#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:13 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704228.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_7704228
loop_
_publ_author_name
'Plommer, Hart'
'Stein, Laura'
'Murphy, Jennifer N.'
'Ikpo, Nduka'
'Mora-Diez, Nelaine'
'Kerton, Francesca M.'
_publ_section_title
;
 Copolymerization of CHO/CO₂ catalyzed by a series of aluminum
 amino-phenolate complexes and insights into structure-activity
 relationships.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6884
_journal_page_last               6895
_journal_paper_doi               10.1039/d0dt00726a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H68 Al Cl N2 O4'
_chemical_formula_sum            'C42 H68 Al Cl N2 O4'
_chemical_formula_weight         727.41
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.101(2)
_cell_angle_beta                 105.252(2)
_cell_angle_gamma                93.044(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4893(3)
_cell_length_b                   13.7084(4)
_cell_length_c                   15.1276(3)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6920
_cell_measurement_theta_min      1.8160
_cell_volume                     2115.43(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00   0.00  360
  2  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00  90.00  360
  3  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 180.00  360
  4  ω    -70.00 110.00   0.50   10.00    --   20.00  54.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153088000
_diffrn_orient_matrix_UB_12      -0.0264410000
_diffrn_orient_matrix_UB_13      -0.0523701000
_diffrn_orient_matrix_UB_21      -0.0059889000
_diffrn_orient_matrix_UB_22      -0.0495918000
_diffrn_orient_matrix_UB_23      0.0045757000
_diffrn_orient_matrix_UB_31      -0.0627527000
_diffrn_orient_matrix_UB_32      0.0016387000
_diffrn_orient_matrix_UB_33      -0.0041727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0491
_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)+(0.0570P)²+1.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6681
_reflns_number_total             8009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00726a2.cif
_cod_data_source_block           mun1077
_cod_depositor_comments
'Adding full bibliography for 7704226--7704229.cif.'
_cod_database_code               7704228
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C42H68AlClN2O2
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.23502(4) 0.44927(4) 0.22047(4) 0.02497(13) Uani 1 1 d . . . . .
Al1 Al 0.27017(5) 0.62344(4) 0.28899(4) 0.01770(14) Uani 1 1 d . . . . .
O1 O 0.30718(11) 0.68874(10) 0.41945(9) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.25969(11) 0.69362(10) 0.21025(9) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.71202(11) 0.65619(10) 0.42650(10) 0.0254(3) Uani 1 1 d . . . . .
O4 O -0.15698(11) 0.66736(10) 0.18653(10) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.08117(13) 0.62232(12) 0.27716(11) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.45921(13) 0.62176(12) 0.30155(11) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.05112(16) 0.73128(14) 0.29574(14) 0.0196(4) Uani 1 1 d . . . . .
H1A H 0.075576 0.756628 0.250101 0.023 Uiso 1 1 calc R . . . .
H1B H 0.098795 0.778111 0.362713 0.023 Uiso 1 1 calc R . . . .
C2 C -0.08325(16) 0.73814(15) 0.28393(14) 0.0215(4) Uani 1 1 d . . . . .
H2 H -0.107408 0.720134 0.334390 0.026 Uiso 1 1 calc R . . . .
C3 C -0.10783(18) 0.84841(15) 0.29326(15) 0.0263(4) Uani 1 1 d . . . . .
H3A H -0.083957 0.865612 0.243694 0.039 Uiso 1 1 calc GR . . . .
H3B H -0.061635 0.898830 0.358156 0.039 Uiso 1 1 calc GR . . . .
H3C H -0.193456 0.850622 0.283821 0.039 Uiso 1 1 calc GR . . . .
C4 C -0.21657(18) 0.49346(17) 0.06077(15) 0.0326(5) Uani 1 1 d . . . . .
H4A H -0.300551 0.501304 0.054447 0.049 Uiso 1 1 calc GR . . . .
H4B H -0.208572 0.420367 0.045957 0.049 Uiso 1 1 calc GR . . . .
H4C H -0.190283 0.516398 0.015170 0.049 Uiso 1 1 calc GR . . . .
C5 C -0.13825(17) 0.56014(15) 0.16593(14) 0.0243(4) Uani 1 1 d . . . . .
H5 H -0.164762 0.535659 0.212003 0.029 Uiso 1 1 calc R . . . .
C6 C -0.00402(16) 0.55032(15) 0.17776(13) 0.0217(4) Uani 1 1 d . . . . .
H6A H 0.005762 0.477619 0.167711 0.026 Uiso 1 1 calc R . . . .
H6B H 0.018994 0.565874 0.126383 0.026 Uiso 1 1 calc R . . . .
C7 C 0.53391(16) 0.72856(14) 0.36671(13) 0.0191(4) Uani 1 1 d . . . . .
H7A H 0.517781 0.751783 0.430309 0.023 Uiso 1 1 calc R . . . .
H7B H 0.507893 0.778493 0.336551 0.023 Uiso 1 1 calc R . . . .
C8 C 0.67107(16) 0.73143(15) 0.38467(14) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.689978 0.715439 0.321908 0.026 Uiso 1 1 calc R . . . .
C9 C 0.74111(17) 0.83882(16) 0.45965(15) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.717945 0.856233 0.519363 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.722508 0.891525 0.432437 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.827270 0.836769 0.474702 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.69692(18) 0.47973(17) 0.41826(17) 0.0317(5) Uani 1 1 d . . . . .
H10A H 0.784158 0.486469 0.432562 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.660269 0.407449 0.376810 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.676374 0.500158 0.479269 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.64964(17) 0.55071(15) 0.36494(15) 0.0241(4) Uani 1 1 d . . . . .
H11 H 0.668557 0.528095 0.301746 0.029 Uiso 1 1 calc R . . . .
C12 C 0.51181(16) 0.54481(15) 0.34436(14) 0.0208(4) Uani 1 1 d . . . . .
H12A H 0.472337 0.473522 0.298561 0.025 Uiso 1 1 calc R . . . .
H12B H 0.492777 0.557872 0.406006 0.025 Uiso 1 1 calc R . . . .
C13 C 0.06374(16) 0.58367(14) 0.35469(13) 0.0199(4) Uani 1 1 d . . . . .
H13A H -0.023153 0.567221 0.344410 0.024 Uiso 1 1 calc R . . . .
H13B H 0.097457 0.518677 0.346250 0.024 Uiso 1 1 calc R . . . .
C14 C 0.12300(16) 0.66246(14) 0.45919(13) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.24340(16) 0.71348(14) 0.48664(13) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.29593(16) 0.79061(14) 0.58459(13) 0.0195(4) Uani 1 1 d . . . . .
C17 C 0.22710(16) 0.80530(15) 0.65030(14) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.262409 0.853893 0.715294 0.025 Uiso 1 1 calc R . . . .
C18 C 0.10814(16) 0.75181(14) 0.62519(14) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.05694(16) 0.68255(14) 0.52723(14) 0.0198(4) Uani 1 1 d . . . . .
H19 H -0.023472 0.648585 0.506294 0.024 Uiso 1 1 calc R . . . .
C20 C 0.42413(16) 0.85565(15) 0.61903(14) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.43097(18) 0.91408(16) 0.55017(15) 0.0260(4) Uani 1 1 d . . . . .
H21A H 0.405424 0.864159 0.482360 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.513558 0.947993 0.567123 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.378182 0.966530 0.558095 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.52019(17) 0.78183(16) 0.62185(14) 0.0252(4) Uani 1 1 d . . . . .
H22A H 0.520700 0.755205 0.672571 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.599510 0.820618 0.636207 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.500284 0.723628 0.558522 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.45430(19) 0.94195(17) 0.72396(15) 0.0325(5) Uani 1 1 d . . . . .
H23A H 0.392056 0.986036 0.726234 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.531990 0.984412 0.740334 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.457721 0.909409 0.770956 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.04302(17) 0.77000(16) 0.70489(14) 0.0243(4) Uani 1 1 d . . . . .
C25 C 0.0464(2) 0.88852(18) 0.76061(19) 0.0448(6) Uani 1 1 d . . . . .
H25A H 0.129887 0.923544 0.791078 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.006767 0.898386 0.810981 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.004772 0.917990 0.714731 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.10867(19) 0.7227(2) 0.77868(16) 0.0347(5) Uani 1 1 d . . . . .
H26A H 0.110901 0.649348 0.743242 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.065425 0.728803 0.826270 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.190666 0.760521 0.812582 0.052 Uiso 1 1 calc GR . . . .
C27 C -0.09084(17) 0.71617(18) 0.66052(15) 0.0311(5) Uani 1 1 d . . . . .
H27A H -0.133114 0.743154 0.612756 0.047 Uiso 1 1 calc GR . . . .
H27B H -0.128493 0.730549 0.712535 0.047 Uiso 1 1 calc GR . . . .
H27C H -0.094927 0.641039 0.628424 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.46421(16) 0.58888(15) 0.19672(13) 0.0196(4) Uani 1 1 d . . . . .
H28A H 0.545184 0.573263 0.195191 0.024 Uiso 1 1 calc R . . . .
H28B H 0.406087 0.524324 0.154972 0.024 Uiso 1 1 calc R . . . .
C29 C 0.43627(16) 0.67157(14) 0.15441(13) 0.0187(4) Uani 1 1 d . . . . .
C30 C 0.33326(16) 0.72048(14) 0.16244(13) 0.0180(4) Uani 1 1 d . . . . .
C31 C 0.30756(16) 0.79670(14) 0.11978(13) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.38488(16) 0.81537(15) 0.06791(13) 0.0210(4) Uani 1 1 d . . . . .
H32 H 0.366955 0.863463 0.037847 0.025 Uiso 1 1 calc R . . . .
C33 C 0.48727(16) 0.76666(15) 0.05819(13) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.51195(16) 0.69579(15) 0.10412(13) 0.0204(4) Uani 1 1 d . . . . .
H34 H 0.580818 0.663510 0.101347 0.024 Uiso 1 1 calc R . . . .
C35 C 0.19757(17) 0.85520(15) 0.12724(14) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.20895(17) 0.91695(15) 0.23745(14) 0.0246(4) Uani 1 1 d . . . . .
H36A H 0.230363 0.872247 0.273599 0.037 Uiso 1 1 calc GR . . . .
H36B H 0.132269 0.938833 0.242935 0.037 Uiso 1 1 calc GR . . . .
H36C H 0.271314 0.978280 0.264543 0.037 Uiso 1 1 calc GR . . . .
C37 C 0.07817(17) 0.77385(16) 0.07243(15) 0.0261(4) Uani 1 1 d . . . . .
H37A H 0.068925 0.743700 0.002533 0.039 Uiso 1 1 calc GR . . . .
H37B H 0.009794 0.808628 0.083088 0.039 Uiso 1 1 calc GR . . . .
H37C H 0.081592 0.718653 0.097591 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.19017(19) 0.93614(17) 0.07836(16) 0.0300(5) Uani 1 1 d . . . . .
H38A H 0.263478 0.987885 0.109791 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.120823 0.970783 0.085718 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.181592 0.900405 0.008973 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.56549(17) 0.79194(16) -0.00123(14) 0.0238(4) Uani 1 1 d . . . . .
C40 C 0.4854(2) 0.7642(2) -0.10793(16) 0.0459(6) Uani 1 1 d . . . . .
H40A H 0.449139 0.690763 -0.137007 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.534587 0.777382 -0.146102 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.422032 0.807210 -0.107690 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.67095(19) 0.72922(18) -0.00495(16) 0.0305(5) Uani 1 1 d . . . . .
H41A H 0.723190 0.746188 0.061392 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.717000 0.747213 -0.043031 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.639093 0.654735 -0.035534 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.6209(2) 0.90999(18) 0.04689(19) 0.0404(6) Uani 1 1 d . . . . .
H42A H 0.556459 0.951772 0.049330 0.061 Uiso 1 1 calc GR . . . .
H42B H 0.667843 0.925667 0.008301 0.061 Uiso 1 1 calc GR . . . .
H42C H 0.673040 0.926416 0.113146 0.061 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Al1 Cl1 119.71(5) . . ?
O1 Al1 N1 89.55(6) . . ?
O1 Al1 N2 90.28(6) . . ?
O2 Al1 Cl1 118.15(5) . . ?
O2 Al1 O1 122.14(6) . . ?
O2 Al1 N1 90.91(6) . . ?
O2 Al1 N2 90.16(6) . . ?
N1 Al1 Cl1 89.35(5) . . ?
N1 Al1 N2 178.83(6) . . ?
N2 Al1 Cl1 89.72(5) . . ?
C15 O1 Al1 135.72(11) . . ?
C30 O2 Al1 135.77(11) . . ?
C11 O3 C8 112.42(14) . . ?
C5 O4 C2 112.16(13) . . ?
C1 N1 Al1 110.04(11) . . ?
C1 N1 C6 107.01(13) . . ?
C1 N1 C13 112.04(14) . . ?
C6 N1 Al1 114.37(11) . . ?
C6 N1 C13 108.91(14) . . ?
C13 N1 Al1 104.57(10) . . ?
C7 N2 Al1 111.19(10) . . ?
C7 N2 C12 107.01(14) . . ?
C7 N2 C28 111.38(13) . . ?
C12 N2 Al1 113.20(11) . . ?
C12 N2 C28 109.54(13) . . ?
C28 N2 Al1 104.59(10) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.24(15) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
O4 C2 C1 110.25(14) . . ?
O4 C2 H2 109.8 . . ?
O4 C2 C3 106.26(15) . . ?
C1 C2 H2 109.8 . . ?
C3 C2 C1 110.73(15) . . ?
C3 C2 H2 109.8 . . ?
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 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
O4 C5 C4 107.71(15) . . ?
O4 C5 H5 109.1 . . ?
O4 C5 C6 111.32(15) . . ?
C4 C5 H5 109.1 . . ?
C4 C5 C6 110.61(16) . . ?
C6 C5 H5 109.1 . . ?
N1 C6 C5 113.88(15) . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
N2 C7 C8 114.02(14) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
O3 C8 C7 110.23(14) . . ?
O3 C8 H8 109.8 . . ?
O3 C8 C9 106.15(15) . . ?
C7 C8 H8 109.8 . . ?
C9 C8 C7 110.87(15) . . ?
C9 C8 H8 109.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O3 C11 C10 107.53(16) . . ?
O3 C11 H11 109.1 . . ?
O3 C11 C12 111.04(15) . . ?
C10 C11 H11 109.1 . . ?
C10 C11 C12 110.80(16) . . ?
C12 C11 H11 109.1 . . ?
N2 C12 C11 114.28(14) . . ?
N2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 N1 113.37(14) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 119.64(16) . . ?
C19 C14 C13 119.05(16) . . ?
C19 C14 C15 121.31(17) . . ?
O1 C15 C14 119.83(16) . . ?
O1 C15 C16 121.49(16) . . ?
C14 C15 C16 118.68(16) . . ?
C15 C16 C20 122.23(16) . . ?
C17 C16 C15 117.47(16) . . ?
C17 C16 C20 120.30(16) . . ?
C16 C17 H17 117.7 . . ?
C16 C17 C18 124.51(17) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C24 120.16(17) . . ?
C19 C18 C17 116.26(16) . . ?
C19 C18 C24 123.57(16) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.54(17) . . ?
C18 C19 H19 119.2 . . ?
C16 C20 C21 109.72(15) . . ?
C16 C20 C22 109.29(15) . . ?
C22 C20 C21 112.36(15) . . ?
C23 C20 C16 112.18(15) . . ?
C23 C20 C21 105.98(16) . . ?
C23 C20 C22 107.30(16) . . ?
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 . . ?
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 . . ?
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 . . ?
C18 C24 C26 108.43(15) . . ?
C25 C24 C18 110.67(16) . . ?
C25 C24 C26 109.39(19) . . ?
C27 C24 C18 112.15(16) . . ?
C27 C24 C25 108.07(17) . . ?
C27 C24 C26 108.07(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 108.9 . . ?
N2 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 N2 113.36(14) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C30 C29 C28 120.29(16) . . ?
C34 C29 C28 118.77(16) . . ?
C34 C29 C30 120.91(16) . . ?
O2 C30 C29 119.56(15) . . ?
O2 C30 C31 121.37(15) . . ?
C29 C30 C31 119.06(16) . . ?
C30 C31 C35 122.04(15) . . ?
C32 C31 C30 117.30(16) . . ?
C32 C31 C35 120.64(16) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 C31 124.47(17) . . ?
C33 C32 H32 117.8 . . ?
C32 C33 C39 120.34(16) . . ?
C34 C33 C32 116.44(16) . . ?
C34 C33 C39 123.22(16) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.74(17) . . ?
C33 C34 H34 119.1 . . ?
C31 C35 C36 109.41(15) . . ?
C31 C35 C37 109.12(15) . . ?
C36 C35 C37 111.83(15) . . ?
C38 C35 C31 112.84(15) . . ?
C38 C35 C36 106.90(16) . . ?
C38 C35 C37 106.75(15) . . ?
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 . . ?
C33 C39 C42 109.91(16) . . ?
C40 C39 C33 109.16(16) . . ?
C40 C39 C42 109.87(19) . . ?
C41 C39 C33 112.34(15) . . ?
C41 C39 C40 108.07(17) . . ?
C41 C39 C42 107.45(17) . . ?
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 . . ?
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
Cl1 Al1 2.1986(7) . ?
Al1 O1 1.7673(13) . ?
Al1 O2 1.7666(13) . ?
Al1 N1 2.1303(15) . ?
Al1 N2 2.1319(15) . ?
O1 C15 1.362(2) . ?
O2 C30 1.361(2) . ?
O3 C8 1.432(2) . ?
O3 C11 1.429(2) . ?
O4 C2 1.434(2) . ?
O4 C5 1.429(2) . ?
N1 C1 1.494(2) . ?
N1 C6 1.499(2) . ?
N1 C13 1.502(2) . ?
N2 C7 1.495(2) . ?
N2 C12 1.500(2) . ?
N2 C28 1.502(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.519(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.513(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.524(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.511(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.523(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(2) . ?
C14 C15 1.400(2) . ?
C14 C19 1.393(2) . ?
C15 C16 1.418(3) . ?
C16 C17 1.393(2) . ?
C16 C20 1.536(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.403(3) . ?
C18 C19 1.383(3) . ?
C18 C24 1.534(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.539(3) . ?
C20 C22 1.539(3) . ?
C20 C23 1.534(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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 1.530(3) . ?
C24 C26 1.538(3) . ?
C24 C27 1.530(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(2) . ?
C29 C30 1.402(2) . ?
C29 C34 1.394(2) . ?
C30 C31 1.419(2) . ?
C31 C32 1.399(2) . ?
C31 C35 1.540(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(3) . ?
C33 C34 1.385(3) . ?
C33 C39 1.534(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.540(3) . ?
C35 C37 1.545(3) . ?
C35 C38 1.534(3) . ?
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 1.529(3) . ?
C39 C41 1.524(3) . ?
C39 C42 1.534(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
