#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:19:50 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134983.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_4134983
loop_
_publ_author_name
'Asada, Takahiro'
'Hoshimoto, Yoichi'
'Ogoshi, Sensuke'
_publ_section_title
;
 Rotation-Triggered Transmetalation on a Heterobimetallic Cu/Al
 N-Phosphine-Oxide-Substituted Imidazolylidene Complex.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9772
_journal_page_last               9784
_journal_paper_doi               10.1021/jacs.0c03252
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C33 H34 Al Br Cu F10 N2 O2 P'
_chemical_formula_sum            'C33 H34 Al Br Cu F10 N2 O2 P'
_chemical_formula_weight         882.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                106.815(2)
_cell_angle_beta                 91.023(2)
_cell_angle_gamma                96.979(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6259(2)
_cell_length_b                   12.1938(3)
_cell_length_c                   16.5765(4)
_cell_measurement_reflns_used    13548
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      3.7750
_cell_volume                     1845.82(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00   3.00   0.50    0.43    --  -42.80  83.00  22.00   50
  2  ω     11.00 105.00   0.50    0.43    --   42.80  83.00  22.00  188
  3  ω     74.00  99.00   0.50    1.72    --   76.50  83.00  22.00   50
  4  ω     72.00 115.00   0.50    0.43    --   42.80 125.00  60.00   86
  5  ω     32.00  71.00   0.50    1.72    --   76.50 -83.00 -98.00   78
  6  ω     -2.00  23.00   0.50    0.43    --   42.80 -83.00 -98.00   50
  7  ω    -64.00  29.00   0.50    0.43    --  -42.80  57.00-180.00  186
  8  ω    -87.00 -61.00   0.50    1.72    -- -106.00  37.00-120.00   52
  9  ω   -128.00 -92.00   0.50    1.72    -- -106.00 -19.00 -60.00   72
 10  ω   -128.00 -89.00   0.50    1.72    -- -106.00  37.00-120.00   78
 11  ω   -117.00 -92.00   0.50    1.72    -- -106.00 125.00 -90.00   50
 12  ω   -112.00 -43.00   0.50    1.72    -- -106.00 125.00-150.00  138
 13  ω   -136.00 -44.00   0.50    1.72    -- -106.00  83.00  22.00  184
 14  ω    -96.00 -68.00   0.50    1.72    -- -106.00 125.00  60.00   56
 15  ω   -110.00 -46.00   0.50    1.72    -- -106.00 125.00  30.00  128
 16  ω    -95.00 -17.00   0.50    0.43    --  -42.80 125.00  30.00  156
 17  ω    -95.00 -10.00   0.50    0.43    --  -42.80 125.00 150.00  170
 18  ω   -116.00 -33.00   0.50    1.72    -- -106.00 125.00 120.00  166
 19  ω   -116.00 -90.00   0.50    1.72    -- -106.00 125.00  90.00   52
 20  ω   -128.00 -35.00   0.50    1.72    -- -106.00  57.00  30.00  186
 21  ω   -108.00 -83.00   0.50    1.72    -- -106.00 -57.00-150.00   50
 22  ω   -100.00 -75.00   0.50    1.72    -- -106.00 -83.00 -98.00   50
 23  ω   -109.00 -21.00   0.50    0.43    --  -42.80 -83.00 -98.00  176
 24  ω   -132.00 -85.00   0.50    1.72    -- -106.00 -37.00 120.00   94
 25  ω   -170.00 -76.00   0.50    1.72    -- -106.00-125.00  60.00  188
 26  ω   -166.00-113.00   0.50    1.72    -- -106.00 -83.00 -98.00  106
 27  ω   -165.00 -78.00   0.50    1.72    -- -106.00 -77.00-120.00  174
 28  ω   -176.00-125.00   0.50    1.72    -- -106.00 -57.00-150.00  102
 29  ω   -177.00-127.00   0.50    1.72    -- -106.00 -57.00 -60.00  100
 30  ω   -175.00-102.00   0.50    1.72    -- -106.00 -77.00 -30.00  146
 31  ω   -176.00-100.00   0.50    1.72    -- -106.00 -77.00 120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0745180000
_diffrn_orient_matrix_UB_12      0.1079962000
_diffrn_orient_matrix_UB_13      0.0668021000
_diffrn_orient_matrix_UB_21      0.1300072000
_diffrn_orient_matrix_UB_22      -0.0039920000
_diffrn_orient_matrix_UB_23      -0.0531247000
_diffrn_orient_matrix_UB_31      -0.0602003000
_diffrn_orient_matrix_UB_32      0.0777871000
_diffrn_orient_matrix_UB_33      -0.0465897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19421
_diffrn_reflns_theta_full        68.2451
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5869
_exptl_crystal_description       plate
_exptl_crystal_F_000             886.7408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.3523
_refine_diff_density_min         -0.4307
_refine_diff_density_rms         0.0579
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             11.5698
_refine_ls_goodness_of_fit_ref   1.0569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0569
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+1.5709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6344
_reflns_number_total             6731
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c03252_si_002.cif
_cod_data_source_block           9c
_cod_depositor_comments
'Adding full bibliography for 4134972--4134984.cif.'
_cod_database_code               4134983
_chemical_oxdiff_formula         'C66 H70 Al2 Br2 Cu2 F18 N4 O6 P2 '
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Restrained distances
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C8(H8), C11(H11), C7(H7), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C22(H22a,H22b,
 H22c), C49(H49a,H49b,H49c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C50(H50a,
 H50b,H50c), C51(H51a,H51b,H51c)
;
_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 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.769
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Br1 Br 0.66627(2) 0.106955(19) 0.542295(14) 0.03378(7) Uani 1.000000 .
Cu2 Cu 0.44137(3) 0.09334(3) 0.476050(18) 0.02744(8) Uani 1.000000 .
P14 P 0.43118(5) 0.24027(4) 0.30188(3) 0.02075(10) Uani 1.000000 .
Al24 Al 0.26411(6) 0.34879(5) 0.17380(3) 0.02161(12) Uani 1.000000 .
F35 F 0.49521(13) 0.56832(10) 0.19632(7) 0.0357(3) Uani 1.000000 .
F33 F 0.72095(13) 0.60154(11) 0.11247(8) 0.0372(3) Uani 1.000000 .
F46 F 0.04960(13) 0.16175(12) 0.22350(8) 0.0395(3) Uani 1.000000 .
F32 F 0.37574(14) 0.19638(10) 0.00297(8) 0.0401(3) Uani 1.000000 .
O23 O 0.34973(13) 0.27726(11) 0.23809(8) 0.0242(3) Uani 1.000000 .
F43 F -0.17322(13) 0.01943(12) 0.13914(9) 0.0444(3) Uani 1.000000 .
F44 F 0.12909(14) 0.30313(13) -0.01092(8) 0.0445(3) Uani 1.000000 .
O47 O 0.21040(14) 0.46110(12) 0.24860(9) 0.0280(3) Uani 1.000000 .
F42 F -0.24999(15) 0.02064(13) -0.01944(10) 0.0507(4) Uani 1.000000 .
F34 F 0.78200(15) 0.43253(13) -0.02497(9) 0.0519(4) Uani 1.000000 .
F45 F -0.09370(16) 0.15996(14) -0.09509(9) 0.0532(4) Uani 1.000000 .
F31 F 0.60428(18) 0.23120(13) -0.07997(10) 0.0609(5) Uani 1.000000 .
N9 N 0.21995(16) 0.23150(14) 0.49416(10) 0.0234(3) Uani 1.000000 .
N12 N 0.32027(16) 0.24647(13) 0.38258(10) 0.0224(3) Uani 1.000000 .
C13 C 0.32857(19) 0.19674(16) 0.44715(12) 0.0223(4) Uani 1.000000 .
C3 C 0.1858(2) 0.19829(16) 0.56907(12) 0.0247(4) Uani 1.000000 .
C28 C 0.5159(2) 0.48192(17) 0.12656(12) 0.0252(4) Uani 1.000000 .
C29 C 0.6351(2) 0.50141(18) 0.08518(13) 0.0282(4) Uani 1.000000 .
C39 C 0.1027(2) 0.23689(17) 0.10917(12) 0.0252(4) Uani 1.000000 .
C10 C 0.1452(2) 0.30086(19) 0.46105(13) 0.0304(4) Uani 1.000000 .
H10 H 0.0652(2) 0.33468(19) 0.48375(13) 0.0365(5) Uiso 1.000000 R
C27 C 0.4218(2) 0.38138(17) 0.10294(12) 0.0246(4) Uani 1.000000 .
C15 C 0.4643(2) 0.09132(17) 0.25161(12) 0.0259(4) Uani 1.000000 .
C40 C 0.0580(2) 0.23245(18) 0.02819(13) 0.0298(4) Uani 1.000000 .
C38 C 0.0189(2) 0.16356(18) 0.14353(12) 0.0274(4) Uani 1.000000 .
C4 C 0.0551(2) 0.13864(19) 0.57142(14) 0.0325(4) Uani 1.000000 .
H4 H -0.0109(2) 0.11936(19) 0.52459(14) 0.0390(5) Uiso 1.000000 R
C8 C 0.2832(2) 0.22828(17) 0.63660(12) 0.0294(4) Uani 1.000000 .
H8 H 0.3725(2) 0.26949(17) 0.63380(12) 0.0353(5) Uiso 1.000000 R
C37 C -0.0976(2) 0.09052(18) 0.10245(14) 0.0307(4) Uani 1.000000 .
C30 C 0.6654(2) 0.4167(2) 0.01563(14) 0.0347(5) Uani 1.000000 .
C26 C 0.4577(2) 0.29987(17) 0.03218(13) 0.0298(4) Uani 1.000000 .
C41 C -0.0579(2) 0.1613(2) -0.01622(13) 0.0339(5) Uani 1.000000 .
C18 C 0.5823(2) 0.35005(18) 0.34645(13) 0.0309(4) Uani 1.000000 .
C11 C 0.2066(2) 0.31113(18) 0.39141(13) 0.0296(4) Uani 1.000000 .
H11 H 0.1792(2) 0.35345(18) 0.35520(13) 0.0355(5) Uiso 1.000000 R
C16 C 0.5841(2) 0.0525(2) 0.29404(13) 0.0340(5) Uani 1.000000 .
H16a H 0.6726(3) 0.0992(10) 0.2899(9) 0.0510(7) Uiso 1.000000 GR
H16b H 0.5662(9) 0.0628(14) 0.3536(3) 0.0510(7) Uiso 1.000000 GR
H16c H 0.5903(11) -0.0291(4) 0.2658(7) 0.0510(7) Uiso 1.000000 GR
C48 C 0.1223(2) 0.54927(19) 0.25741(14) 0.0325(4) Uani 1.000000 .
C21 C 0.6570(2) 0.3299(2) 0.42293(14) 0.0368(5) Uani 1.000000 .
H21a H 0.5895(5) 0.3265(15) 0.4660(5) 0.0553(7) Uiso 1.000000 GR
H21b H 0.6965(16) 0.2568(8) 0.4049(3) 0.0553(7) Uiso 1.000000 GR
H21c H 0.7325(12) 0.3935(8) 0.4465(7) 0.0553(7) Uiso 1.000000 GR
C17 C 0.3268(2) 0.01118(18) 0.24910(13) 0.0320(4) Uani 1.000000 .
H17a H 0.3089(9) 0.0065(11) 0.3061(2) 0.0480(7) Uiso 1.000000 GR
H17b H 0.2492(3) 0.0422(8) 0.2279(10) 0.0480(7) Uiso 1.000000 GR
H17c H 0.3347(7) -0.0662(4) 0.2117(8) 0.0480(7) Uiso 1.000000 GR
C36 C -0.1364(2) 0.09020(18) 0.02205(14) 0.0330(4) Uani 1.000000 .
C7 C 0.2484(3) 0.19711(19) 0.70868(13) 0.0372(5) Uani 1.000000 .
H7 H 0.3141(3) 0.21719(19) 0.75575(13) 0.0447(6) Uiso 1.000000 R
C22 C 0.5009(2) 0.0861(2) 0.16008(13) 0.0333(5) Uani 1.000000 .
H22a H 0.4213(7) 0.1041(14) 0.1308(3) 0.0499(7) Uiso 1.000000 GR
H22b H 0.5832(11) 0.1424(10) 0.16126(13) 0.0499(7) Uiso 1.000000 GR
H22c H 0.5213(17) 0.0083(4) 0.1302(3) 0.0499(7) Uiso 1.000000 GR
C25 C 0.5755(3) 0.31444(19) -0.01152(14) 0.0362(5) Uani 1.000000 .
C5 C 0.0224(3) 0.1074(2) 0.64382(17) 0.0434(6) Uani 1.000000 .
H5 H -0.0665(3) 0.0656(2) 0.64638(17) 0.0521(7) Uiso 1.000000 R
C6 C 0.1182(3) 0.1369(2) 0.71200(15) 0.0430(6) Uani 1.000000 .
H6 H 0.0948(3) 0.1157(2) 0.76138(15) 0.0516(7) Uiso 1.000000 R
C49 C 0.2085(3) 0.6585(2) 0.24877(16) 0.0430(6) Uani 1.000000 .
H49a H 0.2890(11) 0.6810(9) 0.2898(8) 0.0645(8) Uiso 1.000000 GR
H49b H 0.2419(17) 0.6436(5) 0.1916(4) 0.0645(8) Uiso 1.000000 GR
H49c H 0.1501(6) 0.7211(5) 0.2594(12) 0.0645(8) Uiso 1.000000 GR
C19 C 0.6856(2) 0.3518(2) 0.27704(16) 0.0448(6) Uani 1.000000 .
H19a H 0.7332(15) 0.2827(9) 0.2650(9) 0.0672(9) Uiso 1.000000 GR
H19b H 0.6343(4) 0.3528(17) 0.2257(4) 0.0672(9) Uiso 1.000000 GR
H19c H 0.7551(12) 0.4210(9) 0.2961(5) 0.0672(9) Uiso 1.000000 GR
C20 C 0.5239(3) 0.46656(19) 0.37499(15) 0.0414(5) Uani 1.000000 .
H20a H 0.4787(17) 0.4810(8) 0.3263(3) 0.0621(8) Uiso 1.000000 GR
H20b H 0.4551(15) 0.4641(6) 0.4175(9) 0.0621(8) Uiso 1.000000 GR
H20c H 0.6008(4) 0.5287(3) 0.3994(11) 0.0621(8) Uiso 1.000000 GR
C50 C 0.0661(3) 0.5718(2) 0.34553(16) 0.0451(6) Uani 1.000000 .
H50a H 0.0152(18) 0.5001(5) 0.3513(5) 0.0677(9) Uiso 1.000000 GR
H50b H 0.1445(3) 0.5992(16) 0.38802(16) 0.0677(9) Uiso 1.000000 GR
H50c H 0.0025(16) 0.6306(13) 0.3538(5) 0.0677(9) Uiso 1.000000 GR
C51 C 0.0014(3) 0.5097(2) 0.19070(16) 0.0441(6) Uani 1.000000 .
H51a H 0.0386(3) 0.4948(16) 0.13444(17) 0.0661(8) Uiso 1.000000 GR
H51b H -0.0523(12) 0.4387(9) 0.1959(8) 0.0661(8) Uiso 1.000000 GR
H51c H -0.0598(11) 0.5702(7) 0.1988(8) 0.0661(8) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cu2 Cu2 Br1 51.032(10) 2_656 2_656 ?
Cu2 Cu2 Br1 53.779(10) 2_656 . ?
C13 Cu2 Br1 118.00(6) . 2_656 ?
C13 Cu2 Br1 136.82(6) . . ?
N12 P14 O23 104.11(7) . . ?
C15 P14 O23 107.49(8) . . ?
C15 P14 N12 111.07(8) . . ?
C18 P14 O23 109.42(9) . . ?
C18 P14 N12 105.80(9) . . ?
C18 P14 C15 118.08(10) . . ?
O47 Al24 O23 101.44(7) . . ?
C39 Al24 O23 107.14(7) . . ?
C39 Al24 O47 112.15(8) . . ?
C27 Al24 O23 100.44(7) . . ?
C27 Al24 O47 118.83(8) . . ?
C27 Al24 C39 114.41(8) . . ?
Al24 O23 P14 169.21(9) . . ?
C48 O47 Al24 140.74(13) . . ?
C3 N9 C13 123.31(15) . . ?
C10 N9 C13 112.00(15) . . ?
C10 N9 C3 124.69(15) . . ?
C13 N12 P14 127.78(13) . . ?
C11 N12 P14 121.26(13) . . ?
C11 N12 C13 110.92(15) . . ?
N9 C13 Cu2 120.01(13) . . ?
N12 C13 Cu2 136.31(14) . . ?
N12 C13 N9 103.55(15) . . ?
C4 C3 N9 118.73(18) . . ?
C8 C3 N9 119.40(18) . . ?
C8 C3 C4 121.86(19) . . ?
C29 C28 F35 115.63(17) . . ?
C27 C28 F35 119.71(17) . . ?
C27 C28 C29 124.63(18) . . ?
C28 C29 F33 120.76(18) . . ?
C30 C29 F33 120.21(18) . . ?
C30 C29 C28 119.03(19) . . ?
C40 C39 Al24 122.90(15) . . ?
C38 C39 Al24 123.06(15) . . ?
C38 C39 C40 113.85(18) . . ?
H10 C10 N9 126.29(10) . . ?
C11 C10 N9 107.42(17) . . ?
C11 C10 H10 126.29(12) . . ?
C28 C27 Al24 122.97(14) . . ?
C26 C27 Al24 123.01(15) . . ?
C26 C27 C28 113.49(17) . . ?
C16 C15 P14 114.87(14) . . ?
C17 C15 P14 107.66(13) . . ?
C17 C15 C16 110.42(17) . . ?
C22 C15 P14 105.81(14) . . ?
C22 C15 C16 108.91(16) . . ?
C22 C15 C17 108.96(17) . . ?
C39 C40 F44 119.23(18) . . ?
C41 C40 F44 116.34(18) . . ?
C41 C40 C39 124.41(19) . . ?
C39 C38 F46 119.63(18) . . ?
C37 C38 F46 115.91(17) . . ?
C37 C38 C39 124.45(18) . . ?
H4 C4 C3 120.73(12) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.73(15) . . ?
H8 C8 C3 120.58(12) . . ?
C7 C8 C3 118.8(2) . . ?
C7 C8 H8 120.58(14) . . ?
C38 C37 F43 121.39(19) . . ?
C36 C37 F43 119.76(19) . . ?
C36 C37 C38 118.85(19) . . ?
C29 C30 F34 120.3(2) . . ?
C25 C30 F34 120.4(2) . . ?
C25 C30 C29 119.27(19) . . ?
C27 C26 F32 119.65(18) . . ?
C25 C26 F32 115.93(18) . . ?
C25 C26 C27 124.40(19) . . ?
C40 C41 F45 121.2(2) . . ?
C36 C41 F45 120.24(19) . . ?
C36 C41 C40 118.52(19) . . ?
C21 C18 P14 112.86(14) . . ?
C19 C18 P14 108.96(15) . . ?
C19 C18 C21 110.21(18) . . ?
C20 C18 P14 106.06(15) . . ?
C20 C18 C21 109.07(18) . . ?
C20 C18 C19 109.57(19) . . ?
C10 C11 N12 106.12(17) . . ?
H11 C11 N12 126.94(10) . . ?
H11 C11 C10 126.94(12) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C49 C48 O47 109.34(17) . . ?
C50 C48 O47 106.66(17) . . ?
C50 C48 C49 110.3(2) . . ?
C51 C48 O47 110.48(18) . . ?
C51 C48 C49 110.0(2) . . ?
C51 C48 C50 110.10(19) . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C37 C36 F42 120.30(19) . . ?
C41 C36 F42 119.8(2) . . ?
C41 C36 C37 119.90(19) . . ?
H7 C7 C8 119.95(14) . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.95(14) . . ?
H22a C22 C15 109.5 . . ?
H22b C22 C15 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C15 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C30 C25 F31 119.54(19) . . ?
C26 C25 F31 121.3(2) . . ?
C26 C25 C30 119.17(19) . . ?
H5 C5 C4 119.78(15) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.78(14) . . ?
C5 C6 C7 120.2(2) . . ?
H6 C6 C7 119.89(14) . . ?
H6 C6 C5 119.89(14) . . ?
H49a C49 C48 109.5 . . ?
H49b C49 C48 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C48 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H50a C50 C48 109.5 . . ?
H50b C50 C48 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C48 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C48 109.5 . . ?
H51b C51 C48 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C48 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 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
Br1 Cu2 2.3754(3) . ?
Br1 Cu2 2.4648(4) 2_656 ?
Cu2 Cu2 2.9537(6) 2_656 ?
Cu2 C13 1.9135(19) . ?
P14 O23 1.5063(13) . ?
P14 N12 1.7167(16) . ?
P14 C15 1.8355(19) . ?
P14 C18 1.836(2) . ?
Al24 O23 1.8047(14) . ?
Al24 O47 1.7008(14) . ?
Al24 C39 2.001(2) . ?
Al24 C27 2.0071(19) . ?
F35 C28 1.357(2) . ?
F33 C29 1.342(2) . ?
F46 C38 1.360(2) . ?
F32 C26 1.356(2) . ?
F43 C37 1.349(2) . ?
F44 C40 1.352(2) . ?
O47 C48 1.425(2) . ?
F42 C36 1.341(2) . ?
F34 C30 1.342(2) . ?
F45 C41 1.341(2) . ?
F31 C25 1.344(2) . ?
N9 C13 1.351(2) . ?
N9 C3 1.445(2) . ?
N9 C10 1.392(2) . ?
N12 C13 1.380(2) . ?
N12 C11 1.410(2) . ?
C3 C4 1.381(3) . ?
C3 C8 1.382(3) . ?
C28 C29 1.379(3) . ?
C28 C27 1.384(3) . ?
C29 C30 1.370(3) . ?
C39 C40 1.386(3) . ?
C39 C38 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.337(3) . ?
C27 C26 1.381(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.539(3) . ?
C15 C22 1.549(3) . ?
C40 C41 1.381(3) . ?
C38 C37 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(3) . ?
C37 C36 1.377(3) . ?
C30 C25 1.380(3) . ?
C26 C25 1.377(3) . ?
C41 C36 1.379(3) . ?
C18 C21 1.541(3) . ?
C18 C19 1.537(3) . ?
C18 C20 1.540(3) . ?
C11 H11 0.9500 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C48 C49 1.526(3) . ?
C48 C50 1.528(3) . ?
C48 C51 1.523(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.384(4) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
