#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:32:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707304.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_7707304
loop_
_publ_author_name
'Kong, Richard Y.'
'Crimmin, Mark R.'
_publ_section_title
;
 1st row transition metal aluminylene complexes: preparation,
 properties and bonding analysis.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7810
_journal_page_last               7817
_journal_paper_doi               10.1039/d1dt01415c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C50 H66 Al Cu N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C64 H82 Al Cu N4 O4'
_chemical_formula_weight         1061.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1641(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1523(2)
_cell_length_b                   27.1205(6)
_cell_length_c                   17.9897(4)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      73.4840
_cell_measurement_theta_min      4.0020
_cell_volume                     5882.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  94.00   1.00   38.92    --   41.86-125.00 -90.00   88
  2  ω     29.00 114.00   1.00   38.92    --   41.86  38.00  60.00   85
  3  ω     38.00 127.00   1.00  155.10    --  106.38 -61.00 -90.00   89
  4  ω     80.00 171.00   1.00  155.10    --  106.38  77.00  30.00   91
  5  ω     36.00  88.00   1.00  155.10    --  106.38 -45.00  90.00   52
  6  ω     92.00 126.00   1.00  155.10    --  106.38 -45.00  90.00   34
  7  ω     49.00 138.00   1.00  155.10    --  106.38 -77.00 120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0332498000
_diffrn_orient_matrix_UB_12      0.0503208000
_diffrn_orient_matrix_UB_13      -0.0357393000
_diffrn_orient_matrix_UB_21      0.0795097000
_diffrn_orient_matrix_UB_22      -0.0086075000
_diffrn_orient_matrix_UB_23      -0.0591187000
_diffrn_orient_matrix_UB_31      -0.0942801000
_diffrn_orient_matrix_UB_32      -0.0249251000
_diffrn_orient_matrix_UB_33      -0.0517476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18212
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         4.012
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10285
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0573
_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)+(0.0280P)²+4.9460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6665
_reflns_number_total             10285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01415c3.cif
_cod_data_source_block           3h
_cod_depositor_comments
'Adding full bibliography for 7707298--7707305.cif.'
_cod_database_code               7707304
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C64 H82 Al Cu N4 O4'
_chemical_oxdiff_usercomment     RK054
_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 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C58 \\sim C63 \\sim C59 \\sim C64 \\sim C60 \\sim C61: within 1.5A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(C159)=Sof(H159)=Sof(C158)=Sof(C163)=Sof(H163)=Sof(C162)=Sof(H162)=
 Sof(C161)=Sof(H161)=Sof(C160)=Sof(H160)=Sof(C164)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=1-FVAR(1)
 Sof(C58)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C60)=
 Sof(H60)=Sof(C59)=Sof(H59)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C48(H48), C36(H36), C33(H33), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C3(H3), C10(H10), C31(H31), C43(H43), C42(H42), C52(H52), C29(H29),
 C16(H16), C30(H30), C41(H41), C9(H9), C8(H8), C17(H17), C55(H55), C18(H18),
 C53(H53), C54(H54), C56(H56), C63(H63), C62(H62), C61(H61), C60(H60), C59(H59),
  C159(H159), C163(H163), C162(H162), C161(H161), C160(H160)
4.c Fitted hexagon refined as free rotating group:
 C58(C63,C62,C61,C60,C59), C159(C158,C163,C162,C161,C160)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C50(H50A,H50B,H50C), C49(H49A,
 H49B,H49C), C38(H38A,H38B,H38C), C13(H13A,H13B,H13C), C34(H34A,H34B,H34C),
 C47(H47A,H47B,H47C), C21(H21A,H21B,H21C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C),
 C164(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.717
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'
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
Cu1 Cu 0.53928(4) 0.64140(2) 0.82197(3) 0.02454(12) Uani 1 1 d . . . . .
Al1 Al 0.72718(7) 0.64089(4) 0.83348(5) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.4240(2) 0.60219(10) 0.76016(15) 0.0250(6) Uani 1 1 d . . . . .
N3 N 0.8283(2) 0.59652(10) 0.89047(15) 0.0224(6) Uani 1 1 d . . . . .
N4 N 0.8409(2) 0.66937(10) 0.78245(15) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.26361(18) 0.64255(10) 0.64962(14) 0.0362(6) Uani 1 1 d . . . . .
N1 N 0.4375(2) 0.66837(11) 0.89084(15) 0.0260(6) Uani 1 1 d . . . . .
O1 O 0.4716(2) 0.75080(10) 0.81800(15) 0.0429(7) Uani 1 1 d . . . . .
C25 C 0.9370(2) 0.64708(13) 0.77341(18) 0.0257(7) Uani 1 1 d . . . . .
C4 C 0.3327(3) 0.58845(12) 0.7889(2) 0.0266(7) Uani 1 1 d . . . . .
O2 O 0.4827(2) 0.66949(11) 1.05341(15) 0.0444(7) Uani 1 1 d . . . . .
C39 C 0.8215(3) 0.71762(12) 0.7484(2) 0.0258(7) Uani 1 1 d . . . . .
C23 C 0.9269(3) 0.58258(12) 0.8713(2) 0.0269(7) Uani 1 1 d . . . . .
C24 C 0.9725(3) 0.60436(12) 0.81203(19) 0.0264(7) Uani 1 1 d . . . . .
H24 H 1.033562 0.588545 0.796478 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3393(3) 0.64879(13) 0.89643(19) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.2985(3) 0.60767(13) 0.8540(2) 0.0284(8) Uani 1 1 d . . . . .
H3 H 0.240465 0.590955 0.871965 0.034 Uiso 1 1 calc R . . . .
C26 C 1.0126(3) 0.66871(15) 0.7211(2) 0.0384(9) Uani 1 1 d . . . . .
H26A H 0.978210 0.665700 0.670314 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.081861 0.651259 0.726938 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.025655 0.702893 0.732953 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.7997(3) 0.57792(13) 0.9617(2) 0.0282(8) Uani 1 1 d . . . . .
C5 C 0.2570(3) 0.54958(14) 0.7490(2) 0.0348(9) Uani 1 1 d . . . . .
H5A H 0.210872 0.564484 0.707837 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.211229 0.535632 0.783378 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.301091 0.524066 0.730431 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.4264(3) 0.59192(13) 0.6829(2) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.4753(3) 0.71016(14) 0.9328(2) 0.0290(8) Uani 1 1 d . . . . .
C44 C 0.7721(3) 0.72174(13) 0.6737(2) 0.0296(8) Uani 1 1 d . . . . .
O4 O 0.5863(2) 0.54374(12) 0.71111(16) 0.0534(8) Uani 1 1 d . . . . .
C48 C 0.7220(3) 0.67802(14) 0.6285(2) 0.0366(9) Uani 1 1 d . . . . .
H48 H 0.738909 0.647995 0.657990 0.044 Uiso 1 1 calc R . . . .
C40 C 0.8541(3) 0.75938(13) 0.7908(2) 0.0305(8) Uani 1 1 d . . . . .
C32 C 0.7307(3) 0.53641(13) 0.9629(2) 0.0340(9) Uani 1 1 d . . . . .
C22 C 0.9939(3) 0.54284(14) 0.9146(2) 0.0378(9) Uani 1 1 d . . . . .
H22A H 1.024616 0.555469 0.962595 0.057 Uiso 1 1 calc GR . . . .
H22B H 1.052902 0.532531 0.887269 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.946894 0.515194 0.921496 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.8402(3) 0.60326(15) 1.0278(2) 0.0335(8) Uani 1 1 d . . . . .
C11 C 0.5012(3) 0.71001(14) 1.0112(2) 0.0343(8) Uani 1 1 d . . . . .
C10 C 0.5445(3) 0.75209(16) 1.0484(2) 0.0437(10) Uani 1 1 d . . . . .
H10 H 0.559680 0.751778 1.100368 0.052 Uiso 1 1 calc R . . . .
C31 C 0.7078(3) 0.51947(15) 1.0329(2) 0.0414(10) Uani 1 1 d . . . . .
H31 H 0.664410 0.491406 1.035397 0.050 Uiso 1 1 calc R . . . .
C7 C 0.4982(3) 0.75331(14) 0.8944(2) 0.0345(8) Uani 1 1 d . . . . .
C43 C 0.7645(3) 0.76831(14) 0.6415(2) 0.0361(9) Uani 1 1 d . . . . .
H43 H 0.733702 0.771590 0.591718 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8011(3) 0.80959(14) 0.6810(2) 0.0398(9) Uani 1 1 d . . . . .
H42 H 0.797038 0.840312 0.657863 0.048 Uiso 1 1 calc R . . . .
C20 C 0.2995(3) 0.69005(14) 0.6769(3) 0.0448(10) Uani 1 1 d . . . . .
H20A H 0.335968 0.706721 0.639731 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.350259 0.686377 0.721939 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.236542 0.708989 0.687403 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.3474(3) 0.61306(14) 0.6284(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.2642(3) 0.67037(16) 0.9494(2) 0.0410(10) Uani 1 1 d . . . . .
H1A H 0.290422 0.660684 0.999825 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.190023 0.658408 0.936104 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.264660 0.705687 0.945760 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.6809(3) 0.50988(14) 0.8925(2) 0.0396(9) Uani 1 1 d . . . . .
H36 H 0.701548 0.528084 0.849266 0.047 Uiso 1 1 calc R . . . .
C19 C 0.5089(3) 0.56302(15) 0.6568(2) 0.0382(9) Uani 1 1 d . . . . .
C33 C 0.9093(3) 0.64965(15) 1.0279(2) 0.0386(9) Uani 1 1 d . . . . .
H33 H 0.923843 0.655800 0.976368 0.046 Uiso 1 1 calc R . . . .
C52 C 0.9793(4) 0.4849(2) 0.7048(3) 0.0630(14) Uani 1 1 d . . . . .
H52 H 1.029490 0.507067 0.729659 0.076 Uiso 1 1 calc R . . . .
C29 C 0.8129(3) 0.58488(17) 1.0957(2) 0.0445(10) Uani 1 1 d . . . . .
H29 H 0.839036 0.600946 1.140083 0.053 Uiso 1 1 calc R . . . .
C16 C 0.3474(3) 0.60425(15) 0.5527(2) 0.0420(10) Uani 1 1 d . . . . .
H16 H 0.293134 0.618178 0.517991 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7482(3) 0.54354(17) 1.0982(2) 0.0477(11) Uani 1 1 d . . . . .
H30 H 0.731500 0.531745 1.144057 0.057 Uiso 1 1 calc R . . . .
C41 C 0.8442(3) 0.80521(14) 0.7560(2) 0.0381(9) Uani 1 1 d . . . . .
H41 H 0.866829 0.833347 0.783271 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5647(3) 0.79360(16) 1.0101(3) 0.0482(11) Uani 1 1 d . . . . .
H9 H 0.594336 0.821231 1.035933 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5413(3) 0.79500(15) 0.9319(3) 0.0443(10) Uani 1 1 d . . . . .
H8 H 0.554528 0.823444 0.905508 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5220(4) 0.78545(17) 0.7742(3) 0.0529(11) Uani 1 1 d . . . . .
H12A H 0.506871 0.776632 0.722216 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.600731 0.785545 0.788909 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.492717 0.817697 0.781615 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.4283(4) 0.57467(17) 0.5293(2) 0.0495(11) Uani 1 1 d . . . . .
H17 H 0.428343 0.568424 0.478495 0.059 Uiso 1 1 calc R . . . .
C55 C 0.8335(4) 0.41934(18) 0.6334(3) 0.0598(13) Uani 1 1 d . . . . .
H55 H 0.783575 0.396916 0.608918 0.072 Uiso 1 1 calc R . . . .
C18 C 0.5096(4) 0.55414(16) 0.5807(2) 0.0492(11) Uani 1 1 d . . . . .
H18 H 0.564463 0.534450 0.564408 0.059 Uiso 1 1 calc R . . . .
C45 C 0.8999(3) 0.75626(14) 0.8738(2) 0.0390(9) Uani 1 1 d . . . . .
H45 H 0.870892 0.725818 0.893386 0.047 Uiso 1 1 calc R . . . .
C50 C 0.5959(3) 0.68398(17) 0.6145(2) 0.0491(11) Uani 1 1 d . . . . .
H50A H 0.566286 0.684093 0.661593 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.564308 0.657076 0.584399 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.577852 0.714523 0.588884 0.074 Uiso 1 1 calc GR . . . .
C49 C 0.7678(4) 0.67192(19) 0.5529(3) 0.0585(13) Uani 1 1 d . . . . .
H49A H 0.751441 0.700966 0.523023 0.088 Uiso 1 1 calc GR . . . .
H49B H 0.733736 0.643812 0.526928 0.088 Uiso 1 1 calc GR . . . .
H49C H 0.846595 0.667177 0.561562 0.088 Uiso 1 1 calc GR . . . .
C38 C 0.5540(3) 0.50923(16) 0.8870(3) 0.0466(10) Uani 1 1 d . . . . .
H38A H 0.531678 0.489584 0.926931 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.523651 0.495410 0.839722 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.527071 0.542298 0.890922 0.070 Uiso 1 1 calc GR . . . .
C51 C 0.9393(4) 0.49342(18) 0.6304(3) 0.0575(13) Uani 1 1 d . . . . .
C13 C 0.5358(4) 0.62572(16) 1.0378(3) 0.0543(12) Uani 1 1 d . . . . .
H13A H 0.490788 0.608131 0.998865 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.546960 0.605730 1.082104 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.606300 0.633228 1.021578 0.081 Uiso 1 1 calc GR . . . .
C53 C 0.9470(4) 0.4448(2) 0.7428(3) 0.0657(14) Uani 1 1 d . . . . .
H53 H 0.975618 0.440128 0.792686 0.079 Uiso 1 1 calc R . . . .
C54 C 0.8730(4) 0.41149(18) 0.7080(3) 0.0615(13) Uani 1 1 d . . . . .
H54 H 0.850042 0.384404 0.733810 0.074 Uiso 1 1 calc R . . . .
C34 C 1.0211(4) 0.6450(2) 1.0769(3) 0.0624(13) Uani 1 1 d . . . . .
H34A H 1.009027 0.638747 1.127772 0.094 Uiso 1 1 calc GR . . . .
H34B H 1.062140 0.675053 1.074531 0.094 Uiso 1 1 calc GR . . . .
H34C H 1.062276 0.618168 1.059062 0.094 Uiso 1 1 calc GR . . . .
C47 C 0.8622(4) 0.79852(19) 0.9198(3) 0.0618(13) Uani 1 1 d . . . . .
H47A H 0.897521 0.828460 0.907007 0.093 Uiso 1 1 calc GR . . . .
H47B H 0.882035 0.791702 0.972150 0.093 Uiso 1 1 calc GR . . . .
H47C H 0.783184 0.802130 0.909443 0.093 Uiso 1 1 calc GR . . . .
C56 C 0.8658(4) 0.45923(18) 0.5946(3) 0.0554(12) Uani 1 1 d . . . . .
H56 H 0.838464 0.463390 0.544385 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6786(5) 0.5197(3) 0.6858(3) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.654391 0.489813 0.660241 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.732470 0.512079 0.727880 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.711409 0.541039 0.652021 0.139 Uiso 1 1 calc GR . . . .
C37 C 0.7248(4) 0.45735(17) 0.8887(3) 0.0653(15) Uani 1 1 d . . . . .
H37A H 0.804024 0.458138 0.889932 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.692333 0.442021 0.843112 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.705812 0.438830 0.930787 0.098 Uiso 1 1 calc GR . . . .
C35 C 0.8447(4) 0.69368(17) 1.0530(3) 0.0622(13) Uani 1 1 d . . . . .
H35A H 0.777213 0.697640 1.019645 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.888897 0.722967 1.052136 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.827466 0.688095 1.102950 0.093 Uiso 1 1 calc GR . . . .
C46 C 1.0240(4) 0.7526(3) 0.8854(3) 0.088(2) Uani 1 1 d . . . . .
H46A H 1.046847 0.723802 0.860209 0.133 Uiso 1 1 calc GR . . . .
H46B H 1.049260 0.750095 0.938001 0.133 Uiso 1 1 calc GR . . . .
H46C H 1.055448 0.781403 0.865386 0.133 Uiso 1 1 calc GR . . . .
C57 C 0.9723(5) 0.5391(2) 0.5910(4) 0.0893(19) Uani 1 1 d . . . . .
H57A H 0.945480 0.567731 0.614391 0.134 Uiso 1 1 calc GR . . . .
H57B H 0.940867 0.538023 0.539313 0.134 Uiso 1 1 calc GR . . . .
H57C H 1.051702 0.540652 0.594035 0.134 Uiso 1 1 calc GR . . . .
C58 C 0.2053(5) 0.9148(2) 0.8529(3) 0.069(2) Uani 0.711(10) 1 d . U P A 1
C63 C 0.1096(4) 0.92363(19) 0.8038(4) 0.071(3) Uani 0.711(10) 1 d G U P A 1
H63 H 0.068086 0.951954 0.808876 0.086 Uiso 0.711(10) 1 calc R . P A 1
C62 C 0.0761(4) 0.8901(3) 0.7470(3) 0.076(3) Uani 0.711(10) 1 d G U P A 1
H62 H 0.012153 0.895985 0.714128 0.092 Uiso 0.711(10) 1 calc R . P A 1
C61 C 0.1382(5) 0.8478(2) 0.7394(3) 0.092(3) Uani 0.711(10) 1 d G U P A 1
H61 H 0.115809 0.825338 0.701383 0.110 Uiso 0.711(10) 1 calc R . P A 1
C60 C 0.2338(5) 0.8390(2) 0.7885(4) 0.089(3) Uani 0.711(10) 1 d G U P A 1
H60 H 0.275400 0.810659 0.783386 0.107 Uiso 0.711(10) 1 calc R . P A 1
C59 C 0.2674(4) 0.8725(3) 0.8453(4) 0.085(11) Uani 0.711(10) 1 d G U P A 1
H59 H 0.331335 0.866627 0.878135 0.102 Uiso 0.711(10) 1 calc R . P A 1
C64 C 0.2427(9) 0.9525(4) 0.9122(5) 0.099(4) Uani 0.711(10) 1 d . U P A 1
H64A H 0.200955 0.982297 0.902226 0.149 Uiso 0.711(10) 1 calc GR . P A 1
H64B H 0.320162 0.959224 0.911680 0.149 Uiso 0.711(10) 1 calc GR . P A 1
H64C H 0.230920 0.939866 0.960418 0.149 Uiso 0.711(10) 1 calc GR . P A 1
C159 C 0.2666(13) 0.8710(7) 0.8416(13) 0.09(3) Uiso 0.289(10) 1 d . . P A 2
H159 H 0.329024 0.850919 0.848761 0.105 Uiso 0.289(10) 1 calc R . P A 2
C158 C 0.1785(16) 0.8587(6) 0.7879(11) 0.083(7) Uiso 0.289(10) 1 d G . P A 2
C163 C 0.0852(14) 0.8888(8) 0.7771(10) 0.094(10) Uiso 0.289(10) 1 d G . P A 2
H163 H 0.026295 0.880512 0.741192 0.113 Uiso 0.289(10) 1 calc R . P A 2
C162 C 0.0800(15) 0.9311(7) 0.8200(13) 0.112(12) Uiso 0.289(10) 1 d G . P A 2
H162 H 0.017623 0.951231 0.812788 0.134 Uiso 0.289(10) 1 calc R . P A 2
C161 C 0.1681(19) 0.9434(6) 0.8737(12) 0.116(10) Uiso 0.289(10) 1 d G . P A 2
H161 H 0.164651 0.971795 0.902371 0.139 Uiso 0.289(10) 1 calc R . P A 2
C160 C 0.2614(16) 0.9134(8) 0.8844(12) 0.147(15) Uiso 0.289(10) 1 d G . P A 2
H160 H 0.320352 0.921640 0.920358 0.176 Uiso 0.289(10) 1 calc R . P A 2
C164 C 0.181(3) 0.8133(11) 0.7429(17) 0.122(11) Uiso 0.289(10) 1 d . . P A 2
H16A H 0.225055 0.818847 0.702828 0.183 Uiso 0.289(10) 1 calc GR . P A 2
H16B H 0.107129 0.804466 0.722502 0.183 Uiso 0.289(10) 1 calc GR . P A 2
H16C H 0.213442 0.787033 0.774188 0.183 Uiso 0.289(10) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.14330060.v1 2021
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 11 0.0907
1 -5 -11 0.0128
0 17 -4 0.0068
0 -17 3 0.0322
7 0 -5 0.3372
-4 -14 5 0.1056
-1 4 11 0.0407
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
N2 Cu1 Al1 132.86(8) . . ?
N2 Cu1 N1 95.47(11) . . ?
N1 Cu1 Al1 129.85(8) . . ?
N3 Al1 Cu1 128.47(9) . . ?
N4 Al1 Cu1 137.12(9) . . ?
N4 Al1 N3 93.25(12) . . ?
C4 N2 Cu1 119.7(2) . . ?
C4 N2 C14 116.4(3) . . ?
C14 N2 Cu1 123.6(2) . . ?
C23 N3 Al1 124.9(2) . . ?
C23 N3 C27 116.5(3) . . ?
C27 N3 Al1 118.6(2) . . ?
C25 N4 Al1 124.5(2) . . ?
C25 N4 C39 116.9(3) . . ?
C39 N4 Al1 118.5(2) . . ?
C15 O3 C20 114.3(3) . . ?
C2 N1 Cu1 122.4(2) . . ?
C2 N1 C6 121.4(3) . . ?
C6 N1 Cu1 116.3(2) . . ?
C7 O1 C12 117.5(3) . . ?
N4 C25 C24 122.3(3) . . ?
N4 C25 C26 120.3(3) . . ?
C24 C25 C26 117.3(3) . . ?
N2 C4 C3 124.9(3) . . ?
N2 C4 C5 119.6(3) . . ?
C3 C4 C5 115.6(3) . . ?
C11 O2 C13 117.2(3) . . ?
C44 C39 N4 120.2(3) . . ?
C40 C39 N4 118.8(3) . . ?
C40 C39 C44 121.1(3) . . ?
N3 C23 C24 122.0(3) . . ?
N3 C23 C22 120.7(3) . . ?
C24 C23 C22 117.3(3) . . ?
C25 C24 C23 127.4(3) . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 C1 120.8(3) . . ?
C3 C2 C1 116.6(3) . . ?
C4 C3 C2 129.2(3) . . ?
C32 C27 N3 119.9(3) . . ?
C32 C27 C28 121.6(3) . . ?
C28 C27 N3 118.5(3) . . ?
C15 C14 N2 120.4(3) . . ?
C19 C14 N2 122.7(3) . . ?
C19 C14 C15 116.8(3) . . ?
N1 C6 C11 123.6(3) . . ?
C7 C6 N1 118.7(3) . . ?
C7 C6 C11 117.5(3) . . ?
C39 C44 C48 122.9(3) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 119.0(3) . . ?
C19 O4 C21 116.4(3) . . ?
C44 C48 C50 109.3(3) . . ?
C44 C48 C49 113.0(3) . . ?
C50 C48 C49 109.3(3) . . ?
C39 C40 C45 122.2(3) . . ?
C41 C40 C39 118.5(3) . . ?
C41 C40 C45 119.3(3) . . ?
C27 C32 C36 123.0(3) . . ?
C31 C32 C27 117.5(4) . . ?
C31 C32 C36 119.5(3) . . ?
C27 C28 C33 122.8(3) . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 C33 119.2(4) . . ?
O2 C11 C6 121.7(3) . . ?
O2 C11 C10 118.0(4) . . ?
C10 C11 C6 120.2(4) . . ?
C9 C10 C11 121.1(4) . . ?
C30 C31 C32 121.4(4) . . ?
O1 C7 C6 114.5(3) . . ?
O1 C7 C8 123.7(4) . . ?
C8 C7 C6 121.9(4) . . ?
C42 C43 C44 121.7(4) . . ?
C43 C42 C41 119.5(4) . . ?
O3 C15 C14 120.4(3) . . ?
C16 C15 O3 117.4(3) . . ?
C16 C15 C14 122.2(4) . . ?
C32 C36 C38 110.7(3) . . ?
C32 C36 C37 112.0(4) . . ?
C37 C36 C38 109.9(3) . . ?
O4 C19 C14 115.5(3) . . ?
O4 C19 C18 123.2(4) . . ?
C18 C19 C14 121.3(4) . . ?
C28 C33 C34 112.6(4) . . ?
C28 C33 C35 110.2(3) . . ?
C35 C33 C34 110.3(4) . . ?
C53 C52 C51 121.8(5) . . ?
C30 C29 C28 121.3(4) . . ?
C17 C16 C15 119.3(4) . . ?
C29 C30 C31 120.2(4) . . ?
C42 C41 C40 120.9(4) . . ?
C10 C9 C8 120.3(4) . . ?
C7 C8 C9 118.9(4) . . ?
C16 C17 C18 120.6(4) . . ?
C56 C55 C54 121.9(5) . . ?
C17 C18 C19 119.8(4) . . ?
C47 C45 C40 113.1(3) . . ?
C46 C45 C40 112.1(4) . . ?
C46 C45 C47 110.0(4) . . ?
C52 C51 C56 117.7(5) . . ?
C52 C51 C57 120.7(5) . . ?
C56 C51 C57 121.6(5) . . ?
C52 C53 C54 120.7(5) . . ?
C53 C54 C55 118.0(5) . . ?
C55 C56 C51 120.0(5) . . ?
C63 C58 C59 120.0 . . ?
C63 C58 C64 119.3(6) . . ?
C59 C58 C64 120.7(6) . . ?
C58 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C158 C159 C160 120.0 . . ?
C159 C158 C164 120.9(18) . . ?
C163 C158 C159 120.0 . . ?
C163 C158 C164 119.1(18) . . ?
C158 C163 C162 120.0 . . ?
C161 C162 C163 120.0 . . ?
C160 C161 C162 120.0 . . ?
C161 C160 C159 120.0 . . ?
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
Cu1 Al1 2.2670(9) . ?
Cu1 N2 1.985(3) . ?
Cu1 N1 1.995(3) . ?
Al1 N3 1.922(3) . ?
Al1 N4 1.915(3) . ?
N2 C4 1.335(4) . ?
N2 C14 1.422(4) . ?
N3 C23 1.343(4) . ?
N3 C27 1.459(4) . ?
N4 C25 1.343(4) . ?
N4 C39 1.451(4) . ?
O3 C20 1.427(5) . ?
O3 C15 1.385(5) . ?
N1 C2 1.321(4) . ?
N1 C6 1.406(5) . ?
O1 C7 1.374(5) . ?
O1 C12 1.414(5) . ?
C25 C24 1.391(5) . ?
C25 C26 1.512(4) . ?
C4 C3 1.391(5) . ?
C4 C5 1.520(5) . ?
O2 C11 1.370(5) . ?
O2 C13 1.396(5) . ?
C39 C44 1.406(5) . ?
C39 C40 1.395(5) . ?
C23 C24 1.393(5) . ?
C23 C22 1.507(5) . ?
C2 C3 1.407(5) . ?
C2 C1 1.517(5) . ?
C27 C32 1.406(5) . ?
C27 C28 1.408(5) . ?
C14 C15 1.405(5) . ?
C14 C19 1.399(5) . ?
C6 C11 1.407(5) . ?
C6 C7 1.404(5) . ?
C44 C48 1.522(5) . ?
C44 C43 1.388(5) . ?
O4 C19 1.372(5) . ?
O4 C21 1.421(5) . ?
C48 C50 1.531(5) . ?
C48 C49 1.541(6) . ?
C40 C41 1.390(5) . ?
C40 C45 1.530(5) . ?
C32 C31 1.400(5) . ?
C32 C36 1.516(6) . ?
C28 C33 1.512(5) . ?
C28 C29 1.397(5) . ?
C11 C10 1.392(6) . ?
C10 C9 1.358(6) . ?
C31 C30 1.380(6) . ?
C7 C8 1.385(5) . ?
C43 C42 1.371(6) . ?
C42 C41 1.390(6) . ?
C15 C16 1.383(5) . ?
C36 C38 1.534(5) . ?
C36 C37 1.526(6) . ?
C19 C18 1.391(6) . ?
C33 C34 1.530(5) . ?
C33 C35 1.527(6) . ?
C52 C51 1.386(7) . ?
C52 C53 1.367(7) . ?
C29 C30 1.373(6) . ?
C16 C17 1.375(6) . ?
C9 C8 1.401(6) . ?
C17 C18 1.383(6) . ?
C55 C54 1.385(7) . ?
C55 C56 1.371(7) . ?
C45 C47 1.518(6) . ?
C45 C46 1.501(6) . ?
C51 C56 1.389(6) . ?
C51 C57 1.507(7) . ?
C53 C54 1.370(7) . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C58 C64 1.505(10) . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C159 C158 1.3900 . ?
C159 C160 1.3900 . ?
C158 C163 1.3900 . ?
C158 C164 1.48(3) . ?
C163 C162 1.3900 . ?
C162 C161 1.3900 . ?
C161 C160 1.3900 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0018 3.9769 11.0002 -0.1930 -0.6847 -0.6682
1.0013 -4.9782 -11.0007 0.1094 0.7728 0.5989
0.0120 17.0063 -3.9807 0.9976 0.0899 -0.2190
-0.0116 -17.0042 2.9811 -0.9618 -0.0308 0.2707
7.0031 0.0006 -4.9938 -0.0544 0.8520 -0.4018
-4.0112 -14.0031 4.9810 -0.7493 -0.4929 0.4694
-1.0020 3.9783 10.9996 -0.1596 -0.7642 -0.5739
