#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:19:50 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134973.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_4134973
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         'C45 H46 Al Cu F15 N2 O2 P'
_chemical_formula_sum            'C45 H46 Al Cu F15 N2 O2 P'
_chemical_formula_weight         1053.36
_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     iterative
_audit_creation_date             2019-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.0818(14)
_cell_angle_beta                 99.1286(14)
_cell_angle_gamma                109.5393(16)
_cell_formula_units_Z            2
_cell_length_a                   10.7445(2)
_cell_length_b                   13.4502(2)
_cell_length_c                   21.5779(3)
_cell_measurement_reflns_used    19986
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      74.2010
_cell_measurement_theta_min      3.6140
_cell_volume                     2783.81(9)
_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    'olex2.solve (Bourhis et al., 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 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_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 -29.00   0.50    0.05    --  -42.80 104.00-110.00   82
  2  ω     10.00  84.00   0.50    0.05    --   42.80-104.00 147.00  148
  3  ω     82.00 123.00   0.50    0.13    --   76.50 104.00-110.00   82
  4  ω     31.00  57.00   0.50    0.13    --   76.50-104.00 147.00   52
  5  ω   -110.00 -65.00   0.50    0.13    -- -106.00 104.00-110.00   90
  6  ω   -167.00-140.00   0.50    0.13    -- -106.00-104.00 147.00   54
  7  ω   -109.00 -21.00   0.50    0.05    --  -42.80 -57.00 150.00  176
  8  ω    -64.00  31.00   0.50    0.05    --  -42.80  57.00 -60.00  190
  9  ω     71.00 117.00   0.50    0.05    --   42.80 125.00  30.00   92
 10  ω     28.00  88.00   0.50    0.05    --   42.80-125.00  30.00  120
 11  ω     67.00  93.00   0.50    0.05    --   42.80  57.00 -60.00   52
 12  ω     78.00 104.00   0.50    0.05    --   42.80 125.00 150.00   52
 13  ω     79.00 115.00   0.50    0.05    --   42.80 125.00-180.00   72
 14  ω     71.00 111.00   0.50    0.05    --   42.80 125.00-150.00   80
 15  ω   -137.00 -25.00   0.50    0.13    -- -106.00  19.00 -30.00  224
 16  ω   -114.00 -88.00   0.50    0.13    -- -106.00 125.00-180.00   52
 17  ω   -170.00 -71.00   0.50    0.13    -- -106.00-125.00-150.00  198
 18  ω   -174.00 -93.00   0.50    0.13    -- -106.00 -19.00 120.00  162
 19  ω   -117.00 -54.00   0.50    0.13    -- -106.00 125.00  90.00  126
 20  ω   -132.00 -76.00   0.50    0.13    -- -106.00  77.00 -90.00  112
 21  ω   -125.00 -32.00   0.50    0.13    -- -106.00  57.00 120.00  186
 22  ω   -112.00 -32.00   0.50    0.13    -- -106.00  77.00-180.00  160
 23  ω    -63.00 -26.00   0.50    0.13    -- -106.00  19.00-180.00   74
 24  ω   -125.00 -90.00   0.50    0.13    -- -106.00  19.00-180.00   70
 25  ω   -108.00 -38.00   0.50    0.13    -- -106.00 125.00 -90.00  140
 26  ω   -136.00 -86.00   0.50    0.13    -- -106.00 -19.00 -30.00  100
 27  ω   -113.00 -88.00   0.50    0.13    -- -106.00 125.00 -30.00   50
 28  ω   -116.00 -74.00   0.50    0.13    -- -106.00 125.00   0.00   84
 29  ω    -60.00 -32.00   0.50    0.13    -- -106.00  77.00 -90.00   56
 30  ω   -111.00 -28.00   0.50    0.13    -- -106.00  37.00 -60.00  166
 31  ω   -122.00 -28.00   0.50    0.13    -- -106.00  37.00 120.00  188
;
_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      0.0380392000
_diffrn_orient_matrix_UB_12      0.0802327000
_diffrn_orient_matrix_UB_13      0.0687224000
_diffrn_orient_matrix_UB_21      -0.0925601000
_diffrn_orient_matrix_UB_22      -0.0922498000
_diffrn_orient_matrix_UB_23      0.0232391000
_diffrn_orient_matrix_UB_31      0.1210445000
_diffrn_orient_matrix_UB_32      -0.0331639000
_diffrn_orient_matrix_UB_33      0.0204382000
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29318
_diffrn_reflns_theta_full        68.2513
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.63
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70396
_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    1.2565
_exptl_crystal_description       plate
_exptl_crystal_F_000             1077.2736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.6296
_refine_diff_density_min         -0.4346
_refine_diff_density_rms         0.0667
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             12.1613
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0344
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+1.8936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9442
_reflns_number_total             10169
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c03252_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 4134972--4134984.cif.'
_cod_database_code               4134973
_chemical_oxdiff_formula         'C45 H46 Al1 Cu1 F15 N2 O2 P1'
_reflns_odcompleteness_completeness 99.97
_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 Ternary CH refined with riding coordinates:
 C1(H1), C0da(H0da)
3.b Aromatic/amide H refined with riding coordinates:
 C7aa(H7aa), C6ba(H6ba), C9aa(H9aa), C6aa(H6aa), C0ba(H0ba)
3.c Idealised Me refined as rotating group:
 C(Ha,Hb,Hc), C12(H12a,H12b,H12c), C1da(H1da,H1db,H1dc), C2da(H2da,H2db,H2dc),
 C3da(H3da,H3db,H3dc), C5da(H5da,H5db,H5dc), C8da(H8da,H8db,H8dc), C9da(H9da,
 H9db,H9dc), C0ea(H0ea,H0eb,H0ec), C1ea(H1ea,H1eb,H1ec), C2ea(H2ea,H2eb,H2ec),
 C3ea(H3ea,H3eb,H3ec), C4ea(H4ea,H4eb,H4ec)
;
_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 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.663
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
Cu0a Cu 0.38072(3) 0.74869(2) 0.611251(14) 0.02561(9) Uani 1.000000 .
P0aa P 0.22305(5) 0.69269(4) 0.75286(2) 0.02039(11) Uani 1.000000 .
Al0a Al 0.10211(6) 0.76099(5) 0.87860(3) 0.02257(13) Uani 1.000000 .
F0aa F 0.68054(14) 0.56867(11) 0.42834(7) 0.0433(3) Uani 1.000000 .
F1aa F 0.04169(14) 0.79048(11) 1.01431(6) 0.0388(3) Uani 1.000000 .
F2aa F 0.64758(15) 0.71089(13) 0.63946(6) 0.0460(3) Uani 1.000000 .
F3aa F 0.30100(13) 0.65528(12) 0.45524(7) 0.0418(3) Uani 1.000000 .
F4aa F 0.43869(15) 0.57998(13) 0.37663(6) 0.0489(4) Uani 1.000000 .
F5aa F 0.77995(13) 0.62986(12) 0.55929(7) 0.0435(3) Uani 1.000000 .
F6aa F 0.43536(13) 0.85531(12) 0.93264(7) 0.0446(3) Uani 1.000000 .
F7aa F 0.59022(15) 0.92701(13) 1.05526(8) 0.0566(4) Uani 1.000000 .
O3 O 0.04520(15) 0.85121(12) 0.85172(7) 0.0326(3) Uani 1.000000 .
F8aa F -0.22698(14) 0.64644(12) 0.81465(8) 0.0511(4) Uani 1.000000 .
F9aa F 0.12469(15) 0.56731(12) 0.92971(9) 0.0530(4) Uani 1.000000 .
N2 N 0.25856(16) 0.80762(12) 0.72513(7) 0.0206(3) Uani 1.000000 .
F0ba F 0.19947(17) 0.86493(13) 1.13713(6) 0.0516(4) Uani 1.000000 .
F1ba F -0.33023(18) 0.32070(13) 0.87482(11) 0.0679(5) Uani 1.000000 .
F2ba F 0.47456(18) 0.93491(14) 1.15833(7) 0.0597(4) Uani 1.000000 .
N1 N 0.30503(16) 0.92293(12) 0.66854(7) 0.0215(3) Uani 1.000000 .
C4aa C 0.5904(2) 0.67870(17) 0.57396(10) 0.0301(4) Uani 1.000000 .
F3ba F -0.06005(19) 0.37849(13) 0.93239(10) 0.0648(5) Uani 1.000000 .
C5aa C 0.4895(2) 0.61257(17) 0.44199(10) 0.0309(4) Uani 1.000000 .
C6aa C 0.2228(2) 0.89549(15) 0.75319(9) 0.0248(4) Uani 1.000000 .
C7aa C 0.2523(2) 0.97955(17) 0.50804(10) 0.0288(4) Uani 1.000000 .
C8aa C 0.1780(2) 0.82464(17) 1.02229(10) 0.0309(4) Uani 1.000000 .
C9aa C 0.4778(2) 1.10002(17) 0.57235(10) 0.0308(4) Uani 1.000000 .
C0ba C 0.2518(2) 0.96657(15) 0.71717(9) 0.0257(4) Uani 1.000000 .
C1ba C 0.4677(2) 0.68703(16) 0.55136(10) 0.0275(4) Uani 1.000000 .
C2ba C 0.6111(2) 0.60619(17) 0.46764(11) 0.0308(4) Uani 1.000000 .
C3ba C -0.0406(2) 0.61792(16) 0.87387(10) 0.0279(4) Uani 1.000000 .
C4ba C 0.4589(2) 1.05399(16) 0.62371(10) 0.0260(4) Uani 1.000000 .
C5ba C 0.30962(18) 0.82495(15) 0.67176(9) 0.0219(4) Uani 1.000000 .
C6ba C 0.3761(2) 1.06322(18) 0.51512(10) 0.0316(4) Uani 1.000000 .
C7ba C 0.2311(2) 0.81901(16) 0.96754(10) 0.0278(4) Uani 1.000000 .
F4ba F -0.40872(16) 0.45759(14) 0.81654(12) 0.0751(6) Uani 1.000000 .
C8ba C 0.2568(3) 0.86281(19) 1.08591(10) 0.0377(5) Uani 1.000000 .
C9ba C 0.22740(19) 0.93051(15) 0.55816(9) 0.0240(4) Uani 1.000000 .
C0ca C 0.6619(2) 0.63851(17) 0.53443(11) 0.0301(4) Uani 1.000000 .
C1ca C 0.4213(2) 0.65163(16) 0.48409(10) 0.0281(4) Uani 1.000000 .
C2ca C 0.33261(19) 0.96955(15) 0.61493(9) 0.0218(4) Uani 1.000000 .
C3ca C 0.3958(3) 0.89795(19) 1.09677(11) 0.0402(5) Uani 1.000000 .
C4ca C 0.3714(2) 0.85535(18) 0.98205(11) 0.0341(5) Uani 1.000000 .
C5ca C -0.1801(2) 0.58327(19) 0.84558(12) 0.0368(5) Uani 1.000000 .
C6ca C -0.2367(3) 0.4163(2) 0.87455(14) 0.0464(6) Uani 1.000000 .
C7ca C 0.4545(2) 0.89373(19) 1.04458(12) 0.0403(5) Uani 1.000000 .
C C 0.3907(3) 0.5835(2) 0.70899(12) 0.0450(6) Uani 1.000000 .
C12 C -0.0437(2) 0.6343(2) 0.69558(11) 0.0416(5) Uani 1.000000 .
C1 C 0.5723(2) 1.09123(18) 0.68589(10) 0.0343(5) Uani 1.000000 .
C13 C 0.0692(2) 0.58736(16) 0.69427(10) 0.0311(4) Uani 1.000000 .
C8ca C -0.0210(2) 0.92669(18) 0.86241(11) 0.0338(5) Uani 1.000000 .
C9ca C -0.2761(2) 0.4856(2) 0.84536(15) 0.0466(6) Uani 1.000000 .
C0da C 0.0896(2) 0.84074(16) 0.55072(10) 0.0280(4) Uani 1.000000 .
C1da C 0.5012(2) 0.7698(2) 0.79180(12) 0.0414(5) Uani 1.000000 .
C2da C -0.1110(2) 0.8997(2) 0.90959(12) 0.0396(5) Uani 1.000000 .
C3da C 0.0838(3) 0.55944(18) 0.62339(10) 0.0395(5) Uani 1.000000 .
C4da C -0.0088(2) 0.54366(19) 0.90138(11) 0.0348(5) Uani 1.000000 .
C5da C 0.6597(3) 1.2140(2) 0.70527(16) 0.0595(8) Uani 1.000000 .
C6da C 0.3770(2) 0.66106(19) 0.76826(10) 0.0317(4) Uani 1.000000 .
C7da C -0.1006(3) 0.44528(19) 0.90315(13) 0.0421(5) Uani 1.000000 .
C8da C 0.3656(3) 0.6046(2) 0.82399(12) 0.0411(6) Uani 1.000000 .
C9da C -0.0229(2) 0.8866(2) 0.54823(15) 0.0451(6) Uani 1.000000 .
C0ea C 0.0553(2) 0.74311(19) 0.49152(13) 0.0422(5) Uani 1.000000 .
C1ea C -0.1079(3) 0.9153(3) 0.79640(13) 0.0500(6) Uani 1.000000 .
C2ea C 0.6612(3) 1.0243(2) 0.67865(14) 0.0500(6) Uani 1.000000 .
C3ea C 0.0300(3) 0.48349(19) 0.71776(12) 0.0492(7) Uani 1.000000 .
C4ea C 0.0881(3) 1.0414(2) 0.89157(15) 0.0502(6) Uani 1.000000 .
O4 O 0.19150(13) 0.72709(10) 0.81787(6) 0.0223(3) Uani 1.000000 .
H7aa H 0.1834(2) 0.95525(17) 0.46853(10) 0.0346(5) Uiso 1.000000 R
H6ba H 0.3912(2) 1.09559(18) 0.48047(10) 0.0379(5) Uiso 1.000000 R
H9aa H 0.5620(2) 1.15767(17) 0.57652(10) 0.0369(5) Uiso 1.000000 R
H6aa H 0.1857(2) 0.90293(15) 0.79022(9) 0.0297(5) Uiso 1.000000 R
H0ba H 0.2384(2) 1.03397(15) 0.72371(9) 0.0308(5) Uiso 1.000000 R
Ha H 0.3151(12) 0.5120(6) 0.6972(6) 0.0674(9) Uiso 1.000000 GR
Hb H 0.389(2) 0.6151(8) 0.6720(3) 0.0674(9) Uiso 1.000000 GR
Hc H 0.4773(10) 0.5740(13) 0.7199(4) 0.0674(9) Uiso 1.000000 GR
H12a H -0.0496(14) 0.6580(15) 0.74080(15) 0.0624(8) Uiso 1.000000 GR
H12b H -0.0219(10) 0.6974(10) 0.6775(9) 0.0624(8) Uiso 1.000000 GR
H12c H -0.1313(4) 0.5774(5) 0.6693(8) 0.0624(8) Uiso 1.000000 GR
H1 H 0.5283(2) 1.07631(18) 0.72229(10) 0.0412(6) Uiso 1.000000 R
H0da H 0.0957(2) 0.81377(16) 0.59048(10) 0.0335(5) Uiso 1.000000 R
H1da H 0.5148(12) 0.8009(8) 0.7551(2) 0.0621(8) Uiso 1.000000 GR
H1db H 0.4861(9) 0.8215(6) 0.8262(7) 0.0621(8) Uiso 1.000000 GR
H1dc H 0.5823(4) 0.7565(3) 0.8092(9) 0.0621(8) Uiso 1.000000 GR
H2da H -0.1773(13) 0.8237(5) 0.8919(4) 0.0594(8) Uiso 1.000000 GR
H2db H -0.0540(3) 0.9082(15) 0.9521(3) 0.0594(8) Uiso 1.000000 GR
H2dc H -0.1594(15) 0.9499(10) 0.9150(7) 0.0594(8) Uiso 1.000000 GR
H3da H 0.1112(19) 0.6266(3) 0.6093(3) 0.0593(8) Uiso 1.000000 GR
H3db H 0.1532(14) 0.5275(14) 0.6213(2) 0.0593(8) Uiso 1.000000 GR
H3dc H -0.0037(6) 0.5065(12) 0.59446(18) 0.0593(8) Uiso 1.000000 GR
H5da H 0.7116(19) 1.2298(4) 0.6726(6) 0.0892(12) Uiso 1.000000 GR
H5db H 0.6008(4) 1.2560(2) 0.7075(12) 0.0892(12) Uiso 1.000000 GR
H5dc H 0.7230(17) 1.2349(5) 0.7482(6) 0.0892(12) Uiso 1.000000 GR
H8da H 0.366(2) 0.6561(6) 0.8635(3) 0.0616(8) Uiso 1.000000 GR
H8db H 0.2808(10) 0.5394(9) 0.8106(4) 0.0616(8) Uiso 1.000000 GR
H8dc H 0.4434(11) 0.5828(14) 0.8331(7) 0.0616(8) Uiso 1.000000 GR
H9da H 0.0016(10) 0.9486(11) 0.5872(5) 0.0677(9) Uiso 1.000000 GR
H9db H -0.0334(14) 0.9116(15) 0.5089(5) 0.0677(9) Uiso 1.000000 GR
H9dc H -0.1089(5) 0.8290(5) 0.5470(10) 0.0677(9) Uiso 1.000000 GR
H0ea H 0.051(2) 0.7674(4) 0.45173(16) 0.0632(8) Uiso 1.000000 GR
H0eb H 0.1259(11) 0.7123(10) 0.4961(5) 0.0632(8) Uiso 1.000000 GR
H0ec H -0.0331(10) 0.6868(7) 0.4886(6) 0.0632(8) Uiso 1.000000 GR
H1ea H -0.0488(3) 0.9370(17) 0.7673(4) 0.0749(10) Uiso 1.000000 GR
H1eb H -0.1713(15) 0.8387(4) 0.7770(5) 0.0749(10) Uiso 1.000000 GR
H1ec H -0.1595(17) 0.9630(14) 0.80236(18) 0.0749(10) Uiso 1.000000 GR
H2ea H 0.6038(4) 0.9458(2) 0.6659(11) 0.0749(10) Uiso 1.000000 GR
H2eb H 0.7098(17) 1.0405(14) 0.6449(8) 0.0749(10) Uiso 1.000000 GR
H2ec H 0.7273(15) 1.0434(13) 0.7204(3) 0.0749(10) Uiso 1.000000 GR
H3ea H 0.1000(11) 0.4523(10) 0.7154(10) 0.0739(10) Uiso 1.000000 GR
H3eb H 0.023(2) 0.5025(4) 0.7631(4) 0.0739(10) Uiso 1.000000 GR
H3ec H -0.0579(11) 0.4294(7) 0.6898(7) 0.0739(10) Uiso 1.000000 GR
H4ea H 0.1457(14) 1.0446(5) 0.9326(6) 0.0753(10) Uiso 1.000000 GR
H4eb H 0.1443(14) 1.0588(7) 0.8607(5) 0.0753(10) Uiso 1.000000 GR
H4ec H 0.0449(3) 1.0948(3) 0.9002(10) 0.0753(10) 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'
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
C5ba Cu0a C1ba 173.75(8) . . ?
C13 P0aa N2 106.16(9) . . ?
C6da P0aa N2 109.39(9) . . ?
C6da P0aa C13 118.32(10) . . ?
O4 P0aa N2 104.50(7) . . ?
O4 P0aa C13 109.74(9) . . ?
O4 P0aa C6da 107.88(8) . . ?
C3ba Al0a O3 115.88(8) . . ?
C7ba Al0a O3 116.16(8) . . ?
C7ba Al0a C3ba 108.28(9) . . ?
O4 Al0a O3 101.76(7) . . ?
O4 Al0a C3ba 104.73(7) . . ?
O4 Al0a C7ba 109.05(8) . . ?
C8ca O3 Al0a 148.39(14) . . ?
C6aa N2 P0aa 120.89(13) . . ?
C5ba N2 P0aa 128.18(12) . . ?
C5ba N2 C6aa 110.64(15) . . ?
C5ba N1 C0ba 112.29(15) . . ?
C2ca N1 C0ba 123.17(15) . . ?
C2ca N1 C5ba 123.92(15) . . ?
C1ba C4aa F2aa 119.63(18) . . ?
C0ca C4aa F2aa 115.86(19) . . ?
C0ca C4aa C1ba 124.5(2) . . ?
C2ba C5aa F4aa 119.65(19) . . ?
C1ca C5aa F4aa 121.37(19) . . ?
C1ca C5aa C2ba 118.98(19) . . ?
C0ba C6aa N2 106.37(16) . . ?
C9ba C7aa C6ba 120.91(18) . . ?
C7ba C8aa F1aa 119.42(18) . . ?
C8ba C8aa F1aa 116.7(2) . . ?
C8ba C8aa C7ba 123.9(2) . . ?
C6ba C9aa C4ba 121.06(19) . . ?
C6aa C0ba N1 107.05(16) . . ?
C4aa C1ba Cu0a 120.57(15) . . ?
C1ca C1ba Cu0a 125.73(16) . . ?
C1ca C1ba C4aa 113.66(18) . . ?
C5aa C2ba F0aa 120.8(2) . . ?
C0ca C2ba F0aa 119.77(19) . . ?
C0ca C2ba C5aa 119.45(18) . . ?
C5ca C3ba Al0a 125.68(16) . . ?
C4da C3ba Al0a 121.23(16) . . ?
C4da C3ba C5ca 113.05(19) . . ?
C2ca C4ba C9aa 116.97(18) . . ?
C1 C4ba C9aa 121.35(18) . . ?
C1 C4ba C2ca 121.64(18) . . ?
N2 C5ba Cu0a 135.72(13) . . ?
N1 C5ba Cu0a 120.61(14) . . ?
N1 C5ba N2 103.65(15) . . ?
C9aa C6ba C7aa 120.50(19) . . ?
C8aa C7ba Al0a 118.76(16) . . ?
C4ca C7ba Al0a 127.30(16) . . ?
C4ca C7ba C8aa 113.94(19) . . ?
C8aa C8ba F0ba 121.2(2) . . ?
C3ca C8ba F0ba 119.7(2) . . ?
C3ca C8ba C8aa 119.1(2) . . ?
C2ca C9ba C7aa 116.88(17) . . ?
C0da C9ba C7aa 120.58(17) . . ?
C0da C9ba C2ca 122.52(17) . . ?
C4aa C0ca F5aa 122.0(2) . . ?
C2ba C0ca F5aa 119.08(18) . . ?
C2ba C0ca C4aa 118.93(19) . . ?
C5aa C1ca F3aa 115.80(18) . . ?
C1ba C1ca F3aa 119.73(18) . . ?
C1ba C1ca C5aa 124.46(19) . . ?
C4ba C2ca N1 119.06(16) . . ?
C9ba C2ca N1 117.19(16) . . ?
C9ba C2ca C4ba 123.67(17) . . ?
C8ba C3ca F2ba 120.1(2) . . ?
C7ca C3ca F2ba 120.0(2) . . ?
C7ca C3ca C8ba 119.8(2) . . ?
C7ba C4ca F6aa 119.43(19) . . ?
C7ca C4ca F6aa 116.1(2) . . ?
C7ca C4ca C7ba 124.5(2) . . ?
C3ba C5ca F8aa 120.03(19) . . ?
C9ca C5ca F8aa 116.0(2) . . ?
C9ca C5ca C3ba 124.0(2) . . ?
C9ca C6ca F1ba 119.9(2) . . ?
C7da C6ca F1ba 120.7(2) . . ?
C7da C6ca C9ca 119.4(2) . . ?
C3ca C7ca F7aa 119.8(2) . . ?
C4ca C7ca F7aa 121.4(2) . . ?
C4ca C7ca C3ca 118.8(2) . . ?
C5da C1 C4ba 113.11(19) . . ?
C2ea C1 C4ba 110.34(18) . . ?
C2ea C1 C5da 110.3(2) . . ?
C12 C13 P0aa 106.18(14) . . ?
C3da C13 P0aa 114.00(15) . . ?
C3da C13 C12 108.27(19) . . ?
C3ea C13 P0aa 108.47(16) . . ?
C3ea C13 C12 109.6(2) . . ?
C3ea C13 C3da 110.22(18) . . ?
C2da C8ca O3 110.10(18) . . ?
C1ea C8ca O3 107.29(19) . . ?
C1ea C8ca C2da 110.1(2) . . ?
C4ea C8ca O3 107.96(18) . . ?
C4ea C8ca C2da 109.8(2) . . ?
C4ea C8ca C1ea 111.5(2) . . ?
C5ca C9ca F4ba 120.5(2) . . ?
C6ca C9ca F4ba 120.0(2) . . ?
C6ca C9ca C5ca 119.6(2) . . ?
C9da C0da C9ba 110.99(16) . . ?
C0ea C0da C9ba 111.74(17) . . ?
C0ea C0da C9da 111.42(19) . . ?
C3ba C4da F9aa 118.6(2) . . ?
C7da C4da F9aa 115.9(2) . . ?
C7da C4da C3ba 125.5(2) . . ?
C C6da P0aa 114.02(16) . . ?
C1da C6da P0aa 108.11(14) . . ?
C1da C6da C 110.5(2) . . ?
C8da C6da P0aa 105.76(14) . . ?
C8da C6da C 108.74(18) . . ?
C8da C6da C1da 109.56(19) . . ?
C6ca C7da F3ba 120.2(2) . . ?
C4da C7da F3ba 121.3(2) . . ?
C4da C7da C6ca 118.5(2) . . ?
Al0a O4 P0aa 161.55(9) . . ?
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
Cu0a C1ba 1.9197(19) . ?
Cu0a C5ba 1.9028(18) . ?
P0aa N2 1.7199(15) . ?
P0aa C13 1.833(2) . ?
P0aa C6da 1.839(2) . ?
P0aa O4 1.5104(13) . ?
Al0a O3 1.6915(15) . ?
Al0a C3ba 1.990(2) . ?
Al0a C7ba 2.004(2) . ?
Al0a O4 1.8136(14) . ?
F0aa C2ba 1.343(2) . ?
F1aa C8aa 1.350(3) . ?
F2aa C4aa 1.361(2) . ?
F3aa C1ca 1.364(2) . ?
F4aa C5aa 1.348(2) . ?
F5aa C0ca 1.349(2) . ?
F6aa C4ca 1.357(3) . ?
F7aa C7ca 1.339(3) . ?
O3 C8ca 1.424(2) . ?
F8aa C5ca 1.356(3) . ?
F9aa C4da 1.367(3) . ?
N2 C6aa 1.410(2) . ?
N2 C5ba 1.382(2) . ?
F0ba C8ba 1.348(3) . ?
F1ba C6ca 1.343(3) . ?
F2ba C3ca 1.347(3) . ?
N1 C0ba 1.389(2) . ?
N1 C5ba 1.351(2) . ?
N1 C2ca 1.452(2) . ?
C4aa C1ba 1.380(3) . ?
C4aa C0ca 1.380(3) . ?
F3ba C7da 1.344(3) . ?
C5aa C2ba 1.373(3) . ?
C5aa C1ca 1.381(3) . ?
C6aa C0ba 1.343(3) . ?
C7aa C6ba 1.386(3) . ?
C7aa C9ba 1.396(3) . ?
C8aa C7ba 1.390(3) . ?
C8aa C8ba 1.382(3) . ?
C9aa C4ba 1.388(3) . ?
C9aa C6ba 1.385(3) . ?
C1ba C1ca 1.380(3) . ?
C2ba C0ca 1.376(3) . ?
C3ba C5ca 1.400(3) . ?
C3ba C4da 1.370(3) . ?
C4ba C2ca 1.402(3) . ?
C4ba C1 1.525(3) . ?
C7ba C4ca 1.380(3) . ?
F4ba C9ca 1.350(3) . ?
C8ba C3ca 1.371(4) . ?
C9ba C2ca 1.396(3) . ?
C9ba C0da 1.525(3) . ?
C3ca C7ca 1.376(4) . ?
C4ca C7ca 1.379(3) . ?
C5ca C9ca 1.371(3) . ?
C6ca C9ca 1.368(4) . ?
C6ca C7da 1.379(4) . ?
C C6da 1.533(3) . ?
C12 C13 1.545(3) . ?
C1 C5da 1.527(3) . ?
C1 C2ea 1.520(4) . ?
C13 C3da 1.543(3) . ?
C13 C3ea 1.535(3) . ?
C8ca C2da 1.528(3) . ?
C8ca C1ea 1.521(3) . ?
C8ca C4ea 1.517(3) . ?
C0da C9da 1.528(3) . ?
C0da C0ea 1.522(3) . ?
C1da C6da 1.532(3) . ?
C4da C7da 1.373(3) . ?
C6da C8da 1.550(3) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.500 0.000 609.6 159.3 ?
