#------------------------------------------------------------------------------
#$Date: 2022-07-07 00:56:34 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276700 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130331.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_7130331
loop_
_publ_author_name
'McManus, Caitilín'
'Crumpton, Agamemnon E.'
'Aldridge, Simon'
_publ_section_title
;
 Alkyne insertion into Cu--Al bonds and selective functionalization to
 form copper acyl compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02578G
_journal_year                    2022
_chemical_formula_moiety         'C70 H101 Al Cu N2 O P, C6 H14'
_chemical_formula_sum            'C76 H115 Al Cu N2 O P'
_chemical_formula_weight         1194.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.054(5)
_cell_angle_beta                 94.267(4)
_cell_angle_gamma                115.698(6)
_cell_formula_units_Z            2
_cell_length_a                   13.2005(7)
_cell_length_b                   13.5410(10)
_cell_length_c                   22.7180(11)
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      74.3810
_cell_measurement_theta_min      3.6450
_cell_volume                     3594.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -42.00   1.00   30.00    --  -42.53 -57.00 120.00   70
  2  ω     -1.00  27.00   1.00   30.00    --  -42.53  19.00 -60.00   28
  3  ω     -4.00  36.00   1.00   30.00    --  -42.53  19.00  60.00   40
  4  ω     -4.00  35.00   1.00   30.00    --  -42.53  19.00 -90.00   39
  5  ω     -4.00  33.00   1.00   30.00    --  -42.53  19.00   0.00   37
  6  ω    -11.00  26.00   1.00   30.00    --  -42.53  38.00  30.00   37
  7  ω     61.00 116.00   1.00   30.00    --   42.53 178.00 -60.00   55
  8  ω     71.00 120.00   1.00   30.00    --   42.53-178.00-150.00   49
  9  ω     77.00 102.00   1.00   30.00    --   42.53 178.00  90.00   25
 10  ω     61.00 128.00   1.00   30.00    --   42.53 178.00  60.00   67
 11  ω     99.00 135.00   1.00   40.00    --  111.00  15.00 150.00   36
 12  ω     61.00  92.00   1.00   40.00    --  111.00 -61.00  60.00   31
 13  ω     38.00  72.00   1.00   40.00    --  111.00 -77.00  60.00   34
 14  ω     41.00  71.00   1.00   40.00    --  111.00 -45.00  90.00   30
 15  ω     49.00  84.00   1.00   40.00    --  111.00 -61.00 -60.00   35
 16  ω     73.00 106.00   1.00   40.00    --  111.00 -95.00-150.00   33
 17  ω     37.00 109.00   1.00   40.00    --  111.00-112.00-161.39   72
 18  ω     44.00  72.00   1.00   40.00    --  111.00 -45.00-120.00   28
 19  ω     86.00 112.00   1.00   40.00    --  111.00-125.00 150.00   26
 20  ω     42.00  68.00   1.00   40.00    --  111.00-125.00 120.00   26
 21  ω     53.00  94.00   1.00   40.00    --  111.00-125.00 -60.00   41
 22  ω     43.00  71.00   1.00   40.00    --  111.00 -45.00   0.00   28
 23  ω    130.00 168.00   1.00   40.00    --  111.00  30.00  30.00   38
 24  ω     32.00  65.00   1.00   40.00    --  111.00 -95.00-150.00   33
 25  ω     91.00 178.00   1.00   40.00    --  111.00  45.00-120.00   87
 26  ω     47.00  91.00   1.00   40.00    --  111.00 -61.00-150.00   44
 27  ω    108.00 145.00   1.00   40.00    --  111.00  45.00-180.00   37
 28  ω     84.00 174.00   1.00   40.00    --  111.00  61.00 -30.00   90
 29  ω     89.00 157.00   1.00   40.00    --  111.00  30.00 -60.00   68
 30  ω     30.00  58.00   1.00   40.00    --  111.00 -95.00 -30.00   28
 31  ω     91.00 116.00   1.00   40.00    --  111.00  30.00  30.00   25
 32  ω     98.00 134.00   1.00   40.00    --  111.00 125.00 -90.00   36
 33  ω     43.00  86.00   1.00   40.00    --  111.00 -61.00-180.00   43
 34  ω     62.00  89.00   1.00   40.00    --  111.00 -95.00  30.00   27
 35  ω    135.00 162.00   1.00   40.00    --  111.00 125.00 -90.00   27
 36  ω     42.00  71.00   1.00   40.00    --  111.00 -45.00  60.00   29
 37  ω     79.00 106.00   1.00   40.00    --  111.00 -95.00 -30.00   27
 38  ω     46.00  72.00   1.00   40.00    --  111.00 -45.00 -30.00   26
 39  ω     62.00 125.00   1.00   40.00    --  111.00-142.00 -14.89   63
 40  ω     80.00 112.00   1.00   40.00    --  111.00-125.00 120.00   32
 41  ω     67.00 120.00   1.00   40.00    --  111.00  15.00  90.00   53
 42  ω     77.00 102.00   1.00   40.00    --  111.00-125.00-180.00   25
 43  ω     85.00 127.00   1.00   40.00    --  111.00-146.00 113.74   42
 44  ω     62.00 108.00   1.00   40.00    --  111.00-109.00 -22.92   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1250294000
_diffrn_orient_matrix_UB_12      -0.0423279000
_diffrn_orient_matrix_UB_13      -0.0271031000
_diffrn_orient_matrix_UB_21      0.0187360000
_diffrn_orient_matrix_UB_22      -0.0653785000
_diffrn_orient_matrix_UB_23      -0.0550572000
_diffrn_orient_matrix_UB_31      -0.0337568000
_diffrn_orient_matrix_UB_32      -0.1018054000
_diffrn_orient_matrix_UB_33      0.0316257000
_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  0.0821
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.388
_diffrn_reflns_theta_min         3.678
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.171
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14807
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.1253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3156
_refine_ls_wR_factor_ref         0.3547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9554
_reflns_number_total             14807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02578g2.cif
_cod_data_source_block           3-PrPh
_cod_database_code               7130331
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H70 Al1 N2 O1 P1 Cu1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.901
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Restrained distances
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1K \\sim C1J \\sim C1I \\sim C1H \\sim C71 \\sim C1G: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C17 \\sim C16: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C1H)=
 Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C33(H33), C30(H30), C45(H45), C42(H42)
6.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C63(H63A,H63B), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,
 H1DB), C1E(H1EA,H1EB), C71(H71A,H71B), C1H(H1HA,H1HB), C1I(H1IA,H1IB),
 C1J(H1JA,H1JB)
6.c Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C66(H66), C4(H4), C28(H28), C2(H2), C70(H70), C38(H38), C27(H27),
 C26(H26), C13(H13), C69(H69), C67(H67), C40(H40), C39(H39), C68(H68)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C46(H46A,H46B,
 H46C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C), C53(H53A,H53B,H53C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C21(H21A,
 H21B,H21C), C49(H49A,H49B,H49C), C22(H22A,H22B,H22C), C59(H59A,H59B,H59C),
 C1G(H1GA,H1GB,H1GC), C1K(H1KA,H1KB,H1KC)
;
_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 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21861(6) 0.73700(6) 0.60894(3) 0.0427(3) Uani 1 1 d . . . . .
Al1 Al 0.39119(11) 0.62229(11) 0.75961(6) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.14896(12) 0.82388(12) 0.55471(7) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.4591(3) 0.7115(2) 0.83900(14) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.5443(3) 0.6656(3) 0.74725(17) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.3040(3) 0.5127(3) 0.80450(16) 0.0327(8) Uani 1 1 d . . . . .
C15 C 0.5793(4) 0.7589(4) 0.8473(2) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.6377(4) 0.8131(4) 0.9030(2) 0.0355(10) Uani 1 1 d . . . . .
C60 C 0.2812(4) 0.6642(4) 0.6570(2) 0.0368(10) Uani 1 1 d . . . . .
C65 C 0.3054(4) 0.5758(4) 0.6263(2) 0.0368(10) Uani 1 1 d . . . . .
C14 C 0.6236(4) 0.7350(4) 0.7970(2) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.3274(4) 0.5480(4) 0.8664(2) 0.0327(9) Uani 1 1 d . . . . .
C11 C 0.7568(4) 0.8564(4) 0.9081(2) 0.0384(11) Uani 1 1 d . . . . .
H11 H 0.801262 0.895113 0.944742 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3090(4) 0.6911(4) 0.7176(2) 0.0357(10) Uani 1 1 d . . . . .
C6 C 0.4140(4) 0.6553(4) 0.88633(19) 0.0307(9) Uani 1 1 d . . . . .
C36 C 0.2084(4) 0.4055(4) 0.7835(2) 0.0353(10) Uani 1 1 d . . . . .
C24 C 0.5923(4) 0.6647(4) 0.6921(2) 0.0369(10) Uani 1 1 d . . . . .
C66 C 0.3577(5) 0.5882(5) 0.5747(2) 0.0456(12) Uani 1 1 d . . . . .
H66 H 0.376644 0.653059 0.558825 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4148(4) 0.6416(4) 0.9881(2) 0.0384(10) Uani 1 1 d . . . . .
H4 H 0.443575 0.670585 1.028364 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6727(5) 0.7574(5) 0.6107(2) 0.0480(13) Uani 1 1 d . . . . .
H28 H 0.692614 0.817568 0.590615 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2791(4) 0.4901(4) 0.9118(2) 0.0389(11) Uani 1 1 d . . . . .
H2 H 0.217218 0.420124 0.901589 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4639(4) 0.7039(4) 0.9444(2) 0.0362(10) Uani 1 1 d . . . . .
C70 C 0.2769(5) 0.4760(4) 0.6476(2) 0.0459(12) Uani 1 1 d . . . . .
H70 H 0.241896 0.465291 0.681940 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6122(4) 0.5748(5) 0.6689(2) 0.0417(11) Uani 1 1 d . . . . .
C7 C 0.5665(4) 0.8186(4) 0.9532(2) 0.0395(11) Uani 1 1 d . . . . .
C37 C 0.2261(5) 0.3092(4) 0.7760(2) 0.0414(11) Uani 1 1 d . . . . .
C3 C 0.3215(5) 0.5346(4) 0.9719(2) 0.0405(11) Uani 1 1 d . . . . .
C29 C 0.6240(4) 0.7590(4) 0.6634(2) 0.0380(10) Uani 1 1 d . . . . .
C12 C 0.8087(4) 0.8416(4) 0.8585(2) 0.0404(11) Uani 1 1 d . . . . .
C33 C 0.5844(5) 0.4742(5) 0.7000(2) 0.0471(12) Uani 1 1 d . . . . .
H33 H 0.508245 0.452112 0.711221 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1320(6) 0.2066(5) 0.7552(3) 0.0547(15) Uani 1 1 d . . . . .
H38 H 0.141627 0.142090 0.750300 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6915(5) 0.6696(6) 0.5882(2) 0.0532(14) Uani 1 1 d . . . . .
H27 H 0.724912 0.671350 0.553434 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0983(5) 0.3977(4) 0.7717(2) 0.0449(12) Uani 1 1 d . . . . .
C26 C 0.6614(5) 0.5783(5) 0.6163(2) 0.0502(13) Uani 1 1 d . . . . .
H26 H 0.673931 0.518695 0.600210 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6131(4) 0.8627(4) 0.6875(2) 0.0439(12) Uani 1 1 d . . . . .
H30 H 0.573276 0.848913 0.722578 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7419(4) 0.7812(4) 0.8035(2) 0.0407(11) Uani 1 1 d . . . . .
H13 H 0.777089 0.771838 0.770766 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9377(5) 0.8866(6) 0.8624(3) 0.0553(15) Uani 1 1 d . U . . .
C8 C 0.5237(5) 0.9054(5) 0.9444(3) 0.0494(13) Uani 1 1 d . . . . .
H8A H 0.487649 0.890505 0.903857 0.074 Uiso 1 1 calc R U . . .
H8B H 0.586772 0.978369 0.952424 0.074 Uiso 1 1 calc R U . . .
H8C H 0.470111 0.901695 0.971405 0.074 Uiso 1 1 calc R U . . .
C69 C 0.2988(6) 0.3930(5) 0.6195(3) 0.0544(14) Uani 1 1 d . . . . .
H69 H 0.276576 0.326431 0.634029 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6354(5) 0.8503(5) 1.0156(2) 0.0490(13) Uani 1 1 d . . . . .
H9A H 0.585973 0.843196 1.045435 0.073 Uiso 1 1 calc R U . . .
H9B H 0.693205 0.925778 1.021037 0.073 Uiso 1 1 calc R U . . .
H9C H 0.670174 0.801689 1.019456 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3409(5) 0.3124(5) 0.7924(3) 0.0478(12) Uani 1 1 d . . . . .
H45 H 0.399312 0.388981 0.794604 0.057 Uiso 1 1 calc R U . . .
C62 C 0.2782(5) 0.7736(5) 0.7540(2) 0.0455(12) Uani 1 1 d . . . . .
H62A H 0.252713 0.746113 0.790305 0.055 Uiso 1 1 calc R U . . .
H62B H 0.214963 0.776676 0.731030 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0751(5) 0.4973(5) 0.7818(3) 0.0568(15) Uani 1 1 d . . . . .
H42 H 0.148361 0.563645 0.792804 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3821(5) 0.5062(5) 0.5467(3) 0.0531(14) Uani 1 1 d . . . . .
H67 H 0.417359 0.516358 0.512443 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6655(7) 0.5000(6) 0.7577(3) 0.0615(16) Uani 1 1 d . . . . .
H35A H 0.739229 0.512762 0.747894 0.092 Uiso 1 1 calc R U . . .
H35B H 0.637154 0.438227 0.778681 0.092 Uiso 1 1 calc R U . . .
H35C H 0.671117 0.565306 0.782566 0.092 Uiso 1 1 calc R U . . .
C47 C 0.3656(7) 0.2364(5) 0.7455(3) 0.0590(16) Uani 1 1 d . . . . .
H47A H 0.313182 0.160213 0.745144 0.088 Uiso 1 1 calc R U . . .
H47B H 0.441816 0.246641 0.755636 0.088 Uiso 1 1 calc R U . . .
H47C H 0.357170 0.255104 0.706646 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2722(6) 0.4672(5) 1.0219(3) 0.0552(15) Uani 1 1 d . . . . .
C40 C 0.0075(5) 0.2921(5) 0.7491(3) 0.0579(16) Uani 1 1 d . . . . .
H40 H -0.065019 0.285501 0.739159 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5469(5) 0.8956(5) 0.6422(3) 0.0531(15) Uani 1 1 d . . . . .
H31A H 0.584939 0.909996 0.607533 0.080 Uiso 1 1 calc R U . . .
H31B H 0.542595 0.961470 0.660108 0.080 Uiso 1 1 calc R U . . .
H31C H 0.471588 0.836138 0.630492 0.080 Uiso 1 1 calc R U . . .
C39 C 0.0254(6) 0.1993(5) 0.7417(3) 0.0621(17) Uani 1 1 d . . . . .
H39 H -0.035667 0.130099 0.727283 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7313(6) 0.9611(5) 0.7076(3) 0.0604(16) Uani 1 1 d . . . . .
H32A H 0.772148 0.943495 0.738057 0.091 Uiso 1 1 calc R U . . .
H32B H 0.723362 1.026020 0.723419 0.091 Uiso 1 1 calc R U . . .
H32C H 0.772260 0.975142 0.673952 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3541(6) 0.4087(6) 0.5695(3) 0.0590(16) Uani 1 1 d . . . . .
H68 H 0.372426 0.354322 0.551430 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5814(7) 0.3729(6) 0.6599(3) 0.0615(16) Uani 1 1 d . . . . .
H34A H 0.530150 0.354984 0.623597 0.092 Uiso 1 1 calc R U . . .
H34B H 0.556034 0.310595 0.680585 0.092 Uiso 1 1 calc R U . . .
H34C H 0.656180 0.389856 0.650337 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3741(5) 0.8911(5) 0.7713(3) 0.0515(13) Uani 1 1 d . . . . .
H63A H 0.395631 0.921786 0.735191 0.062 Uiso 1 1 calc R U . . .
H63B H 0.439648 0.888321 0.791825 0.062 Uiso 1 1 calc R U . . .
C56 C 0.0455(6) 0.8552(6) 0.5986(3) 0.0611(17) Uani 1 1 d . . . . .
C52 C 0.2659(6) 0.9593(6) 0.5419(3) 0.0627(18) Uani 1 1 d . . . . .
C46 C 0.3508(6) 0.2779(6) 0.8540(3) 0.0604(16) Uani 1 1 d . . . . .
H46A H 0.352640 0.334031 0.884945 0.091 Uiso 1 1 calc R U . . .
H46B H 0.419331 0.269859 0.860439 0.091 Uiso 1 1 calc R U . . .
H46C H 0.286554 0.208393 0.855045 0.091 Uiso 1 1 calc R U . . .
C44 C 0.0136(6) 0.5106(7) 0.7258(4) 0.075(2) Uani 1 1 d . . . . .
H44A H 0.054269 0.509132 0.692656 0.113 Uiso 1 1 calc R U . . .
H44B H 0.009990 0.580278 0.732911 0.113 Uiso 1 1 calc R U . . .
H44C H -0.061943 0.450770 0.716759 0.113 Uiso 1 1 calc R U . . .
C55 C 0.2283(7) 1.0439(7) 0.5207(4) 0.080(3) Uani 1 1 d . . . . .
H55A H 0.192338 1.067001 0.550991 0.120 Uiso 1 1 calc R U . . .
H55B H 0.175560 1.009763 0.484307 0.120 Uiso 1 1 calc R U . . .
H55C H 0.293452 1.107500 0.513484 0.120 Uiso 1 1 calc R U . . .
C64 C 0.3408(7) 0.9681(6) 0.8119(3) 0.0659(17) Uani 1 1 d . . . . .
H64A H 0.277000 0.972556 0.791424 0.099 Uiso 1 1 calc R U . . .
H64B H 0.403706 1.040979 0.821711 0.099 Uiso 1 1 calc R U . . .
H64C H 0.320698 0.938846 0.848041 0.099 Uiso 1 1 calc R U . . .
C48 C 0.0706(7) 0.7301(7) 0.4810(3) 0.0694(19) Uani 1 1 d . . . . .
C17 C 0.9807(6) 0.9583(8) 0.8184(4) 0.084(2) Uani 1 1 d . U . . .
H17A H 0.938931 0.920001 0.779475 0.126 Uiso 1 1 calc R U . . .
H17B H 1.059674 0.977545 0.817874 0.126 Uiso 1 1 calc R U . . .
H17C H 0.971968 1.024822 0.828736 0.126 Uiso 1 1 calc R U . . .
C19 C 1.0001(6) 0.9381(8) 0.9245(3) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.988671 1.001966 0.938379 0.123 Uiso 1 1 calc R U . . .
H19B H 1.079708 0.960615 0.924244 0.123 Uiso 1 1 calc R U . . .
H19C H 0.971849 0.884869 0.950830 0.123 Uiso 1 1 calc R U . . .
C54 C 0.3494(7) 1.0163(7) 0.5996(4) 0.080(2) Uani 1 1 d . . . . .
H54A H 0.416957 1.075878 0.591252 0.119 Uiso 1 1 calc R U . . .
H54B H 0.368660 0.963264 0.615694 0.119 Uiso 1 1 calc R U . . .
H54C H 0.315144 1.045569 0.628294 0.119 Uiso 1 1 calc R U . . .
C57 C -0.0202(6) 0.7544(7) 0.6285(4) 0.078(2) Uani 1 1 d . . . . .
H57A H -0.075164 0.766853 0.649543 0.117 Uiso 1 1 calc R U . . .
H57B H 0.031791 0.744507 0.656167 0.117 Uiso 1 1 calc R U . . .
H57C H -0.058359 0.688902 0.598314 0.117 Uiso 1 1 calc R U . . .
C58 C -0.0362(6) 0.8853(7) 0.5630(4) 0.077(2) Uani 1 1 d . . . . .
H58A H -0.078404 0.826824 0.529560 0.115 Uiso 1 1 calc R U . . .
H58B H 0.006023 0.953416 0.548708 0.115 Uiso 1 1 calc R U . . .
H58C H -0.087603 0.894625 0.588287 0.115 Uiso 1 1 calc R U . . .
C43 C 0.0081(7) 0.4907(7) 0.8339(4) 0.075(2) Uani 1 1 d . . . . .
H43A H -0.060307 0.421845 0.826280 0.113 Uiso 1 1 calc R U . . .
H43B H -0.010915 0.551821 0.838370 0.113 Uiso 1 1 calc R U . . .
H43C H 0.053139 0.494284 0.870025 0.113 Uiso 1 1 calc R U . . .
C51 C 0.1450(9) 0.6750(8) 0.4567(4) 0.088(3) Uani 1 1 d . . . . .
H51A H 0.173211 0.649204 0.488662 0.131 Uiso 1 1 calc R U . . .
H51B H 0.207707 0.728657 0.441253 0.131 Uiso 1 1 calc R U . . .
H51C H 0.099755 0.613215 0.425340 0.131 Uiso 1 1 calc R U . . .
C50 C -0.0415(8) 0.6343(7) 0.4919(4) 0.092(3) Uani 1 1 d . . . . .
H50A H -0.068335 0.574302 0.458523 0.138 Uiso 1 1 calc R U . . .
H50B H -0.097579 0.661016 0.496253 0.138 Uiso 1 1 calc R U . . .
H50C H -0.028078 0.608407 0.527811 0.138 Uiso 1 1 calc R U . . .
C53 C 0.3362(7) 0.9351(9) 0.4972(4) 0.090(3) Uani 1 1 d . . . . .
H53A H 0.291570 0.906394 0.458218 0.135 Uiso 1 1 calc R U . . .
H53B H 0.358510 0.881255 0.509471 0.135 Uiso 1 1 calc R U . . .
H53C H 0.402629 1.002560 0.495749 0.135 Uiso 1 1 calc R U . . .
C18 C 0.9655(7) 0.7846(7) 0.8439(4) 0.074(2) Uani 1 1 d . . . . .
H18A H 0.937192 0.732375 0.870676 0.110 Uiso 1 1 calc R U . . .
H18B H 1.046210 0.811314 0.846093 0.110 Uiso 1 1 calc R U . . .
H18C H 0.929870 0.748676 0.803624 0.110 Uiso 1 1 calc R U . . .
C23 C 0.3702(7) 0.4522(7) 1.0569(4) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.403592 0.420015 1.029180 0.111 Uiso 1 1 calc R U . . .
H23B H 0.339785 0.403971 1.085403 0.111 Uiso 1 1 calc R U . . .
H23C H 0.427014 0.523343 1.077555 0.111 Uiso 1 1 calc R U . . .
C21 C 0.1838(8) 0.3496(7) 0.9964(4) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.123122 0.351856 0.971435 0.131 Uiso 1 1 calc R U . . .
H21B H 0.154238 0.310879 1.028586 0.131 Uiso 1 1 calc R U . . .
H21C H 0.217963 0.311537 0.972986 0.131 Uiso 1 1 calc R U . . .
C49 C 0.0416(9) 0.7887(10) 0.4315(4) 0.101(3) Uani 1 1 d . . . . .
H49A H 0.110649 0.841691 0.420416 0.151 Uiso 1 1 calc R U . . .
H49B H -0.000623 0.826297 0.446836 0.151 Uiso 1 1 calc R U . . .
H49C H -0.003131 0.733941 0.397001 0.151 Uiso 1 1 calc R U . . .
C22 C 0.2327(10) 0.5282(8) 1.0652(4) 0.098(3) Uani 1 1 d . . . . .
H22A H 0.293244 0.601099 1.080163 0.147 Uiso 1 1 calc R U . . .
H22B H 0.209755 0.488559 1.097833 0.147 Uiso 1 1 calc R U . . .
H22C H 0.169370 0.534757 1.045662 0.147 Uiso 1 1 calc R U . . .
C59 C 0.1124(8) 0.9508(8) 0.6510(4) 0.082(2) Uani 1 1 d . . . . .
H59A H 0.061926 0.955208 0.678374 0.123 Uiso 1 1 calc R U . . .
H59B H 0.146890 1.019471 0.636081 0.123 Uiso 1 1 calc R U . . .
H59C H 0.170474 0.937491 0.671477 0.123 Uiso 1 1 calc R U . . .
C1A C 0.825(3) 1.157(3) 0.7992(10) 0.096(8) Uani 0.271(14) 1 d D U P A 1
H1AA H 0.771127 1.105276 0.765885 0.144 Uiso 0.271(14) 1 calc R U P A 1
H1AB H 0.846462 1.231589 0.792236 0.144 Uiso 0.271(14) 1 calc R U P A 1
H1AC H 0.890550 1.144041 0.803335 0.144 Uiso 0.271(14) 1 calc R U P A 1
C1B C 0.7705(19) 1.141(2) 0.8559(8) 0.067(5) Uani 0.271(14) 1 d D U P A 1
H1BA H 0.746852 1.065037 0.861770 0.081 Uiso 0.271(14) 1 calc R U P A 1
H1BB H 0.702824 1.152466 0.850686 0.081 Uiso 0.271(14) 1 calc R U P A 1
C1C C 0.8481(16) 1.2196(18) 0.9124(7) 0.059(5) Uani 0.271(14) 1 d D U P A 1
H1CA H 0.875051 1.295885 0.905999 0.071 Uiso 0.271(14) 1 calc R U P A 1
H1CB H 0.913648 1.205487 0.919208 0.071 Uiso 0.271(14) 1 calc R U P A 1
C1D C 0.7882(15) 1.2058(17) 0.9687(7) 0.058(5) Uani 0.271(14) 1 d D U P A 1
H1DA H 0.730071 1.231209 0.964996 0.070 Uiso 0.271(14) 1 calc R U P A 1
H1DB H 0.751729 1.127822 0.972382 0.070 Uiso 0.271(14) 1 calc R U P A 1
C1E C 0.8745(16) 1.273(2) 1.0248(8) 0.061(5) Uani 0.271(14) 1 d D U P A 1
H1EA H 0.912757 1.351033 1.021058 0.073 Uiso 0.271(14) 1 calc R U P A 1
H1EB H 0.931146 1.246154 1.029803 0.073 Uiso 0.271(14) 1 calc R U P A 1
C1F C 0.810(2) 1.260(3) 1.0794(10) 0.067(6) Uani 0.271(14) 1 d D U P A 1
H1FA H 0.862266 1.301369 1.115083 0.100 Uiso 0.271(14) 1 calc R U P A 1
H1FB H 0.754139 1.287024 1.074145 0.100 Uiso 0.271(14) 1 calc R U P A 1
H1FC H 0.772458 1.182543 1.082856 0.100 Uiso 0.271(14) 1 calc R U P A 1
C1G C 0.792(2) 1.218(2) 1.0481(13) 0.170(7) Uani 0.729(14) 1 d . U P A 2
H1GA H 0.717723 1.213777 1.039040 0.256 Uiso 0.729(14) 1 calc R U P A 2
H1GB H 0.827542 1.264238 1.086482 0.256 Uiso 0.729(14) 1 calc R U P A 2
H1GC H 0.785413 1.145026 1.048855 0.256 Uiso 0.729(14) 1 calc R U P A 2
C71 C 0.844(3) 1.255(2) 1.0131(14) 0.170(6) Uani 0.729(14) 1 d . U P A 2
H71A H 0.922931 1.287390 1.031685 0.204 Uiso 0.729(14) 1 calc R U P A 2
H71B H 0.829457 1.316769 1.005376 0.204 Uiso 0.729(14) 1 calc R U P A 2
C1H C 0.838(2) 1.1833(18) 0.9450(12) 0.161(5) Uani 0.729(14) 1 d . U P A 2
H1HA H 0.914580 1.196158 0.940013 0.194 Uiso 0.729(14) 1 calc R U P A 2
H1HB H 0.795131 1.104839 0.946572 0.194 Uiso 0.729(14) 1 calc R U P A 2
C1I C 0.791(2) 1.2029(18) 0.8930(13) 0.160(5) Uani 0.729(14) 1 d . U P A 2
H1IA H 0.855835 1.227459 0.871181 0.192 Uiso 0.729(14) 1 calc R U P A 2
H1IB H 0.786203 1.270489 0.908223 0.192 Uiso 0.729(14) 1 calc R U P A 2
C1J C 0.692(2) 1.1501(18) 0.8414(12) 0.159(5) Uani 0.729(14) 1 d . U P A 2
H1JA H 0.697935 1.086221 0.820331 0.191 Uiso 0.729(14) 1 calc R U P A 2
H1JB H 0.623737 1.120813 0.859829 0.191 Uiso 0.729(14) 1 calc R U P A 2
C1K C 0.6749(17) 1.1970(14) 0.8035(10) 0.131(5) Uani 0.729(14) 1 d . U P A 2
H1KA H 0.718149 1.194341 0.771668 0.196 Uiso 0.729(14) 1 calc R U P A 2
H1KB H 0.697092 1.273206 0.820431 0.196 Uiso 0.729(14) 1 calc R U P A 2
H1KC H 0.595498 1.161257 0.787867 0.196 Uiso 0.729(14) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C60 Cu1 P1 178.89(17) . . ?
O1 Al1 C61 108.42(19) . . ?
N2 Al1 O1 84.01(16) . . ?
N2 Al1 N1 127.28(18) . . ?
N2 Al1 C61 116.94(18) . . ?
N1 Al1 O1 82.92(15) . . ?
N1 Al1 C61 115.66(19) . . ?
C56 P1 Cu1 107.30(19) . . ?
C52 P1 Cu1 110.76(19) . . ?
C52 P1 C56 109.0(3) . . ?
C48 P1 Cu1 109.3(2) . . ?
C48 P1 C56 109.6(4) . . ?
C48 P1 C52 110.8(3) . . ?
C15 O1 Al1 112.6(3) . . ?
C6 O1 Al1 113.8(3) . . ?
C6 O1 C15 111.3(3) . . ?
C14 N2 Al1 113.5(3) . . ?
C14 N2 C24 114.0(4) . . ?
C24 N2 Al1 130.0(3) . . ?
C1 N1 Al1 114.4(3) . . ?
C1 N1 C36 115.9(4) . . ?
C36 N1 Al1 129.1(3) . . ?
C10 C15 O1 118.9(4) . . ?
C10 C15 C14 127.2(4) . . ?
C14 C15 O1 113.7(4) . . ?
C15 C10 C11 115.7(5) . . ?
C15 C10 C7 116.9(4) . . ?
C11 C10 C7 127.4(4) . . ?
C65 C60 Cu1 118.2(3) . . ?
C61 C60 Cu1 124.5(4) . . ?
C61 C60 C65 117.2(4) . . ?
C66 C65 C60 121.6(4) . . ?
C66 C65 C70 117.0(5) . . ?
C70 C65 C60 121.5(5) . . ?
C15 C14 N2 116.2(4) . . ?
C15 C14 C13 115.1(4) . . ?
C13 C14 N2 128.7(5) . . ?
N1 C1 C2 129.3(4) . . ?
C6 C1 N1 115.8(4) . . ?
C6 C1 C2 114.8(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C60 C61 Al1 119.6(4) . . ?
C60 C61 C62 121.3(4) . . ?
C62 C61 Al1 119.1(3) . . ?
C1 C6 O1 113.0(4) . . ?
C5 C6 O1 119.4(4) . . ?
C5 C6 C1 127.3(4) . . ?
C37 C36 N1 119.3(4) . . ?
C41 C36 N1 119.7(4) . . ?
C41 C36 C37 120.9(4) . . ?
C25 C24 N2 120.7(4) . . ?
C25 C24 C29 120.6(5) . . ?
C29 C24 N2 118.6(5) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C6 C5 C4 115.5(4) . . ?
C6 C5 C7 116.5(4) . . ?
C4 C5 C7 128.0(4) . . ?
C65 C70 H70 119.0 . . ?
C69 C70 C65 122.1(6) . . ?
C69 C70 H70 119.0 . . ?
C24 C25 C33 122.2(5) . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 C33 118.8(5) . . ?
C5 C7 C10 106.2(4) . . ?
C5 C7 C8 108.6(4) . . ?
C8 C7 C10 108.6(4) . . ?
C9 C7 C10 112.0(4) . . ?
C9 C7 C5 112.1(4) . . ?
C9 C7 C8 109.2(5) . . ?
C36 C37 C45 122.8(4) . . ?
C38 C37 C36 118.0(5) . . ?
C38 C37 C45 119.1(5) . . ?
C4 C3 C20 118.8(5) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 C20 121.2(5) . . ?
C24 C29 C30 124.1(4) . . ?
C28 C29 C24 117.7(5) . . ?
C28 C29 C30 118.2(5) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 C16 122.0(5) . . ?
C13 C12 C16 118.0(5) . . ?
C25 C33 H33 107.2 . . ?
C25 C33 C35 113.0(5) . . ?
C25 C33 C34 113.7(5) . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 108.3(5) . . ?
C34 C33 H33 107.2 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.4 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C36 C41 C42 122.6(5) . . ?
C40 C41 C36 118.2(6) . . ?
C40 C41 C42 119.2(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C29 C30 H30 108.2 . . ?
C29 C30 C31 113.4(5) . . ?
C29 C30 C32 110.2(5) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 108.5(4) . . ?
C32 C30 H30 108.2 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C16 C18 108.3(5) . . ?
C17 C16 C12 110.8(5) . . ?
C17 C16 C19 113.4(6) . . ?
C17 C16 C18 105.0(7) . . ?
C19 C16 C12 113.7(5) . . ?
C19 C16 C18 104.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C68 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C45 H45 108.1 . . ?
C37 C45 C47 112.4(5) . . ?
C37 C45 C46 111.5(5) . . ?
C47 C45 H45 108.1 . . ?
C47 C45 C46 108.4(5) . . ?
C46 C45 H45 108.1 . . ?
C61 C62 H62A 108.5 . . ?
C61 C62 H62B 108.5 . . ?
C61 C62 C63 114.9(5) . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C41 C42 H42 107.8 . . ?
C41 C42 C44 112.8(6) . . ?
C41 C42 C43 109.9(5) . . ?
C44 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C43 C42 C44 110.6(6) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(6) . . ?
C68 C67 H67 120.0 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 C20 C23 108.0(5) . . ?
C21 C20 C3 111.9(5) . . ?
C21 C20 C23 104.4(7) . . ?
C22 C20 C3 110.9(5) . . ?
C22 C20 C23 107.3(7) . . ?
C22 C20 C21 113.9(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.5(6) . . ?
C39 C40 H40 119.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.4(5) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C57 C56 P1 107.9(5) . . ?
C58 C56 P1 115.9(6) . . ?
C58 C56 C57 110.5(6) . . ?
C58 C56 C59 108.0(7) . . ?
C59 C56 P1 109.4(5) . . ?
C59 C56 C57 104.6(7) . . ?
C55 C52 P1 116.3(5) . . ?
C54 C52 P1 109.2(5) . . ?
C54 C52 C55 108.0(7) . . ?
C53 C52 P1 109.5(6) . . ?
C53 C52 C55 108.7(6) . . ?
C53 C52 C54 104.3(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C51 C48 P1 107.8(5) . . ?
C51 C48 C49 108.9(7) . . ?
C50 C48 P1 109.4(5) . . ?
C50 C48 C51 106.6(7) . . ?
C50 C48 C49 108.4(7) . . ?
C49 C48 P1 115.4(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.7 . . ?
C1A C1B H1BB 108.7 . . ?
C1A C1B C1C 114.4(16) . . ?
H1BA C1B H1BB 107.6 . . ?
C1C C1B H1BA 108.7 . . ?
C1C C1B H1BB 108.7 . . ?
C1B C1C H1CA 109.0 . . ?
C1B C1C H1CB 109.0 . . ?
C1B C1C C1D 113.0(14) . . ?
H1CA C1C H1CB 107.8 . . ?
C1D C1C H1CA 109.0 . . ?
C1D C1C H1CB 109.0 . . ?
C1C C1D H1DA 109.6 . . ?
C1C C1D H1DB 109.6 . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D C1C 110.3(14) . . ?
C1E C1D H1DA 109.6 . . ?
C1E C1D H1DB 109.6 . . ?
C1D C1E H1EA 110.1 . . ?
C1D C1E H1EB 110.1 . . ?
C1D C1E C1F 108.1(14) . . ?
H1EA C1E H1EB 108.4 . . ?
C1F C1E H1EA 110.1 . . ?
C1F C1E H1EB 110.1 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C71 C1G H1GA 109.5 . . ?
C71 C1G H1GB 109.5 . . ?
C71 C1G H1GC 109.5 . . ?
C1G C71 H71A 106.2 . . ?
C1G C71 H71B 106.2 . . ?
C1G C71 C1H 124(3) . . ?
H71A C71 H71B 106.4 . . ?
C1H C71 H71A 106.2 . . ?
C1H C71 H71B 106.2 . . ?
C71 C1H H1HA 107.2 . . ?
C71 C1H H1HB 107.2 . . ?
H1HA C1H H1HB 106.8 . . ?
C1I C1H C71 121(3) . . ?
C1I C1H H1HA 107.2 . . ?
C1I C1H H1HB 107.2 . . ?
C1H C1I H1IA 101.0 . . ?
C1H C1I H1IB 101.0 . . ?
C1H C1I C1J 144(2) . . ?
H1IA C1I H1IB 104.5 . . ?
C1J C1I H1IA 101.0 . . ?
C1J C1I H1IB 101.0 . . ?
C1I C1J H1JA 106.0 . . ?
C1I C1J H1JB 106.0 . . ?
H1JA C1J H1JB 106.3 . . ?
C1K C1J C1I 125(2) . . ?
C1K C1J H1JA 106.0 . . ?
C1K C1J H1JB 106.0 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 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 P1 2.2073(14) . ?
Cu1 C60 1.919(4) . ?
Al1 O1 1.950(3) . ?
Al1 N2 1.898(4) . ?
Al1 N1 1.906(4) . ?
Al1 C61 1.974(4) . ?
P1 C56 1.908(7) . ?
P1 C52 1.890(7) . ?
P1 C48 1.888(7) . ?
O1 C15 1.417(5) . ?
O1 C6 1.412(5) . ?
N2 C14 1.402(6) . ?
N2 C24 1.447(6) . ?
N1 C1 1.394(6) . ?
N1 C36 1.442(5) . ?
C15 C10 1.369(6) . ?
C15 C14 1.387(7) . ?
C10 C11 1.409(7) . ?
C10 C7 1.546(7) . ?
C60 C65 1.477(8) . ?
C60 C61 1.361(7) . ?
C65 C66 1.396(7) . ?
C65 C70 1.397(7) . ?
C14 C13 1.396(7) . ?
C1 C6 1.394(6) . ?
C1 C2 1.396(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C61 C62 1.521(8) . ?
C6 C5 1.374(7) . ?
C36 C37 1.413(7) . ?
C36 C41 1.413(8) . ?
C24 C25 1.403(8) . ?
C24 C29 1.418(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C4 C3 1.415(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(7) . ?
C28 C27 1.364(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(7) . ?
C5 C7 1.531(7) . ?
C70 H70 0.9300 . ?
C70 C69 1.374(9) . ?
C25 C33 1.527(7) . ?
C25 C26 1.399(8) . ?
C7 C8 1.535(8) . ?
C7 C9 1.530(7) . ?
C37 C38 1.398(7) . ?
C37 C45 1.513(8) . ?
C3 C20 1.548(7) . ?
C29 C30 1.514(8) . ?
C12 C13 1.402(7) . ?
C12 C16 1.531(8) . ?
C33 H33 0.9800 . ?
C33 C35 1.529(8) . ?
C33 C34 1.534(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(9) . ?
C41 C42 1.503(9) . ?
C41 C40 1.409(8) . ?
C26 H26 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.530(7) . ?
C30 C32 1.536(8) . ?
C13 H13 0.9300 . ?
C16 C17 1.453(9) . ?
C16 C19 1.498(9) . ?
C16 C18 1.594(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C68 1.384(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C47 1.539(9) . ?
C45 C46 1.544(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.521(8) . ?
C42 H42 0.9800 . ?
C42 C44 1.529(10) . ?
C42 C43 1.518(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C20 C23 1.568(10) . ?
C20 C21 1.514(10) . ?
C20 C22 1.475(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.369(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C68 H68 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.534(9) . ?
C56 C57 1.537(9) . ?
C56 C58 1.522(9) . ?
C56 C59 1.531(12) . ?
C52 C55 1.546(8) . ?
C52 C54 1.526(11) . ?
C52 C53 1.523(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C48 C51 1.563(13) . ?
C48 C50 1.550(12) . ?
C48 C49 1.569(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.513(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.533(12) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.541(12) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.533(12) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.542(13) . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?
C1G C71 1.11(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C1H 1.70(4) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C1I 1.40(3) . ?
C1I H1IA 0.9700 . ?
C1I H1IB 0.9700 . ?
C1I C1J 1.53(3) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1J C1K 1.20(3) . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C52 C55 -163.4(6) . . . . ?
Cu1 P1 C52 C54 -40.9(6) . . . . ?
Cu1 P1 C52 C53 72.8(5) . . . . ?
Cu1 P1 C48 C51 -44.0(6) . . . . ?
Cu1 P1 C48 C50 71.6(6) . . . . ?
Cu1 P1 C48 C49 -165.9(6) . . . . ?
Cu1 C60 C65 C66 43.9(6) . . . . ?
Cu1 C60 C65 C70 -136.2(4) . . . . ?
Cu1 C60 C61 Al1 -171.9(2) . . . . ?
Cu1 C60 C61 C62 7.9(7) . . . . ?
Al1 O1 C15 C10 -172.7(3) . . . . ?
Al1 O1 C15 C14 1.8(4) . . . . ?
Al1 O1 C6 C1 -1.8(5) . . . . ?
Al1 O1 C6 C5 172.1(4) . . . . ?
Al1 N2 C14 C15 1.6(5) . . . . ?
Al1 N2 C14 C13 179.6(4) . . . . ?
Al1 N2 C24 C25 -95.6(5) . . . . ?
Al1 N2 C24 C29 87.5(5) . . . . ?
Al1 N1 C1 C6 -2.9(6) . . . . ?
Al1 N1 C1 C2 179.4(4) . . . . ?
Al1 N1 C36 C37 98.2(5) . . . . ?
Al1 N1 C36 C41 -83.0(6) . . . . ?
Al1 C61 C62 C63 80.8(5) . . . . ?
O1 Al1 N2 C14 -0.4(3) . . . . ?
O1 Al1 N2 C24 -161.4(4) . . . . ?
O1 C15 C10 C11 178.9(4) . . . . ?
O1 C15 C10 C7 -0.2(6) . . . . ?
O1 C15 C14 N2 -2.2(6) . . . . ?
O1 C15 C14 C13 179.5(4) . . . . ?
O1 C6 C5 C4 -179.0(4) . . . . ?
O1 C6 C5 C7 0.5(7) . . . . ?
N2 C14 C13 C12 -174.4(5) . . . . ?
N2 C24 C25 C33 0.2(7) . . . . ?
N2 C24 C25 C26 -178.4(5) . . . . ?
N2 C24 C29 C28 178.6(4) . . . . ?
N2 C24 C29 C30 1.3(7) . . . . ?
N1 Al1 N2 C14 -76.8(4) . . . . ?
N1 Al1 N2 C24 122.2(4) . . . . ?
N1 C1 C6 O1 3.0(6) . . . . ?
N1 C1 C6 C5 -170.3(5) . . . . ?
N1 C1 C2 C3 173.0(5) . . . . ?
N1 C36 C37 C38 -179.5(5) . . . . ?
N1 C36 C37 C45 3.5(7) . . . . ?
N1 C36 C41 C42 -1.8(7) . . . . ?
N1 C36 C41 C40 177.6(5) . . . . ?
C15 O1 C6 C1 -130.3(4) . . . . ?
C15 O1 C6 C5 43.6(6) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C15 C10 C7 C5 41.1(6) . . . . ?
C15 C10 C7 C8 -75.6(5) . . . . ?
C15 C10 C7 C9 163.7(4) . . . . ?
C15 C14 C13 C12 3.6(7) . . . . ?
C10 C15 C14 N2 171.7(4) . . . . ?
C10 C15 C14 C13 -6.6(7) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C16 -179.5(5) . . . . ?
C60 C65 C66 C67 178.8(5) . . . . ?
C60 C65 C70 C69 180.0(5) . . . . ?
C60 C61 C62 C63 -99.1(6) . . . . ?
C65 C60 C61 Al1 5.6(6) . . . . ?
C65 C60 C61 C62 -174.6(4) . . . . ?
C65 C66 C67 C68 0.3(8) . . . . ?
C65 C70 C69 C68 2.1(9) . . . . ?
C14 N2 C24 C25 103.5(5) . . . . ?
C14 N2 C24 C29 -73.5(5) . . . . ?
C14 C15 C10 C11 5.3(7) . . . . ?
C14 C15 C10 C7 -173.9(4) . . . . ?
C1 N1 C36 C37 -91.0(5) . . . . ?
C1 N1 C36 C41 87.8(5) . . . . ?
C1 C6 C5 C4 -6.1(8) . . . . ?
C1 C6 C5 C7 173.4(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C20 -176.3(5) . . . . ?
C11 C10 C7 C5 -137.9(5) . . . . ?
C11 C10 C7 C8 105.4(6) . . . . ?
C11 C10 C7 C9 -15.3(7) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C11 C12 C16 C17 -124.3(7) . . . . ?
C11 C12 C16 C19 4.9(9) . . . . ?
C11 C12 C16 C18 121.0(6) . . . . ?
C61 Al1 N2 C14 107.2(3) . . . . ?
C61 Al1 N2 C24 -53.7(5) . . . . ?
C61 C60 C65 C66 -133.8(5) . . . . ?
C61 C60 C65 C70 46.2(7) . . . . ?
C61 C62 C63 C64 -175.5(5) . . . . ?
C6 O1 C15 C10 -43.5(5) . . . . ?
C6 O1 C15 C14 131.0(4) . . . . ?
C6 C1 C2 C3 -4.6(7) . . . . ?
C6 C5 C7 C10 -41.1(6) . . . . ?
C6 C5 C7 C8 75.6(6) . . . . ?
C6 C5 C7 C9 -163.7(5) . . . . ?
C36 N1 C1 C6 -175.1(4) . . . . ?
C36 N1 C1 C2 7.3(8) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C36 C37 C45 C47 -138.6(5) . . . . ?
C36 C37 C45 C46 99.5(6) . . . . ?
C36 C41 C42 C44 125.0(6) . . . . ?
C36 C41 C42 C43 -111.1(6) . . . . ?
C36 C41 C40 C39 3.2(9) . . . . ?
C24 N2 C14 C15 165.7(4) . . . . ?
C24 N2 C14 C13 -16.3(7) . . . . ?
C24 C25 C33 C35 -71.9(7) . . . . ?
C24 C25 C33 C34 164.2(5) . . . . ?
C24 C25 C26 C27 1.0(8) . . . . ?
C24 C29 C30 C31 -126.5(5) . . . . ?
C24 C29 C30 C32 111.7(5) . . . . ?
C66 C65 C70 C69 0.0(8) . . . . ?
C66 C67 C68 C69 1.8(9) . . . . ?
C4 C5 C7 C10 138.4(5) . . . . ?
C4 C5 C7 C8 -104.9(6) . . . . ?
C4 C5 C7 C9 15.8(8) . . . . ?
C4 C3 C20 C23 -58.1(8) . . . . ?
C4 C3 C20 C21 -172.5(7) . . . . ?
C4 C3 C20 C22 59.2(9) . . . . ?
C28 C29 C30 C31 56.2(6) . . . . ?
C28 C29 C30 C32 -65.7(6) . . . . ?
C28 C27 C26 C25 -0.7(9) . . . . ?
C2 C1 C6 O1 -179.0(4) . . . . ?
C2 C1 C6 C5 7.7(8) . . . . ?
C2 C3 C20 C23 119.0(6) . . . . ?
C2 C3 C20 C21 4.7(9) . . . . ?
C2 C3 C20 C22 -123.6(8) . . . . ?
C5 C4 C3 C2 1.0(8) . . . . ?
C5 C4 C3 C20 178.1(5) . . . . ?
C70 C65 C66 C67 -1.2(7) . . . . ?
C70 C69 C68 C67 -3.0(9) . . . . ?
C25 C24 C29 C28 1.7(7) . . . . ?
C25 C24 C29 C30 -175.7(4) . . . . ?
C7 C10 C11 C12 178.1(5) . . . . ?
C37 C36 C41 C42 177.1(5) . . . . ?
C37 C36 C41 C40 -3.5(7) . . . . ?
C37 C38 C39 C40 -1.0(10) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C3 C4 C5 C7 -178.1(5) . . . . ?
C29 C24 C25 C33 177.1(5) . . . . ?
C29 C24 C25 C26 -1.5(7) . . . . ?
C29 C28 C27 C26 1.0(9) . . . . ?
C33 C25 C26 C27 -177.6(5) . . . . ?
C38 C37 C45 C47 44.4(7) . . . . ?
C38 C37 C45 C46 -77.5(7) . . . . ?
C27 C28 C29 C24 -1.4(7) . . . . ?
C27 C28 C29 C30 176.1(5) . . . . ?
C41 C36 C37 C38 1.7(7) . . . . ?
C41 C36 C37 C45 -175.4(5) . . . . ?
C41 C40 C39 C38 -1.0(10) . . . . ?
C26 C25 C33 C35 106.7(6) . . . . ?
C26 C25 C33 C34 -17.3(8) . . . . ?
C13 C12 C16 C17 57.6(8) . . . . ?
C13 C12 C16 C19 -173.3(6) . . . . ?
C13 C12 C16 C18 -57.2(7) . . . . ?
C16 C12 C13 C14 178.2(5) . . . . ?
C45 C37 C38 C39 177.8(6) . . . . ?
C42 C41 C40 C39 -177.4(6) . . . . ?
C40 C41 C42 C44 -54.4(7) . . . . ?
C40 C41 C42 C43 69.5(8) . . . . ?
C56 P1 C52 C55 -45.5(7) . . . . ?
C56 P1 C52 C54 77.0(6) . . . . ?
C56 P1 C52 C53 -169.3(5) . . . . ?
C56 P1 C48 C51 -161.4(5) . . . . ?
C56 P1 C48 C50 -45.7(6) . . . . ?
C56 P1 C48 C49 76.8(7) . . . . ?
C52 P1 C48 C51 78.4(6) . . . . ?
C52 P1 C48 C50 -166.0(6) . . . . ?
C52 P1 C48 C49 -43.5(8) . . . . ?
C48 P1 C52 C55 75.1(7) . . . . ?
C48 P1 C52 C54 -162.4(5) . . . . ?
C48 P1 C52 C53 -48.7(6) . . . . ?
C1A C1B C1C C1D 177(3) . . . . ?
C1B C1C C1D C1E 171(2) . . . . ?
C1C C1D C1E C1F 178(2) . . . . ?
C1G C71 C1H C1I 110(4) . . . . ?
C71 C1H C1I C1J -114(4) . . . . ?
C1H C1I C1J C1K 175(4) . . . . ?
