#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:19:50 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134984.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_4134984
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_absolute_configuration unk
_chemical_formula_moiety         'Br6 Cu4, C34 H50 Al Br N4 O2 P2, 2(C6 H6)'
_chemical_formula_sum            'C46 H62 Al Br7 Cu4 N4 O2 P2'
_chemical_formula_weight         1605.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_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                90
_cell_angle_beta                 91.8940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.64470(10)
_cell_length_b                   17.08400(10)
_cell_length_c                   13.26670(10)
_cell_measurement_reflns_used    60943
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      76.9360
_cell_measurement_theta_min      3.4920
_cell_volume                     2864.33(4)
_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 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     29.00  55.00   0.50    1.68    --   49.59  77.00 -90.00   52
  2  ω     38.00  64.00   0.50    1.68    --   60.00  80.00-100.69   52
  3  ω     47.00  79.00   0.50    1.68    --   66.50  77.00-103.03   64
  4  ω     85.00 121.00   0.50    1.68    --   49.59  77.00 -90.00   72
  5  ω     74.00  99.00   0.50    1.68    --   49.59 140.00 -38.00   50
  6  ω     75.00 100.00   0.50    1.68    --   66.50 140.00 -38.00   50
  7  ω    103.00 128.00   0.50    1.68    --   56.00  77.00  23.72   50
  8  ω     71.00  96.00   0.50    1.68    --   49.59 129.00 148.00   50
  9  ω     45.00  71.00   0.50    1.68    --   66.50  79.00 -74.64   52
 10  ω     46.00  73.00   0.50    1.68    --   66.50  77.00 -30.00   54
 11  ω     46.00  95.00   0.50    1.68    --   66.50  77.00   0.00   98
 12  ω     45.00  73.00   0.50    1.68    --   66.50  79.00  70.18   56
 13  ω     47.00  81.00   0.50    1.68    --   66.50  77.00  90.00   68
 14  ω     79.00 104.00   0.50    1.68    --   66.50 129.00 148.00   50
 15  ω     36.00  92.00   0.50    1.68    --   56.00  79.00 167.01  112
 16  ω     36.00  75.00   0.50    1.68    --   56.00  75.00 131.26   78
 17  ω     46.00  72.00   0.50    1.68    --   66.50  77.00 150.00   52
 18  ω     46.00  76.00   0.50    1.68    --   66.50  77.00 120.00   60
 19  ω     46.00  71.00   0.50    1.68    --   66.50  77.00 176.14   50
 20  ω     30.00  62.00   0.50    1.68    --   52.00  81.00  88.28   64
 21  ω     33.00  59.00   0.50    1.68    --   56.00  82.00 136.26   52
 22  ω     11.00  36.00   0.50    1.68    --   40.00  94.00 120.49   50
 23  ω      2.00  27.00   0.50    1.68    --   32.00  96.00  31.04   50
 24  ω     30.00  62.00   0.50    1.68    --   52.00  83.00  46.26   64
 25  ω     48.00  79.00   0.50    1.68    --   66.50  77.00  30.00   62
 26  ω     35.00  61.00   0.50    1.68    --   56.00  77.00  23.72   52
 27  ω     46.00  73.00   0.50    1.68    --   66.50  78.00  45.93   54
 28  ω     33.00  80.00   0.50    1.68    --   56.00  82.00 -22.02   94
 29  ω     47.00  73.00   0.50    1.68    --   66.50  77.00 -60.00   52
 30  ω     47.00  74.00   0.50    1.68    --   66.50  77.00-139.74   54
 31  ω     44.00  70.00   0.50    1.68    --   64.00  75.00-163.81   52
 32  ω     44.00  76.00   0.50    1.68    --   66.50  82.00-168.92   64
 33  ω     19.00  45.00   0.50    1.68    --   44.00  89.00-140.97   52
 34  ω     -4.00  28.00   0.50    1.68    --   24.00  97.00 -51.38   64
 35  ω     17.00  42.00   0.50    1.68    --   44.00  91.00 -47.48   50
 36  ω    -14.00  19.00   0.50    1.68    --   16.00  99.00-139.38   66
 37  ω    -35.00  -7.00   0.50    1.68    --    8.00 120.00-126.64   56
 38  ω    -16.00  10.00   0.50    1.68    --   16.00 102.00   9.68   52
 39  ω    -17.00  15.00   0.50    1.68    --   16.00 102.00 114.52   64
 40  ω    -57.00 -32.00   0.50    1.68    --  -53.09 129.00 148.00   50
 41  ω   -112.00 -35.00   0.50    1.68    -- -105.75 125.00 120.00  154
 42  ω    -81.00 -54.00   0.50    1.68    --  -53.09 140.00 -38.00   54
 43  ω   -106.00 -61.00   0.50    1.68    -- -105.75 125.00  30.00   90
 44  ω    -83.00 -35.00   0.50    1.68    -- -105.75 125.00 -30.00   96
 45  ω   -104.00 -34.00   0.50    1.68    -- -105.75  37.00-150.00  140
 46  ω    -82.00 -56.00   0.50    1.68    --  -76.00 -75.00-172.84   52
 47  ω    -83.00 -57.00   0.50    1.68    --  -80.00 -82.00-119.35   52
 48  ω    -85.00 -58.00   0.50    1.68    --  -80.00 -82.00 -85.28   54
 49  ω    -80.00 -54.00   0.50    1.68    --  -76.00 -82.00 -44.57   52
 50  ω    -89.00 -54.00   0.50    1.68    --  -76.00 -79.00-108.40   70
 51  ω    -90.00 -57.00   0.50    1.68    --  -80.00 -83.00 -55.19   66
 52  ω    -87.00 -61.00   0.50    1.68    --  -84.00 -82.00   1.17   52
 53  ω   -101.00 -75.00   0.50    1.68    --  -53.09-129.00  75.00   52
 54  ω   -100.00 -57.00   0.50    1.68    --  -80.00 -82.00 100.78   86
 55  ω    -87.00 -53.00   0.50    1.68    --  -76.00 -83.00 176.84   68
 56  ω    -91.00 -64.00   0.50    1.68    --  -84.00 -74.00 141.70   54
 57  ω    -95.00 -69.00   0.50    1.68    --  -92.00 -83.00 148.36   52
 58  ω    -90.00 -64.00   0.50    1.68    --  -84.00 -74.00  70.91   52
 59  ω    -94.00 -65.00   0.50    1.68    --  -84.00 -72.00  32.02   58
 60  ω    -94.00 -68.00   0.50    1.68    --  -88.00 -74.00  65.57   52
 61  ω   -107.00 -68.00   0.50    1.68    --  -88.00 -75.00   9.08   78
 62  ω    -90.00 -64.00   0.50    1.68    --  -84.00 -74.00 -75.79   52
 63  ω    -99.00 -69.00   0.50    1.68    --  -88.00 -72.00 -95.24   60
 64  ω   -101.00 -75.00   0.50    1.68    --  -92.00 -73.00-105.34   52
 65  ω   -104.00 -75.00   0.50    1.68    --  -96.00 -77.00 -44.96   58
 66  ω   -105.00 -79.00   0.50    1.68    --  -96.00 -67.00 -37.57   52
 67  ω   -100.00 -72.00   0.50    1.68    --  -92.00 -74.00  37.13   56
 68  ω   -107.00 -76.00   0.50    1.68    --  -92.00 -66.00 107.05   62
 69  ω   -104.00 -73.00   0.50    1.68    --  -92.00 -72.00 167.85   62
 70  ω   -123.00 -84.00   0.50    1.68    -- -105.75-129.00  75.00   78
 71  ω   -104.00 -72.00   0.50    1.68    --  -92.00 -74.00  61.74   64
 72  ω   -115.00 -77.00   0.50    1.68    --  -92.00 -63.00  78.02   76
 73  ω   -118.00 -76.00   0.50    1.68    --  -96.00 -75.00  59.36   84
 74  ω   -146.00-120.00   0.50    1.68    --  -92.00 -66.00 107.05   52
 75  ω   -137.00 -76.00   0.50    1.68    --  -92.00 -66.00 155.12  122
 76  ω   -159.00 -68.00   0.50    1.68    --  -88.00 -74.00  20.72  182
 77  ω   -100.00 -74.00   0.50    1.68    --  -53.09-140.00 -97.00   52
 78  ω   -108.00 -77.00   0.50    1.68    -- -105.75-140.00 -97.00   62
 79  ω   -135.00 -75.00   0.50    1.68    --  -92.00 -68.00-127.05  120
 80  ω   -158.00-114.00   0.50    1.68    --  -88.00 -72.00 -95.24   88
 81  ω   -159.00 -65.00   0.50    1.68    --  -88.00 -82.00-156.17  188
 82  ω   -163.00 -72.00   0.50    1.68    --  -92.00 -74.00-170.61  182
 83  ω   -163.00 -72.00   0.50    1.68    --  -92.00 -74.00-133.25  182
 84  ω   -163.00 -72.00   0.50    1.68    --  -92.00 -76.00  -0.77  182
 85  ω   -152.00 -73.00   0.50    1.68    --  -92.00 -72.00 153.63  158
 86  ω   -160.00-107.00   0.50    1.68    --  -88.00 -74.00  65.57  106
 87  ω   -162.00-120.00   0.50    1.68    --  -92.00 -83.00 148.36   84
 88  ω   -162.00-131.00   0.50    1.68    --  -92.00 -63.00  78.02   62
 89  ω   -158.00 -75.00   0.50    1.68    --  -96.00 -77.00 137.31  166
 90  ω   -165.00 -79.00   0.50    1.68    --  -96.00 -67.00 102.12  172
 91  ω   -168.00 -80.00   0.50    1.68    --  -96.00 -66.00 -20.56  176
 92  ω   -167.00-124.00   0.50    1.68    --  -96.00 -75.00  59.36   86
 93  ω   -176.00-116.00   0.50    1.68    -- -105.75 -99.00  90.00  120
 94  ω   -171.00 -83.00   0.50    1.68    -- -105.75 -81.00 -56.65  176
 95  ω   -174.00 -85.00   0.50    1.68    -- -105.75 -76.00 -77.99  178
 96  ω   -108.00 -47.00   0.50    1.68    -- -105.75  57.00-180.00  122
 97  ω   -126.00 -62.00   0.50    1.68    -- -105.75 140.00 -38.00  128
 98  ω   -125.00 -43.00   0.50    1.68    -- -105.75  77.00   0.00  164
 99  ω   -117.00 -46.00   0.50    1.68    -- -105.75  57.00   0.00  142
100  ω   -119.00 -56.00   0.50    1.68    -- -105.75 129.00 148.00  126
101  ω     24.00  93.00   0.50    1.68    --   49.59-129.00  75.00  138
102  ω     39.00  64.00   0.50    1.68    --   66.50-129.00  75.00   50
103  ω     37.00  62.00   0.50    1.68    --   49.59-140.00 -97.00   50
104  ω     59.00 113.00   0.50    1.68    --   66.50-140.00 -97.00  108
;
_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      0.1127643000
_diffrn_orient_matrix_UB_12      -0.0331365000
_diffrn_orient_matrix_UB_13      0.0148144000
_diffrn_orient_matrix_UB_21      0.0440546000
_diffrn_orient_matrix_UB_22      0.0838069000
_diffrn_orient_matrix_UB_23      0.0102482000
_diffrn_orient_matrix_UB_31      -0.0144778000
_diffrn_orient_matrix_UB_32      -0.0031603000
_diffrn_orient_matrix_UB_33      0.1147540000
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            92905
_diffrn_reflns_theta_full        68.2503
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.50
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57440
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.8613
_exptl_crystal_description       block
_exptl_crystal_F_000             1550.5747
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3604
_refine_diff_density_min         -0.8349
_refine_diff_density_rms         0.0631
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             12.6378
_refine_ls_goodness_of_fit_ref   1.0429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0429
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+1.4409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                10285
_reflns_number_total             10450
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja0c03252_si_002.cif
_cod_data_source_block           15c
_cod_depositor_comments
'Adding full bibliography for 4134972--4134984.cif.'
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               4134984
_chemical_oxdiff_formula         'C21 H34 Cu1 Br3 P1 O2 Al1 N2'
_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:
 C11(H11), C10(H10), C18(H18), C23(H23), C55(H55), C17(H17), C26(H26),
 C38(H38), C41(H41), C25(H25), C24(H24), C58(H58), C56(H56), C27(H27), C42(H42),
  C59(H59), C57(H57), C39(H39), C40(H40), C61(H61), C60(H60), C63(H63),
 C64(H64), C62(H62), C65(H65), C66(H66)
3.b Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C46(H46a,H46b,
 H46c), C35(H35a,H35b,H35c), C30(H30a,H30b,H30c), C32(H32a,H32b,H32c), C45(H45a,
 H45b,H45c), C31(H31a,H31b,H31c), C50(H50a,H50b,H50c), C36(H36a,H36b,H36c),
 C68(H68a,H68b,H68c)
;
_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 2.005
_oxdiff_exptl_absorpt_empirical_full_min 0.656
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-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 0.06917(3) -0.025463(14) 0.89457(3) 0.03404(8) Uani 1.000000 .
Br2 Br 0.36580(3) 0.228819(14) 0.79635(3) 0.03341(8) Uani 1.000000 .
Br3 Br 0.04104(3) 0.211941(14) 0.79962(3) 0.03447(9) Uani 1.000000 .
Br4 Br 0.22204(3) 0.161829(15) 1.05847(3) 0.03694(9) Uani 1.000000 .
Br5 Br 0.38450(3) -0.003684(14) 0.88759(3) 0.03787(9) Uani 1.000000 .
Br6 Br 0.20175(3) 0.060139(14) 0.63199(3) 0.03719(9) Uani 1.000000 .
Br28 Br 0.54470(3) 0.598805(14) 0.71317(3) 0.03500(8) Uani 1.000000 .
Cu51 Cu 0.10476(4) 0.08082(2) 0.78464(4) 0.03304(12) Uani 1.000000 .
Cu52 Cu 0.20964(4) 0.20383(2) 0.88817(4) 0.03010(11) Uani 1.000000 .
Cu53 Cu 0.22311(4) 0.05071(2) 0.95109(4) 0.03627(12) Uani 1.000000 .
Cu54 Cu 0.31447(4) 0.09484(2) 0.77561(4) 0.03388(12) Uani 1.000000 .
P13 P 0.27141(7) 0.68180(4) 0.87533(6) 0.02478(16) Uani 1.000000 .
P20 P 0.30554(6) 0.55986(4) 0.47579(6) 0.02381(15) Uani 1.000000 .
Al1 Al 0.36434(7) 0.61420(5) 0.68700(7) 0.02453(19) Uani 1.000000 .
O14 O 0.31390(17) 0.61226(12) 0.81850(17) 0.0250(4) Uani 1.000000 .
O21 O 0.35028(17) 0.62229(12) 0.54579(17) 0.0264(5) Uani 1.000000 .
N12 N 0.2748(2) 0.75307(14) 0.7837(2) 0.0237(5) Uani 1.000000 .
N9 N 0.3266(2) 0.79924(15) 0.6434(2) 0.0256(5) Uani 1.000000 .
N16 N 0.2683(2) 0.44001(15) 0.7095(2) 0.0258(6) Uani 1.000000 .
N19 N 0.2836(2) 0.48480(15) 0.5594(2) 0.0252(5) Uani 1.000000 .
C11 C 0.2493(3) 0.83215(18) 0.7845(3) 0.0292(7) Uani 1.000000 .
H11 H 0.2160(3) 0.86012(18) 0.8366(3) 0.0351(8) Uiso 1.000000 R
C10 C 0.2817(3) 0.86123(19) 0.6953(3) 0.0292(7) Uani 1.000000 .
H10 H 0.2751(3) 0.91380(19) 0.6726(3) 0.0351(8) Uiso 1.000000 R
C18 C 0.2372(3) 0.41084(18) 0.5492(3) 0.0281(7) Uani 1.000000 .
H18 H 0.2162(3) 0.38556(18) 0.4880(3) 0.0338(8) Uiso 1.000000 R
C15 C 0.3014(2) 0.50326(18) 0.6592(2) 0.0248(6) Uani 1.000000 .
C23 C 0.1815(3) 0.40176(19) 0.8627(3) 0.0326(7) Uani 1.000000 .
H23 H 0.1175(3) 0.39538(19) 0.8242(3) 0.0391(9) Uiso 1.000000 R
C8 C 0.3230(2) 0.73239(17) 0.6969(2) 0.0227(6) Uani 1.000000 .
C55 C 0.1746(3) 1.0245(2) 0.2656(3) 0.0424(9) Uani 1.000000 .
H55 H 0.2108(3) 1.0709(2) 0.2478(3) 0.0509(11) Uiso 1.000000 R
C37 C 0.3732(3) 0.81013(18) 0.5470(3) 0.0264(6) Uani 1.000000 .
C17 C 0.2284(3) 0.38268(18) 0.6426(3) 0.0275(7) Uani 1.000000 .
H17 H 0.2003(3) 0.33317(18) 0.6604(3) 0.0330(8) Uiso 1.000000 R
C22 C 0.2718(3) 0.42802(18) 0.8173(3) 0.0275(7) Uani 1.000000 .
C26 C 0.3684(3) 0.4235(2) 0.9742(3) 0.0411(9) Uani 1.000000 .
H26 H 0.4318(3) 0.4316(2) 1.0133(3) 0.0493(11) Uiso 1.000000 R
C47 C 0.1333(3) 0.6672(2) 0.9039(3) 0.0355(8) Uani 1.000000 .
C38 C 0.3219(3) 0.8563(2) 0.4767(3) 0.0338(7) Uani 1.000000 .
H38 H 0.2557(3) 0.8794(2) 0.4910(3) 0.0406(9) Uiso 1.000000 R
C44 C 0.4625(3) 0.7475(2) 0.9260(3) 0.0435(9) Uani 1.000000 .
H44a H 0.4890(16) 0.7107(8) 0.8761(18) 0.0652(14) Uiso 1.000000 GR
H44b H 0.4422(7) 0.7967(10) 0.893(2) 0.0652(14) Uiso 1.000000 GR
H44c H 0.5180(10) 0.7578(18) 0.9776(5) 0.0652(14) Uiso 1.000000 GR
C41 C 0.5153(3) 0.7891(2) 0.4358(3) 0.0354(8) Uani 1.000000 .
H41 H 0.5812(3) 0.7656(2) 0.4212(3) 0.0425(9) Uiso 1.000000 R
C25 C 0.2796(4) 0.3955(2) 1.0205(3) 0.0458(10) Uani 1.000000 .
H25 H 0.2828(4) 0.3834(2) 1.0904(3) 0.0550(12) Uiso 1.000000 R
C24 C 0.1853(3) 0.3849(2) 0.9647(3) 0.0399(9) Uani 1.000000 .
H24 H 0.1240(3) 0.3661(2) 0.9965(3) 0.0479(10) Uiso 1.000000 R
C58 C 0.0699(3) 0.8889(2) 0.3170(3) 0.0378(8) Uani 1.000000 .
H58 H 0.0338(3) 0.8424(2) 0.3350(3) 0.0454(10) Uiso 1.000000 R
C33 C 0.1757(3) 0.5907(2) 0.4258(3) 0.0366(8) Uani 1.000000 .
C56 C 0.1357(3) 1.0169(2) 0.3600(3) 0.0410(9) Uani 1.000000 .
H56 H 0.1446(3) 1.0582(2) 0.4075(3) 0.0492(10) Uiso 1.000000 R
C27 C 0.3665(3) 0.43997(19) 0.8715(3) 0.0333(8) Uani 1.000000 .
H27 H 0.4276(3) 0.45871(19) 0.8395(3) 0.0399(9) Uiso 1.000000 R
C29 C 0.4029(3) 0.5271(2) 0.3860(3) 0.0347(8) Uani 1.000000 .
C42 C 0.4712(3) 0.77619(19) 0.5286(3) 0.0308(7) Uani 1.000000 .
H42 H 0.5067(3) 0.74506(19) 0.5784(3) 0.0369(8) Uiso 1.000000 R
C59 C 0.1092(3) 0.8968(2) 0.2213(3) 0.0431(9) Uani 1.000000 .
H59 H 0.1005(3) 0.8557(2) 0.1734(3) 0.0518(11) Uiso 1.000000 R
C57 C 0.0834(3) 0.9490(2) 0.3866(3) 0.0372(8) Uani 1.000000 .
H57 H 0.0567(3) 0.9437(2) 0.4524(3) 0.0446(10) Uiso 1.000000 R
C48 C 0.0765(3) 0.7438(2) 0.9313(3) 0.0412(9) Uani 1.000000 .
H48a H 0.1154(14) 0.7695(9) 0.9873(16) 0.0618(13) Uiso 1.000000 GR
H48b H 0.074(2) 0.7787(8) 0.8727(8) 0.0618(13) Uiso 1.000000 GR
H48c H 0.0044(9) 0.7319(3) 0.952(2) 0.0618(13) Uiso 1.000000 GR
C49 C 0.1285(4) 0.6081(2) 0.9910(4) 0.0529(11) Uani 1.000000 .
H49a H 0.169(2) 0.5613(9) 0.9745(13) 0.0793(17) Uiso 1.000000 GR
H49b H 0.158(3) 0.6318(8) 1.0529(7) 0.0793(17) Uiso 1.000000 GR
H49c H 0.0547(5) 0.5934(17) 1.0012(19) 0.0793(17) Uiso 1.000000 GR
C43 C 0.3660(3) 0.7121(2) 0.9756(3) 0.0358(8) Uani 1.000000 .
C46 C 0.4003(4) 0.6366(2) 1.0311(3) 0.0530(11) Uani 1.000000 .
H46a H 0.3392(7) 0.6135(11) 1.064(2) 0.0794(17) Uiso 1.000000 GR
H46b H 0.428(3) 0.5992(8) 0.9827(6) 0.0794(17) Uiso 1.000000 GR
H46c H 0.455(2) 0.6489(4) 1.0824(19) 0.0794(17) Uiso 1.000000 GR
C39 C 0.3675(3) 0.8691(2) 0.3836(3) 0.0412(9) Uani 1.000000 .
H39 H 0.3324(3) 0.9007(2) 0.3339(3) 0.0494(10) Uiso 1.000000 R
C35 C 0.1854(4) 0.6730(2) 0.3826(4) 0.0522(11) Uani 1.000000 .
H35a H 0.219(3) 0.7074(6) 0.4334(10) 0.0783(17) Uiso 1.000000 GR
H35b H 0.229(2) 0.6714(4) 0.3228(17) 0.0783(17) Uiso 1.000000 GR
H35c H 0.1149(4) 0.6930(9) 0.364(3) 0.0783(17) Uiso 1.000000 GR
C40 C 0.4644(3) 0.8355(2) 0.3646(3) 0.0404(8) Uani 1.000000 .
H40 H 0.4961(3) 0.8445(2) 0.3018(3) 0.0485(10) Uiso 1.000000 R
C30 C 0.5076(3) 0.5213(3) 0.4467(4) 0.0524(11) Uani 1.000000 .
H30a H 0.5285(15) 0.5734(4) 0.471(2) 0.0786(17) Uiso 1.000000 GR
H30b H 0.4989(9) 0.4864(17) 0.5044(16) 0.0786(17) Uiso 1.000000 GR
H30c H 0.5624(8) 0.500(2) 0.4036(9) 0.0786(17) Uiso 1.000000 GR
C61 C 0.2049(4) 0.2573(3) 0.3232(4) 0.0590(13) Uani 1.000000 .
H61 H 0.2642(4) 0.2452(3) 0.2839(4) 0.0708(16) Uiso 1.000000 R
C32 C 0.4083(4) 0.5892(3) 0.3035(3) 0.0537(11) Uani 1.000000 .
H32a H 0.3436(14) 0.5871(15) 0.2607(17) 0.0806(16) Uiso 1.000000 GR
H32b H 0.415(3) 0.6411(3) 0.3344(3) 0.0806(16) Uiso 1.000000 GR
H32c H 0.4697(17) 0.5791(13) 0.2623(18) 0.0806(16) Uiso 1.000000 GR
C45 C 0.3201(4) 0.7723(2) 1.0490(3) 0.0500(10) Uani 1.000000 .
H45a H 0.298(3) 0.8193(9) 1.0115(5) 0.0750(15) Uiso 1.000000 GR
H45b H 0.2590(18) 0.7495(8) 1.082(2) 0.0750(15) Uiso 1.000000 GR
H45c H 0.3743(10) 0.7865(16) 1.1003(16) 0.0750(15) Uiso 1.000000 GR
C60 C 0.1614(3) 0.9649(3) 0.1961(3) 0.0450(9) Uani 1.000000 .
H60 H 0.1882(3) 0.9707(3) 0.1305(3) 0.0540(11) Uiso 1.000000 R
C63 C 0.0393(4) 0.3241(2) 0.3419(4) 0.0524(11) Uani 1.000000 .
H63 H -0.0143(4) 0.3583(2) 0.3160(4) 0.0629(13) Uiso 1.000000 R
C31 C 0.3751(4) 0.4466(2) 0.3399(4) 0.0504(11) Uani 1.000000 .
H31a H 0.379(3) 0.4066(4) 0.3927(6) 0.0756(16) Uiso 1.000000 GR
H31b H 0.3032(11) 0.4481(7) 0.310(2) 0.0756(16) Uiso 1.000000 GR
H31c H 0.4253(18) 0.4340(10) 0.2875(19) 0.0756(16) Uiso 1.000000 GR
C64 C 0.0310(4) 0.2916(2) 0.4369(4) 0.0491(10) Uani 1.000000 .
H64 H -0.0286(4) 0.3028(2) 0.4762(4) 0.0589(13) Uiso 1.000000 R
C62 C 0.1264(5) 0.3066(3) 0.2846(4) 0.0633(14) Uani 1.000000 .
H62 H 0.1321(5) 0.3283(3) 0.2191(4) 0.0760(17) Uiso 1.000000 R
C50 C 0.0789(3) 0.6321(2) 0.8093(4) 0.0454(10) Uani 1.000000 .
H50a H 0.089(2) 0.6668(10) 0.7517(7) 0.0682(15) Uiso 1.000000 GR
H50b H 0.1095(19) 0.5807(9) 0.7956(15) 0.0682(15) Uiso 1.000000 GR
H50c H 0.0030(5) 0.6264(19) 0.8202(11) 0.0682(15) Uiso 1.000000 GR
C65 C 0.1097(4) 0.2428(2) 0.4741(3) 0.0527(12) Uani 1.000000 .
H65 H 0.1040(4) 0.2203(2) 0.5392(3) 0.0632(14) Uiso 1.000000 R
C36 C 0.1028(3) 0.5949(3) 0.5177(4) 0.0561(12) Uani 1.000000 .
H36a H 0.097(3) 0.5427(5) 0.5478(18) 0.0841(17) Uiso 1.000000 GR
H36b H 0.1332(17) 0.6312(18) 0.5680(14) 0.0841(17) Uiso 1.000000 GR
H36c H 0.0324(10) 0.613(2) 0.4954(7) 0.0841(17) Uiso 1.000000 GR
C66 C 0.1973(4) 0.2262(3) 0.4174(4) 0.0601(13) Uani 1.000000 .
H66 H 0.2518(4) 0.1932(3) 0.4441(4) 0.0721(16) Uiso 1.000000 R
C68 C 0.1285(4) 0.5339(2) 0.3471(4) 0.0555(13) Uani 1.000000 .
H68a H 0.1767(15) 0.5290(18) 0.2910(15) 0.0833(19) Uiso 1.000000 GR
H68b H 0.119(3) 0.4824(7) 0.3781(9) 0.0833(19) Uiso 1.000000 GR
H68c H 0.0600(15) 0.5538(12) 0.322(2) 0.0833(19) 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'
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
Cu53 Br1 Cu51 67.441(18) . . ?
Cu54 Br2 Cu52 70.280(17) . . ?
Cu52 Br3 Cu51 71.990(16) . . ?
Cu53 Br4 Cu52 70.834(18) . . ?
Cu54 Br5 Cu53 69.342(18) . . ?
Cu54 Br6 Cu51 66.887(19) . . ?
Br3 Cu51 Br1 126.33(3) . . ?
Br6 Cu51 Br1 120.720(18) . . ?
Br6 Cu51 Br3 112.74(2) . . ?
Cu52 Cu51 Br1 111.44(2) . . ?
Cu52 Cu51 Br3 54.216(14) . . ?
Cu52 Cu51 Br6 105.81(2) . . ?
Cu53 Cu51 Br1 57.309(17) . . ?
Cu53 Cu51 Br3 106.99(2) . . ?
Cu53 Cu51 Br6 112.10(2) . . ?
Cu53 Cu51 Cu52 59.989(16) . . ?
Cu54 Cu51 Br1 107.70(2) . . ?
Cu54 Cu51 Br3 104.932(18) . . ?
Cu54 Cu51 Br6 56.333(18) . . ?
Cu54 Cu51 Cu52 60.182(16) . . ?
Cu54 Cu51 Cu53 61.64(2) . . ?
Br3 Cu52 Br2 118.32(2) . . ?
Br4 Cu52 Br2 120.63(2) . . ?
Br4 Cu52 Br3 120.85(2) . . ?
Cu51 Cu52 Br2 105.54(2) . . ?
Cu51 Cu52 Br3 53.794(14) . . ?
Cu51 Cu52 Br4 104.713(19) . . ?
Cu53 Cu52 Br2 106.29(2) . . ?
Cu53 Cu52 Br3 104.373(19) . . ?
Cu53 Cu52 Br4 54.633(15) . . ?
Cu53 Cu52 Cu51 57.444(16) . . ?
Cu54 Cu52 Br2 54.861(15) . . ?
Cu54 Cu52 Br3 102.06(2) . . ?
Cu54 Cu52 Br4 107.108(19) . . ?
Cu54 Cu52 Cu51 57.228(16) . . ?
Cu54 Cu52 Cu53 59.684(17) . . ?
Br4 Cu53 Br1 126.22(3) . . ?
Br5 Cu53 Br1 111.21(2) . . ?
Br5 Cu53 Br4 122.54(3) . . ?
Cu51 Cu53 Br1 55.250(17) . . ?
Cu51 Cu53 Br4 109.11(2) . . ?
Cu51 Cu53 Br5 103.98(2) . . ?
Cu52 Cu53 Br1 111.93(2) . . ?
Cu52 Cu53 Br4 54.533(15) . . ?
Cu52 Cu53 Br5 107.72(2) . . ?
Cu52 Cu53 Cu51 62.566(16) . . ?
Cu54 Cu53 Br1 103.90(2) . . ?
Cu54 Cu53 Br4 107.515(19) . . ?
Cu54 Cu53 Br5 54.920(17) . . ?
Cu54 Cu53 Cu51 59.054(19) . . ?
Cu54 Cu53 Cu52 60.243(16) . . ?
Br5 Cu54 Br2 120.51(2) . . ?
Br6 Cu54 Br2 118.44(2) . . ?
Br6 Cu54 Br5 120.881(18) . . ?
Cu51 Cu54 Br2 110.289(19) . . ?
Cu51 Cu54 Br5 104.87(2) . . ?
Cu51 Cu54 Br6 56.779(18) . . ?
Cu52 Cu54 Br2 54.858(15) . . ?
Cu52 Cu54 Br5 108.27(2) . . ?
Cu52 Cu54 Br6 108.16(2) . . ?
Cu52 Cu54 Cu51 62.590(17) . . ?
Cu53 Cu54 Br2 106.62(2) . . ?
Cu53 Cu54 Br5 55.738(17) . . ?
Cu53 Cu54 Br6 110.40(2) . . ?
Cu53 Cu54 Cu51 59.307(19) . . ?
Cu53 Cu54 Cu52 60.073(16) . . ?
N12 P13 O14 100.70(12) . . ?
C47 P13 O14 110.84(14) . . ?
C47 P13 N12 106.91(15) . . ?
C43 P13 O14 110.42(15) . . ?
C43 P13 N12 106.34(15) . . ?
C43 P13 C47 119.72(18) . . ?
N19 P20 O21 101.21(13) . . ?
C33 P20 O21 109.46(15) . . ?
C33 P20 N19 106.63(15) . . ?
C29 P20 O21 111.69(15) . . ?
C29 P20 N19 108.53(15) . . ?
C29 P20 C33 117.87(18) . . ?
O14 Al1 Br28 102.84(8) . . ?
O21 Al1 Br28 102.61(8) . . ?
O21 Al1 O14 154.54(11) . . ?
C15 Al1 Br28 106.99(9) . . ?
C15 Al1 O14 90.53(11) . . ?
C15 Al1 O21 82.38(12) . . ?
C8 Al1 Br28 110.35(9) . . ?
C8 Al1 O14 82.25(11) . . ?
C8 Al1 O21 88.65(11) . . ?
C8 Al1 C15 142.64(12) . . ?
Al1 O14 P13 125.84(13) . . ?
Al1 O21 P20 125.53(13) . . ?
C11 N12 P13 132.2(2) . . ?
C8 N12 P13 115.7(2) . . ?
C8 N12 C11 111.6(3) . . ?
C8 N9 C10 111.3(3) . . ?
C37 N9 C10 121.7(3) . . ?
C37 N9 C8 126.9(3) . . ?
C17 N16 C15 111.0(3) . . ?
C22 N16 C15 127.3(3) . . ?
C22 N16 C17 121.7(3) . . ?
C18 N19 P20 133.3(2) . . ?
C15 N19 P20 115.1(2) . . ?
C15 N19 C18 110.9(3) . . ?
H11 C11 N12 127.10(19) . . ?
C10 C11 N12 105.8(3) . . ?
C10 C11 H11 127.10(19) . . ?
C11 C10 N9 106.9(3) . . ?
H10 C10 N9 126.53(18) . . ?
H10 C10 C11 126.53(19) . . ?
H18 C18 N19 126.78(19) . . ?
C17 C18 N19 106.4(3) . . ?
C17 C18 H18 126.78(19) . . ?
N16 C15 Al1 140.0(2) . . ?
N19 C15 Al1 115.5(2) . . ?
N19 C15 N16 104.5(3) . . ?
C22 C23 H23 120.3(2) . . ?
C24 C23 H23 120.3(2) . . ?
C24 C23 C22 119.5(3) . . ?
N12 C8 Al1 115.0(2) . . ?
N9 C8 Al1 140.6(2) . . ?
N9 C8 N12 104.4(3) . . ?
C56 C55 H55 119.9(2) . . ?
C60 C55 H55 119.9(2) . . ?
C60 C55 C56 120.2(4) . . ?
C38 C37 N9 118.8(3) . . ?
C42 C37 N9 119.6(3) . . ?
C42 C37 C38 121.6(3) . . ?
C18 C17 N16 107.2(3) . . ?
H17 C17 N16 126.42(18) . . ?
H17 C17 C18 126.42(19) . . ?
C23 C22 N16 118.6(3) . . ?
C27 C22 N16 119.2(3) . . ?
C27 C22 C23 122.1(3) . . ?
C25 C26 H26 119.5(2) . . ?
C27 C26 H26 119.5(2) . . ?
C27 C26 C25 121.1(4) . . ?
C48 C47 P13 113.1(2) . . ?
C49 C47 P13 108.0(3) . . ?
C49 C47 C48 110.5(3) . . ?
C50 C47 P13 106.9(2) . . ?
C50 C47 C48 109.0(3) . . ?
C50 C47 C49 109.3(3) . . ?
H38 C38 C37 120.2(2) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2(2) . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
C43 C44 H44a 109.5 . . ?
C43 C44 H44b 109.5 . . ?
C43 C44 H44c 109.5 . . ?
C42 C41 H41 119.7(2) . . ?
C40 C41 H41 119.7(2) . . ?
C40 C41 C42 120.5(3) . . ?
H25 C25 C26 119.9(2) . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9(2) . . ?
C25 C24 C23 119.6(4) . . ?
H24 C24 C23 120.2(2) . . ?
H24 C24 C25 120.2(2) . . ?
C59 C58 H58 120.1(2) . . ?
C57 C58 H58 120.1(2) . . ?
C57 C58 C59 119.9(3) . . ?
C35 C33 P20 108.6(3) . . ?
C36 C33 P20 106.1(3) . . ?
C36 C33 C35 108.1(4) . . ?
C68 C33 P20 112.9(3) . . ?
C68 C33 C35 111.3(4) . . ?
C68 C33 C36 109.6(4) . . ?
H56 C56 C55 120.0(2) . . ?
C57 C56 C55 120.1(4) . . ?
C57 C56 H56 120.0(2) . . ?
C26 C27 C22 117.6(3) . . ?
H27 C27 C22 121.2(2) . . ?
H27 C27 C26 121.2(2) . . ?
C30 C29 P20 105.5(3) . . ?
C32 C29 P20 107.6(3) . . ?
C32 C29 C30 111.3(3) . . ?
C31 C29 P20 112.5(3) . . ?
C31 C29 C30 109.4(3) . . ?
C31 C29 C32 110.5(3) . . ?
C41 C42 C37 118.4(3) . . ?
H42 C42 C37 120.8(2) . . ?
H42 C42 C41 120.8(2) . . ?
H59 C59 C58 120.3(2) . . ?
C60 C59 C58 119.4(4) . . ?
C60 C59 H59 120.3(3) . . ?
C56 C57 C58 119.9(4) . . ?
H57 C57 C58 120.0(2) . . ?
H57 C57 C56 120.0(2) . . ?
H48a C48 C47 109.5 . . ?
H48b C48 C47 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C47 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49a C49 C47 109.5 . . ?
H49b C49 C47 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C47 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
C44 C43 P13 108.1(3) . . ?
C46 C43 P13 106.1(3) . . ?
C46 C43 C44 108.7(3) . . ?
C45 C43 P13 113.3(3) . . ?
C45 C43 C44 109.3(3) . . ?
C45 C43 C46 111.2(3) . . ?
H46a C46 C43 109.5 . . ?
H46b C46 C43 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C43 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H39 C39 C38 120.4(2) . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39 120.4(2) . . ?
H35a C35 C33 109.5 . . ?
H35b C35 C33 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C33 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
C39 C40 C41 120.8(4) . . ?
H40 C40 C41 119.6(2) . . ?
H40 C40 C39 119.6(2) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C62 C61 H61 119.9(3) . . ?
C66 C61 H61 119.9(3) . . ?
C66 C61 C62 120.2(5) . . ?
H32a C32 C29 109.5 . . ?
H32b C32 C29 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C29 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H45a C45 C43 109.5 . . ?
H45b C45 C43 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C43 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
C59 C60 C55 120.4(4) . . ?
H60 C60 C55 119.8(2) . . ?
H60 C60 C59 119.8(3) . . ?
C64 C63 H63 120.2(3) . . ?
C62 C63 H63 120.2(3) . . ?
C62 C63 C64 119.7(5) . . ?
H31a C31 C29 109.5 . . ?
H31b C31 C29 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C29 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H64 C64 C63 120.2(3) . . ?
C65 C64 C63 119.6(4) . . ?
C65 C64 H64 120.2(3) . . ?
C63 C62 C61 119.9(5) . . ?
H62 C62 C61 120.0(3) . . ?
H62 C62 C63 120.0(3) . . ?
H50a C50 C47 109.5 . . ?
H50b C50 C47 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C47 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H65 C65 C64 119.7(3) . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 H65 119.7(3) . . ?
H36a C36 C33 109.5 . . ?
H36b C36 C33 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C33 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
C65 C66 C61 119.9(5) . . ?
H66 C66 C61 120.1(3) . . ?
H66 C66 C65 120.1(3) . . ?
H68a C68 C33 109.5 . . ?
H68b C68 C33 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C33 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 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 Cu51 2.3811(5) . ?
Br1 Cu53 2.4389(6) . ?
Br2 Cu52 2.3925(6) . ?
Br2 Cu54 2.3926(5) . ?
Br3 Cu51 2.3911(4) . ?
Br3 Cu52 2.4039(6) . ?
Br4 Cu52 2.3707(6) . ?
Br4 Cu53 2.3737(5) . ?
Br5 Cu53 2.4190(7) . ?
Br5 Cu54 2.3952(6) . ?
Br6 Cu51 2.4278(7) . ?
Br6 Cu54 2.4154(6) . ?
Br28 Al1 2.3106(9) . ?
Cu51 Cu52 2.8181(6) . ?
Cu51 Cu53 2.6762(7) . ?
Cu51 Cu54 2.6692(7) . ?
Cu52 Cu53 2.7495(5) . ?
Cu52 Cu54 2.7542(6) . ?
Cu53 Cu54 2.7387(7) . ?
P13 O14 1.515(2) . ?
P13 N12 1.722(3) . ?
P13 C47 1.816(4) . ?
P13 C43 1.834(4) . ?
P20 O21 1.512(2) . ?
P20 N19 1.724(3) . ?
P20 C33 1.828(3) . ?
P20 C29 1.828(4) . ?
Al1 O14 1.877(2) . ?
Al1 O21 1.881(2) . ?
Al1 C15 2.084(3) . ?
Al1 C8 2.091(3) . ?
N12 C11 1.389(4) . ?
N12 C8 1.366(4) . ?
N9 C10 1.394(4) . ?
N9 C8 1.346(4) . ?
N9 C37 1.438(4) . ?
N16 C15 1.345(4) . ?
N16 C17 1.404(4) . ?
N16 C22 1.444(4) . ?
N19 C18 1.397(4) . ?
N19 C15 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.359(5) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.338(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(5) . ?
C23 C24 1.383(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(6) . ?
C55 C60 1.380(6) . ?
C37 C38 1.368(5) . ?
C37 C42 1.397(5) . ?
C17 H17 0.9500 . ?
C22 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(6) . ?
C26 C27 1.391(6) . ?
C47 C48 1.541(5) . ?
C47 C49 1.538(5) . ?
C47 C50 1.533(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(6) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C44 C43 1.529(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(5) . ?
C41 C40 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(6) . ?
C24 H24 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.386(6) . ?
C58 C57 1.388(5) . ?
C33 C35 1.524(5) . ?
C33 C36 1.555(6) . ?
C33 C68 1.532(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.529(6) . ?
C29 C32 1.527(6) . ?
C29 C31 1.541(5) . ?
C42 H42 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.385(6) . ?
C57 H57 0.9500 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49a 0.9800 . ?
C49 H49b 0.9800 . ?
C49 H49c 0.9800 . ?
C43 C46 1.542(5) . ?
C43 C45 1.543(5) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.383(6) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C40 H40 0.9500 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C61 H61 0.9500 . ?
C61 C62 1.386(8) . ?
C61 C66 1.365(8) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C60 H60 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C63 C62 1.393(8) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.376(7) . ?
C62 H62 0.9500 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.389(8) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C66 H66 0.9500 . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?
