#------------------------------------------------------------------------------
#$Date: 2021-09-22 01:54:02 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708378
loop_
_publ_author_name
'Shephard, Angus'
'Ali, Safaa'
'Wang, Jun'
'Guo, Zhifang'
'Davies, Murray S.'
'Deacon, Glen B.'
'Junk, Peter Courtney'
_publ_section_title
;
 New lanthanoid biphenolate complexes, their further reactivity with
 trimethylaluminium and catalytic activity for the polymerisation of
 rac-lactide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02513A
_journal_year                    2021
_chemical_formula_moiety         'C28 H41 Al O3, C7 H8'
_chemical_formula_sum            'C35 H49 Al O3'
_chemical_formula_weight         544.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.725(3)
_cell_length_b                   16.410(3)
_cell_length_c                   24.286(5)
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.685
_cell_measurement_theta_min      1.767
_cell_volume                     6325(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38583
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.685
_diffrn_reflns_theta_min         1.767
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0486
_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)+(0.0841P)²+3.1808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4767
_reflns_number_total             5741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02513a2.cif
_cod_data_source_block           complex10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7708378
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Others
 Fixed Sof: H28A(0.85) H28B(0.85) H28C(0.15) H28D(0.15) H26A(0.85) H26B(0.85)
 H26C(0.15) H26D(0.15) C27(0.85) H27A(0.85) H27B(0.85) C27A(0.15) H27C(0.15)
 H27D(0.15)
 Fixed Uiso: H12A(0.045) H12B(0.045) H14(0.045) H17(0.045) H9(0.045) H6(0.046)
 H22A(0.063) H22B(0.063) H22C(0.063) H2A(0.068) H2B(0.068) H2C(0.068)
 H8A(0.066) H8B(0.066) H8C(0.066) H21A(0.067) H21B(0.067) H21C(0.067)
 H25A(0.06) H25B(0.06) H3A(0.067) H3B(0.067) H3C(0.067) H24A(0.069) H24B(0.069)
 H24C(0.069) H23A(0.071) H23B(0.071) H23C(0.071) H16A(0.069) H16B(0.069)
 H16C(0.069) H1A(0.07) H1B(0.07) H1C(0.07) H34(0.06) H32(0.065) H29(0.069)
 H28A(0.069) H28B(0.069) H28C(0.069) H28D(0.069) H26A(0.07) H26B(0.07)
 H26C(0.07) H26D(0.07) H30(0.069) H31(0.069) H35A(0.092) H35B(0.092)
 H35C(0.092) H27A(0.071) H27B(0.071) H27C(0.075) H27D(0.075) H8AA(0.069)
 H8AB(0.069) H8AC(0.069) H35D(0.133) H35E(0.133) H35F(0.133)
 Fixed X: H12A(0.399287) H12B(0.33709) H14(0.433115) H17(0.437548)
 H9(0.346681) H6(0.098035) H22A(0.36502) H22B(0.442066) H22C(0.355143) H2A(-
 0.087644) H2B(-0.01563) H2C(-0.025701) H8A(0.238713) H8B(0.206978)
 H8C(0.303561) H21A(0.369846) H21B(0.449869) H21C(0.37057) H25A(0.27781)
 H25B(0.186272) H3A(0.053903) H3B(0.038767) H3C(-0.039413) H24A(0.104444)
 H24B(0.157306) H24C(0.087481) H23A(0.22568) H23B(0.233393) H23C(0.237858)
 H16A(0.55251) H16B(0.469611) H16C(0.497449) H1A(0.010203) H1B(0.043442) H1C(-
 0.052348) H34(0.555878) H32(0.66776) H29(0.509625) H28A(0.266512)
 H28B(0.349399) H28C(0.277297) H28D(0.365268) H26A(0.30684) H26B(0.234826)
 H26C(0.237004) H26D(0.330507) H30(0.54216) H31(0.621416) H35A(0.686667)
 H35B(0.664787) H35C(0.59432) H27A(0.355104) H27B(0.400045) H27C(0.354923)
 H27D(0.257131) H8AA(0.283002) H8AB(0.187453) H8AC(0.259379) H35D(0.634862)
 H35E(0.703151) H35F(0.610088)
 Fixed Y: H12A(0.343384) H12B(0.279839) H14(0.472012) H17(0.464969)
 H9(0.454083) H6(0.48196) H22A(0.21615) H22B(0.240188) H22C(0.2094)
 H2A(0.395267) H2B(0.401564) H2C(0.472205) H8A(0.597678) H8B(0.538507)
 H8C(0.536767) H21A(0.430365) H21B(0.371222) H21C(0.346791) H25A(0.173534)
 H25B(0.136054) H3A(0.245129) H3B(0.26424) H3C(0.261858) H24A(0.219813)
 H24B(0.136796) H24C(0.154294) H23A(0.301152) H23B(0.388171) H23C(0.3066)
 H16A(0.544749) H16B(0.596608) H16C(0.581938) H1A(0.446046) H1B(0.358279)
 H1C(0.369557) H34(0.339126) H32(0.20358) H29(0.219376) H28A(0.039812)
 H28B(0.095519) H28C(0.056286) H28D(0.090625) H26A(0.044735) H26B(0.007423)
 H26C(0.016519) H26D(0.052277) H30(0.092861) H31(0.08635) H35A(0.386765)
 H35B(0.347816) H35C(0.397321) H27A(-0.022661) H27B(0.061856) H27C(-0.015569)
 H27D(-0.030208) H8AA(0.582287) H8AB(0.574159) H8AC(0.519291) H35D(0.407327)
 H35E(0.356044) H35F(0.367773)
 Fixed Z: H12A(0.209995) H12B(0.225297) H14(0.265356) H17(0.431831)
 H9(0.147178) H6(0.068338) H22A(0.47532) H22B(0.452774) H22C(0.407754)
 H2A(0.063761) H2B(0.033479) H2C(0.07624) H8A(0.079357) H8B(0.024363)
 H8C(0.064252) H21A(0.488607) H21B(0.502741) H21C(0.522718) H25A(0.152305)
 H25B(0.14579) H3A(0.140116) H3B(0.072971) H3C(0.097572) H24A(0.308815)
 H24B(0.318816) H24C(0.257596) H23A(0.385204) H23B(0.416195) H23C(0.45316)
 H16A(0.388185) H16B(0.383573) H16C(0.327068) H1A(0.18189) H1B(0.20791)
 H1C(0.167971) H34(0.379456) H32(0.522507) H29(0.326059) H28A(0.274713)
 H28B(0.300169) H28C(0.291345) H28D(0.286116) H26A(0.133709) H26B(0.157487)
 H26C(0.13556) H26D(0.151549) H30(0.371308) H31(0.469145) H35A(0.477105)
 H35B(0.531046) H35C(0.482527) H27A(0.233837) H27B(0.226641) H27C(0.218334)
 H27D(0.210555) H8AA(0.085454) H8AB(0.044359) H8AC(0.032447) H35D(0.464871)
 H35E(0.51362) H35F(0.517504)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.21518(3) 0.23121(3) 0.26315(2) 0.03700(16) Uani 1 1 d . . . . .
O2 O 0.30179(8) 0.26696(7) 0.31748(5) 0.0394(3) Uani 1 1 d . . . . .
O1 O 0.17520(8) 0.29723(7) 0.20650(5) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.26111(8) 0.14670(7) 0.22997(5) 0.0432(3) Uani 1 1 d . . . . .
C10 C 0.27497(11) 0.37834(10) 0.17866(7) 0.0358(4) Uani 1 1 d . . . . .
C13 C 0.37094(11) 0.37437(10) 0.28397(7) 0.0352(4) Uani 1 1 d . . . . .
C19 C 0.34739(11) 0.33680(10) 0.32819(7) 0.0356(4) Uani 1 1 d . . . . .
C12 C 0.34931(11) 0.33860(10) 0.22331(7) 0.0373(4) Uani 1 1 d . . . . .
H12A H 0.399287 0.343384 0.209995 0.045 Uiso 1 1 calc R U . . .
H12B H 0.337090 0.279839 0.225297 0.045 Uiso 1 1 calc R U . . .
C14 C 0.41802(11) 0.44627(10) 0.29569(7) 0.0377(4) Uani 1 1 d . . . . .
H14 H 0.433115 0.472012 0.265356 0.045 Uiso 1 1 calc R U . . .
C17 C 0.42023(11) 0.44176(10) 0.39407(7) 0.0379(4) Uani 1 1 d . . . . .
H17 H 0.437548 0.464969 0.431831 0.045 Uiso 1 1 calc R U . . .
C11 C 0.19165(11) 0.35599(10) 0.17224(7) 0.0359(4) Uani 1 1 d . . . . .
C18 C 0.37296(11) 0.37004(10) 0.38497(7) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.22469(12) 0.47878(10) 0.10191(7) 0.0388(4) Uani 1 1 d D U . . .
C9 C 0.29019(11) 0.43928(10) 0.14310(7) 0.0375(4) Uani 1 1 d . . . . .
H9 H 0.346681 0.454083 0.147178 0.045 Uiso 1 1 calc R U . . .
C15 C 0.44320(11) 0.48091(10) 0.35050(7) 0.0388(4) Uani 1 1 d . . . . .
C4 C 0.03135(11) 0.36833(11) 0.12033(7) 0.0396(4) Uani 1 1 d . . . . .
C20 C 0.34862(11) 0.32908(11) 0.43431(7) 0.0388(4) Uani 1 1 d . . . . .
C5 C 0.12340(11) 0.39407(10) 0.12994(7) 0.0362(4) Uani 1 1 d . . . . .
C6 C 0.14306(11) 0.45512(10) 0.09644(7) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.098035 0.481960 0.068338 0.046 Uiso 1 1 calc R U . . .
C22 C 0.38061(12) 0.24069(11) 0.44336(7) 0.0420(4) Uani 1 1 d . . . . .
H22A H 0.365020 0.216150 0.475320 0.063 Uiso 1 1 calc R U . . .
H22B H 0.442066 0.240188 0.452774 0.063 Uiso 1 1 calc R U . . .
H22C H 0.355143 0.209400 0.407754 0.063 Uiso 1 1 calc R U . . .
C2 C -0.02994(12) 0.41341(12) 0.06880(8) 0.0450(4) Uani 1 1 d . . . . .
H2A H -0.087644 0.395267 0.063761 0.068 Uiso 1 1 calc R U . . .
H2B H -0.015630 0.401564 0.033479 0.068 Uiso 1 1 calc R U . . .
H2C H -0.025701 0.472205 0.076240 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2453(13) 0.5437(9) 0.0641(8) 0.044(3) Uani 0.36(3) 1 d D U P A 1
H8A H 0.238713 0.597678 0.079357 0.066 Uiso 0.36(3) 1 calc R U P A 1
H8B H 0.206978 0.538507 0.024363 0.066 Uiso 0.36(3) 1 calc R U P A 1
H8C H 0.303561 0.536767 0.064252 0.066 Uiso 0.36(3) 1 calc R U P A 1
C21 C 0.38833(13) 0.37339(12) 0.49236(7) 0.0449(4) Uani 1 1 d . . . . .
H21A H 0.369846 0.430365 0.488607 0.067 Uiso 1 1 calc R U . . .
H21B H 0.449869 0.371222 0.502741 0.067 Uiso 1 1 calc R U . . .
H21C H 0.370570 0.346791 0.522718 0.067 Uiso 1 1 calc R U . . .
C25 C 0.24703(14) 0.13281(12) 0.16798(8) 0.0496(5) Uani 1 1 d . . . . .
H25A H 0.277810 0.173534 0.152305 0.060 Uiso 1 1 calc R U . . .
H25B H 0.186272 0.136054 0.145790 0.060 Uiso 1 1 calc R U . . .
C3 C 0.02013(12) 0.27652(11) 0.10649(8) 0.0449(4) Uani 1 1 d . . . . .
H3A H 0.053903 0.245129 0.140116 0.067 Uiso 1 1 calc R U . . .
H3B H 0.038767 0.264240 0.072971 0.067 Uiso 1 1 calc R U . . .
H3C H -0.039413 0.261858 0.097572 0.067 Uiso 1 1 calc R U . . .
C24 C 0.13065(12) 0.17908(12) 0.29047(8) 0.0460(4) Uani 1 1 d . . . . .
H24A H 0.104444 0.219813 0.308815 0.069 Uiso 1 1 calc R U . . .
H24B H 0.157306 0.136796 0.318816 0.069 Uiso 1 1 calc R U . . .
H24C H 0.087481 0.154294 0.257596 0.069 Uiso 1 1 calc R U . . .
C23 C 0.25274(12) 0.33147(13) 0.42102(8) 0.0471(5) Uani 1 1 d . . . . .
H23A H 0.225680 0.301152 0.385204 0.071 Uiso 1 1 calc R U . . .
H23B H 0.233393 0.388171 0.416195 0.071 Uiso 1 1 calc R U . . .
H23C H 0.237858 0.306600 0.453160 0.071 Uiso 1 1 calc R U . . .
C16 C 0.49525(13) 0.55778(11) 0.36347(8) 0.0458(4) Uani 1 1 d . . . . .
H16A H 0.552510 0.544749 0.388185 0.069 Uiso 1 1 calc R U . . .
H16B H 0.469611 0.596608 0.383573 0.069 Uiso 1 1 calc R U . . .
H16C H 0.497449 0.581938 0.327068 0.069 Uiso 1 1 calc R U . . .
C1 C 0.00586(12) 0.38726(13) 0.17442(8) 0.0468(4) Uani 1 1 d . . . . .
H1A H 0.010203 0.446046 0.181890 0.070 Uiso 1 1 calc R U . . .
H1B H 0.043442 0.358279 0.207910 0.070 Uiso 1 1 calc R U . . .
H1C H -0.052348 0.369557 0.167971 0.070 Uiso 1 1 calc R U . . .
C34 C 0.56918(13) 0.28765(13) 0.39799(9) 0.0501(5) Uani 1 1 d . . . . .
H34 H 0.555878 0.339126 0.379456 0.060 Uiso 1 1 calc R U . . .
C32 C 0.63539(14) 0.20737(13) 0.48267(10) 0.0541(5) Uani 1 1 d . . . . .
H32 H 0.667760 0.203580 0.522507 0.065 Uiso 1 1 calc R U . . .
C33 C 0.61554(14) 0.28407(13) 0.45620(10) 0.0536(5) Uani 1 1 d D . . . .
C29 C 0.54158(15) 0.21623(14) 0.36601(10) 0.0578(5) Uani 1 1 d . . . . .
H29 H 0.509625 0.219376 0.326059 0.069 Uiso 1 1 calc R U . . .
C28 C 0.30611(15) 0.07691(13) 0.26424(10) 0.0572(5) Uani 1 1 d . . . . .
H28A H 0.266512 0.039812 0.274713 0.069 Uiso 0.85 1 calc R U P B 1
H28B H 0.349399 0.095519 0.300169 0.069 Uiso 0.85 1 calc R U P B 1
H28C H 0.277297 0.056286 0.291345 0.069 Uiso 0.15 1 calc R U P C 2
H28D H 0.365268 0.090625 0.286116 0.069 Uiso 0.15 1 calc R U P C 2
C26 C 0.28039(15) 0.04844(13) 0.16480(10) 0.0586(6) Uani 1 1 d . . . . .
H26A H 0.306840 0.044735 0.133709 0.070 Uiso 0.85 1 calc R U P D 1
H26B H 0.234826 0.007423 0.157487 0.070 Uiso 0.85 1 calc R U P D 1
H26C H 0.237004 0.016519 0.135560 0.070 Uiso 0.15 1 calc R U P E 2
H26D H 0.330507 0.052277 0.151549 0.070 Uiso 0.15 1 calc R U P E 2
C30 C 0.56090(15) 0.14154(14) 0.39265(10) 0.0577(5) Uani 1 1 d . . . . .
H30 H 0.542160 0.092861 0.371308 0.069 Uiso 1 1 calc R U . . .
C31 C 0.60791(14) 0.13797(14) 0.45086(10) 0.0573(5) Uani 1 1 d . . . . .
H31 H 0.621416 0.086350 0.469145 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6426(5) 0.3605(3) 0.4896(3) 0.062(3) Uani 0.54(3) 1 d D . P F 6
H35A H 0.686667 0.386765 0.477105 0.092 Uiso 0.54(3) 1 calc R U P F 6
H35B H 0.664787 0.347816 0.531046 0.092 Uiso 0.54(3) 1 calc R U P F 6
H35C H 0.594320 0.397321 0.482527 0.092 Uiso 0.54(3) 1 calc R U P F 6
C27 C 0.3457(2) 0.03600(19) 0.22452(13) 0.0595(7) Uani 0.85 1 d . U P G 1
H27A H 0.355104 -0.022661 0.233837 0.071 Uiso 0.85 1 calc R U P G 1
H27B H 0.400045 0.061856 0.226641 0.071 Uiso 0.85 1 calc R U P G 1
C27A C 0.2999(13) 0.0119(11) 0.2115(8) 0.062(4) Uani 0.15 1 d . U P G 2
H27C H 0.354923 -0.015569 0.218334 0.075 Uiso 0.15 1 calc R U P G 2
H27D H 0.257131 -0.030208 0.210555 0.075 Uiso 0.15 1 calc R U P G 2
C8A C 0.2400(7) 0.5444(6) 0.0626(4) 0.046(2) Uani 0.64(3) 1 d D U P A 2
H8AA H 0.283002 0.582287 0.085454 0.069 Uiso 0.64(3) 1 calc R U P A 2
H8AB H 0.187453 0.574159 0.044359 0.069 Uiso 0.64(3) 1 calc R U P A 2
H8AC H 0.259379 0.519291 0.032447 0.069 Uiso 0.64(3) 1 calc R U P A 2
C35A C 0.6433(7) 0.3604(6) 0.4911(4) 0.089(6) Uani 0.46(3) 1 d D . P F 5
H35D H 0.634862 0.407327 0.464871 0.133 Uiso 0.46(3) 1 calc R U P F 5
H35E H 0.703151 0.356044 0.513620 0.133 Uiso 0.46(3) 1 calc R U P F 5
H35F H 0.610088 0.367773 0.517504 0.133 Uiso 0.46(3) 1 calc R U P F 5
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O3 102.71(6) . . ?
O2 Al1 C24 114.51(7) . . ?
O1 Al1 O2 114.83(7) . . ?
O1 Al1 O3 103.33(6) . . ?
O1 Al1 C24 114.32(8) . . ?
O3 Al1 C24 105.13(8) . . ?
C19 O2 Al1 136.04(11) . . ?
C11 O1 Al1 146.99(12) . . ?
C25 O3 Al1 126.73(11) . . ?
C25 O3 C28 110.29(14) . . ?
C28 O3 Al1 122.30(12) . . ?
C11 C10 C12 121.98(15) . . ?
C9 C10 C12 118.85(16) . . ?
C9 C10 C11 119.18(16) . . ?
C19 C13 C12 122.38(15) . . ?
C14 C13 C19 119.53(15) . . ?
C14 C13 C12 118.06(15) . . ?
O2 C19 C13 120.21(15) . . ?
O2 C19 C18 119.39(15) . . ?
C13 C19 C18 120.38(16) . . ?
C10 C12 C13 114.71(14) . . ?
C10 C12 H12A 108.6 . . ?
C10 C12 H12B 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.57(16) . . ?
C15 C14 H14 119.2 . . ?
C18 C17 H17 118.4 . . ?
C15 C17 H17 118.4 . . ?
C15 C17 C18 123.19(16) . . ?
O1 C11 C10 120.30(15) . . ?
O1 C11 C5 119.01(15) . . ?
C10 C11 C5 120.69(15) . . ?
C19 C18 C20 121.15(15) . . ?
C17 C18 C19 117.41(16) . . ?
C17 C18 C20 121.44(15) . . ?
C9 C7 C8 119.1(8) . . ?
C9 C7 C8A 122.3(5) . . ?
C6 C7 C9 117.89(16) . . ?
C6 C7 C8 123.0(8) . . ?
C6 C7 C8A 119.8(5) . . ?
C10 C9 H9 119.2 . . ?
C7 C9 C10 121.57(17) . . ?
C7 C9 H9 119.2 . . ?
C14 C15 C17 117.90(16) . . ?
C14 C15 C16 121.63(16) . . ?
C17 C15 C16 120.46(16) . . ?
C5 C4 C3 110.35(15) . . ?
C2 C4 C5 111.69(15) . . ?
C2 C4 C3 106.81(14) . . ?
C2 C4 C1 107.80(15) . . ?
C1 C4 C5 110.41(14) . . ?
C1 C4 C3 109.68(15) . . ?
C18 C20 C22 110.99(14) . . ?
C18 C20 C21 111.34(15) . . ?
C22 C20 C21 106.53(14) . . ?
C23 C20 C18 109.97(14) . . ?
C23 C20 C22 110.35(15) . . ?
C23 C20 C21 107.54(15) . . ?
C11 C5 C4 121.76(15) . . ?
C6 C5 C11 117.11(16) . . ?
C6 C5 C4 121.12(15) . . ?
C7 C6 C5 123.54(16) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
O3 C25 C26 104.70(16) . . ?
H25A C25 H25B 108.9 . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C29 120.77(19) . . ?
C29 C34 H34 119.6 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C35 119.9(3) . . ?
C34 C33 C35A 121.0(5) . . ?
C32 C33 C35 121.3(3) . . ?
C32 C33 C35A 120.2(5) . . ?
C34 C29 H29 120.1 . . ?
C30 C29 C34 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
O3 C28 H28A 111.0 . . ?
O3 C28 H28B 111.0 . . ?
O3 C28 H28C 111.8 . . ?
O3 C28 H28D 111.8 . . ?
O3 C28 C27 103.66(18) . . ?
O3 C28 C27A 99.7(6) . . ?
H28A C28 H28B 109.0 . . ?
H28C C28 H28D 109.6 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C27A C28 H28C 111.8 . . ?
C27A C28 H28D 111.8 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C25 C26 H26C 108.9 . . ?
C25 C26 H26D 108.9 . . ?
C25 C26 C27 103.87(18) . . ?
H26A C26 H26B 109.0 . . ?
H26C C26 H26D 107.7 . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C27A C26 C25 113.3(8) . . ?
C27A C26 H26C 108.9 . . ?
C27A C26 H26D 108.9 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
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 . . ?
C28 C27 C26 102.9(2) . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C28 C27A H27C 109.8 . . ?
C28 C27A H27D 109.8 . . ?
C26 C27A C28 109.5(12) . . ?
C26 C27A H27C 109.8 . . ?
C26 C27A H27D 109.8 . . ?
H27C C27A H27D 108.2 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.7256(14) . ?
Al1 O1 1.7126(13) . ?
Al1 O3 1.8851(14) . ?
Al1 C24 1.940(2) . ?
O2 C19 1.356(2) . ?
O1 C11 1.357(2) . ?
O3 C25 1.466(2) . ?
O3 C28 1.475(2) . ?
C10 C12 1.515(2) . ?
C10 C11 1.401(3) . ?
C10 C9 1.396(2) . ?
C13 C19 1.398(2) . ?
C13 C12 1.520(2) . ?
C13 C14 1.397(2) . ?
C19 C18 1.418(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C15 1.392(2) . ?
C11 C5 1.417(2) . ?
C18 C20 1.537(2) . ?
C7 C9 1.389(2) . ?
C7 C6 1.385(3) . ?
C7 C8 1.514(11) . ?
C7 C8A 1.514(7) . ?
C9 H9 0.9500 . ?
C15 C16 1.508(2) . ?
C4 C5 1.542(3) . ?
C4 C2 1.535(2) . ?
C4 C3 1.542(2) . ?
C4 C1 1.535(3) . ?
C20 C22 1.538(2) . ?
C20 C21 1.538(2) . ?
C20 C23 1.533(3) . ?
C5 C6 1.394(2) . ?
C6 H6 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.383(3) . ?
C34 C29 1.401(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(3) . ?
C32 C31 1.371(3) . ?
C33 C35 1.484(6) . ?
C33 C35A 1.502(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C27 1.491(4) . ?
C28 C27A 1.645(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.529(4) . ?
C26 C27A 1.233(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O2 C19 C13 -44.5(3) . . . . ?
Al1 O2 C19 C18 137.26(15) . . . . ?
Al1 O1 C11 C10 3.7(3) . . . . ?
Al1 O1 C11 C5 -176.50(15) . . . . ?
Al1 O3 C25 C26 -167.02(13) . . . . ?
Al1 O3 C28 C27 -168.81(17) . . . . ?
Al1 O3 C28 C27A 160.6(8) . . . . ?
O2 Al1 O1 C11 34.2(2) . . . . ?
O2 Al1 O3 C25 -132.73(15) . . . . ?
O2 Al1 O3 C28 57.68(16) . . . . ?
O2 C19 C18 C17 179.63(15) . . . . ?
O2 C19 C18 C20 -1.0(3) . . . . ?
O1 Al1 O2 C19 1.67(19) . . . . ?
O1 Al1 O3 C25 -13.01(16) . . . . ?
O1 Al1 O3 C28 177.41(14) . . . . ?
O1 C11 C5 C4 -2.3(2) . . . . ?
O1 C11 C5 C6 178.84(14) . . . . ?
O3 Al1 O2 C19 113.06(17) . . . . ?
O3 Al1 O1 C11 -76.8(2) . . . . ?
O3 C25 C26 C27 -25.3(2) . . . . ?
O3 C25 C26 C27A 8.0(11) . . . . ?
O3 C28 C27 C26 -34.9(3) . . . . ?
O3 C28 C27A C26 15.9(15) . . . . ?
C10 C11 C5 C4 177.56(15) . . . . ?
C10 C11 C5 C6 -1.3(2) . . . . ?
C13 C19 C18 C17 1.4(3) . . . . ?
C13 C19 C18 C20 -179.26(15) . . . . ?
C13 C14 C15 C17 0.1(3) . . . . ?
C13 C14 C15 C16 178.98(16) . . . . ?
C19 C13 C12 C10 101.21(19) . . . . ?
C19 C13 C14 C15 1.0(3) . . . . ?
C19 C18 C20 C22 57.9(2) . . . . ?
C19 C18 C20 C21 176.40(16) . . . . ?
C19 C18 C20 C23 -64.5(2) . . . . ?
C12 C10 C11 O1 0.1(2) . . . . ?
C12 C10 C11 C5 -179.77(15) . . . . ?
C12 C10 C9 C7 -179.11(15) . . . . ?
C12 C13 C19 O2 -1.7(3) . . . . ?
C12 C13 C19 C18 176.51(15) . . . . ?
C12 C13 C14 C15 -177.35(16) . . . . ?
C14 C13 C19 O2 -179.92(15) . . . . ?
C14 C13 C19 C18 -1.7(3) . . . . ?
C14 C13 C12 C10 -80.5(2) . . . . ?
C17 C18 C20 C22 -122.81(17) . . . . ?
C17 C18 C20 C21 -4.3(2) . . . . ?
C17 C18 C20 C23 114.78(18) . . . . ?
C11 C10 C12 C13 -83.4(2) . . . . ?
C11 C10 C9 C7 0.6(2) . . . . ?
C11 C5 C6 C7 1.1(2) . . . . ?
C18 C17 C15 C14 -0.4(3) . . . . ?
C18 C17 C15 C16 -179.29(16) . . . . ?
C9 C10 C12 C13 96.29(19) . . . . ?
C9 C10 C11 O1 -179.65(15) . . . . ?
C9 C10 C11 C5 0.5(2) . . . . ?
C9 C7 C6 C5 0.0(3) . . . . ?
C15 C17 C18 C19 -0.4(3) . . . . ?
C15 C17 C18 C20 -179.69(16) . . . . ?
C4 C5 C6 C7 -177.80(16) . . . . ?
C6 C7 C9 C10 -0.9(3) . . . . ?
C2 C4 C5 C11 -175.07(15) . . . . ?
C2 C4 C5 C6 3.8(2) . . . . ?
C8 C7 C9 C10 -179.3(9) . . . . ?
C8 C7 C6 C5 178.3(9) . . . . ?
C25 O3 C28 C27 20.1(3) . . . . ?
C25 O3 C28 C27A -10.5(8) . . . . ?
C25 C26 C27 C28 37.6(3) . . . . ?
C25 C26 C27A C28 -15.0(16) . . . . ?
C3 C4 C5 C11 -56.4(2) . . . . ?
C3 C4 C5 C6 122.40(17) . . . . ?
C24 Al1 O2 C19 -133.56(17) . . . . ?
C24 Al1 O1 C11 169.6(2) . . . . ?
C24 Al1 O3 C25 107.16(15) . . . . ?
C24 Al1 O3 C28 -62.42(16) . . . . ?
C1 C4 C5 C11 65.0(2) . . . . ?
C1 C4 C5 C6 -116.18(18) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C33 C34 C29 C30 -0.2(3) . . . . ?
C33 C32 C31 C30 0.3(3) . . . . ?
C29 C34 C33 C32 0.7(3) . . . . ?
C29 C34 C33 C35 -178.7(4) . . . . ?
C29 C34 C33 C35A -178.4(5) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C28 O3 C25 C26 3.6(2) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C31 C32 C33 C35 178.7(4) . . . . ?
C31 C32 C33 C35A 178.3(5) . . . . ?
C8A C7 C9 C10 -179.4(5) . . . . ?
C8A C7 C6 C5 178.6(5) . . . . ?
