#------------------------------------------------------------------------------
#$Date: 2021-09-24 01:23:15 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564721.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_1564721
loop_
_publ_author_name
'Aldridge, Simon'
'McManus, Caitilín'
'Hicks, Jamie'
'Goicoechea, Jose M.'
'Cui, Xianlu'
'Zhao, Lili'
'Frenking, Gernot'
_publ_section_title
;
 Coinage metal aluminyl complexes: probing regiochemistry and mechanism in
 the insertion and reduction of carbon dioxide
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04676D
_journal_year                    2021
_chemical_formula_moiety         'C60 H89 Ag Al N2 O4 P, 2.5(C6 H6)'
_chemical_formula_sum            'C75 H104 Ag Al N2 O4 P'
_chemical_formula_weight         1263.42
_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             2021-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.433(4)
_cell_angle_beta                 99.104(3)
_cell_angle_gamma                91.609(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0018(4)
_cell_length_b                   15.7611(7)
_cell_length_c                   19.2597(10)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      73.9120
_cell_measurement_theta_min      4.6330
_cell_volume                     3557.5(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_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 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  28.00   1.00   10.00    --  -42.53  38.00  30.00   72
  2  ω    -42.00 -17.00   1.00   10.00    --  -42.53  38.00 -90.00   25
  3  ω   -113.00 -23.00   1.00   10.00    --  -42.53 -57.00 120.00   90
  4  ω    -82.00 -55.00   1.00   10.00    --  -42.53-155.00 -95.00   27
  5  ω      3.00  28.00   1.00   10.00    --  -42.53  57.00 -90.00   25
  6  ω    -69.00  -9.00   1.00   10.00    --  -42.53  57.00 -90.00   60
  7  ω     -1.00  26.00   1.00   10.00    --  -42.53  38.00 -90.00   27
  8  ω     58.00 117.00   1.00   10.00    --   42.53 178.00-180.00   59
  9  ω     88.00 129.00   1.00   10.00    --   42.53 178.00  90.00   41
 10  ω     95.00 149.00   1.00   32.00    --  111.00 125.00   0.00   54
 11  ω     85.00 118.00   1.00   32.00    --  111.00-125.00 -30.00   33
 12  ω     91.00 155.00   1.00   32.00    --  111.00 -15.00-150.00   64
 13  ω     51.00 136.00   1.00   32.00    --  111.00 -61.00-180.00   85
 14  ω     51.00  89.00   1.00   32.00    --  111.00 -30.00  60.00   38
 15  ω     40.00  96.00   1.00   32.00    --  111.00 -45.00 -60.00   56
 16  ω     81.00 164.00   1.00   32.00    --  111.00  15.00 150.00   83
 17  ω     65.00  97.00   1.00   32.00    --  111.00 -45.00  30.00   32
 18  ω     71.00 117.00   1.00   32.00    --  111.00-125.00-120.00   46
 19  ω     42.00  72.00   1.00   32.00    --  111.00-125.00 -60.00   30
 20  ω     70.00  96.00   1.00   32.00    --  111.00 -45.00 -30.00   26
 21  ω     37.00  83.00   1.00   32.00    --  111.00 -95.00 -30.00   46
 22  ω     32.00  75.00   1.00   32.00    --  111.00 -15.00-150.00   43
 23  ω     76.00 118.00   1.00   32.00    --  111.00-125.00  60.00   42
 24  ω     79.00 140.00   1.00   32.00    --  111.00 -77.00   0.00   61
 25  ω     42.00  80.00   1.00   32.00    --  111.00-125.00 120.00   38
 26  ω     91.00 116.00   1.00   32.00    --  111.00-125.00 120.00   25
 27  ω     45.00  70.00   1.00   32.00    --  111.00 -95.00 150.00   25
 28  ω     53.00  91.00   1.00   32.00    --  111.00 -30.00 120.00   38
 29  ω     59.00  86.00   1.00   32.00    --  111.00 -77.00  60.00   27
 30  ω     86.00 113.00   1.00   32.00    --  111.00  15.00-120.00   27
 31  ω    103.00 156.00   1.00   32.00    --  111.00  30.00  30.00   53
 32  ω     74.00 116.00   1.00   32.00    --  111.00-125.00  30.00   42
 33  ω    120.00 175.00   1.00   32.00    --  111.00  15.00-120.00   55
 34  ω     89.00 142.00   1.00   32.00    --  111.00 -77.00  60.00   53
 35  ω     44.00  69.00   1.00   32.00    --  111.00-125.00 -90.00   25
 36  ω     80.00 105.00   1.00   32.00    --  111.00-125.00 -90.00   25
 37  ω     51.00  76.00   1.00   32.00    --  111.00 -30.00-150.00   25
 38  ω    139.00 178.00   1.00   32.00    --  111.00  61.00  90.00   39
 39  ω     55.00  91.00   1.00   32.00    --  111.00 -30.00 -30.00   36
 40  ω    104.00 129.00   1.00   32.00    --  111.00-142.00-135.48   25
 41  ω     89.00 118.00   1.00   32.00    --  111.00-125.00 -60.00   29
 42  ω     47.00  88.00   1.00   32.00    --  111.00-142.00-135.48   41
;
_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      0.0655025000
_diffrn_orient_matrix_UB_12      0.0922952000
_diffrn_orient_matrix_UB_13      0.0197932000
_diffrn_orient_matrix_UB_21      -0.0202560000
_diffrn_orient_matrix_UB_22      -0.0174137000
_diffrn_orient_matrix_UB_23      -0.0858079000
_diffrn_orient_matrix_UB_31      -0.0992262000
_diffrn_orient_matrix_UB_32      0.0514083000
_diffrn_orient_matrix_UB_33      0.0106691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.403
_diffrn_reflns_theta_min         3.899
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74787
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       plate
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0615
_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)+(0.0695P)²+0.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9470
_reflns_number_total             14719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04676d2.cif
_cod_data_source_block           6-Ag
_cod_database_code               1564721
_publcif_datablock.id            {3c09b2b0-5199-44b2-88d2-aa117959fec7}
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C70 H70 Al1 Ag1 N2 O4 P1'
_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   0.943
_shelx_estimated_absorpt_t_min   0.665
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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
 C76-C75 = C75-C74
 1.4 with sigma of 0.008
 C74_$1-C76
 1.4 with sigma of 0.008
 C69-C68 = C68_$2-C70 = C69_$2-C70_$2
 1.4 with sigma of 0.008
 C71-C72 = C72-C73
 1.4 with sigma of 0.008
 C74_$1-C75
 2.4 with sigma of 0.008
 C76-C74
 2.4 with sigma of 0.008
 C75-C76_$1
 2.4 with sigma of 0.008
 C69-C68_$2
 2.4 with sigma of 0.008
 C70-C69_$2
 2.4 with sigma of 0.008
 C68_$2-C70_$2
 2.4 with sigma of 0.008
 C71-C73
 2.4 with sigma of 0.008
 C72-C71_$3
 2.4 with sigma of 0.008
 C73_$3-C72
 2.4 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C76 \\sim C75 \\sim C74: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C69 \\sim C68 \\sim C70 \\sim C69 \\sim C70 \\sim C68: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=
 Sof(C10A)=Sof(H10d)=Sof(H10e)=Sof(H10f)=1-FVAR(1)
 Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C46(H46), C31(H31), C43(H43)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C5(H5), C3(H3), C18(H18), C39(H39), C41(H41), C29(H29), C40(H40),
 C28(H28), C27(H27), C67(H67), C64(H64), C66(H66), C65(H65), C63(H63), C72(H72),
  C71(H71), C68(H68), C73(H73), C62(H62), C76(H76), C70(H70), C74(H74),
 C75(H75), C69(H69)
5.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C13(H13a,H13b,H13c), C32(H32a,H32b,H32c), C47(H47a,H47b,
 H47c), C0AA(H0Aa,H0Ab,H0Ac), C60(H60a,H60b,H60c), C35(H35a,H35b,H35c),
 C33(H33a,H33b,H33c), C51(H51a,H51b,H51c), C36(H36a,H36b,H36c), C22(H22a,H22b,
 H22c), C55(H55a,H55b,H55c), C45(H45a,H45b,H45c), C23(H23a,H23b,H23c), C58(H58a,
 H58b,H58c), C50(H50a,H50b,H50c), C44(H44a,H44b,H44c), C54(H54a,H54b,H54c),
 C24(H24a,H24b,H24c), C59(H59a,H59b,H59c), C52(H52a,H52b,H52c), C56(H56a,H56b,
 H56c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C9A(H9Aa,H9Ab,
 H9Ac), C8A(H8Aa,H8Ab,H8Ac), C10A(H10d,H10e,H10f)
;
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.827
_publcif_funding_html
;
;
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
Ag1 Ag 0.60285(3) 0.00702(3) 0.44453(2) 0.03829(11) Uani 1 1 d . . . . .
Al1 Al 0.67845(8) 0.27187(8) 0.70899(7) 0.0247(2) Uani 1 1 d . . . . .
P1 P 0.73348(8) -0.00399(8) 0.37132(7) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.8138(2) 0.34086(19) 0.72204(17) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.1904(2) 0.67472(17) 0.0308(6) Uani 1 1 d . . . . .
O2 O 0.6806(2) 0.1845(2) 0.61034(17) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.7519(2) 0.2425(2) 0.7873(2) 0.0260(7) Uani 1 1 d . . . . .
O1 O 0.5389(3) 0.0798(3) 0.5529(2) 0.0515(10) Uani 1 1 d . . . . .
N1 N 0.6257(2) 0.3801(2) 0.7053(2) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.8052(3) 0.4315(3) 0.7261(2) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.8897(3) 0.3378(3) 0.7811(2) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.5205(3) 0.3931(3) 0.6781(3) 0.0296(9) Uani 1 1 d . . . . .
C17 C 0.8557(3) 0.2823(3) 0.8152(2) 0.0267(8) Uani 1 1 d . . . . .
C20 C 1.0523(3) 0.3871(3) 0.8652(3) 0.0314(9) Uani 1 1 d . . . . .
H20 H 1.117378 0.421754 0.882234 0.038 Uiso 1 1 calc R . . . .
C37 C 0.7181(3) 0.1792(3) 0.8182(3) 0.0280(8) Uani 1 1 d . . . . .
C5 C 0.6876(3) 0.5397(3) 0.7193(3) 0.0348(10) Uani 1 1 d . . . . .
H5 H 0.620233 0.555698 0.709199 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4507(3) 0.4239(3) 0.7300(3) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.7012(3) 0.4506(3) 0.7149(2) 0.0261(8) Uani 1 1 d . . . . .
C11 C 0.8932(3) 0.4922(3) 0.7469(3) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.9830(3) 0.3945(3) 0.8053(3) 0.0260(8) Uani 1 1 d . . . . .
C3 C 0.8760(3) 0.5824(3) 0.7527(3) 0.0342(10) Uani 1 1 d . . . . .
H3 H 0.932593 0.626688 0.765945 0.041 Uiso 1 1 calc R . . . .
C19 C 1.0269(3) 0.3292(3) 0.9002(3) 0.0326(9) Uani 1 1 d . . . . .
C38 C 0.6795(3) 0.2122(3) 0.8860(3) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.9987(3) 0.4562(3) 0.7628(3) 0.0285(9) Uani 1 1 d . . . . .
C42 C 0.7263(4) 0.0833(3) 0.7795(3) 0.0352(10) Uani 1 1 d . . . . .
C18 C 0.9291(3) 0.2760(3) 0.8745(3) 0.0318(9) Uani 1 1 d . . . . .
H18 H 0.912803 0.236128 0.897018 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6516(4) 0.1500(4) 0.9170(3) 0.0425(11) Uani 1 1 d . . . . .
H39 H 0.626537 0.171740 0.962968 0.051 Uiso 1 1 calc R . . . .
C61 C 0.5896(4) 0.1485(3) 0.6102(3) 0.0345(10) Uani 1 1 d . . . . .
C14 C 1.0840(3) 0.5366(3) 0.8096(3) 0.0370(10) Uani 1 1 d . . . . .
H14A H 1.092540 0.573385 0.781025 0.055 Uiso 1 1 calc GR . . . .
H14B H 1.148886 0.512157 0.819600 0.055 Uiso 1 1 calc GR . . . .
H14C H 1.064191 0.574563 0.857527 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.7732(4) 0.6059(3) 0.7386(3) 0.0379(11) Uani 1 1 d . . . . .
C21 C 1.1042(4) 0.3267(4) 0.9682(3) 0.0412(11) Uani 1 1 d . . . . .
C13 C 1.0319(3) 0.3982(3) 0.6860(3) 0.0367(10) Uani 1 1 d . . . . .
H13A H 0.976952 0.350226 0.653971 0.055 Uiso 1 1 calc GR . . . .
H13B H 1.094428 0.370506 0.695506 0.055 Uiso 1 1 calc GR . . . .
H13C H 1.045044 0.437631 0.660421 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.6971(4) 0.0242(4) 0.8110(3) 0.0434(12) Uani 1 1 d . . . . .
H41 H 0.701702 -0.039170 0.785329 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3498(4) 0.4398(4) 0.7008(3) 0.0432(12) Uani 1 1 d . . . . .
H29 H 0.302262 0.460350 0.733908 0.052 Uiso 1 1 calc R . . . .
C34 C 0.5595(4) 0.3373(4) 0.5413(3) 0.0469(13) Uani 1 1 d . . . . .
H34 H 0.622886 0.321319 0.566509 0.056 Uiso 1 1 calc R . . . .
C40 C 0.6614(4) 0.0560(4) 0.8791(3) 0.0451(12) Uani 1 1 d . . . . .
H40 H 0.643810 0.014716 0.900013 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4894(3) 0.3759(3) 0.6002(3) 0.0368(10) Uani 1 1 d . . . . .
C46 C 0.6650(4) 0.3141(4) 0.9280(3) 0.0455(12) Uani 1 1 d . . . . .
H46 H 0.672249 0.344683 0.893387 0.055 Uiso 1 1 calc R . . . .
C31 C 0.4809(4) 0.4386(4) 0.8126(3) 0.0398(11) Uani 1 1 d . . . . .
H31 H 0.520125 0.386833 0.813772 0.048 Uiso 1 1 calc R . . . .
C53 C 0.6782(5) -0.0083(4) 0.2730(4) 0.0515(13) Uani 1 1 d . . . . .
C43 C 0.7652(5) 0.0432(4) 0.7031(4) 0.0565(16) Uani 1 1 d . . . . .
H43 H 0.769644 0.092782 0.684824 0.068 Uiso 1 1 calc R . . . .
C57 C 0.7961(4) -0.1155(4) 0.3607(4) 0.0472(12) Uani 1 1 d . . . . .
C49 C 0.8343(4) 0.1005(4) 0.4258(4) 0.0506(14) Uani 1 1 d . . . . .
C28 C 0.3200(4) 0.4256(4) 0.6251(4) 0.0512(14) Uani 1 1 d . . . . .
H28 H 0.253195 0.437141 0.607716 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3883(4) 0.3946(4) 0.5752(3) 0.0485(13) Uani 1 1 d . . . . .
H27 H 0.367599 0.385782 0.524130 0.058 Uiso 1 1 calc R . . . .
C32 C 0.3876(4) 0.4388(4) 0.8518(4) 0.0521(14) Uani 1 1 d . . . . .
H32A H 0.352238 0.493152 0.857351 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.411674 0.439074 0.901633 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.340053 0.384197 0.820955 0.078 Uiso 1 1 calc GR . . . .
C7 C 0.7531(4) 0.7042(4) 0.7457(4) 0.0556(16) Uani 1 1 d . . . . .
C47 C 0.5557(5) 0.3277(5) 0.9491(4) 0.0614(17) Uani 1 1 d . . . . .
H47A H 0.503345 0.297184 0.903508 0.092 Uiso 1 1 calc GR . . . .
H47B H 0.547368 0.392863 0.971390 0.092 Uiso 1 1 calc GR . . . .
H47C H 0.548070 0.301519 0.985496 0.092 Uiso 1 1 calc GR . . . .
C0AA C 0.7478(5) 0.3622(4) 1.0007(4) 0.0608(17) Uani 1 1 d . . . . .
H0AA H 0.744575 0.331498 1.034629 0.091 Uiso 1 1 calc GR . . . .
H0AB H 0.735103 0.425967 1.026097 0.091 Uiso 1 1 calc GR . . . .
H0AC H 0.815944 0.359304 0.987069 0.091 Uiso 1 1 calc GR . . . .
C60 C 0.7232(6) -0.1987(4) 0.3037(5) 0.079(2) Uani 1 1 d . . . . .
H60A H 0.658190 -0.199073 0.321349 0.119 Uiso 1 1 calc GR . . . .
H60B H 0.754719 -0.254602 0.299170 0.119 Uiso 1 1 calc GR . . . .
H60C H 0.710361 -0.195400 0.254444 0.119 Uiso 1 1 calc GR . . . .
C35 C 0.5927(5) 0.4061(6) 0.5097(4) 0.0653(18) Uani 1 1 d . . . . .
H35A H 0.531741 0.423755 0.485535 0.098 Uiso 1 1 calc GR . . . .
H35B H 0.636320 0.377670 0.472540 0.098 Uiso 1 1 calc GR . . . .
H35C H 0.631101 0.460242 0.551067 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.5523(5) 0.5284(5) 0.8613(4) 0.0598(16) Uani 1 1 d . . . . .
H33A H 0.615496 0.526477 0.841058 0.090 Uiso 1 1 calc GR . . . .
H33B H 0.569099 0.534560 0.913528 0.090 Uiso 1 1 calc GR . . . .
H33C H 0.517023 0.580517 0.859762 0.090 Uiso 1 1 calc GR . . . .
C51 C 0.7783(5) 0.1900(4) 0.4513(5) 0.0638(18) Uani 1 1 d . . . . .
H51A H 0.753247 0.203198 0.407412 0.096 Uiso 1 1 calc GR . . . .
H51B H 0.826552 0.240916 0.488458 0.096 Uiso 1 1 calc GR . . . .
H51C H 0.720332 0.181613 0.474026 0.096 Uiso 1 1 calc GR . . . .
C36 C 0.5044(5) 0.2479(5) 0.4749(3) 0.0617(18) Uani 1 1 d . . . . .
H36A H 0.486576 0.203618 0.494934 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.550319 0.222270 0.438940 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.441808 0.261760 0.449346 0.093 Uiso 1 1 calc GR . . . .
C22 C 1.1219(5) 0.4243(5) 1.0348(4) 0.0639(17) Uani 1 1 d . . . . .
H22A H 1.152647 0.467769 1.018582 0.096 Uiso 1 1 calc GR . . . .
H22B H 1.167961 0.422599 1.078329 0.096 Uiso 1 1 calc GR . . . .
H22C H 1.055993 0.443327 1.049042 0.096 Uiso 1 1 calc GR . . . .
C55 C 0.5799(6) -0.0786(6) 0.2377(4) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.599228 -0.139747 0.229576 0.122 Uiso 1 1 calc GR . . . .
H55B H 0.548329 -0.077961 0.189421 0.122 Uiso 1 1 calc GR . . . .
H55C H 0.530846 -0.062032 0.272227 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.6921(7) -0.0372(5) 0.6411(4) 0.076(2) Uani 1 1 d . . . . .
H45A H 0.696490 -0.090943 0.652676 0.115 Uiso 1 1 calc GR . . . .
H45B H 0.711994 -0.050769 0.592098 0.115 Uiso 1 1 calc GR . . . .
H45C H 0.621543 -0.020559 0.639182 0.115 Uiso 1 1 calc GR . . . .
C23 C 1.2100(5) 0.3014(6) 0.9445(4) 0.078(2) Uani 1 1 d . . . . .
H23A H 1.201811 0.239655 0.904691 0.117 Uiso 1 1 calc GR . . . .
H23B H 1.259304 0.304191 0.988241 0.117 Uiso 1 1 calc GR . . . .
H23C H 1.235088 0.344563 0.925665 0.117 Uiso 1 1 calc GR . . . .
C58 C 0.8092(7) -0.1228(5) 0.4364(4) 0.075(2) Uani 1 1 d . . . . .
H58A H 0.848029 -0.067244 0.475756 0.113 Uiso 1 1 calc GR . . . .
H58B H 0.846514 -0.175414 0.433741 0.113 Uiso 1 1 calc GR . . . .
H58C H 0.741667 -0.130463 0.448486 0.113 Uiso 1 1 calc GR . . . .
C50 C 0.8872(6) 0.0972(5) 0.5006(5) 0.095(3) Uani 1 1 d . . . . .
H50A H 0.835051 0.085550 0.526706 0.142 Uiso 1 1 calc GR . . . .
H50B H 0.927446 0.155676 0.532727 0.142 Uiso 1 1 calc GR . . . .
H50C H 0.932731 0.048454 0.489771 0.142 Uiso 1 1 calc GR . . . .
C44 C 0.8760(7) 0.0161(6) 0.7179(7) 0.100(4) Uani 1 1 d . . . . .
H44A H 0.921618 0.070397 0.752491 0.150 Uiso 1 1 calc GR . . . .
H44B H 0.900727 -0.010764 0.670104 0.150 Uiso 1 1 calc GR . . . .
H44C H 0.875076 -0.028365 0.740400 0.150 Uiso 1 1 calc GR . . . .
C54 C 0.6425(7) 0.0854(6) 0.2794(5) 0.083(2) Uani 1 1 d . . . . .
H54A H 0.597316 0.105617 0.316540 0.125 Uiso 1 1 calc GR . . . .
H54B H 0.605318 0.079389 0.230196 0.125 Uiso 1 1 calc GR . . . .
H54C H 0.702505 0.130231 0.295439 0.125 Uiso 1 1 calc GR . . . .
C24 C 1.0649(6) 0.2615(6) 1.0000(6) 0.096(3) Uani 1 1 d . . . . .
H24A H 0.997115 0.276126 1.012362 0.144 Uiso 1 1 calc GR . . . .
H24B H 1.112676 0.267967 1.045704 0.144 Uiso 1 1 calc GR . . . .
H24C H 1.059963 0.198645 0.962297 0.144 Uiso 1 1 calc GR . . . .
C67 C 0.2177(10) 0.6685(7) 0.6915(7) 0.100(3) Uani 1 1 d . . . . .
H67 H 0.216094 0.635777 0.639114 0.120 Uiso 1 1 calc R . . . .
C59 C 0.9027(6) -0.1214(6) 0.3361(6) 0.084(3) Uani 1 1 d . . . . .
H59A H 0.895365 -0.119146 0.286477 0.127 Uiso 1 1 calc GR . . . .
H59B H 0.929256 -0.178672 0.333291 0.127 Uiso 1 1 calc GR . . . .
H59C H 0.950593 -0.070052 0.373036 0.127 Uiso 1 1 calc GR . . . .
C52 C 0.9146(6) 0.1140(6) 0.3795(7) 0.106(4) Uani 1 1 d . . . . .
H52A H 0.958378 0.063962 0.368233 0.160 Uiso 1 1 calc GR . . . .
H52B H 0.957103 0.171970 0.409071 0.160 Uiso 1 1 calc GR . . . .
H52C H 0.878527 0.114656 0.332196 0.160 Uiso 1 1 calc GR . . . .
C64 C 0.2271(10) 0.7630(7) 0.8463(7) 0.109(4) Uani 1 1 d . . . . .
H64 H 0.230451 0.794628 0.899040 0.131 Uiso 1 1 calc R . . . .
C56 C 0.7537(7) -0.0347(7) 0.2167(6) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.815420 0.008632 0.237967 0.137 Uiso 1 1 calc GR . . . .
H56B H 0.720645 -0.033303 0.169002 0.137 Uiso 1 1 calc GR . . . .
H56C H 0.772583 -0.096160 0.207676 0.137 Uiso 1 1 calc GR . . . .
C66 C 0.1371(9) 0.7178(8) 0.7176(8) 0.103(4) Uani 1 1 d . . . . .
H66 H 0.079259 0.718905 0.682895 0.123 Uiso 1 1 calc R . . . .
C65 C 0.1416(8) 0.7668(6) 0.7970(7) 0.092(3) Uani 1 1 d . . . . .
H65 H 0.087370 0.801217 0.815601 0.111 Uiso 1 1 calc R . . . .
C63 C 0.3063(9) 0.7148(7) 0.8206(8) 0.110(4) Uani 1 1 d . . . . .
H63 H 0.364297 0.713389 0.855169 0.132 Uiso 1 1 calc R . . . .
C72 C 0.8977(5) 0.0207(7) 1.0038(6) 0.107(4) Uani 1 1 d D . . . .
H72 H 0.828993 0.034595 1.006429 0.128 Uiso 1 1 calc R . . . .
C71 C 0.9414(7) 0.0170(7) 0.9414(5) 0.104(4) Uani 1 1 d D . . . .
H71 H 0.901574 0.028419 0.902027 0.125 Uiso 1 1 calc R . . . .
C68 C 0.4174(6) 1.0504(7) 0.9886(7) 0.178(6) Uani 1 1 d D U . . .
H68 H 0.362032 1.083898 0.981445 0.214 Uiso 1 1 calc R . . . .
C73 C 0.9583(8) 0.0032(7) 1.0625(5) 0.116(4) Uani 1 1 d D . . . .
H73 H 0.929720 0.005329 1.104478 0.139 Uiso 1 1 calc R . . . .
C8 C 0.8527(9) 0.7714(8) 0.7727(10) 0.067(4) Uani 0.644(13) 1 d . . P A 1
H8A H 0.886517 0.776841 0.822538 0.101 Uiso 0.644(13) 1 calc GR . P A 1
H8B H 0.834792 0.831312 0.775744 0.101 Uiso 0.644(13) 1 calc GR . P A 1
H8C H 0.899135 0.748206 0.736747 0.101 Uiso 0.644(13) 1 calc GR . P A 1
C9 C 0.6884(10) 0.7038(7) 0.6777(8) 0.064(3) Uani 0.644(13) 1 d . . P A 1
H9A H 0.722175 0.675275 0.634318 0.097 Uiso 0.644(13) 1 calc GR . P A 1
H9B H 0.677656 0.766455 0.684721 0.097 Uiso 0.644(13) 1 calc GR . P A 1
H9C H 0.622010 0.669211 0.668633 0.097 Uiso 0.644(13) 1 calc GR . P A 1
C62 C 0.3014(9) 0.6687(7) 0.7450(8) 0.109(4) Uani 1 1 d . . . . .
H62 H 0.356806 0.635330 0.727714 0.131 Uiso 1 1 calc R . . . .
C76 C 1.0070(12) 0.4105(5) 0.4950(8) 0.148(4) Uani 1 1 d D U . . .
H76 H 1.011985 0.350615 0.492393 0.178 Uiso 1 1 calc R . . . .
C70 C 0.4993(9) 0.9080(5) 0.9497(5) 0.175(6) Uani 1 1 d D U . . .
H70 H 0.498458 0.846005 0.916348 0.210 Uiso 1 1 calc R . . . .
C74 C 0.9197(8) 0.5499(10) 0.5318(7) 0.163(4) Uani 1 1 d D U . . .
H74 H 0.866795 0.583560 0.553545 0.195 Uiso 1 1 calc R . . . .
C10 C 0.6891(8) 0.7483(6) 0.8180(6) 0.058(3) Uani 0.644(13) 1 d . . P A 1
H10A H 0.627127 0.707763 0.808523 0.087 Uiso 0.644(13) 1 calc GR . P A 1
H10B H 0.669775 0.808344 0.822466 0.087 Uiso 0.644(13) 1 calc GR . P A 1
H10C H 0.733193 0.754317 0.865026 0.087 Uiso 0.644(13) 1 calc GR . P A 1
C9A C 0.8037(19) 0.7137(17) 0.6724(18) 0.089(9) Uani 0.356(13) 1 d . . P A 2
H9AA H 0.877527 0.707942 0.680085 0.134 Uiso 0.356(13) 1 calc GR . P A 2
H9AB H 0.792140 0.773124 0.671418 0.134 Uiso 0.356(13) 1 calc GR . P A 2
H9AC H 0.769994 0.665297 0.624333 0.134 Uiso 0.356(13) 1 calc GR . P A 2
C8A C 0.6387(17) 0.7149(13) 0.7179(14) 0.064(6) Uani 0.356(13) 1 d . . P A 2
H8AA H 0.612403 0.664633 0.668963 0.095 Uiso 0.356(13) 1 calc GR . P A 2
H8AB H 0.634839 0.772890 0.712811 0.095 Uiso 0.356(13) 1 calc GR . P A 2
H8AC H 0.597256 0.713666 0.754670 0.095 Uiso 0.356(13) 1 calc GR . P A 2
C10A C 0.806(2) 0.7728(13) 0.8109(16) 0.083(10) Uani 0.356(13) 1 d . . P A 2
H10D H 0.781377 0.769976 0.854517 0.124 Uiso 0.356(13) 1 calc GR . P A 2
H10E H 0.794458 0.831947 0.809256 0.124 Uiso 0.356(13) 1 calc GR . P A 2
H10F H 0.879333 0.765333 0.815468 0.124 Uiso 0.356(13) 1 calc GR . P A 2
C75 C 0.9269(9) 0.4599(10) 0.5256(7) 0.150(4) Uani 1 1 d D U . . .
H75 H 0.877321 0.432331 0.542095 0.181 Uiso 1 1 calc R . . . .
C69 C 0.4180(7) 0.9584(7) 0.9380(4) 0.172(6) Uani 1 1 d D U . . .
H69 H 0.363541 0.930631 0.896140 0.207 Uiso 1 1 calc R . . . .
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'
Ag Ag 0.1306 4.2820 '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'
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
O1 Ag1 P1 150.20(9) . . ?
O1 Ag1 P1 140.00(10) 2_656 . ?
O1 Ag1 O1 69.23(14) . 2_656 ?
O4 Al1 C61 131.35(16) . . ?
O3 Al1 O4 167.17(15) . . ?
O3 Al1 N2 102.81(15) . . ?
O3 Al1 N1 101.13(15) . . ?
O3 Al1 C61 35.83(15) . . ?
O2 Al1 O4 95.83(13) . . ?
O2 Al1 O3 71.35(13) . . ?
O2 Al1 N2 113.86(16) . . ?
O2 Al1 N1 110.40(16) . . ?
O2 Al1 C61 35.53(16) . . ?
N2 Al1 O4 82.46(14) . . ?
N2 Al1 N1 134.37(16) . . ?
N2 Al1 C61 113.31(17) . . ?
N1 Al1 O4 82.64(13) . . ?
N1 Al1 C61 108.88(17) . . ?
C53 P1 Ag1 111.77(18) . . ?
C53 P1 C57 109.8(3) . . ?
C53 P1 C49 110.0(3) . . ?
C57 P1 Ag1 106.91(19) . . ?
C49 P1 Ag1 108.31(19) . . ?
C49 P1 C57 110.0(2) . . ?
C1 O4 Al1 113.7(2) . . ?
C16 O4 Al1 113.5(2) . . ?
C16 O4 C1 112.9(3) . . ?
C61 O3 Al1 87.3(2) . . ?
C61 O2 Al1 88.2(3) . . ?
C17 N2 Al1 115.4(3) . . ?
C17 N2 C37 115.9(3) . . ?
C37 N2 Al1 128.5(3) . . ?
Ag1 O1 Ag1 110.77(14) . 2_656 ?
C61 O1 Ag1 125.1(3) . 2_656 ?
C61 O1 Ag1 122.4(3) . . ?
C25 N1 Al1 128.6(3) . . ?
C6 N1 Al1 115.3(3) . . ?
C6 N1 C25 114.7(3) . . ?
C6 C1 O4 112.3(3) . . ?
C11 C1 O4 120.0(3) . . ?
C11 C1 C6 127.4(4) . . ?
C17 C16 O4 113.1(3) . . ?
C15 C16 O4 120.2(4) . . ?
C15 C16 C17 126.3(4) . . ?
C30 C25 N1 119.7(4) . . ?
C26 C25 N1 119.2(4) . . ?
C26 C25 C30 121.1(4) . . ?
N2 C17 C18 128.9(4) . . ?
C16 C17 N2 115.5(4) . . ?
C16 C17 C18 115.6(4) . . ?
C15 C20 C19 121.8(4) . . ?
C38 C37 N2 120.3(4) . . ?
C38 C37 C42 120.1(4) . . ?
C42 C37 N2 119.6(4) . . ?
C6 C5 C4 121.3(4) . . ?
C25 C30 C29 117.3(5) . . ?
C25 C30 C31 121.9(4) . . ?
C29 C30 C31 120.8(4) . . ?
C1 C6 N1 115.9(4) . . ?
C5 C6 N1 128.9(4) . . ?
C5 C6 C1 115.0(4) . . ?
C1 C11 C3 115.6(4) . . ?
C1 C11 C12 117.3(4) . . ?
C3 C11 C12 127.1(4) . . ?
C16 C15 C20 115.6(4) . . ?
C16 C15 C12 116.7(4) . . ?
C20 C15 C12 127.7(4) . . ?
C11 C3 C4 120.3(4) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 C21 119.7(4) . . ?
C18 C19 C21 120.7(4) . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 C46 122.1(4) . . ?
C39 C38 C46 118.5(5) . . ?
C11 C12 C13 109.3(4) . . ?
C15 C12 C11 107.2(3) . . ?
C15 C12 C14 111.6(4) . . ?
C15 C12 C13 109.5(4) . . ?
C14 C12 C11 111.1(4) . . ?
C14 C12 C13 108.0(4) . . ?
C37 C42 C43 122.0(4) . . ?
C41 C42 C37 118.9(5) . . ?
C41 C42 C43 119.1(5) . . ?
C19 C18 C17 120.7(4) . . ?
C40 C39 C38 120.1(5) . . ?
O3 C61 Al1 56.9(2) . . ?
O2 C61 Al1 56.3(2) . . ?
O2 C61 O3 113.2(4) . . ?
O1 C61 Al1 178.3(4) . . ?
O1 C61 O3 123.8(4) . . ?
O1 C61 O2 123.0(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C7 118.9(4) . . ?
C3 C4 C7 120.9(4) . . ?
C19 C21 C22 109.1(4) . . ?
C23 C21 C19 109.9(5) . . ?
C23 C21 C22 107.8(5) . . ?
C24 C21 C19 113.2(4) . . ?
C24 C21 C22 106.3(6) . . ?
C24 C21 C23 110.3(6) . . ?
C40 C41 C42 121.8(5) . . ?
C28 C29 C30 121.9(5) . . ?
C26 C34 C35 113.3(5) . . ?
C26 C34 C36 109.9(5) . . ?
C35 C34 C36 109.8(5) . . ?
C41 C40 C39 119.7(5) . . ?
C25 C26 C34 123.0(4) . . ?
C25 C26 C27 118.7(5) . . ?
C27 C26 C34 118.4(5) . . ?
C38 C46 C47 112.0(5) . . ?
C38 C46 C0AA 112.0(5) . . ?
C0AA C46 C47 109.3(5) . . ?
C30 C31 C32 113.8(4) . . ?
C30 C31 C33 112.8(5) . . ?
C32 C31 C33 108.1(4) . . ?
C55 C53 P1 108.9(5) . . ?
C54 C53 P1 110.8(5) . . ?
C54 C53 C55 106.4(6) . . ?
C56 C53 P1 114.6(5) . . ?
C56 C53 C55 108.5(7) . . ?
C56 C53 C54 107.4(6) . . ?
C42 C43 C44 108.6(6) . . ?
C45 C43 C42 113.1(5) . . ?
C45 C43 C44 112.1(6) . . ?
C60 C57 P1 109.9(4) . . ?
C60 C57 C59 108.7(6) . . ?
C58 C57 P1 108.1(4) . . ?
C58 C57 C60 106.8(6) . . ?
C58 C57 C59 108.2(6) . . ?
C59 C57 P1 114.9(4) . . ?
C51 C49 P1 109.4(4) . . ?
C50 C49 P1 109.6(5) . . ?
C50 C49 C51 104.3(6) . . ?
C50 C49 C52 111.7(7) . . ?
C52 C49 P1 115.0(5) . . ?
C52 C49 C51 106.1(6) . . ?
C27 C28 C29 120.2(4) . . ?
C28 C27 C26 120.9(5) . . ?
C4 C7 C10 106.1(6) . . ?
C4 C7 C9A 103.9(9) . . ?
C4 C7 C8A 114.3(8) . . ?
C8 C7 C4 113.6(6) . . ?
C8 C7 C10 102.9(8) . . ?
C9 C7 C4 112.3(6) . . ?
C9 C7 C8 113.1(9) . . ?
C9 C7 C10 107.9(8) . . ?
C8A C7 C9A 97.6(14) . . ?
C10A C7 C4 114.2(10) . . ?
C10A C7 C9A 105.9(18) . . ?
C10A C7 C8A 117.8(16) . . ?
C66 C67 C62 118.0(12) . . ?
C63 C64 C65 121.6(13) . . ?
C67 C66 C65 119.9(10) . . ?
C64 C65 C66 118.5(11) . . ?
C62 C63 C64 119.3(11) . . ?
C71 C72 C73 119.2(7) . . ?
C73 C71 C72 120.5(6) 2_757 . ?
C69 C68 C70 119.4(7) . 2_677 ?
C71 C73 C72 120.3(7) 2_757 . ?
C63 C62 C67 122.7(12) . . ?
C75 C76 C74 120.3(7) . 2_766 ?
C69 C70 C68 120.3(7) . 2_677 ?
C75 C74 C76 119.0(7) . 2_766 ?
C74 C75 C76 120.7(7) . . ?
C70 C69 C68 120.2(7) . . ?
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
Ag1 P1 2.3416(12) . ?
Ag1 O1 2.249(4) . ?
Ag1 O1 2.284(3) 2_656 ?
Al1 O4 1.970(3) . ?
Al1 O3 1.870(3) . ?
Al1 O2 1.856(3) . ?
Al1 N2 1.878(4) . ?
Al1 N1 1.879(4) . ?
Al1 C61 2.230(4) . ?
P1 C53 1.890(6) . ?
P1 C57 1.908(6) . ?
P1 C49 1.898(5) . ?
O4 C1 1.407(5) . ?
O4 C16 1.400(5) . ?
O3 C61 1.307(6) . ?
O2 C61 1.297(5) . ?
N2 C17 1.399(5) . ?
N2 C37 1.439(5) . ?
O1 C61 1.266(6) . ?
N1 C25 1.436(5) . ?
N1 C6 1.396(5) . ?
C1 C6 1.396(5) . ?
C1 C11 1.370(6) . ?
C16 C17 1.385(6) . ?
C16 C15 1.384(5) . ?
C25 C30 1.408(7) . ?
C25 C26 1.403(7) . ?
C17 C18 1.407(6) . ?
C20 C15 1.393(6) . ?
C20 C19 1.393(7) . ?
C37 C38 1.382(6) . ?
C37 C42 1.411(6) . ?
C5 C6 1.392(6) . ?
C5 C4 1.400(6) . ?
C30 C29 1.412(6) . ?
C30 C31 1.499(7) . ?
C11 C3 1.408(6) . ?
C11 C12 1.532(5) . ?
C15 C12 1.528(6) . ?
C3 C4 1.410(6) . ?
C19 C18 1.406(6) . ?
C19 C21 1.534(6) . ?
C38 C39 1.401(7) . ?
C38 C46 1.517(7) . ?
C12 C14 1.531(6) . ?
C12 C13 1.536(6) . ?
C42 C41 1.372(7) . ?
C42 C43 1.528(8) . ?
C39 C40 1.387(8) . ?
C4 C7 1.535(7) . ?
C21 C22 1.544(8) . ?
C21 C23 1.530(8) . ?
C21 C24 1.505(9) . ?
C41 C40 1.368(8) . ?
C29 C28 1.373(8) . ?
C34 C26 1.515(7) . ?
C34 C35 1.521(9) . ?
C34 C36 1.535(8) . ?
C26 C27 1.408(6) . ?
C46 C47 1.536(8) . ?
C46 C0AA 1.526(8) . ?
C31 C32 1.526(7) . ?
C31 C33 1.530(7) . ?
C53 C55 1.540(9) . ?
C53 C54 1.524(9) . ?
C53 C56 1.520(10) . ?
C43 C45 1.518(10) . ?
C43 C44 1.529(10) . ?
C57 C60 1.510(8) . ?
C57 C58 1.491(10) . ?
C57 C59 1.529(9) . ?
C49 C51 1.544(8) . ?
C49 C50 1.516(10) . ?
C49 C52 1.538(10) . ?
C28 C27 1.368(9) . ?
C7 C8 1.529(12) . ?
C7 C9 1.437(12) . ?
C7 C10 1.658(13) . ?
C7 C9A 1.70(3) . ?
C7 C8A 1.54(2) . ?
C7 C10A 1.35(2) . ?
C67 C66 1.362(15) . ?
C67 C62 1.373(15) . ?
C64 C65 1.362(14) . ?
C64 C63 1.338(16) . ?
C66 C65 1.403(15) . ?
C63 C62 1.335(17) . ?
C72 C71 1.390(7) . ?
C72 C73 1.398(7) . ?
C71 C73 1.358(9) 2_757 ?
C68 C70 1.395(7) 2_677 ?
C68 C69 1.390(7) . ?
C76 C74 1.394(7) 2_766 ?
C76 C75 1.383(7) . ?
C70 C69 1.384(7) . ?
C74 C75 1.382(7) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
