#------------------------------------------------------------------------------
#$Date: 2021-09-24 01:23:15 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564715.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_1564715
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         'C94 H124 Al2 Cu K N4 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C97 H131 Al2 Cu K N4 O2'
_chemical_formula_weight         1541.65
_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
_audit_creation_date             2021-02-08
_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                97.788(2)
_cell_angle_beta                 101.490(2)
_cell_angle_gamma                107.207(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8390(3)
_cell_length_b                   18.1142(3)
_cell_length_c                   22.4774(5)
_cell_measurement_reflns_used    18606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      3.7400
_cell_volume                     4786.76(19)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.147
_diffrn_reflns_theta_min         3.640
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93397
_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            yellow
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       needle
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         19763
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0556
_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)+(0.1098P)²+1.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15976
_reflns_number_total             19763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04676d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4786.76(18)
_cod_database_code               1564715
_publcif_datablock.id            {a5ad1bca-5f95-47d0-b18f-edeabdbe7297}
_shelx_shelxl_version_number     2018/3
_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   0.952
_shelx_estimated_absorpt_t_min   0.741
_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
 C14-C15 = C14-C16 = C14-C17
 1.53 with sigma of 0.008
 C14-C15A = C14-C16A = C14-C17A
 1.53 with sigma of 0.008
 C45-C46 = C45-C47
 1.53 with sigma of 0.008
 C45A-C46A = C45A-C47A
 1.53 with sigma of 0.008
 C67-C68 = C67-C69 = C67-C70
 1.53 with sigma of 0.008
 C67-C68A = C67-C69A = C67-C70A
 1.53 with sigma of 0.008
 C95-C96 = C96-C97 = C97-C98 = C98-C99 = C99-C100
 1.53 with sigma of 0.008
 C15-C16 = C16-C17 = C17-C15
 2.5 with sigma of 0.008
 C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
 C46-C47
 2.5 with sigma of 0.008
 C46A-C47A
 2.5 with sigma of 0.008
 C68-C69 = C69-C70 = C70-C68
 2.5 with sigma of 0.008
 C68A-C69A = C69A-C70A = C70A-C68A
 2.5 with sigma of 0.008
 C95-C97 = C96-C98 = C97-C99 = C98-C100
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C45 \\sim C46 \\sim C47: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C45A \\sim C46A \\sim C47A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C67 \\sim C68A \\sim C69A \\sim C70A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C79)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=
 Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(3)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(3)
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(4)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
 Fixed Sof: C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5)
 H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45), C77(H77), C80(H80), C89(H89),
 C92(H92), C30A(H30A), C45A(H45A)
5.b Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C50(H50), C52(H52), C56(H56), C58(H58), C73(H73), C74(H74),
  C75(H75), C85(H85), C86(H86), C87(H87)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C100(H10A,H10B,H10C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C46A(H46D,H46E,H46F),
 C47A(H47D,H47E,H47F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,
 H70E,H70F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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
Cu1 Cu 0.37336(2) 0.65608(2) 0.73216(2) 0.02444(9) Uani 1 1 d . . . . .
K1 K 0.59633(5) 0.71673(3) 0.69549(3) 0.04360(14) Uani 1 1 d . . . . .
Al1 Al 0.39497(5) 0.52955(3) 0.73834(3) 0.02077(12) Uani 1 1 d . . . . .
Al2 Al 0.33800(5) 0.77917(3) 0.73027(2) 0.01925(12) Uani 1 1 d . . . . .
O1 O 0.38164(11) 0.47006(8) 0.80895(6) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.19699(11) 0.81090(7) 0.69793(6) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.54522(14) 0.52219(10) 0.76091(8) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.25614(14) 0.44393(10) 0.70039(8) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.38010(13) 0.83346(9) 0.66599(7) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.31240(14) 0.82260(10) 0.80671(7) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.47778(16) 0.45178(12) 0.83385(9) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.56637(17) 0.48106(12) 0.80745(9) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.66572(18) 0.46557(13) 0.83110(10) 0.0292(4) Uani 1 1 d . . . . .
H3 H 0.729958 0.485753 0.815737 0.035 Uiso 1 1 calc R . . . .
C4 C 0.67147(19) 0.42088(14) 0.87695(11) 0.0323(4) Uani 1 1 d . . . . .
C5 C 0.5763(2) 0.39025(14) 0.89928(11) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.580157 0.358991 0.929811 0.039 Uiso 1 1 calc R . . . .
C6 C 0.47587(18) 0.40488(12) 0.87742(10) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.36432(19) 0.37359(14) 0.89605(11) 0.0312(4) Uani 1 1 d . . . . .
C8 C 0.26972(18) 0.35402(13) 0.83658(11) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.1695(2) 0.28965(15) 0.81973(14) 0.0450(6) Uani 1 1 d . . . . .
H9 H 0.154863 0.253921 0.846737 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0912(2) 0.27755(16) 0.76380(16) 0.0527(7) Uani 1 1 d . . . . .
C11 C 0.1149(2) 0.32641(14) 0.72146(13) 0.0430(6) Uani 1 1 d . . . . .
H11 H 0.062699 0.315622 0.682318 0.052 Uiso 1 1 calc R . . . .
C12 C 0.21523(18) 0.39119(12) 0.73640(10) 0.0286(4) Uani 1 1 d . . . . .
C13 C 0.28380(17) 0.40324(11) 0.79563(10) 0.0261(4) Uani 1 1 d . . . . .
C14 C -0.0215(3) 0.20888(18) 0.74636(19) 0.0786(12) Uani 1 1 d D U . . .
C15 C -0.0230(6) 0.1491(4) 0.7870(4) 0.084(3) Uani 0.509(7) 1 d D U P A 1
H15A H -0.013644 0.174476 0.830017 0.126 Uiso 0.509(7) 1 calc GR . P A 1
H15B H 0.038736 0.128352 0.784733 0.126 Uiso 0.509(7) 1 calc GR . P A 1
H15C H -0.095076 0.105720 0.772727 0.126 Uiso 0.509(7) 1 calc GR . P A 1
C16 C -0.0227(7) 0.1580(4) 0.6794(3) 0.082(2) Uani 0.509(7) 1 d D U P A 1
H16A H -0.087581 0.109066 0.667420 0.123 Uiso 0.509(7) 1 calc GR . P A 1
H16B H 0.046978 0.145024 0.683533 0.123 Uiso 0.509(7) 1 calc GR . P A 1
H16C H -0.028147 0.189535 0.647537 0.123 Uiso 0.509(7) 1 calc GR . P A 1
C17 C -0.1179(6) 0.2373(5) 0.7343(5) 0.082(3) Uani 0.509(7) 1 d D U P A 1
H17A H -0.186161 0.192893 0.712481 0.124 Uiso 0.509(7) 1 calc GR . P A 1
H17B H -0.104146 0.276966 0.708530 0.124 Uiso 0.509(7) 1 calc GR . P A 1
H17C H -0.127722 0.261036 0.773712 0.124 Uiso 0.509(7) 1 calc GR . P A 1
C18 C 0.3515(2) 0.43857(16) 0.94287(12) 0.0398(5) Uani 1 1 d . . . . .
H18A H 0.277057 0.420161 0.951211 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.359397 0.486217 0.925609 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.410013 0.450731 0.981621 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.3596(2) 0.30096(16) 0.92496(13) 0.0428(6) Uani 1 1 d . . . . .
H19A H 0.285838 0.280084 0.933724 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.418906 0.316146 0.963675 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.370902 0.260298 0.895942 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.7809(2) 0.40518(17) 0.90422(13) 0.0414(6) Uani 1 1 d . . . . .
C21 C 0.8731(3) 0.4364(2) 0.87108(17) 0.0604(9) Uani 1 1 d . . . . .
H21A H 0.891424 0.493700 0.875398 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.846213 0.410921 0.826975 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.940569 0.424634 0.889649 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.8243(2) 0.4457(2) 0.97271(14) 0.0538(7) Uani 1 1 d . . . . .
H22A H 0.890780 0.432704 0.991254 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.765321 0.427312 0.994278 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.844776 0.503017 0.976586 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.7564(3) 0.3154(2) 0.89815(16) 0.0545(7) Uani 1 1 d . . . . .
H23A H 0.825286 0.305550 0.917271 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.730826 0.289379 0.854155 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.697629 0.294164 0.919178 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.64294(17) 0.58020(12) 0.75441(9) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.70460(18) 0.64606(13) 0.80331(10) 0.0291(4) Uani 1 1 d . . . . .
C26 C 0.8029(2) 0.70046(14) 0.79717(12) 0.0362(5) Uani 1 1 d . . . . .
H26 H 0.845235 0.744265 0.830275 0.043 Uiso 1 1 calc R . . . .
C27 C 0.8394(2) 0.69144(16) 0.74344(13) 0.0394(5) Uani 1 1 d . . . . .
H27 H 0.907475 0.728072 0.740312 0.047 Uiso 1 1 calc R . . . .
C28 C 0.7770(2) 0.62939(16) 0.69475(12) 0.0370(5) Uani 1 1 d . . . . .
H28 H 0.801289 0.624664 0.657581 0.044 Uiso 1 1 calc R . . . .
C29 C 0.67822(19) 0.57285(13) 0.69876(10) 0.0292(4) Uani 1 1 d . . . . .
C30 C 0.6091(15) 0.5009(12) 0.6439(5) 0.040(4) Uani 0.551(9) 1 d . . P B 1
H30 H 0.527464 0.485283 0.643658 0.048 Uiso 0.551(9) 1 calc R . P B 1
C31 C 0.6246(9) 0.5267(5) 0.5838(3) 0.089(3) Uani 0.551(9) 1 d . . P B 1
H31A H 0.609700 0.576665 0.583025 0.133 Uiso 0.551(9) 1 calc GR . P B 1
H31B H 0.571971 0.486159 0.548459 0.133 Uiso 0.551(9) 1 calc GR . P B 1
H31C H 0.702076 0.533981 0.580996 0.133 Uiso 0.551(9) 1 calc GR . P B 1
C32 C 0.6524(7) 0.4345(4) 0.6566(4) 0.086(3) Uani 0.551(9) 1 d . . P B 1
H32A H 0.615033 0.388834 0.622101 0.129 Uiso 0.551(9) 1 calc GR . P B 1
H32B H 0.636473 0.419861 0.695078 0.129 Uiso 0.551(9) 1 calc GR . P B 1
H32C H 0.733933 0.451702 0.660972 0.129 Uiso 0.551(9) 1 calc GR . P B 1
C33 C 0.6675(2) 0.66166(14) 0.86271(11) 0.0368(5) Uani 1 1 d . . . . .
H33 H 0.598121 0.616718 0.860418 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6375(3) 0.73749(17) 0.86884(14) 0.0502(6) Uani 1 1 d . . . . .
H34A H 0.703475 0.782279 0.869499 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.614395 0.746197 0.907462 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.575549 0.732619 0.833475 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.7579(3) 0.6648(2) 0.91991(13) 0.0554(7) Uani 1 1 d . . . . .
H35A H 0.777782 0.616547 0.914450 0.083 Uiso 1 1 calc GR . . . .
H35B H 0.728665 0.669094 0.956859 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.825007 0.710831 0.924993 0.083 Uiso 1 1 calc GR . . . .
C36 C 0.18355(18) 0.43295(13) 0.64010(10) 0.0287(4) Uani 1 1 d . . . . .
C37 C 0.1912(2) 0.38118(18) 0.58984(12) 0.0480(7) Uani 1 1 d . . . . .
C38 C 0.1182(3) 0.3691(2) 0.53119(13) 0.0545(7) Uani 1 1 d . . . . .
H38 H 0.124593 0.335397 0.496818 0.065 Uiso 1 1 calc R . . . .
C39 C 0.0378(3) 0.40516(18) 0.52283(12) 0.0507(7) Uani 1 1 d . . . . .
H39 H -0.012367 0.395421 0.483168 0.061 Uiso 1 1 calc R . . . .
C40 C 0.0304(2) 0.45539(16) 0.57204(13) 0.0448(6) Uani 1 1 d . . . . .
H40 H -0.025196 0.480404 0.565757 0.054 Uiso 1 1 calc R . . . .
C41 C 0.10229(18) 0.47083(13) 0.63127(11) 0.0319(4) Uani 1 1 d . . . . .
C42 C 0.0876(2) 0.52491(16) 0.68432(12) 0.0393(5) Uani 1 1 d . . . . .
H42 H 0.159816 0.544027 0.717483 0.047 Uiso 1 1 calc R . . . .
C43 C -0.0052(3) 0.4807(2) 0.71231(19) 0.0625(8) Uani 1 1 d . . . . .
H43A H -0.075667 0.456467 0.679785 0.094 Uiso 1 1 calc GR . . . .
H43B H -0.015815 0.517762 0.744687 0.094 Uiso 1 1 calc GR . . . .
H43C H 0.016301 0.439438 0.730444 0.094 Uiso 1 1 calc GR . . . .
C44 C 0.0647(2) 0.59797(17) 0.66471(16) 0.0509(7) Uani 1 1 d . . . . .
H44A H 0.120554 0.622650 0.643020 0.076 Uiso 1 1 calc GR . . . .
H44B H 0.070034 0.635884 0.701638 0.076 Uiso 1 1 calc GR . . . .
H44C H -0.011023 0.581891 0.636995 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.2625(8) 0.3243(6) 0.6022(4) 0.054(2) Uani 0.573(19) 1 d D U P C 1
H45 H 0.311020 0.343026 0.645639 0.065 Uiso 0.573(19) 1 calc R . P C 1
C46 C 0.1889(11) 0.2380(5) 0.5944(5) 0.078(3) Uani 0.573(19) 1 d D U P C 1
H46A H 0.147274 0.216791 0.550869 0.116 Uiso 0.573(19) 1 calc GR . P C 1
H46B H 0.135477 0.235267 0.620414 0.116 Uiso 0.573(19) 1 calc GR . P C 1
H46C H 0.236853 0.206753 0.607118 0.116 Uiso 0.573(19) 1 calc GR . P C 1
C47 C 0.3387(6) 0.3299(8) 0.5578(4) 0.074(3) Uani 0.573(19) 1 d D U P C 1
H47A H 0.381601 0.293765 0.564074 0.111 Uiso 0.573(19) 1 calc GR . P C 1
H47B H 0.390891 0.384164 0.565963 0.111 Uiso 0.573(19) 1 calc GR . P C 1
H47C H 0.292618 0.315530 0.514967 0.111 Uiso 0.573(19) 1 calc GR . P C 1
C48 C 0.20821(15) 0.85724(11) 0.65270(8) 0.0191(3) Uani 1 1 d . . . . .
C49 C 0.30828(15) 0.86769(11) 0.63490(8) 0.0197(3) Uani 1 1 d . . . . .
C50 C 0.32362(17) 0.91170(12) 0.58898(9) 0.0257(4) Uani 1 1 d . . . . .
H50 H 0.389091 0.918735 0.573773 0.031 Uiso 1 1 calc R . . . .
C51 C 0.24386(19) 0.94551(13) 0.56514(10) 0.0291(4) Uani 1 1 d . . . . .
C52 C 0.14836(18) 0.93624(13) 0.58790(10) 0.0276(4) Uani 1 1 d . . . . .
H52 H 0.095311 0.960455 0.572302 0.033 Uiso 1 1 calc R . . . .
C53 C 0.12953(16) 0.89179(11) 0.63339(9) 0.0222(4) Uani 1 1 d . . . . .
C54 C 0.02950(16) 0.87886(12) 0.66310(9) 0.0245(4) Uani 1 1 d . . . . .
C55 C 0.07449(16) 0.87711(11) 0.73131(9) 0.0225(4) Uani 1 1 d . . . . .
C56 C 0.04221(17) 0.90979(13) 0.78210(10) 0.0271(4) Uani 1 1 d . . . . .
H56 H -0.016964 0.931496 0.775085 0.033 Uiso 1 1 calc R . . . .
C57 C 0.09631(18) 0.91071(13) 0.84289(10) 0.0298(4) Uani 1 1 d . . . . .
C58 C 0.18546(18) 0.88097(13) 0.85382(9) 0.0280(4) Uani 1 1 d . . . . .
H58 H 0.222473 0.882738 0.895297 0.034 Uiso 1 1 calc R . . . .
C59 C 0.22127(16) 0.84858(11) 0.80469(9) 0.0227(4) Uani 1 1 d . . . . .
C60 C 0.15736(15) 0.84429(11) 0.74532(8) 0.0198(3) Uani 1 1 d . . . . .
C61 C 0.0652(2) 0.94941(16) 0.89934(11) 0.0391(5) Uani 1 1 d . . . . .
C62 C -0.0473(3) 0.9629(2) 0.88128(14) 0.0583(9) Uani 1 1 d . . . . .
H62A H -0.069680 0.979001 0.918850 0.088 Uiso 1 1 calc GR . . . .
H62B H -0.104618 0.913874 0.856199 0.088 Uiso 1 1 calc GR . . . .
H62C H -0.040076 1.004509 0.857150 0.088 Uiso 1 1 calc GR . . . .
C63 C 0.1579(3) 1.0282(2) 0.92912(16) 0.0617(9) Uani 1 1 d . . . . .
H63A H 0.160250 1.063816 0.899881 0.093 Uiso 1 1 calc GR . . . .
H63B H 0.230631 1.019674 0.939830 0.093 Uiso 1 1 calc GR . . . .
H63C H 0.142343 1.051825 0.966824 0.093 Uiso 1 1 calc GR . . . .
C64 C 0.0554(3) 0.8956(2) 0.94696(14) 0.0605(8) Uani 1 1 d . . . . .
H64A H 0.127986 0.888119 0.961646 0.091 Uiso 1 1 calc GR . . . .
H64B H -0.002381 0.844202 0.927317 0.091 Uiso 1 1 calc GR . . . .
H64C H 0.034219 0.920151 0.982179 0.091 Uiso 1 1 calc GR . . . .
C65 C -0.06015(18) 0.79902(15) 0.62912(10) 0.0340(5) Uani 1 1 d . . . . .
H65A H -0.124289 0.789378 0.647906 0.051 Uiso 1 1 calc GR . . . .
H65B H -0.027543 0.756747 0.632560 0.051 Uiso 1 1 calc GR . . . .
H65C H -0.085727 0.800064 0.585249 0.051 Uiso 1 1 calc GR . . . .
C66 C -0.0206(2) 0.94485(16) 0.65799(12) 0.0363(5) Uani 1 1 d . . . . .
H66A H 0.038733 0.996013 0.676016 0.054 Uiso 1 1 calc GR . . . .
H66B H -0.079631 0.938315 0.680471 0.054 Uiso 1 1 calc GR . . . .
H66C H -0.052979 0.942710 0.614205 0.054 Uiso 1 1 calc GR . . . .
C67 C 0.2641(3) 0.99402(17) 0.51492(13) 0.0504(7) Uani 1 1 d D U . . .
C68 C 0.2992(6) 0.9521(3) 0.4646(2) 0.0613(15) Uani 0.595(6) 1 d D U P D 1
H68A H 0.237388 0.903555 0.442589 0.092 Uiso 0.595(6) 1 calc GR . P D 1
H68B H 0.365492 0.938665 0.482865 0.092 Uiso 0.595(6) 1 calc GR . P D 1
H68C H 0.317909 0.986416 0.435436 0.092 Uiso 0.595(6) 1 calc GR . P D 1
C69 C 0.1792(4) 1.0312(4) 0.4948(3) 0.0523(14) Uani 0.595(6) 1 d D U P D 1
H69A H 0.203565 1.064792 0.466025 0.078 Uiso 0.595(6) 1 calc GR . P D 1
H69B H 0.170731 1.063370 0.531009 0.078 Uiso 0.595(6) 1 calc GR . P D 1
H69C H 0.106879 0.990060 0.473826 0.078 Uiso 0.595(6) 1 calc GR . P D 1
C70 C 0.3805(4) 1.0704(3) 0.5494(2) 0.0554(14) Uani 0.595(6) 1 d D U P D 1
H70A H 0.394753 1.107141 0.521352 0.083 Uiso 0.595(6) 1 calc GR . P D 1
H70B H 0.444576 1.051466 0.559553 0.083 Uiso 0.595(6) 1 calc GR . P D 1
H70C H 0.370704 1.097662 0.587569 0.083 Uiso 0.595(6) 1 calc GR . P D 1
C71 C 0.46293(16) 0.82154(11) 0.63574(9) 0.0215(4) Uani 1 1 d . . . . .
C72 C 0.43203(18) 0.75957(12) 0.58343(10) 0.0274(4) Uani 1 1 d . . . . .
C73 C 0.5159(2) 0.74825(14) 0.55530(11) 0.0351(5) Uani 1 1 d . . . . .
H73 H 0.496289 0.705984 0.520639 0.042 Uiso 1 1 calc R . . . .
C74 C 0.6266(2) 0.79755(15) 0.57715(12) 0.0360(5) Uani 1 1 d . . . . .
H74 H 0.682347 0.789398 0.557363 0.043 Uiso 1 1 calc R . . . .
C75 C 0.65582(18) 0.85838(14) 0.62758(11) 0.0330(5) Uani 1 1 d . . . . .
H75 H 0.731959 0.892280 0.642017 0.040 Uiso 1 1 calc R . . . .
C76 C 0.57597(17) 0.87171(12) 0.65830(10) 0.0263(4) Uani 1 1 d . . . . .
C77 C 0.61098(19) 0.93932(15) 0.71403(11) 0.0365(5) Uani 1 1 d . . . . .
H77 H 0.550645 0.927728 0.736899 0.044 Uiso 1 1 calc R . . . .
C78 C 0.7195(4) 0.9463(3) 0.7588(2) 0.0855(14) Uani 1 1 d . . . . .
H78A H 0.712974 0.895908 0.771584 0.128 Uiso 1 1 calc GR . . . .
H78B H 0.734683 0.987844 0.795324 0.128 Uiso 1 1 calc GR . . . .
H78C H 0.781495 0.959866 0.738483 0.128 Uiso 1 1 calc GR . . . .
C79 C 0.6174(5) 1.0173(2) 0.6944(2) 0.0910(14) Uani 1 1 d . U . . .
H79A H 0.632708 1.058508 0.731166 0.137 Uiso 1 1 calc GR . . . .
H79B H 0.545490 1.011733 0.666102 0.137 Uiso 1 1 calc GR . . . .
H79C H 0.677998 1.031820 0.673296 0.137 Uiso 1 1 calc GR . . . .
C80 C 0.3105(2) 0.70553(14) 0.55548(11) 0.0346(5) Uani 1 1 d . . . . .
H80 H 0.262863 0.721358 0.581491 0.042 Uiso 1 1 calc R . . . .
C81 C 0.2983(2) 0.61933(15) 0.55613(13) 0.0435(6) Uani 1 1 d . . . . .
H81A H 0.342509 0.601890 0.529850 0.065 Uiso 1 1 calc GR . . . .
H81B H 0.218746 0.586646 0.540228 0.065 Uiso 1 1 calc GR . . . .
H81C H 0.325679 0.614036 0.598728 0.065 Uiso 1 1 calc GR . . . .
C82 C 0.2681(2) 0.71623(18) 0.48952(13) 0.0476(6) Uani 1 1 d . . . . .
H82A H 0.277934 0.772124 0.490259 0.071 Uiso 1 1 calc GR . . . .
H82B H 0.188082 0.684793 0.473564 0.071 Uiso 1 1 calc GR . . . .
H82C H 0.311213 0.698609 0.462575 0.071 Uiso 1 1 calc GR . . . .
C83 C 0.36706(19) 0.81619(14) 0.86719(9) 0.0290(4) Uani 1 1 d . . . . .
C84 C 0.4679(2) 0.87579(16) 0.90123(10) 0.0371(5) Uani 1 1 d . . . . .
C85 C 0.5146(3) 0.8694(2) 0.96131(12) 0.0525(7) Uani 1 1 d . . . . .
H85 H 0.582449 0.909066 0.985215 0.063 Uiso 1 1 calc R . . . .
C86 C 0.4652(3) 0.8073(2) 0.98680(12) 0.0613(9) Uani 1 1 d . . . . .
H86 H 0.497746 0.805279 1.028131 0.074 Uiso 1 1 calc R . . . .
C87 C 0.3703(3) 0.7491(2) 0.95291(12) 0.0557(8) Uani 1 1 d . . . . .
H87 H 0.337800 0.705879 0.970572 0.067 Uiso 1 1 calc R . . . .
C88 C 0.3187(2) 0.75126(16) 0.89215(11) 0.0406(5) Uani 1 1 d . . . . .
C89 C 0.2134(3) 0.68306(18) 0.85668(13) 0.0530(7) Uani 1 1 d . . . . .
H89 H 0.195583 0.689633 0.812739 0.064 Uiso 1 1 calc R . . . .
C90 C 0.1114(4) 0.6833(2) 0.8824(2) 0.0724(10) Uani 1 1 d . . . . .
H90A H 0.124964 0.674406 0.924866 0.109 Uiso 1 1 calc GR . . . .
H90B H 0.044061 0.641202 0.856234 0.109 Uiso 1 1 calc GR . . . .
H90C H 0.099981 0.734470 0.882457 0.109 Uiso 1 1 calc GR . . . .
C91 C 0.2323(4) 0.6031(2) 0.85591(16) 0.0644(9) Uani 1 1 d . . . . .
H91A H 0.300795 0.604969 0.842271 0.097 Uiso 1 1 calc GR . . . .
H91B H 0.167586 0.561387 0.827241 0.097 Uiso 1 1 calc GR . . . .
H91C H 0.240693 0.591957 0.897744 0.097 Uiso 1 1 calc GR . . . .
C92 C 0.5229(2) 0.94579(18) 0.87495(12) 0.0445(6) Uani 1 1 d . . . . .
H92 H 0.512744 0.925856 0.829736 0.053 Uiso 1 1 calc R . . . .
C93 C 0.4693(4) 1.0087(2) 0.8801(3) 0.0839(13) Uani 1 1 d . . . . .
H93A H 0.388208 0.985468 0.860889 0.126 Uiso 1 1 calc GR . . . .
H93B H 0.503044 1.049926 0.858896 0.126 Uiso 1 1 calc GR . . . .
H93C H 0.481635 1.031907 0.924013 0.126 Uiso 1 1 calc GR . . . .
C94 C 0.6495(3) 0.9831(3) 0.9042(3) 0.0920(15) Uani 1 1 d . . . . .
H94A H 0.662338 1.013707 0.945953 0.138 Uiso 1 1 calc GR . . . .
H94B H 0.683836 1.018017 0.878584 0.138 Uiso 1 1 calc GR . . . .
H94C H 0.683471 0.941385 0.906691 0.138 Uiso 1 1 calc GR . . . .
C95 C 0.5605(9) 1.1999(7) 0.6401(4) 0.100(3) Uani 0.5 1 d D U P . .
H95A H 0.502038 1.148071 0.632275 0.150 Uiso 0.5 1 calc GR . P . .
H95B H 0.629898 1.192913 0.632512 0.150 Uiso 0.5 1 calc GR . P . .
H95C H 0.535032 1.231869 0.612424 0.150 Uiso 0.5 1 calc GR . P . .
C96 C 0.5827(5) 1.2407(5) 0.7061(3) 0.0719(15) Uani 0.5 1 d D U P . .
H96A H 0.604595 1.206322 0.733423 0.086 Uiso 0.5 1 calc R . P . .
H96B H 0.647860 1.289902 0.714645 0.086 Uiso 0.5 1 calc R . P . .
C97 C 0.4881(6) 1.2609(4) 0.7231(4) 0.0760(14) Uani 0.5 1 d D U P . .
H97A H 0.519758 1.298457 0.763693 0.091 Uiso 0.5 1 calc R . P . .
H97B H 0.463343 1.290681 0.692572 0.091 Uiso 0.5 1 calc R . P . .
C98 C 0.3865(6) 1.2021(5) 0.7283(4) 0.0879(16) Uani 0.5 1 d D U P . .
H98A H 0.345430 1.171015 0.685970 0.105 Uiso 0.5 1 calc R . P . .
H98B H 0.338343 1.230934 0.742482 0.105 Uiso 0.5 1 calc R . P . .
C99 C 0.3953(7) 1.1462(5) 0.7684(5) 0.0965(19) Uani 0.5 1 d D U P . .
H99A H 0.429015 1.176225 0.811665 0.116 Uiso 0.5 1 calc R . P . .
H99B H 0.447915 1.119793 0.756838 0.116 Uiso 0.5 1 calc R . P . .
C100 C 0.2860(7) 1.0833(6) 0.7663(5) 0.100(3) Uani 0.5 1 d D U P . .
H10A H 0.251614 1.102278 0.797728 0.150 Uiso 0.5 1 calc GR . P . .
H10B H 0.301197 1.035288 0.774828 0.150 Uiso 0.5 1 calc GR . P . .
H10C H 0.234473 1.071465 0.725117 0.150 Uiso 0.5 1 calc GR . P . .
C15A C -0.0047(6) 0.1339(3) 0.7295(5) 0.097(3) Uani 0.491(7) 1 d D U P A 2
H15D H -0.076665 0.090857 0.720727 0.145 Uiso 0.491(7) 1 calc GR . P A 2
H15E H 0.049337 0.126763 0.763832 0.145 Uiso 0.491(7) 1 calc GR . P A 2
H15F H 0.024738 0.133352 0.692444 0.145 Uiso 0.491(7) 1 calc GR . P A 2
C16A C -0.1135(7) 0.2237(5) 0.6996(4) 0.082(3) Uani 0.491(7) 1 d D U P A 2
H16D H -0.089817 0.229804 0.661171 0.123 Uiso 0.491(7) 1 calc GR . P A 2
H16E H -0.126118 0.271975 0.717030 0.123 Uiso 0.491(7) 1 calc GR . P A 2
H16F H -0.183567 0.178845 0.690541 0.123 Uiso 0.491(7) 1 calc GR . P A 2
C17A C -0.0717(7) 0.2059(6) 0.8075(3) 0.100(3) Uani 0.491(7) 1 d D U P A 2
H17D H -0.147609 0.166798 0.796217 0.150 Uiso 0.491(7) 1 calc GR . P A 2
H17E H -0.075045 0.258032 0.823395 0.150 Uiso 0.491(7) 1 calc GR . P A 2
H17F H -0.022592 0.191076 0.839520 0.150 Uiso 0.491(7) 1 calc GR . P A 2
C30A C 0.6154(15) 0.5115(15) 0.6452(8) 0.036(4) Uani 0.449(9) 1 d . . P B 2
H30A H 0.564358 0.469933 0.661105 0.043 Uiso 0.449(9) 1 calc R . P B 2
C31A C 0.5327(9) 0.5386(5) 0.5963(3) 0.072(3) Uani 0.449(9) 1 d . . P B 2
H31D H 0.481231 0.556523 0.616781 0.107 Uiso 0.449(9) 1 calc GR . P B 2
H31E H 0.488985 0.493944 0.561744 0.107 Uiso 0.449(9) 1 calc GR . P B 2
H31F H 0.577154 0.581962 0.580485 0.107 Uiso 0.449(9) 1 calc GR . P B 2
C32A C 0.6758(8) 0.4683(6) 0.6091(5) 0.076(3) Uani 0.449(9) 1 d . U P B 2
H32D H 0.728016 0.505839 0.592146 0.114 Uiso 0.449(9) 1 calc GR . P B 2
H32E H 0.620359 0.427241 0.575068 0.114 Uiso 0.449(9) 1 calc GR . P B 2
H32F H 0.717942 0.443843 0.636885 0.114 Uiso 0.449(9) 1 calc GR . P B 2
C45A C 0.2880(10) 0.3531(7) 0.5905(5) 0.052(3) Uani 0.427(19) 1 d D U P C 2
H45A H 0.342067 0.375550 0.632367 0.062 Uiso 0.427(19) 1 calc R . P C 2
C46A C 0.2417(12) 0.2639(7) 0.5836(5) 0.063(3) Uani 0.427(19) 1 d D U P C 2
H46D H 0.206799 0.251470 0.617627 0.094 Uiso 0.427(19) 1 calc GR . P C 2
H46E H 0.303204 0.242094 0.584765 0.094 Uiso 0.427(19) 1 calc GR . P C 2
H46F H 0.185111 0.240729 0.543862 0.094 Uiso 0.427(19) 1 calc GR . P C 2
C47A C 0.3534(7) 0.3733(8) 0.5415(5) 0.061(3) Uani 0.427(19) 1 d D U P C 2
H47D H 0.305198 0.345353 0.500201 0.091 Uiso 0.427(19) 1 calc GR . P C 2
H47E H 0.420423 0.357073 0.549563 0.091 Uiso 0.427(19) 1 calc GR . P C 2
H47F H 0.376520 0.430377 0.543463 0.091 Uiso 0.427(19) 1 calc GR . P C 2
C68A C 0.3681(5) 1.0038(5) 0.4959(4) 0.0544(19) Uani 0.405(6) 1 d D U P D 2
H68D H 0.371477 1.036253 0.464345 0.082 Uiso 0.405(6) 1 calc GR . P D 2
H68E H 0.370635 0.951903 0.478574 0.082 Uiso 0.405(6) 1 calc GR . P D 2
H68F H 0.432475 1.029869 0.531920 0.082 Uiso 0.405(6) 1 calc GR . P D 2
C69A C 0.2276(7) 1.0653(4) 0.5244(3) 0.0456(17) Uani 0.405(6) 1 d D U P D 2
H69D H 0.272611 1.100334 0.564235 0.068 Uiso 0.405(6) 1 calc GR . P D 2
H69E H 0.147720 1.048540 0.524514 0.068 Uiso 0.405(6) 1 calc GR . P D 2
H69F H 0.238609 1.093568 0.490736 0.068 Uiso 0.405(6) 1 calc GR . P D 2
C70A C 0.1625(6) 0.9361(4) 0.4526(3) 0.0555(19) Uani 0.405(6) 1 d D U P D 2
H70D H 0.164639 0.962299 0.417230 0.083 Uiso 0.405(6) 1 calc GR . P D 2
H70E H 0.088817 0.926627 0.461808 0.083 Uiso 0.405(6) 1 calc GR . P D 2
H70F H 0.174989 0.885547 0.442335 0.083 Uiso 0.405(6) 1 calc GR . P D 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'
K K 0.3868 1.0657 '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'
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
Al1 Cu1 K1 92.312(19) . . ?
Al2 Cu1 K1 92.721(18) . . ?
Al2 Cu1 Al1 174.88(2) . . ?
Cu1 K1 C24 82.01(4) . . ?
Cu1 K1 C25 87.34(4) . . ?
Cu1 K1 C26 110.73(5) . . ?
Cu1 K1 C27 131.04(4) . . ?
Cu1 K1 C28 126.00(5) . . ?
Cu1 K1 C29 100.83(4) . . ?
Cu1 K1 C71 78.94(4) . . ?
Cu1 K1 C72 81.26(4) . . ?
Cu1 K1 C74 124.92(5) . . ?
Cu1 K1 C75 123.76(4) . . ?
Cu1 K1 C76 99.71(4) . . ?
C24 K1 C25 26.03(6) . . ?
C24 K1 C26 44.76(6) . . ?
C24 K1 C27 51.97(6) . . ?
C24 K1 C28 45.44(5) . . ?
C24 K1 C71 160.09(5) . . ?
C24 K1 C72 144.61(6) . . ?
C24 K1 C74 140.92(6) . . ?
C24 K1 C75 154.22(6) . . ?
C25 K1 C26 25.12(6) . . ?
C25 K1 C27 44.14(6) . . ?
C25 K1 C28 52.25(6) . . ?
C25 K1 C71 156.02(6) . . ?
C25 K1 C72 167.27(6) . . ?
C25 K1 C74 147.36(6) . . ?
C26 K1 C27 24.52(6) . . ?
C26 K1 C72 167.50(6) . . ?
C27 K1 C72 145.83(6) . . ?
C28 K1 C26 43.64(7) . . ?
C28 K1 C27 24.52(7) . . ?
C28 K1 C72 132.08(6) . . ?
C28 K1 C74 98.55(6) . . ?
C29 K1 C24 26.39(5) . . ?
C29 K1 C25 45.99(6) . . ?
C29 K1 C26 52.23(6) . . ?
C29 K1 C27 44.57(6) . . ?
C29 K1 C28 25.85(6) . . ?
C29 K1 C71 156.03(6) . . ?
C29 K1 C72 130.83(6) . . ?
C29 K1 C74 114.55(6) . . ?
C29 K1 C75 131.75(6) . . ?
C29 K1 C76 157.71(6) . . ?
C71 K1 C26 150.44(6) . . ?
C71 K1 C27 147.94(6) . . ?
C71 K1 C28 150.25(6) . . ?
C71 K1 C72 25.20(5) . . ?
C71 K1 C74 51.75(5) . . ?
C74 K1 C26 124.21(6) . . ?
C74 K1 C27 103.22(6) . . ?
C74 K1 C72 43.66(5) . . ?
C75 K1 C25 141.23(6) . . ?
C75 K1 C26 116.54(6) . . ?
C75 K1 C27 103.40(6) . . ?
C75 K1 C28 109.21(6) . . ?
C75 K1 C71 45.07(5) . . ?
C75 K1 C72 51.42(6) . . ?
C75 K1 C74 24.80(7) . . ?
C76 K1 C24 170.10(6) . . ?
C76 K1 C25 144.07(6) . . ?
C76 K1 C26 126.47(6) . . ?
C76 K1 C27 122.82(6) . . ?
C76 K1 C28 134.25(6) . . ?
C76 K1 C71 25.97(5) . . ?
C76 K1 C72 44.95(5) . . ?
C76 K1 C74 44.88(6) . . ?
C76 K1 C75 25.96(6) . . ?
Cu1 Al1 K1 50.443(14) . . ?
O1 Al1 Cu1 128.27(5) . . ?
O1 Al1 K1 141.45(4) . . ?
N1 Al1 Cu1 119.57(6) . . ?
N1 Al1 K1 74.44(5) . . ?
N1 Al1 O1 79.30(6) . . ?
N2 Al1 Cu1 111.79(6) . . ?
N2 Al1 K1 139.07(6) . . ?
N2 Al1 O1 79.46(7) . . ?
N2 Al1 N1 126.95(8) . . ?
Cu1 Al2 K1 50.191(14) . . ?
O2 Al2 Cu1 135.01(4) . . ?
O2 Al2 K1 148.81(4) . . ?
N3 Al2 Cu1 116.86(5) . . ?
N3 Al2 K1 75.35(5) . . ?
N3 Al2 O2 77.97(6) . . ?
N4 Al2 Cu1 112.78(6) . . ?
N4 Al2 K1 131.19(5) . . ?
N4 Al2 O2 78.60(6) . . ?
N4 Al2 N3 127.75(8) . . ?
C1 O1 Al1 114.62(11) . . ?
C1 O1 C13 110.97(15) . . ?
C13 O1 Al1 114.34(12) . . ?
C48 O2 Al2 114.22(11) . . ?
C48 O2 C60 111.30(14) . . ?
C60 O2 Al2 113.97(11) . . ?
C2 N1 Al1 117.03(13) . . ?
C2 N1 C24 114.37(16) . . ?
C24 N1 Al1 123.02(12) . . ?
C12 N2 Al1 117.65(14) . . ?
C12 N2 C36 115.48(17) . . ?
C36 N2 Al1 126.55(15) . . ?
C49 N3 Al2 119.41(12) . . ?
C49 N3 C71 115.00(15) . . ?
C71 N3 Al2 123.04(12) . . ?
C59 N4 Al2 119.07(13) . . ?
C59 N4 C83 115.06(16) . . ?
C83 N4 Al2 124.66(13) . . ?
C2 C1 O1 113.22(17) . . ?
C6 C1 O1 120.36(18) . . ?
C6 C1 C2 126.30(19) . . ?
N1 C2 C3 128.38(19) . . ?
C1 C2 N1 115.72(17) . . ?
C1 C2 C3 115.89(18) . . ?
C4 C3 C2 120.9(2) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 C20 121.3(2) . . ?
C5 C4 C20 119.03(19) . . ?
C6 C5 C4 121.29(19) . . ?
C1 C6 C5 115.76(19) . . ?
C1 C6 C7 117.08(18) . . ?
C5 C6 C7 127.15(19) . . ?
C8 C7 C6 106.32(17) . . ?
C8 C7 C18 108.36(19) . . ?
C18 C7 C6 109.94(19) . . ?
C19 C7 C6 111.14(19) . . ?
C19 C7 C8 111.7(2) . . ?
C19 C7 C18 109.3(2) . . ?
C9 C8 C7 126.1(2) . . ?
C13 C8 C7 117.74(19) . . ?
C13 C8 C9 116.2(2) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 C14 120.7(3) . . ?
C11 C10 C14 118.8(3) . . ?
C10 C11 C12 120.6(2) . . ?
N2 C12 C11 129.4(2) . . ?
N2 C12 C13 115.62(18) . . ?
C13 C12 C11 115.0(2) . . ?
C8 C13 O1 120.21(19) . . ?
C8 C13 C12 126.67(19) . . ?
C12 C13 O1 112.80(18) . . ?
C10 C14 C16 104.1(4) . . ?
C10 C14 C17A 108.0(4) . . ?
C15 C14 C10 112.9(4) . . ?
C15 C14 C16 101.5(4) . . ?
C17 C14 C10 111.5(4) . . ?
C17 C14 C15 118.5(5) . . ?
C17 C14 C16 106.4(4) . . ?
C15A C14 C10 110.8(4) . . ?
C15A C14 C16A 115.0(5) . . ?
C15A C14 C17A 107.2(5) . . ?
C16A C14 C10 112.7(4) . . ?
C16A C14 C17A 102.4(4) . . ?
C4 C20 C23 109.5(2) . . ?
C21 C20 C4 112.4(2) . . ?
C21 C20 C23 108.1(3) . . ?
C22 C20 C4 108.9(2) . . ?
C22 C20 C21 108.6(3) . . ?
C22 C20 C23 109.3(2) . . ?
N1 C24 K1 114.79(12) . . ?
C25 C24 K1 79.00(12) . . ?
C25 C24 N1 120.17(18) . . ?
C25 C24 C29 119.45(19) . . ?
C29 C24 K1 75.97(11) . . ?
C29 C24 N1 120.38(19) . . ?
C24 C25 K1 74.97(11) . . ?
C24 C25 C33 122.76(19) . . ?
C26 C25 K1 81.04(13) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 C33 117.9(2) . . ?
C33 C25 K1 113.42(15) . . ?
C25 C26 K1 73.84(13) . . ?
C27 C26 K1 78.86(15) . . ?
C27 C26 C25 121.0(2) . . ?
C26 C27 K1 76.62(14) . . ?
C28 C27 K1 73.39(14) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 K1 82.09(15) . . ?
C27 C28 C29 121.4(2) . . ?
C29 C28 K1 73.77(13) . . ?
C24 C29 K1 77.63(11) . . ?
C24 C29 C30 119.8(7) . . ?
C24 C29 C30A 123.0(8) . . ?
C28 C29 K1 80.38(13) . . ?
C28 C29 C24 118.9(2) . . ?
C28 C29 C30 121.3(7) . . ?
C28 C29 C30A 118.1(8) . . ?
C30 C29 K1 113.7(6) . . ?
C30A C29 K1 110.2(7) . . ?
C31 C30 C29 107.9(13) . . ?
C32 C30 C29 106.2(9) . . ?
C32 C30 C31 114.4(11) . . ?
C25 C33 C34 111.2(2) . . ?
C25 C33 C35 111.2(2) . . ?
C34 C33 C35 110.7(2) . . ?
C37 C36 N2 119.3(2) . . ?
C41 C36 N2 120.86(19) . . ?
C41 C36 C37 119.8(2) . . ?
C36 C37 C45 119.7(3) . . ?
C36 C37 C45A 123.5(4) . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 C45 119.8(3) . . ?
C38 C37 C45A 115.6(4) . . ?
C39 C38 C37 120.9(3) . . ?
C40 C39 C38 119.7(2) . . ?
C39 C40 C41 121.9(3) . . ?
C36 C41 C42 122.0(2) . . ?
C40 C41 C36 118.5(2) . . ?
C40 C41 C42 119.5(2) . . ?
C41 C42 C43 111.4(2) . . ?
C41 C42 C44 112.2(2) . . ?
C43 C42 C44 110.4(2) . . ?
C46 C45 C37 113.0(6) . . ?
C47 C45 C37 108.6(5) . . ?
C47 C45 C46 109.8(5) . . ?
C49 C48 O2 113.13(16) . . ?
C53 C48 O2 120.92(16) . . ?
C53 C48 C49 125.79(17) . . ?
N3 C49 C48 115.04(16) . . ?
N3 C49 C50 128.87(17) . . ?
C48 C49 C50 116.08(17) . . ?
C49 C50 C51 120.81(18) . . ?
C50 C51 C67 119.3(2) . . ?
C52 C51 C50 119.81(19) . . ?
C52 C51 C67 120.89(19) . . ?
C51 C52 C53 120.97(18) . . ?
C48 C53 C52 116.29(18) . . ?
C48 C53 C54 117.85(17) . . ?
C52 C53 C54 125.85(17) . . ?
C53 C54 C55 106.88(15) . . ?
C53 C54 C65 108.32(17) . . ?
C55 C54 C65 110.25(17) . . ?
C66 C54 C53 110.61(17) . . ?
C66 C54 C55 110.93(17) . . ?
C66 C54 C65 109.78(18) . . ?
C56 C55 C54 125.86(18) . . ?
C60 C55 C54 118.14(17) . . ?
C60 C55 C56 115.93(18) . . ?
C57 C56 C55 120.72(19) . . ?
C56 C57 C61 121.4(2) . . ?
C58 C57 C56 120.11(18) . . ?
C58 C57 C61 118.35(19) . . ?
C57 C58 C59 121.14(18) . . ?
N4 C59 C58 129.06(18) . . ?
N4 C59 C60 115.72(17) . . ?
C60 C59 C58 115.19(18) . . ?
C55 C60 O2 120.51(16) . . ?
C55 C60 C59 126.38(17) . . ?
C59 C60 O2 112.57(16) . . ?
C62 C61 C57 112.3(2) . . ?
C62 C61 C63 109.5(3) . . ?
C62 C61 C64 107.1(3) . . ?
C63 C61 C57 108.3(2) . . ?
C63 C61 C64 109.5(3) . . ?
C64 C61 C57 110.1(2) . . ?
C51 C67 C70 104.7(2) . . ?
C51 C67 C70A 101.7(3) . . ?
C68 C67 C51 111.6(3) . . ?
C68 C67 C70 102.6(3) . . ?
C69 C67 C51 115.8(3) . . ?
C69 C67 C68 116.3(3) . . ?
C69 C67 C70 103.7(3) . . ?
C68A C67 C51 117.3(3) . . ?
C68A C67 C69A 117.3(4) . . ?
C68A C67 C70A 104.5(4) . . ?
C69A C67 C51 111.6(3) . . ?
C69A C67 C70A 101.2(4) . . ?
N3 C71 K1 114.04(11) . . ?
C72 C71 K1 81.93(12) . . ?
C72 C71 N3 120.04(17) . . ?
C76 C71 K1 74.43(11) . . ?
C76 C71 N3 119.78(18) . . ?
C76 C71 C72 120.18(18) . . ?
C71 C72 K1 72.87(11) . . ?
C71 C72 C80 122.51(18) . . ?
C73 C72 K1 78.20(14) . . ?
C73 C72 C71 118.8(2) . . ?
C73 C72 C80 118.7(2) . . ?
C80 C72 K1 120.56(14) . . ?
C72 C73 K1 77.17(13) . . ?
C74 C73 K1 75.56(14) . . ?
C74 C73 C72 121.1(2) . . ?
C73 C74 K1 80.03(14) . . ?
C75 C74 K1 73.53(13) . . ?
C75 C74 C73 119.8(2) . . ?
C74 C75 K1 81.67(14) . . ?
C74 C75 C76 121.7(2) . . ?
C76 C75 K1 75.53(12) . . ?
C71 C76 K1 79.60(11) . . ?
C71 C76 C77 121.14(18) . . ?
C75 C76 K1 78.50(13) . . ?
C75 C76 C71 118.5(2) . . ?
C75 C76 C77 120.4(2) . . ?
C77 C76 K1 112.42(14) . . ?
C76 C77 C79 111.6(2) . . ?
C78 C77 C76 113.0(2) . . ?
C78 C77 C79 110.8(3) . . ?
C72 C80 C82 110.4(2) . . ?
C81 C80 C72 111.5(2) . . ?
C81 C80 C82 111.1(2) . . ?
C84 C83 N4 119.6(2) . . ?
C88 C83 N4 119.8(2) . . ?
C88 C83 C84 120.6(2) . . ?
C83 C84 C92 121.7(2) . . ?
C85 C84 C83 117.6(3) . . ?
C85 C84 C92 120.8(3) . . ?
C86 C85 C84 122.0(3) . . ?
C87 C86 C85 119.9(2) . . ?
C86 C87 C88 121.5(3) . . ?
C83 C88 C87 118.4(3) . . ?
C83 C88 C89 123.2(2) . . ?
C87 C88 C89 118.3(3) . . ?
C88 C89 C90 112.0(3) . . ?
C88 C89 C91 111.6(3) . . ?
C90 C89 C91 110.2(3) . . ?
C84 C92 C94 113.0(3) . . ?
C93 C92 C84 112.9(3) . . ?
C93 C92 C94 108.9(3) . . ?
C97 C96 C95 115.6(6) . . ?
C98 C97 C96 123.3(6) . . ?
C97 C98 C99 119.9(6) . . ?
C98 C99 C100 115.8(6) . . ?
C29 C30A C31A 112.7(14) . . ?
C29 C30A C32A 120.1(12) . . ?
C32A C30A C31A 107.7(12) . . ?
C30A C31A K1 91.5(8) . . ?
C37 C45A C46A 106.0(7) . . ?
C37 C45A C47A 117.0(7) . . ?
C46A C45A C47A 109.9(6) . . ?
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 K1 3.0669(6) . ?
Cu1 Al1 2.4075(6) . ?
Cu1 Al2 2.4076(6) . ?
K1 C24 3.1107(19) . ?
K1 C25 3.162(2) . ?
K1 C26 3.251(2) . ?
K1 C27 3.279(3) . ?
K1 C28 3.173(2) . ?
K1 C29 3.090(2) . ?
K1 C71 3.1688(18) . ?
K1 C72 3.283(2) . ?
K1 C74 3.241(2) . ?
K1 C75 3.141(2) . ?
K1 C76 3.103(2) . ?
Al1 O1 2.0426(15) . ?
Al1 N1 1.9435(17) . ?
Al1 N2 1.9262(18) . ?
Al2 O2 2.0835(14) . ?
Al2 N3 1.9311(17) . ?
Al2 N4 1.9211(17) . ?
O1 C1 1.401(2) . ?
O1 C13 1.409(2) . ?
O2 C48 1.406(2) . ?
O2 C60 1.408(2) . ?
N1 C2 1.393(2) . ?
N1 C24 1.426(3) . ?
N2 C12 1.388(3) . ?
N2 C36 1.435(3) . ?
N3 C49 1.386(2) . ?
N3 C71 1.423(2) . ?
N4 C59 1.379(3) . ?
N4 C83 1.437(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.380(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.404(3) . ?
C4 C20 1.539(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.540(3) . ?
C7 C8 1.535(3) . ?
C7 C18 1.539(3) . ?
C7 C19 1.535(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.367(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.402(4) . ?
C10 C14 1.540(4) . ?
C11 C12 1.406(3) . ?
C12 C13 1.391(3) . ?
C14 C15 1.506(5) . ?
C14 C16 1.650(6) . ?
C14 C17 1.466(6) . ?
C14 C15A 1.450(5) . ?
C14 C16A 1.531(6) . ?
C14 C17A 1.630(6) . ?
C20 C21 1.532(4) . ?
C20 C22 1.526(4) . ?
C20 C23 1.544(4) . ?
C24 C25 1.413(3) . ?
C24 C29 1.416(3) . ?
C25 C26 1.397(3) . ?
C25 C33 1.523(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.374(4) . ?
C28 C29 1.403(3) . ?
C29 C30 1.566(17) . ?
C29 C30A 1.43(2) . ?
C30 C31 1.520(16) . ?
C30 C32 1.504(19) . ?
C33 C34 1.528(4) . ?
C33 C35 1.533(4) . ?
C36 C37 1.406(3) . ?
C36 C41 1.406(3) . ?
C37 C38 1.404(4) . ?
C37 C45 1.585(9) . ?
C37 C45A 1.475(10) . ?
C38 C39 1.373(5) . ?
C39 C40 1.372(4) . ?
C40 C41 1.400(3) . ?
C41 C42 1.517(3) . ?
C42 C43 1.525(4) . ?
C42 C44 1.539(4) . ?
C45 C46 1.535(6) . ?
C45 C47 1.522(6) . ?
C48 C49 1.389(3) . ?
C48 C53 1.369(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.397(3) . ?
C51 C52 1.395(3) . ?
C51 C67 1.538(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.535(3) . ?
C54 C55 1.535(3) . ?
C54 C65 1.538(3) . ?
C54 C66 1.522(3) . ?
C55 C56 1.406(3) . ?
C55 C60 1.370(3) . ?
C56 C57 1.400(3) . ?
C57 C58 1.396(3) . ?
C57 C61 1.545(3) . ?
C58 C59 1.401(3) . ?
C59 C60 1.399(3) . ?
C61 C62 1.521(4) . ?
C61 C63 1.523(4) . ?
C61 C64 1.542(5) . ?
C67 C68 1.494(4) . ?
C67 C69 1.471(4) . ?
C67 C70 1.666(5) . ?
C67 C68A 1.451(5) . ?
C67 C69A 1.502(5) . ?
C67 C70A 1.682(5) . ?
C71 C72 1.412(3) . ?
C71 C76 1.411(3) . ?
C72 C73 1.403(3) . ?
C72 C80 1.525(3) . ?
C73 C74 1.383(4) . ?
C74 C75 1.374(4) . ?
C75 C76 1.403(3) . ?
C76 C77 1.518(3) . ?
C77 C78 1.507(4) . ?
C77 C79 1.520(5) . ?
C80 C81 1.525(4) . ?
C80 C82 1.533(4) . ?
C83 C84 1.408(3) . ?
C83 C88 1.403(4) . ?
C84 C85 1.399(3) . ?
C84 C92 1.515(4) . ?
C85 C86 1.376(5) . ?
C86 C87 1.352(5) . ?
C87 C88 1.405(3) . ?
C88 C89 1.518(4) . ?
C89 C90 1.534(5) . ?
C89 C91 1.536(5) . ?
C92 C93 1.499(5) . ?
C92 C94 1.528(5) . ?
C95 C96 1.496(7) . ?
C96 C97 1.472(6) . ?
C97 C98 1.456(6) . ?
C98 C99 1.457(7) . ?
C99 C100 1.511(7) . ?
C30A C31A 1.601(19) . ?
C30A C32A 1.520(17) . ?
C45A C46A 1.520(7) . ?
C45A C47A 1.533(7) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
