26 C27 -176.2(4) . . . . ?
C34 C27 C28 C29 174.5(4) . . . . ?
C39 C40 C41 C42 -2.0(6) . . . . ?
C39 C40 C45 C46 174.1(4) . . . . ?
C39 C40 C45 C47 -67.1(5) . . . . ?
C39 C40 C45 C48 54.8(5) . . . . ?
C39 C44 C50 C51 -52.5(5) . . . . ?
C39 C44 C50 C52 70.3(5) . . . . ?
C39 C44 C50 C53 -170.8(4) . . . . ?
C40 C39 C44 C43 -5.6(6) . . . . ?
C40 C39 C44 C50 173.5(4) . . . . ?
C40 C41 C42 C43 -3.2(7) . . . . ?
C40 C41 C42 C49 179.8(4) . . . . ?
C41 C40 C45 C46 -3.6(6) . . . . ?
C41 C40 C45 C47 115.2(4) . . . . ?
C41 C40 C45 C48 -122.9(4) . . . . ?
C41 C42 C43 C44 4.2(7) . . . . ?
C42 C43 C44 C39 0.1(6) . . . . ?
C42 C43 C44 C50 -179.0(4) . . . . ?
C43 C44 C50 C51 126.6(4) . . . . ?
C43 C44 C50 C52 -110.6(4) . . . . ?
C43 C44 C50 C53 8.3(5) . . . . ?
C44 C39 C40 C41 6.5(6) . . . . ?
C44 C39 C40 C45 -171.2(4) . . . . ?
C45 C40 C41 C42 175.8(4) . . . . ?
C49 C42 C43 C44 -178.8(4) . . . . ?
C54 Al1 O1 C1 70.3(4) . . . . ?
C54 Al1 O3 C24 104.7(10) . . . . ?
C58 C59 C60 C58 5.4(15) . . . 3_566 ?
C60 C58 C59 C60 -5.2(15) 3_566 . . . ?
C4A O2 C1 O1 161.0(5) . . . . ?
C4A O2 C1 C2 -17.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
