#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:19:50 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134974.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_4134974
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 H48 Al Cu F15 N2 O2 P'
_chemical_formula_sum            'C45 H48 Al Cu F15 N2 O2 P'
_chemical_formula_weight         1055.37
_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             2019-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.2940(10)
_cell_angle_beta                 98.9510(10)
_cell_angle_gamma                108.8730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.73790(10)
_cell_length_b                   13.4792(2)
_cell_length_c                   21.5394(2)
_cell_measurement_reflns_used    18867
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      73.6600
_cell_measurement_theta_min      3.6190
_cell_volume                     2796.08(6)
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -66.00  25.00   0.50    0.06    --  -42.80  99.00  70.00  182
  2  ω     32.00  59.00   0.50    0.06    --   42.80 -99.00 -36.00   54
  3  ω     92.00 118.00   0.50    0.24    --   76.50  99.00  70.00   52
  4  ω     31.00  56.00   0.50    0.24    --   76.50 -99.00 -36.00   50
  5  ω    -70.00 -37.00   0.50    0.24    -- -106.00  99.00  70.00   66
  6  ω   -127.00 -92.00   0.50    0.24    -- -106.00 -99.00 -36.00   70
  7  ω   -116.00 -85.00   0.50    0.06    --  -42.80-125.00-150.00   62
  8  ω    -94.00 -11.00   0.50    0.06    --  -42.80 125.00  90.00  166
  9  ω     71.00  99.00   0.50    0.06    --   42.80 125.00 -90.00   56
 10  ω    -34.00  61.00   0.50    0.06    --   42.80 -37.00   0.00  190
 11  ω    -28.00  65.00   0.50    0.06    --   42.80 -57.00 -90.00  186
 12  ω     72.00 117.00   0.50    0.06    --   42.80 125.00  90.00   90
 13  ω     82.00 108.00   0.50    0.06    --   42.80 125.00  30.00   52
 14  ω     71.00 123.00   0.50    0.24    --   76.50 125.00   0.00  104
 15  ω   -166.00 -78.00   0.50    0.24    -- -106.00 -77.00 120.00  176
 16  ω    -82.00 -33.00   0.50    0.24    -- -106.00 125.00 -30.00   98
 17  ω   -143.00-101.00   0.50    0.24    -- -106.00 -57.00-120.00   84
 18  ω   -117.00 -57.00   0.50    0.24    -- -106.00 125.00 120.00  120
 19  ω   -123.00 -85.00   0.50    0.24    -- -106.00 -37.00-180.00   76
 20  ω   -116.00 -71.00   0.50    0.24    -- -106.00 125.00-180.00   90
 21  ω   -177.00-102.00   0.50    0.24    -- -106.00-125.00-150.00  150
 22  ω   -143.00 -83.00   0.50    0.24    -- -106.00 -99.00-180.00  120
 23  ω   -116.00 -90.00   0.50    0.24    -- -106.00 -37.00   0.00   52
 24  ω   -175.00-144.00   0.50    0.24    -- -106.00 -37.00   0.00   62
 25  ω   -109.00 -32.00   0.50    0.24    -- -106.00 125.00  30.00  154
 26  ω   -116.00 -49.00   0.50    0.24    -- -106.00 125.00 -90.00  134
 27  ω   -176.00-132.00   0.50    0.24    -- -106.00 -99.00 150.00   88
 28  ω   -112.00 -87.00   0.50    0.24    -- -106.00 -99.00 150.00   50
 29  ω    -82.00 -33.00   0.50    0.24    -- -106.00  77.00-150.00   98
 30  ω   -117.00 -33.00   0.50    0.24    -- -106.00 125.00   0.00  168
 31  ω    -59.00 -33.00   0.50    0.24    -- -106.00 125.00-180.00   52
 32  ω   -135.00 -91.00   0.50    0.24    -- -106.00  77.00-150.00   88
 33  ω    -97.00 -71.00   0.50    0.24    -- -106.00-125.00-150.00   52
 34  ω   -134.00 -32.00   0.50    0.24    -- -106.00  77.00 -90.00  204
 35  ω   -128.00-103.00   0.50    0.24    -- -106.00  37.00  60.00   50
 36  ω    -67.00 -41.00   0.50    0.24    -- -106.00  37.00  60.00   52
 37  ω   -176.00 -91.00   0.50    0.24    -- -106.00 -37.00  30.00  170
;
_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      0.0021248000
_diffrn_orient_matrix_UB_12      -0.0627489000
_diffrn_orient_matrix_UB_13      -0.0683025000
_diffrn_orient_matrix_UB_21      0.0351964000
_diffrn_orient_matrix_UB_22      0.1064528000
_diffrn_orient_matrix_UB_23      -0.0206626000
_diffrn_orient_matrix_UB_31      0.1522682000
_diffrn_orient_matrix_UB_32      0.0240089000
_diffrn_orient_matrix_UB_33      0.0245348000
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31944
_diffrn_reflns_theta_full        68.2494
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86417
_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    1.2534
_exptl_crystal_description       block
_exptl_crystal_F_000             1081.2734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6995
_refine_diff_density_min         -0.4367
_refine_diff_density_rms         0.0642
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             12.1077
_refine_ls_goodness_of_fit_ref   1.0271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0271
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0743P)²+1.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1247
_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                9170
_reflns_number_total             10211
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c03252_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4134972--4134984.cif.'
_cod_database_code               4134974
_chemical_oxdiff_formula         'C45 H49 Al1 Cu1 F15 N2 O2 P1'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C5(H5)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C25(H25a,H25b,H25c), C24(H24a,H24b,H24c), C20(H20a,H20b,
 H20c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C16(H16a,H16b,H16c), C65(H65a,
 H65b,H65c), C21(H21a,H21b,H21c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c),
 C28(H28a,H28b,H28c), C27(H27a,H27b,H27c)
;
_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.605
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
Cu1 Cu 0.87075(3) 0.74793(2) 0.110229(13) 0.02956(9) Uani 1.000000 .
P13 P 0.71834(5) 0.69047(4) 0.25038(2) 0.02531(11) Uani 1.000000 .
Al29 Al 0.59147(5) 0.75615(4) 0.37447(3) 0.02809(13) Uani 1.000000 .
F40 F 0.53037(12) 0.78419(11) 0.51052(6) 0.0420(3) Uani 1.000000 .
F49 F 1.18227(14) 0.57209(11) -0.06974(7) 0.0487(3) Uani 1.000000 .
F50 F 1.27805(13) 0.63689(12) 0.06131(7) 0.0489(3) Uani 1.000000 .
F47 F 1.13995(14) 0.71538(13) 0.14011(6) 0.0511(3) Uani 1.000000 .
F48 F 0.79531(13) 0.65182(13) -0.04661(6) 0.0487(3) Uani 1.000000 .
O22 O 0.68459(13) 0.72260(10) 0.31568(6) 0.0277(3) Uani 1.000000 .
F37 F 0.68627(16) 0.85363(13) 0.63335(6) 0.0541(3) Uani 1.000000 .
F38 F 0.92432(13) 0.85705(12) 0.42923(6) 0.0490(3) Uani 1.000000 .
F51 F 0.93840(15) 0.57846(14) -0.12367(6) 0.0572(4) Uani 1.000000 .
F62 F 0.26543(13) 0.64087(11) 0.31238(8) 0.0519(3) Uani 1.000000 .
F60 F 0.62146(13) 0.56631(11) 0.42789(8) 0.0518(3) Uani 1.000000 .
F39 F 1.07720(14) 0.92232(13) 0.55201(8) 0.0588(4) Uani 1.000000 .
O63 O 0.52537(15) 0.84161(12) 0.34717(7) 0.0366(3) Uani 1.000000 .
F76 F 0.44175(17) 0.38078(13) 0.43429(9) 0.0640(4) Uani 1.000000 .
N11 N 0.75486(15) 0.80551(12) 0.22590(7) 0.0261(3) Uani 1.000000 .
N8 N 0.80920(16) 0.92528(12) 0.17115(7) 0.0282(3) Uani 1.000000 .
F36 F 0.95887(16) 0.92303(13) 0.65475(7) 0.0611(4) Uani 1.000000 .
F59 F 0.08847(14) 0.45353(13) 0.31658(11) 0.0724(5) Uani 1.000000 .
F58 F 0.17159(17) 0.32127(13) 0.37751(10) 0.0712(5) Uani 1.000000 .
C3 C 0.72727(19) 0.93186(15) 0.06042(9) 0.0297(4) Uani 1.000000 .
C42 C 0.9606(2) 0.68727(15) 0.05076(9) 0.0309(4) Uani 1.000000 .
C2 C 0.83305(19) 0.96959(15) 0.11666(9) 0.0278(4) Uani 1.000000 .
C45 C 1.1095(2) 0.60835(16) -0.03153(10) 0.0350(4) Uani 1.000000 .
C12 C 0.80395(17) 0.82641(15) 0.17294(9) 0.0266(4) Uani 1.000000 .
C43 C 0.9161(2) 0.65021(16) -0.01667(10) 0.0332(4) Uani 1.000000 .
C41 C 1.0842(2) 0.68120(16) 0.07429(9) 0.0339(4) Uani 1.000000 .
C46 C 1.1591(2) 0.64259(16) 0.03566(10) 0.0339(4) Uani 1.000000 .
C23 C 0.58996(19) 0.84388(16) 0.05334(10) 0.0329(4) Uani 1.000000 .
H23 H 0.59450(19) 0.81950(16) 0.09407(10) 0.0395(5) Uiso 1.000000 R
C4 C 0.7504(2) 0.97983(17) 0.01011(10) 0.0337(4) Uani 1.000000 .
H4 H 0.6811(2) 0.95560(17) -0.02905(10) 0.0404(5) Uiso 1.000000 R
C7 C 0.95851(19) 1.05278(16) 0.12434(9) 0.0320(4) Uani 1.000000 .
C33 C 0.7197(2) 0.81718(16) 0.46394(9) 0.0327(4) Uani 1.000000 .
C44 C 0.9871(2) 0.61201(17) -0.05797(10) 0.0361(4) Uani 1.000000 .
C9 C 0.7502(2) 0.97663(16) 0.22065(10) 0.0354(4) Uani 1.000000 .
H9a H 0.8109(2) 1.05301(16) 0.24392(10) 0.0425(5) Uiso 1.000000 R
H9b H 0.6603(2) 0.97544(16) 0.20038(10) 0.0425(5) Uiso 1.000000 R
C6 C 0.9754(2) 1.09812(17) 0.07247(10) 0.0359(4) Uani 1.000000 .
H6 H 1.0588(2) 1.15464(17) 0.07584(10) 0.0431(5) Uiso 1.000000 R
C10 C 0.7386(2) 0.90445(15) 0.26629(9) 0.0333(4) Uani 1.000000 .
H10a H 0.6492(2) 0.88516(15) 0.27722(9) 0.0400(5) Uiso 1.000000 R
H10b H 0.8112(2) 0.94016(15) 0.30725(9) 0.0400(5) Uiso 1.000000 R
C55 C 0.4535(2) 0.61338(16) 0.37096(9) 0.0336(4) Uani 1.000000 .
C32 C 0.6664(2) 0.81943(17) 0.51853(10) 0.0346(4) Uani 1.000000 .
C34 C 0.8593(2) 0.85428(17) 0.47855(10) 0.0377(4) Uani 1.000000 .
C35 C 0.9418(2) 0.88907(18) 0.54092(11) 0.0432(5) Uani 1.000000 .
C14 C 0.5662(2) 0.58667(16) 0.19121(9) 0.0355(4) Uani 1.000000 .
C5 C 0.8724(2) 1.06211(18) 0.01594(10) 0.0378(4) Uani 1.000000 .
H5 H 0.8857(2) 1.09413(18) -0.01893(10) 0.0453(5) Uiso 1.000000 R
C15 C 0.5820(2) 0.56019(18) 0.12032(10) 0.0421(5) Uani 1.000000 .
H15a H 0.6130(18) 0.6279(2) 0.1075(3) 0.0632(7) Uiso 1.000000 GR
H15b H 0.6486(14) 0.5250(13) 0.1175(2) 0.0632(7) Uiso 1.000000 GR
H15c H 0.4944(5) 0.5108(12) 0.09086(15) 0.0632(7) Uiso 1.000000 GR
C30 C 0.8822(2) 0.88990(18) 0.59324(10) 0.0433(5) Uani 1.000000 .
C31 C 0.7444(2) 0.85472(18) 0.58226(10) 0.0403(5) Uani 1.000000 .
C26 C 1.0724(2) 1.08903(18) 0.18545(10) 0.0410(5) Uani 1.000000 .
H26 H 1.0295(2) 1.07337(18) 0.22208(10) 0.0492(6) Uiso 1.000000 R
C25 C 0.4764(2) 0.88918(19) 0.04770(13) 0.0451(5) Uani 1.000000 .
H25a H 0.4993(9) 0.9534(9) 0.0850(5) 0.0676(8) Uiso 1.000000 GR
H25b H 0.4660(13) 0.9100(15) 0.0069(5) 0.0676(8) Uiso 1.000000 GR
H25c H 0.3912(5) 0.8331(6) 0.0477(10) 0.0676(8) Uiso 1.000000 GR
C54 C 0.3146(2) 0.57886(18) 0.34320(11) 0.0398(5) Uani 1.000000 .
C64 C 0.4704(2) 0.92368(17) 0.36192(10) 0.0363(4) Uani 1.000000 .
C17 C 0.8705(2) 0.65526(17) 0.26633(10) 0.0345(4) Uani 1.000000 .
C24 C 0.5585(2) 0.74376(18) -0.00458(12) 0.0424(5) Uani 1.000000 .
H24a H 0.5542(19) 0.7652(3) -0.04532(15) 0.0636(7) Uiso 1.000000 GR
H24b H 0.6300(10) 0.7139(9) 0.0014(5) 0.0636(7) Uiso 1.000000 GR
H24c H 0.4711(9) 0.6881(6) -0.0068(6) 0.0636(7) Uiso 1.000000 GR
C20 C 0.8582(3) 0.5986(2) 0.32145(11) 0.0440(5) Uani 1.000000 .
H20a H 0.8577(19) 0.6496(5) 0.3612(3) 0.0660(8) Uiso 1.000000 GR
H20b H 0.7736(10) 0.5343(9) 0.3078(4) 0.0660(8) Uiso 1.000000 GR
H20c H 0.9355(10) 0.5757(14) 0.3303(6) 0.0660(8) Uiso 1.000000 GR
C18 C 0.8858(3) 0.5790(2) 0.20667(11) 0.0455(5) Uani 1.000000 .
H18a H 0.8095(11) 0.5086(6) 0.1937(6) 0.0682(8) Uiso 1.000000 GR
H18b H 0.886(2) 0.6120(7) 0.1703(3) 0.0682(8) Uiso 1.000000 GR
H18c H 0.9711(10) 0.5674(13) 0.2178(3) 0.0682(8) Uiso 1.000000 GR
C57 C 0.3988(3) 0.44544(19) 0.40406(12) 0.0460(5) Uani 1.000000 .
C19 C 0.9948(2) 0.7623(2) 0.28995(11) 0.0426(5) Uani 1.000000 .
H19a H 1.0060(11) 0.7952(8) 0.2538(3) 0.0639(7) Uiso 1.000000 GR
H19b H 0.9818(8) 0.8128(6) 0.3261(6) 0.0639(7) Uiso 1.000000 GR
H19c H 1.0759(4) 0.7471(3) 0.3050(9) 0.0639(7) Uiso 1.000000 GR
C53 C 0.2209(2) 0.48245(19) 0.34459(13) 0.0476(5) Uani 1.000000 .
C16 C 0.4532(2) 0.6337(2) 0.19311(11) 0.0443(5) Uani 1.000000 .
H16a H 0.4469(13) 0.6566(15) 0.23848(15) 0.0665(8) Uiso 1.000000 GR
H16b H 0.4744(10) 0.6968(10) 0.1754(9) 0.0665(8) Uiso 1.000000 GR
H16c H 0.3664(4) 0.5775(5) 0.1667(8) 0.0665(8) Uiso 1.000000 GR
C65 C 0.3799(2) 0.8994(2) 0.40887(11) 0.0435(5) Uani 1.000000 .
H65a H 0.3122(12) 0.8249(6) 0.3909(4) 0.0652(7) Uiso 1.000000 GR
H65b H 0.4353(3) 0.9061(15) 0.4514(3) 0.0652(7) Uiso 1.000000 GR
H65c H 0.3337(15) 0.9514(10) 0.4145(7) 0.0652(7) Uiso 1.000000 GR
C56 C 0.4884(2) 0.54210(18) 0.40031(11) 0.0386(4) Uani 1.000000 .
C21 C 0.5274(3) 0.48213(18) 0.21369(12) 0.0505(6) Uani 1.000000 .
H21a H 0.5954(11) 0.4489(9) 0.2088(9) 0.0757(9) Uiso 1.000000 GR
H21b H 0.524(2) 0.5005(3) 0.2598(3) 0.0757(9) Uiso 1.000000 GR
H21c H 0.4383(10) 0.4304(7) 0.1868(7) 0.0757(9) Uiso 1.000000 GR
C66 C 0.5861(3) 1.0333(2) 0.39260(14) 0.0524(6) Uani 1.000000 .
H66a H 0.6412(12) 1.0311(6) 0.4327(6) 0.0786(9) Uiso 1.000000 GR
H66b H 0.6427(12) 1.0489(8) 0.3616(4) 0.0786(9) Uiso 1.000000 GR
H66c H 0.5492(3) 1.0907(3) 0.4032(9) 0.0786(9) Uiso 1.000000 GR
C67 C 0.3863(3) 0.9211(2) 0.29697(12) 0.0543(6) Uani 1.000000 .
H67a H 0.4462(4) 0.9423(17) 0.2682(4) 0.0814(9) Uiso 1.000000 GR
H67b H 0.3193(14) 0.8471(5) 0.2759(5) 0.0814(9) Uiso 1.000000 GR
H67c H 0.3394(17) 0.9723(13) 0.30523(16) 0.0814(9) Uiso 1.000000 GR
C52 C 0.2632(3) 0.41537(19) 0.37522(14) 0.0497(6) Uani 1.000000 .
C28 C 1.1611(3) 1.0216(2) 0.17672(14) 0.0571(7) Uani 1.000000 .
H28a H 1.1045(4) 0.9437(2) 0.1649(11) 0.0857(10) Uiso 1.000000 GR
H28b H 1.2067(18) 1.0364(14) 0.1418(8) 0.0857(10) Uiso 1.000000 GR
H28c H 1.2291(15) 1.0411(13) 0.2178(4) 0.0857(10) Uiso 1.000000 GR
C27 C 1.1569(3) 1.2109(2) 0.20564(15) 0.0648(8) Uani 1.000000 .
H27a H 1.2095(19) 1.2276(4) 0.1733(6) 0.0973(12) Uiso 1.000000 GR
H27b H 1.0968(3) 1.2522(2) 0.2079(12) 0.0973(12) Uiso 1.000000 GR
H27c H 1.2190(17) 1.2311(4) 0.2487(5) 0.0973(12) 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
C12 Cu1 C42 171.92(8) . . ?
N11 P13 O22 103.94(7) . . ?
C14 P13 O22 109.31(8) . . ?
C14 P13 N11 107.53(8) . . ?
C17 P13 O22 107.18(8) . . ?
C17 P13 N11 110.43(9) . . ?
C17 P13 C14 117.61(10) . . ?
O63 Al29 O22 104.36(7) . . ?
C33 Al29 O22 107.99(7) . . ?
C33 Al29 O63 116.47(8) . . ?
C55 Al29 O22 104.78(7) . . ?
C55 Al29 O63 114.13(8) . . ?
C55 Al29 C33 108.24(8) . . ?
Al29 O22 P13 160.13(9) . . ?
C64 O63 Al29 147.55(13) . . ?
C12 N11 P13 129.18(13) . . ?
C10 N11 P13 119.51(12) . . ?
C10 N11 C12 111.28(15) . . ?
C12 N8 C2 124.45(15) . . ?
C9 N8 C2 119.51(14) . . ?
C9 N8 C12 113.92(15) . . ?
C23 C3 C2 122.90(17) . . ?
C4 C3 C2 117.10(17) . . ?
C4 C3 C23 119.99(17) . . ?
C43 C42 Cu1 126.28(15) . . ?
C41 C42 Cu1 120.11(14) . . ?
C41 C42 C43 113.57(17) . . ?
C3 C2 N8 118.24(16) . . ?
C7 C2 N8 118.37(16) . . ?
C7 C2 C3 123.28(17) . . ?
C46 C45 F49 119.36(18) . . ?
C44 C45 F49 121.19(19) . . ?
C44 C45 C46 119.45(18) . . ?
N11 C12 Cu1 133.31(13) . . ?
N8 C12 Cu1 118.76(13) . . ?
N8 C12 N11 107.79(15) . . ?
C42 C43 F48 119.82(17) . . ?
C44 C43 F48 115.71(18) . . ?
C44 C43 C42 124.46(19) . . ?
C42 C41 F47 119.56(17) . . ?
C46 C41 F47 115.78(18) . . ?
C46 C41 C42 124.66(18) . . ?
C45 C46 F50 119.10(18) . . ?
C41 C46 F50 122.15(18) . . ?
C41 C46 C45 118.75(18) . . ?
H23 C23 C3 107.53(10) . . ?
C25 C23 C3 111.32(16) . . ?
C25 C23 H23 107.53(13) . . ?
C24 C23 C3 111.67(17) . . ?
C24 C23 H23 107.53(12) . . ?
C24 C23 C25 111.03(18) . . ?
H4 C4 C3 119.36(11) . . ?
C5 C4 C3 121.29(18) . . ?
C5 C4 H4 119.36(12) . . ?
C6 C7 C2 116.98(17) . . ?
C26 C7 C2 121.60(18) . . ?
C26 C7 C6 121.38(18) . . ?
C32 C33 Al29 118.80(15) . . ?
C34 C33 Al29 127.38(15) . . ?
C34 C33 C32 113.76(18) . . ?
C45 C44 F51 119.54(18) . . ?
C43 C44 F51 121.37(19) . . ?
C43 C44 C45 119.09(18) . . ?
H9a C9 N8 111.32(10) . . ?
H9b C9 N8 111.32(10) . . ?
H9b C9 H9a 109.2 . . ?
C10 C9 N8 102.24(15) . . ?
C10 C9 H9a 111.32(11) . . ?
C10 C9 H9b 111.32(12) . . ?
H6 C6 C7 119.47(12) . . ?
C5 C6 C7 121.05(19) . . ?
C5 C6 H6 119.47(12) . . ?
C9 C10 N11 102.06(14) . . ?
H10a C10 N11 111.36(10) . . ?
H10a C10 C9 111.36(11) . . ?
H10b C10 N11 111.36(10) . . ?
H10b C10 C9 111.36(11) . . ?
H10b C10 H10a 109.2 . . ?
C54 C55 Al29 124.87(15) . . ?
C56 C55 Al29 121.15(15) . . ?
C56 C55 C54 113.86(19) . . ?
C33 C32 F40 119.36(17) . . ?
C31 C32 F40 116.71(18) . . ?
C31 C32 C33 123.9(2) . . ?
C33 C34 F38 119.57(18) . . ?
C35 C34 F38 115.6(2) . . ?
C35 C34 C33 124.8(2) . . ?
C34 C35 F39 122.1(2) . . ?
C30 C35 F39 119.4(2) . . ?
C30 C35 C34 118.5(2) . . ?
C15 C14 P13 114.00(14) . . ?
C16 C14 P13 106.08(14) . . ?
C16 C14 C15 108.39(18) . . ?
C21 C14 P13 108.68(15) . . ?
C21 C14 C15 110.00(18) . . ?
C21 C14 C16 109.57(19) . . ?
C6 C5 C4 120.30(18) . . ?
H5 C5 C4 119.85(12) . . ?
H5 C5 C6 119.85(12) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C35 C30 F36 120.4(2) . . ?
C31 C30 F36 119.9(2) . . ?
C31 C30 C35 119.74(19) . . ?
C32 C31 F37 121.1(2) . . ?
C30 C31 F37 119.63(19) . . ?
C30 C31 C32 119.3(2) . . ?
H26 C26 C7 107.25(11) . . ?
C28 C26 C7 110.20(18) . . ?
C28 C26 H26 107.25(14) . . ?
C27 C26 C7 113.40(19) . . ?
C27 C26 H26 107.25(16) . . ?
C27 C26 C28 111.2(2) . . ?
H25a C25 C23 109.5 . . ?
H25b C25 C23 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C23 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C55 C54 F62 120.38(19) . . ?
C53 C54 F62 116.1(2) . . ?
C53 C54 C55 123.6(2) . . ?
C65 C64 O63 110.16(17) . . ?
C66 C64 O63 108.78(17) . . ?
C66 C64 C65 110.14(19) . . ?
C67 C64 O63 106.50(17) . . ?
C67 C64 C65 109.88(19) . . ?
C67 C64 C66 111.3(2) . . ?
C20 C17 P13 106.71(14) . . ?
C18 C17 P13 113.91(15) . . ?
C18 C17 C20 109.03(17) . . ?
C19 C17 P13 107.65(14) . . ?
C19 C17 C20 109.78(18) . . ?
C19 C17 C18 109.68(18) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H20a C20 C17 109.5 . . ?
H20b C20 C17 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C17 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C56 C57 F76 121.1(2) . . ?
C52 C57 F76 120.5(2) . . ?
C52 C57 C56 118.4(2) . . ?
H19a C19 C17 109.5 . . ?
H19b C19 C17 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C17 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C54 C53 F59 120.7(2) . . ?
C52 C53 F59 120.0(2) . . ?
C52 C53 C54 119.3(2) . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H65a C65 C64 109.5 . . ?
H65b C65 C64 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 C64 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
C55 C56 F60 118.99(19) . . ?
C57 C56 F60 115.96(19) . . ?
C57 C56 C55 125.1(2) . . ?
H21a C21 C14 109.5 . . ?
H21b C21 C14 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C14 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H66a C66 C64 109.5 . . ?
H66b C66 C64 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 C64 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
H67a C67 C64 109.5 . . ?
H67b C67 C64 109.5 . . ?
H67b C67 H67a 109.5 . . ?
H67c C67 C64 109.5 . . ?
H67c C67 H67a 109.5 . . ?
H67c C67 H67b 109.5 . . ?
C57 C52 F58 120.5(2) . . ?
C53 C52 F58 119.7(2) . . ?
C53 C52 C57 119.8(2) . . ?
H28a C28 C26 109.5 . . ?
H28b C28 C26 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C26 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 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
Cu1 C42 1.9207(19) . ?
Cu1 C12 1.9084(18) . ?
P13 O22 1.5158(13) . ?
P13 N11 1.6898(15) . ?
P13 C14 1.834(2) . ?
P13 C17 1.8465(19) . ?
Al29 O22 1.8030(13) . ?
Al29 O63 1.6924(14) . ?
Al29 C33 2.013(2) . ?
Al29 C55 1.991(2) . ?
F40 C32 1.352(2) . ?
F49 C45 1.343(2) . ?
F50 C46 1.344(2) . ?
F47 C41 1.364(2) . ?
F48 C43 1.364(2) . ?
F37 C31 1.347(3) . ?
F38 C34 1.359(2) . ?
F51 C44 1.351(2) . ?
F62 C54 1.353(3) . ?
F60 C56 1.361(3) . ?
F39 C35 1.340(3) . ?
O63 C64 1.416(2) . ?
F76 C57 1.343(3) . ?
N11 C12 1.373(2) . ?
N11 C10 1.507(2) . ?
N8 C2 1.447(2) . ?
N8 C12 1.325(2) . ?
N8 C9 1.482(2) . ?
F36 C30 1.343(2) . ?
F59 C53 1.346(3) . ?
F58 C52 1.347(3) . ?
C3 C2 1.397(3) . ?
C3 C23 1.525(3) . ?
C3 C4 1.390(3) . ?
C42 C43 1.381(3) . ?
C42 C41 1.380(3) . ?
C2 C7 1.405(3) . ?
C45 C46 1.381(3) . ?
C45 C44 1.369(3) . ?
C43 C44 1.382(3) . ?
C41 C46 1.380(3) . ?
C23 H23 1.0000 . ?
C23 C25 1.530(3) . ?
C23 C24 1.533(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C7 C6 1.392(3) . ?
C7 C26 1.518(3) . ?
C33 C32 1.384(3) . ?
C33 C34 1.377(3) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C9 C10 1.515(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C55 C54 1.398(3) . ?
C55 C56 1.372(3) . ?
C32 C31 1.385(3) . ?
C34 C35 1.380(3) . ?
C35 C30 1.380(3) . ?
C14 C15 1.541(3) . ?
C14 C16 1.542(3) . ?
C14 C21 1.539(3) . ?
C5 H5 0.9500 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C30 C31 1.364(3) . ?
C26 H26 1.0000 . ?
C26 C28 1.521(4) . ?
C26 C27 1.523(3) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C54 C53 1.372(3) . ?
C64 C65 1.522(3) . ?
C64 C66 1.518(3) . ?
C64 C67 1.530(3) . ?
C17 C20 1.543(3) . ?
C17 C18 1.532(3) . ?
C17 C19 1.533(3) . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C57 C56 1.374(3) . ?
C57 C52 1.378(4) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C53 C52 1.373(4) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C65 H65a 0.9800 . ?
C65 H65b 0.9800 . ?
C65 H65c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C66 H66a 0.9800 . ?
C66 H66b 0.9800 . ?
C66 H66c 0.9800 . ?
C67 H67a 0.9800 . ?
C67 H67b 0.9800 . ?
C67 H67c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
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 0.000 0.500 0.500 598.3 152.1 ?
