# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh4-cpd18
_database_code_depnum_ccdc_archive 'CCDC 2133122'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H85 Ag Al N3 Si2'
_chemical_formula_sum            'C53 H85 Ag Al N3 Si2'
_chemical_formula_weight         955.26
_chemical_melting_point          ?
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.8026(3)
_cell_length_b                   20.9308(3)
_cell_length_c                   28.5781(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10648.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15132
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8330
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.044
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_min         3.608
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9047
_reflns_number_total             10516
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.023
_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)+(0.0599P)²+0.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C48(H48), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C44(H44), C45(H45),
 C46(H46)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56493(2) 0.28823(2) 0.57116(2) 0.02732(6) Uani 1 1 d . . . . .
Si1 Si 0.42333(3) 0.17564(3) 0.71303(2) 0.02871(12) Uani 1 1 d . . . . .
Si2 Si 0.52513(4) 0.32658(3) 0.76003(2) 0.03105(13) Uani 1 1 d . . . . .
Al1 Al 0.53405(4) 0.26415(3) 0.65353(2) 0.02436(12) Uani 1 1 d . . . . .
N1 N 0.49799(10) 0.18648(8) 0.67502(6) 0.0258(3) Uani 1 1 d . . . . .
N2 N 0.53587(11) 0.32686(8) 0.69906(6) 0.0263(3) Uani 1 1 d . . . . .
N3 N 0.57395(10) 0.30141(8) 0.45978(6) 0.0248(3) Uani 1 1 d . . . . .
C1 C 0.53654(13) 0.13361(9) 0.65395(8) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.50219(14) 0.09594(10) 0.61855(9) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.54280(17) 0.04612(12) 0.59836(10) 0.0420(6) Uani 1 1 d . . . . .
H3 H 0.5202 0.0214 0.5753 0.050 Uiso 1 1 calc R . . . .
C4 C 0.61560(17) 0.03243(12) 0.61159(11) 0.0458(6) Uani 1 1 d . . . . .
H4 H 0.6417 -0.0010 0.5976 0.055 Uiso 1 1 calc R . . . .
C5 C 0.64909(15) 0.06912(12) 0.64585(11) 0.0419(6) Uani 1 1 d . . . . .
H5 H 0.6983 0.0603 0.6547 0.050 Uiso 1 1 calc R . . . .
C6 C 0.61078(13) 0.11927(10) 0.66757(8) 0.0318(4) Uani 1 1 d . . . . .
C7 C 0.42365(15) 0.11010(12) 0.60081(9) 0.0384(5) Uani 1 1 d . . . . .
H7 H 0.3988 0.1374 0.6240 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4267(2) 0.14681(16) 0.55494(13) 0.0580(8) Uani 1 1 d . . . . .
H8A H 0.4541 0.1858 0.5594 0.087 Uiso 1 1 calc GR . . . .
H8B H 0.3765 0.1565 0.5448 0.087 Uiso 1 1 calc GR . . . .
H8C H 0.4513 0.1213 0.5316 0.087 Uiso 1 1 calc GR . . . .
C9 C 0.37585(18) 0.04969(14) 0.59482(12) 0.0514(7) Uani 1 1 d . . . . .
H9A H 0.3926 0.0266 0.5678 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.3241 0.0615 0.5909 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.3809 0.0232 0.6221 0.077 Uiso 1 1 calc GR . . . .
C10 C 0.65088(13) 0.15638(11) 0.70566(9) 0.0347(5) Uani 1 1 d . . . . .
H10 H 0.6195 0.1933 0.7135 0.042 Uiso 1 1 calc R . . . .
C11 C 0.72710(16) 0.18162(15) 0.68964(11) 0.0478(6) Uani 1 1 d . . . . .
H11A H 0.7604 0.1464 0.6840 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.7479 0.2086 0.7135 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.7209 0.2057 0.6613 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.65919(19) 0.11589(15) 0.74996(10) 0.0504(7) Uani 1 1 d . . . . .
H12A H 0.6105 0.1022 0.7603 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.6825 0.1409 0.7741 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.6897 0.0792 0.7433 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.4005(2) 0.08902(13) 0.72119(10) 0.0492(7) Uani 1 1 d . . . . .
H13A H 0.3855 0.0709 0.6918 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.3603 0.0848 0.7433 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.4440 0.0669 0.7326 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.34025(15) 0.22228(14) 0.69021(9) 0.0420(5) Uani 1 1 d . . . . .
H14A H 0.3557 0.2651 0.6829 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.3016 0.2234 0.7136 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.3212 0.2020 0.6625 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.44295(15) 0.20623(11) 0.77342(8) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.4062 0.1877 0.7944 0.041 Uiso 1 1 calc R . . . .
H15B H 0.4918 0.1904 0.7829 0.041 Uiso 1 1 calc R . . . .
C16 C 0.44233(15) 0.27929(12) 0.78074(9) 0.0356(5) Uani 1 1 d . . . . .
H16A H 0.4364 0.2873 0.8140 0.043 Uiso 1 1 calc R . . . .
H16B H 0.3980 0.2961 0.7653 0.043 Uiso 1 1 calc R . . . .
C17 C 0.60803(17) 0.29311(13) 0.79239(9) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.6147 0.2490 0.7840 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.5995 0.2964 0.8255 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.6523 0.3168 0.7842 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.5112(2) 0.40984(12) 0.78259(9) 0.0514(7) Uani 1 1 d . . . . .
H18A H 0.5527 0.4361 0.7732 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.5082 0.4090 0.8161 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.4655 0.4271 0.7700 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.55551(13) 0.38900(10) 0.68070(7) 0.0268(4) Uani 1 1 d . . . . .
C20 C 0.63135(14) 0.40894(11) 0.67817(8) 0.0315(4) Uani 1 1 d . . . . .
C21 C 0.64776(16) 0.47081(12) 0.66301(9) 0.0401(5) Uani 1 1 d . . . . .
H21 H 0.6976 0.4841 0.6618 0.048 Uiso 1 1 calc R . . . .
C22 C 0.59195(18) 0.51252(11) 0.64984(9) 0.0426(6) Uani 1 1 d . . . . .
H22 H 0.6038 0.5539 0.6405 0.051 Uiso 1 1 calc R . . . .
C23 C 0.51804(17) 0.49236(11) 0.65056(9) 0.0389(5) Uani 1 1 d . . . . .
H23 H 0.4805 0.5201 0.6406 0.047 Uiso 1 1 calc R . . . .
C24 C 0.49855(14) 0.43143(10) 0.66589(7) 0.0303(4) Uani 1 1 d . . . . .
C25 C 0.69667(14) 0.36642(12) 0.69218(9) 0.0362(5) Uani 1 1 d . . . . .
H25 H 0.6759 0.3262 0.7041 0.043 Uiso 1 1 calc R . . . .
C26 C 0.74662(17) 0.35049(14) 0.65027(10) 0.0455(6) Uani 1 1 d . . . . .
H26A H 0.7179 0.3276 0.6274 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.7880 0.3246 0.6604 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.7653 0.3893 0.6367 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.74364(18) 0.39654(15) 0.73128(10) 0.0494(6) Uani 1 1 d . . . . .
H27A H 0.7706 0.4327 0.7191 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.7787 0.3656 0.7431 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.7111 0.4102 0.7561 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.41613(15) 0.41223(12) 0.66591(9) 0.0375(5) Uani 1 1 d . . . . .
H28 H 0.4105 0.3766 0.6879 0.045 Uiso 1 1 calc R . . . .
C29 C 0.39291(19) 0.3881(2) 0.61790(12) 0.0615(8) Uani 1 1 d . . . . .
H29A H 0.3978 0.4220 0.5955 0.092 Uiso 1 1 calc GR . . . .
H29B H 0.3416 0.3740 0.6189 0.092 Uiso 1 1 calc GR . . . .
H29C H 0.4247 0.3531 0.6090 0.092 Uiso 1 1 calc GR . . . .
C30 C 0.3632(2) 0.46519(15) 0.68174(13) 0.0586(8) Uani 1 1 d . . . . .
H30A H 0.3776 0.4795 0.7124 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.3127 0.4492 0.6827 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.3660 0.5003 0.6602 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.58759(12) 0.32472(10) 0.50104(7) 0.0254(4) Uani 1 1 d . . . . .
C32 C 0.62652(13) 0.38875(9) 0.49549(7) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.58493(13) 0.43891(10) 0.52530(8) 0.0303(4) Uani 1 1 d . . . . .
H33A H 0.5339 0.4434 0.5139 0.036 Uiso 1 1 calc R . . . .
H33B H 0.5826 0.4244 0.5575 0.036 Uiso 1 1 calc R . . . .
C34 C 0.62437(16) 0.50382(10) 0.52336(9) 0.0373(5) Uani 1 1 d . . . . .
H34A H 0.6240 0.5196 0.4915 0.045 Uiso 1 1 calc R . . . .
H34B H 0.5975 0.5342 0.5428 0.045 Uiso 1 1 calc R . . . .
C35 C 0.70515(16) 0.49817(12) 0.54043(9) 0.0410(6) Uani 1 1 d . . . . .
H35A H 0.7299 0.5393 0.5374 0.049 Uiso 1 1 calc R . . . .
H35B H 0.7052 0.4865 0.5733 0.049 Uiso 1 1 calc R . . . .
C36 C 0.74856(15) 0.44831(13) 0.51262(9) 0.0407(5) Uani 1 1 d . . . . .
H36A H 0.7983 0.4433 0.5260 0.049 Uiso 1 1 calc R . . . .
H36B H 0.7543 0.4628 0.4806 0.049 Uiso 1 1 calc R . . . .
C37 C 0.70795(13) 0.38363(11) 0.51304(8) 0.0324(4) Uani 1 1 d . . . . .
H37A H 0.7079 0.3668 0.5447 0.039 Uiso 1 1 calc R . . . .
H37B H 0.7352 0.3538 0.4934 0.039 Uiso 1 1 calc R . . . .
C38 C 0.62045(14) 0.40358(10) 0.44242(8) 0.0314(4) Uani 1 1 d . . . . .
H38A H 0.5796 0.4331 0.4365 0.038 Uiso 1 1 calc R . . . .
H38B H 0.6668 0.4224 0.4310 0.038 Uiso 1 1 calc R . . . .
C39 C 0.60560(13) 0.33937(10) 0.41815(7) 0.0291(4) Uani 1 1 d . . . . .
C40 C 0.67717(15) 0.30746(12) 0.40045(8) 0.0369(5) Uani 1 1 d . . . . .
H40A H 0.6658 0.2649 0.3900 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.7134 0.3056 0.4253 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.6973 0.3317 0.3749 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.54961(15) 0.34382(11) 0.37801(8) 0.0330(5) Uani 1 1 d . . . . .
H41A H 0.5357 0.3016 0.3682 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.5721 0.3662 0.3523 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.5057 0.3664 0.3883 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.53189(13) 0.24281(9) 0.45113(7) 0.0266(4) Uani 1 1 d . . . . .
C43 C 0.56984(13) 0.18405(11) 0.44901(8) 0.0312(5) Uani 1 1 d . . . . .
C44 C 0.52838(15) 0.13081(11) 0.43446(10) 0.0383(5) Uani 1 1 d . . . . .
H44 H 0.5521 0.0914 0.4319 0.046 Uiso 1 1 calc R . . . .
C45 C 0.45288(16) 0.13573(12) 0.42383(10) 0.0405(6) Uani 1 1 d . . . . .
H45 H 0.4269 0.1003 0.4127 0.049 Uiso 1 1 calc R . . . .
C46 C 0.41589(14) 0.19308(12) 0.42968(9) 0.0350(5) Uani 1 1 d . . . . .
H46 H 0.3644 0.1951 0.4244 0.042 Uiso 1 1 calc R . . . .
C47 C 0.45447(13) 0.24811(10) 0.44335(8) 0.0279(4) Uani 1 1 d . . . . .
C48 C 0.65026(14) 0.17485(11) 0.46541(9) 0.0348(5) Uani 1 1 d . . . . .
H48 H 0.6735 0.2171 0.4685 0.042 Uiso 1 1 calc R . . . .
C49 C 0.65008(17) 0.14327(13) 0.51358(11) 0.0456(6) Uani 1 1 d . . . . .
H49A H 0.6193 0.1677 0.5346 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.7005 0.1415 0.5255 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.6303 0.1007 0.5110 0.068 Uiso 1 1 calc GR . . . .
C50 C 0.69708(17) 0.13561(15) 0.43083(11) 0.0505(7) Uani 1 1 d . . . . .
H50A H 0.6779 0.0928 0.4295 0.076 Uiso 1 1 calc GR . . . .
H50B H 0.7485 0.1347 0.4410 0.076 Uiso 1 1 calc GR . . . .
H50C H 0.6942 0.1547 0.4003 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.41047(14) 0.30929(10) 0.45177(8) 0.0309(4) Uani 1 1 d . . . . .
H51 H 0.4463 0.3449 0.4515 0.037 Uiso 1 1 calc R . . . .
C52 C 0.37398(16) 0.30720(13) 0.50017(9) 0.0405(5) Uani 1 1 d . . . . .
H52A H 0.3358 0.2748 0.5006 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.3518 0.3480 0.5070 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.4114 0.2975 0.5233 0.061 Uiso 1 1 calc GR . . . .
C53 C 0.35180(14) 0.32233(12) 0.41391(9) 0.0368(5) Uani 1 1 d . . . . .
H53A H 0.3753 0.3207 0.3837 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.3303 0.3639 0.4187 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.3130 0.2906 0.4156 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Al1 2.4694(6) . ?
Ag1 C31 2.182(2) . ?
Si1 N1 1.7315(19) . ?
Si1 C13 1.873(3) . ?
Si1 C14 1.888(3) . ?
Si1 C15 1.874(3) . ?
Si2 N2 1.7529(18) . ?
Si2 C16 1.872(3) . ?
Si2 C17 1.877(3) . ?
Si2 C18 1.875(3) . ?
Al1 N1 1.8526(18) . ?
Al1 N2 1.8484(18) . ?
N1 C1 1.435(3) . ?
N2 C19 1.445(3) . ?
N3 C31 1.299(3) . ?
N3 C39 1.538(3) . ?
N3 C42 1.458(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.517(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 C10 1.516(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.521(4) . ?
C7 C9 1.534(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.526(4) . ?
C10 C12 1.531(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.543(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.415(3) . ?
C19 C24 1.413(3) . ?
C20 C21 1.396(3) . ?
C20 C25 1.518(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C24 C28 1.521(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.529(4) . ?
C25 C27 1.531(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.519(4) . ?
C28 C30 1.524(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.517(3) . ?
C32 C33 1.541(3) . ?
C32 C37 1.538(3) . ?
C32 C38 1.552(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.530(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.523(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.523(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.535(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.535(3) . ?
C39 C40 1.525(3) . ?
C39 C41 1.523(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.405(3) . ?
C42 C47 1.400(3) . ?
C43 C44 1.400(3) . ?
C43 C48 1.519(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.397(3) . ?
C47 C51 1.520(3) . ?
C48 H48 0.9800 . ?
C48 C49 1.527(4) . ?
C48 C50 1.532(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9800 . ?
C51 C52 1.529(3) . ?
C51 C53 1.528(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
C31 Ag1 Al1 171.13(6) . . ?
N1 Si1 C13 111.82(12) . . ?
N1 Si1 C14 108.47(10) . . ?
N1 Si1 C15 112.96(10) . . ?
C13 Si1 C14 111.92(15) . . ?
C13 Si1 C15 104.88(12) . . ?
C15 Si1 C14 106.71(12) . . ?
N2 Si2 C16 113.71(10) . . ?
N2 Si2 C17 113.90(11) . . ?
N2 Si2 C18 110.68(10) . . ?
C16 Si2 C17 105.43(12) . . ?
C16 Si2 C18 106.18(13) . . ?
C18 Si2 C17 106.35(14) . . ?
N1 Al1 Ag1 124.91(6) . . ?
N2 Al1 Ag1 121.48(6) . . ?
N2 Al1 N1 113.32(8) . . ?
Si1 N1 Al1 126.08(10) . . ?
C1 N1 Si1 121.97(14) . . ?
C1 N1 Al1 111.83(14) . . ?
Si2 N2 Al1 134.05(10) . . ?
C19 N2 Si2 112.98(13) . . ?
C19 N2 Al1 112.81(13) . . ?
C31 N3 C39 116.09(17) . . ?
C31 N3 C42 124.47(18) . . ?
C42 N3 C39 119.44(17) . . ?
C2 C1 N1 121.4(2) . . ?
C6 C1 N1 119.78(19) . . ?
C6 C1 C2 118.8(2) . . ?
C1 C2 C7 121.8(2) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 119.1(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 122.0(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C10 118.3(2) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 110.8(2) . . ?
C2 C7 C9 112.8(2) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 109.9(2) . . ?
C9 C7 H7 107.7 . . ?
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 . . ?
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 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 112.4(2) . . ?
C6 C10 C12 110.8(2) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.7(2) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.9 . . ?
Si1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 Si1 117.53(17) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
Si2 C16 H16A 107.7 . . ?
Si2 C16 H16B 107.7 . . ?
C15 C16 Si2 118.38(17) . . ?
C15 C16 H16A 107.7 . . ?
C15 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 121.0(2) . . ?
C24 C19 N2 120.1(2) . . ?
C24 C19 C20 119.0(2) . . ?
C19 C20 C25 123.0(2) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 117.7(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.75(19) . . ?
C23 C24 C19 119.4(2) . . ?
C23 C24 C28 118.8(2) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 111.5(2) . . ?
C20 C25 C27 111.7(2) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.1(2) . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C30 113.9(2) . . ?
C29 C28 C24 110.5(2) . . ?
C29 C28 H28 107.4 . . ?
C29 C28 C30 110.0(3) . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Ag1 131.88(15) . . ?
N3 C31 C32 108.80(18) . . ?
C32 C31 Ag1 119.32(14) . . ?
C31 C32 C33 108.93(17) . . ?
C31 C32 C37 109.57(18) . . ?
C31 C32 C38 104.31(17) . . ?
C33 C32 C38 111.75(18) . . ?
C37 C32 C33 108.66(17) . . ?
C37 C32 C38 113.48(19) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.36(19) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.6(2) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.4(2) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.2(2) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C32 C37 H37A 109.1 . . ?
C32 C37 H37B 109.1 . . ?
C36 C37 C32 112.3(2) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C32 C38 H38A 110.5 . . ?
C32 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C32 106.16(17) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 N3 99.55(16) . . ?
C40 C39 N3 109.67(18) . . ?
C40 C39 C38 112.9(2) . . ?
C41 C39 N3 112.01(18) . . ?
C41 C39 C38 113.54(19) . . ?
C41 C39 C40 108.90(19) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N3 119.8(2) . . ?
C47 C42 N3 117.76(18) . . ?
C47 C42 C43 122.4(2) . . ?
C42 C43 C48 123.5(2) . . ?
C44 C43 C42 117.1(2) . . ?
C44 C43 C48 119.2(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(2) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C51 123.27(19) . . ?
C46 C47 C42 117.6(2) . . ?
C46 C47 C51 119.0(2) . . ?
C43 C48 H48 108.1 . . ?
C43 C48 C49 109.3(2) . . ?
C43 C48 C50 112.5(2) . . ?
C49 C48 H48 108.1 . . ?
C49 C48 C50 110.5(2) . . ?
C50 C48 H48 108.1 . . ?
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 . . ?
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 . . ?
C47 C51 H51 107.7 . . ?
C47 C51 C52 109.76(19) . . ?
C47 C51 C53 112.98(19) . . ?
C52 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C53 C51 C52 110.8(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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
Ag1 Al1 N1 Si1 -133.80(10) . . . . ?
Ag1 Al1 N1 C1 42.41(17) . . . . ?
Ag1 Al1 N2 Si2 -173.94(11) . . . . ?
Ag1 Al1 N2 C19 0.99(18) . . . . ?
Ag1 C31 C32 C33 -51.2(2) . . . . ?
Ag1 C31 C32 C37 67.5(2) . . . . ?
Ag1 C31 C32 C38 -170.65(14) . . . . ?
Si1 N1 C1 C2 71.3(2) . . . . ?
Si1 N1 C1 C6 -110.3(2) . . . . ?
Si1 C15 C16 Si2 -76.4(2) . . . . ?
Si2 N2 C19 C20 86.7(2) . . . . ?
Si2 N2 C19 C24 -91.9(2) . . . . ?
Al1 N1 C1 C2 -105.1(2) . . . . ?
Al1 N1 C1 C6 73.3(2) . . . . ?
Al1 N2 C19 C20 -89.3(2) . . . . ?
Al1 N2 C19 C24 92.1(2) . . . . ?
N1 Si1 C15 C16 74.4(2) . . . . ?
N1 Al1 N2 Si2 12.00(19) . . . . ?
N1 Al1 N2 C19 -173.07(15) . . . . ?
N1 C1 C2 C3 178.4(2) . . . . ?
N1 C1 C2 C7 0.8(3) . . . . ?
N1 C1 C6 C5 -177.8(2) . . . . ?
N1 C1 C6 C10 2.7(3) . . . . ?
N2 Si2 C16 C15 66.3(2) . . . . ?
N2 Al1 N1 Si1 40.02(15) . . . . ?
N2 Al1 N1 C1 -143.77(15) . . . . ?
N2 C19 C20 C21 -175.9(2) . . . . ?
N2 C19 C20 C25 2.8(3) . . . . ?
N2 C19 C24 C23 176.7(2) . . . . ?
N2 C19 C24 C28 -3.7(3) . . . . ?
N3 C31 C32 C33 128.97(19) . . . . ?
N3 C31 C32 C37 -112.3(2) . . . . ?
N3 C31 C32 C38 9.5(2) . . . . ?
N3 C42 C43 C44 -171.7(2) . . . . ?
N3 C42 C43 C48 13.6(3) . . . . ?
N3 C42 C47 C46 172.7(2) . . . . ?
N3 C42 C47 C51 -11.0(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C7 C8 99.5(3) . . . . ?
C1 C2 C7 C9 -136.8(2) . . . . ?
C1 C6 C10 C11 -127.3(2) . . . . ?
C1 C6 C10 C12 108.3(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C10 -178.9(2) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 C8 -78.0(3) . . . . ?
C3 C2 C7 C9 45.6(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C10 178.6(3) . . . . ?
C5 C6 C10 C11 53.2(3) . . . . ?
C5 C6 C10 C12 -71.3(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 C7 -177.6(2) . . . . ?
C7 C2 C3 C4 177.4(3) . . . . ?
C13 Si1 N1 Al1 174.81(15) . . . . ?
C13 Si1 N1 C1 -1.0(2) . . . . ?
C13 Si1 C15 C16 -163.6(2) . . . . ?
C14 Si1 N1 Al1 50.92(16) . . . . ?
C14 Si1 N1 C1 -124.93(18) . . . . ?
C14 Si1 C15 C16 -44.7(2) . . . . ?
C15 Si1 N1 Al1 -67.15(15) . . . . ?
C15 Si1 N1 C1 117.00(18) . . . . ?
C16 Si2 N2 Al1 -47.30(19) . . . . ?
C16 Si2 N2 C19 137.78(16) . . . . ?
C17 Si2 N2 Al1 73.54(18) . . . . ?
C17 Si2 N2 C19 -101.39(18) . . . . ?
C17 Si2 C16 C15 -59.1(2) . . . . ?
C18 Si2 N2 Al1 -166.70(18) . . . . ?
C18 Si2 N2 C19 18.4(2) . . . . ?
C18 Si2 C16 C15 -171.7(2) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C19 C20 C25 C26 115.1(3) . . . . ?
C19 C20 C25 C27 -121.2(2) . . . . ?
C19 C24 C28 C29 -95.2(3) . . . . ?
C19 C24 C28 C30 140.4(2) . . . . ?
C20 C19 C24 C23 -2.0(3) . . . . ?
C20 C19 C24 C28 177.6(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C21 C20 C25 C26 -66.1(3) . . . . ?
C21 C20 C25 C27 57.5(3) . . . . ?
C21 C22 C23 C24 2.3(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C22 C23 C24 C28 179.9(2) . . . . ?
C23 C24 C28 C29 84.4(3) . . . . ?
C23 C24 C28 C30 -40.0(3) . . . . ?
C24 C19 C20 C21 2.7(3) . . . . ?
C24 C19 C20 C25 -178.6(2) . . . . ?
C25 C20 C21 C22 -179.8(2) . . . . ?
C31 N3 C39 C38 -17.6(2) . . . . ?
C31 N3 C39 C40 101.0(2) . . . . ?
C31 N3 C39 C41 -138.0(2) . . . . ?
C31 N3 C42 C43 -89.8(3) . . . . ?
C31 N3 C42 C47 92.7(3) . . . . ?
C31 C32 C33 C34 176.72(19) . . . . ?
C31 C32 C37 C36 -174.77(18) . . . . ?
C31 C32 C38 C39 -20.2(2) . . . . ?
C32 C33 C34 C35 -58.3(3) . . . . ?
C32 C38 C39 N3 21.7(2) . . . . ?
C32 C38 C39 C40 -94.5(2) . . . . ?
C32 C38 C39 C41 140.9(2) . . . . ?
C33 C32 C37 C36 -55.9(2) . . . . ?
C33 C32 C38 C39 -137.71(19) . . . . ?
C33 C34 C35 C36 56.1(3) . . . . ?
C34 C35 C36 C37 -54.4(3) . . . . ?
C35 C36 C37 C32 55.1(3) . . . . ?
C37 C32 C33 C34 57.4(2) . . . . ?
C37 C32 C38 C39 99.0(2) . . . . ?
C38 C32 C33 C34 -68.6(2) . . . . ?
C38 C32 C37 C36 69.1(2) . . . . ?
C39 N3 C31 Ag1 -174.48(15) . . . . ?
C39 N3 C31 C32 5.3(3) . . . . ?
C39 N3 C42 C43 89.9(3) . . . . ?
C39 N3 C42 C47 -87.6(2) . . . . ?
C42 N3 C31 Ag1 5.2(3) . . . . ?
C42 N3 C31 C32 -175.01(19) . . . . ?
C42 N3 C39 C38 162.67(19) . . . . ?
C42 N3 C39 C40 -78.7(2) . . . . ?
C42 N3 C39 C41 42.3(3) . . . . ?
C42 C43 C44 C45 -1.6(4) . . . . ?
C42 C43 C48 C49 101.5(3) . . . . ?
C42 C43 C48 C50 -135.3(3) . . . . ?
C42 C47 C51 C52 -96.3(3) . . . . ?
C42 C47 C51 C53 139.5(2) . . . . ?
C43 C42 C47 C46 -4.8(3) . . . . ?
C43 C42 C47 C51 171.5(2) . . . . ?
C43 C44 C45 C46 -3.3(4) . . . . ?
C44 C43 C48 C49 -73.1(3) . . . . ?
C44 C43 C48 C50 50.1(3) . . . . ?
C44 C45 C46 C47 4.3(4) . . . . ?
C45 C46 C47 C42 -0.3(4) . . . . ?
C45 C46 C47 C51 -176.8(2) . . . . ?
C46 C47 C51 C52 79.9(3) . . . . ?
C46 C47 C51 C53 -44.3(3) . . . . ?
C47 C42 C43 C44 5.7(4) . . . . ?
C47 C42 C43 C48 -169.0(2) . . . . ?
C48 C43 C44 C45 173.3(3) . . . . ?

#===end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh21_1_cpd23
_database_code_depnum_ccdc_archive 'CCDC 2133125'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H77 Al Cu N2 P Si2'
_chemical_formula_sum            'C42 H77 Al Cu N2 P Si2'
_chemical_formula_weight         787.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Al Cu P'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.45810(10)
_cell_length_b                   16.19060(10)
_cell_length_c                   23.05460(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.2510(10)
_cell_angle_gamma                90
_cell_volume                     4622.56(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34874
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8510
_cell_measurement_theta_min      4.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84787
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 6 -1 0.0790
2 10 4 0.1046
-3 -9 -4 0.0693
-3 2 -13 0.0640
-7 0 7 0.0844
-2 -2 15 0.1149
8 -1 0 0.0944
1 -1 -15 0.0496
3 0 13 0.1423
1 1 -15 0.0355
-2 5 13 0.0831
-1 8 10 0.0566
-1 -10 2 0.0901
-4 -8 6 0.0916
2 -8 7 0.1163

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.158
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.6331 5.8637 -0.5513 0.1051 0.4430 0.8903
2.2126 9.7046 3.5479 0.2278 0.9505 -0.2115
-3.1872 -9.1521 -3.7180 -0.2193 -0.9145 0.3401
-3.2668 2.4268 -12.5089 -0.7456 0.1793 0.6418
-7.4866 -0.1608 7.1345 0.5973 -0.1420 0.7893
-1.7958 -2.0926 14.5621 0.9710 -0.2325 -0.0553
7.9875 -1.0712 0.1631 -0.1365 0.0315 -0.9901
1.0080 -1.0068 -15.0000 -0.9971 -0.0726 0.1209
2.9931 0.0055 13.0005 0.7917 0.0453 -0.5870
1.0076 0.9932 -15.0008 -0.9896 0.1160 0.1454
-2.0076 5.0060 12.9984 0.9000 0.4339 0.0842
-1.0067 8.0046 9.9972 0.6983 0.7343 0.0502
-0.9992 -9.9990 2.0038 0.1103 -0.9602 -0.0349
-4.0015 -7.9970 6.0030 0.4317 -0.8227 0.2875
1.9977 -7.9971 7.0033 0.3893 -0.7235 -0.4613

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.795
_diffrn_reflns_theta_min         3.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -24.00   1.00    1.00    --  -37.15 -57.00 -90.00   78
  2  ω    -63.00  31.00   1.00    1.00    --  -37.15  19.00  90.00   94
  3  ω    -60.00  31.00   1.00    1.00    --  -37.15  19.00-180.00   91
  4  ω     23.00  98.00   1.00    1.00    --   37.15  57.00-150.00   75
  5  ω      6.00  68.00   1.00    1.00    --   37.15 -99.00  30.00   62
  6  ω     39.00  79.00   1.00    1.00    --   37.15-125.00 150.00   40
  7  ω     36.00  89.00   1.00    1.00    --   37.15-125.00 -90.00   53
  8  ω     82.00 108.00   1.00    2.50    --  109.00-111.00  30.00   26
  9  ω     96.00 131.00   1.00    2.50    --  109.00  30.00  30.00   35
 10  ω     51.00  95.00   1.00    2.50    --  109.00 -52.00  54.74   44
 11  ω     96.00 122.00   1.00    2.50    --  109.00 -30.00 120.00   26
 12  ω     41.00  90.00   1.00    2.50    --  109.00 -94.00  30.00   49
 13  ω    150.00 175.00   1.00    2.50    --  109.00  77.00  60.00   25
 14  ω     46.00  72.00   1.00    2.50    --  109.00 -77.00 -90.00   26
 15  ω     41.00  73.00   1.00    2.50    --  109.00 -30.00 120.00   32
 16  ω    106.00 176.00   1.00    2.50    --  109.00  15.00 150.00   70
 17  ω     42.00  68.00   1.00    2.50    --  109.00 -45.00-150.00   26
 18  ω     82.00 108.00   1.00    2.50    --  109.00-111.00 -90.00   26
 19  ω     47.00 122.00   1.00    2.50    --  109.00 -30.00-150.00   75
 20  ω     79.00 108.00   1.00    2.50    --  109.00-111.00-180.00   29
 21  ω     95.00 164.00   1.00    2.50    --  109.00  30.00  60.00   69
 22  ω     51.00  98.00   1.00    2.50    --  109.00 -94.00 -90.00   47
 23  ω     81.00 122.00   1.00    2.50    --  109.00  15.00   0.00   41
 24  ω     40.00 104.00   1.00    2.50    --  109.00-111.00 150.00   64
 25  ω     49.00  74.00   1.00    2.50    --  109.00-111.00  60.00   25
 26  ω     77.00 125.00   1.00    2.50    --  109.00 -45.00  90.00   48
 27  ω     47.00  91.00   1.00    2.50    --  109.00 -61.00 -60.00   44
 28  ω     98.00 124.00   1.00    2.50    --  109.00  30.00  90.00   26
 29  ω     63.00 140.00   1.00    2.50    --  109.00 -15.00  60.00   77
 30  ω     51.00 106.00   1.00    2.50    --  109.00-111.00-150.00   55
 31  ω    147.00 173.00   1.00    2.50    --  109.00  77.00 120.00   26
 32  ω     75.00 102.00   1.00    2.50    --  109.00-111.00-120.00   27
 33  ω     60.00 106.00   1.00    2.50    --  109.00-111.00  90.00   46
 34  ω     65.00  91.00   1.00    2.50    --  109.00 -94.00  60.00   26
 35  ω     93.00 162.00   1.00    2.50    --  109.00  45.00 -90.00   69
 36  ω     41.00  66.00   1.00    2.50    --  109.00-111.00 -90.00   25
 37  ω     43.00  94.00   1.00    2.50    --  109.00 -77.00-150.00   51
 38  ω     41.00 107.00   1.00    2.50    --  109.00-111.00 -30.00   66
 39  ω    106.00 159.00   1.00    2.50    --  109.00  15.00  30.00   53
 40  ω     93.00 130.00   1.00    2.50    --  109.00 -77.00 -90.00   37
 41  ω     78.00 119.00   1.00    2.50    --  109.00 -61.00  60.00   41
 42  ω    111.00 150.00   1.00    2.50    --  109.00  45.00-150.00   39
 43  ω     41.00  74.00   1.00    2.50    --  109.00 -30.00  30.00   33
 44  ω     90.00 126.00   1.00    2.50    --  109.00 -30.00  30.00   36
 45  ω     71.00 108.00   1.00    2.50    --  109.00-111.00 120.00   37
 46  ω     97.00 139.00   1.00    2.50    --  109.00  45.00-120.00   42
 47  ω     61.00  91.00   1.00    2.50    --  109.00 -77.00-180.00   30
 48  ω     65.00  91.00   1.00    2.50    --  109.00 -77.00   0.00   26
 49  ω     44.00  78.00   1.00    2.50    --  109.00 -77.00  60.00   34
 50  ω     85.00 110.00   1.00    2.50    --  109.00 -77.00  60.00   25
 51  ω    100.00 126.00   1.00    2.50    --  109.00 -81.00  79.77   26
 52  ω    106.00 149.00   1.00    2.50    --  109.00 111.00-150.00   43
 53  ω     67.00  93.00   1.00    2.50    --  109.00 -61.00 -90.00   26
 54  ω     72.00  97.00   1.00    2.50    --  109.00 178.00  30.00   25
 55  ω     93.00 118.00   1.00    2.50    --  109.00 -30.00   0.00   25
 56  ω     93.00 118.00   1.00    2.50    --  109.00  15.00-180.00   25
 57  ω     53.00  87.00   1.00    2.50    --  109.00 -40.00 -12.38   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0179060000
_diffrn_orient_matrix_UB_12      0.0037839000
_diffrn_orient_matrix_UB_13      0.0650164000
_diffrn_orient_matrix_UB_21      0.0165932000
_diffrn_orient_matrix_UB_22      0.0942922000
_diffrn_orient_matrix_UB_23      -0.0003723000
_diffrn_orient_matrix_UB_31      -0.1219700000
_diffrn_orient_matrix_UB_32      0.0122559000
_diffrn_orient_matrix_UB_33      -0.0170775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8728
_reflns_number_total             9197
_reflns_odcompleteness_completeness 97.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.023
_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)+(0.0365P)²+1.7360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C28(H28), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C23(H23), C22(H22), C21(H21)
2.d Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C32(H32a,H32b,H32c), C38(H38a,H38b,H38c), C14(H14a,H14b,
 H14c), C18(H18a,H18b,H18c), C41(H41a,H41b,H41c), C40(H40a,H40b,H40c), C42(H42a,
 H42b,H42c), C17(H17a,H17b,H17c), C34(H34a,H34b,H34c), C33(H33a,H33b,H33c),
 C37(H37a,H37b,H37c), C12(H12a,H12b,H12c), C26(H26a,H26b,H26c), C13(H13a,H13b,
 H13c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C29(H29a,H29b,H29c), C27(H27a,H27b,
 H27c), C11(H11a,H11b,H11c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40783(2) 0.75428(2) 0.38477(2) 0.02099(6) Uani 1 1 d . . . . .
P1 P 0.31906(2) 0.78270(2) 0.46389(2) 0.01851(7) Uani 1 1 d . . . . .
Si1 Si 0.75947(2) 0.70078(2) 0.27357(2) 0.02136(7) Uani 1 1 d . . . . .
Si2 Si 0.49532(3) 0.63324(2) 0.18368(2) 0.02076(7) Uani 1 1 d . . . . .
Al1 Al 0.51117(3) 0.72980(2) 0.30577(2) 0.01703(7) Uani 1 1 d . . . . .
N1 N 0.65843(7) 0.71358(6) 0.31944(4) 0.01869(19) Uani 1 1 d . . . . .
N2 N 0.45951(8) 0.71263(6) 0.22846(4) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.69256(9) 0.70866(7) 0.38111(5) 0.0184(2) Uani 1 1 d . . . . .
C6 C 0.74381(9) 0.77670(8) 0.41117(5) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.67502(10) 0.63567(7) 0.41233(5) 0.0224(2) Uani 1 1 d . . . . .
C19 C 0.36407(10) 0.76090(8) 0.21065(5) 0.0225(2) Uani 1 1 d . . . . .
C15 C 0.72781(10) 0.61729(8) 0.21789(5) 0.0250(2) Uani 1 1 d . . . . .
H15A H 0.793546 0.603555 0.201017 0.030 Uiso 1 1 calc R U . . .
H15B H 0.705447 0.568379 0.237702 0.030 Uiso 1 1 calc R U . . .
C16 C 0.63963(10) 0.63850(8) 0.16796(5) 0.0241(2) Uani 1 1 d . . . . .
H16A H 0.648089 0.601446 0.135708 0.029 Uiso 1 1 calc R U . . .
H16B H 0.653214 0.694028 0.154744 0.029 Uiso 1 1 calc R U . . .
C31 C 0.42342(10) 0.78787(8) 0.53050(5) 0.0228(2) Uani 1 1 d . . . . .
C39 C 0.25558(11) 0.88841(8) 0.44938(6) 0.0277(3) Uani 1 1 d . . . . .
C35 C 0.20973(10) 0.70557(8) 0.47889(5) 0.0252(3) Uani 1 1 d . . . . .
C3 C 0.71229(11) 0.63137(8) 0.47172(6) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.701266 0.583225 0.492263 0.035 Uiso 1 1 calc R U . . .
C36 C 0.25195(12) 0.61839(9) 0.46718(6) 0.0321(3) Uani 1 1 d . . . . .
H36A H 0.270671 0.615449 0.427930 0.048 Uiso 1 1 calc R U . . .
H36B H 0.196837 0.578440 0.472323 0.048 Uiso 1 1 calc R U . . .
H36C H 0.314657 0.606954 0.494000 0.048 Uiso 1 1 calc R U . . .
C7 C 0.61827(11) 0.56134(8) 0.38292(6) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.585892 0.579244 0.344327 0.033 Uiso 1 1 calc R U . . .
C10 C 0.75598(11) 0.85883(8) 0.38081(6) 0.0271(3) Uani 1 1 d . . . . .
H10 H 0.744250 0.848904 0.338665 0.032 Uiso 1 1 calc R U . . .
C4 C 0.76503(11) 0.69690(9) 0.50054(6) 0.0320(3) Uani 1 1 d . . . . .
H4 H 0.790333 0.692598 0.539893 0.038 Uiso 1 1 calc R U . . .
C24 C 0.25985(10) 0.72982(9) 0.21702(6) 0.0276(3) Uani 1 1 d . . . . .
C32 C 0.45580(11) 0.69964(9) 0.55026(6) 0.0311(3) Uani 1 1 d . . . . .
H32A H 0.396691 0.673820 0.566704 0.047 Uiso 1 1 calc R U . . .
H32B H 0.517434 0.701913 0.579090 0.047 Uiso 1 1 calc R U . . .
H32C H 0.473467 0.668179 0.517302 0.047 Uiso 1 1 calc R U . . .
C5 C 0.77987(10) 0.76901(9) 0.47033(6) 0.0282(3) Uani 1 1 d . . . . .
H5 H 0.814682 0.813375 0.489885 0.034 Uiso 1 1 calc R U . . .
C20 C 0.37495(11) 0.84100(9) 0.18809(6) 0.0298(3) Uani 1 1 d . . . . .
C38 C 0.10815(11) 0.71701(11) 0.43563(7) 0.0369(3) Uani 1 1 d . . . . .
H38A H 0.073798 0.768232 0.443582 0.055 Uiso 1 1 calc R U . . .
H38B H 0.059135 0.672153 0.439715 0.055 Uiso 1 1 calc R U . . .
H38C H 0.127972 0.717790 0.396549 0.055 Uiso 1 1 calc R U . . .
C14 C 0.78680(12) 0.79587(9) 0.23051(6) 0.0330(3) Uani 1 1 d . . . . .
H14A H 0.719789 0.817851 0.212434 0.050 Uiso 1 1 calc R U . . .
H14B H 0.832308 0.781715 0.200981 0.050 Uiso 1 1 calc R U . . .
H14C H 0.822250 0.836539 0.256176 0.050 Uiso 1 1 calc R U . . .
C18 C 0.41420(12) 0.64068(10) 0.11047(6) 0.0351(3) Uani 1 1 d . . . . .
H18A H 0.338673 0.638198 0.115235 0.053 Uiso 1 1 calc R U . . .
H18B H 0.432604 0.595615 0.086357 0.053 Uiso 1 1 calc R U . . .
H18C H 0.429787 0.692023 0.092319 0.053 Uiso 1 1 calc R U . . .
C41 C 0.17338(12) 0.91548(10) 0.49096(6) 0.0365(3) Uani 1 1 d . . . . .
H41A H 0.113176 0.878119 0.487378 0.055 Uiso 1 1 calc R U . . .
H41B H 0.148504 0.970315 0.480997 0.055 Uiso 1 1 calc R U . . .
H41C H 0.207224 0.914857 0.530409 0.055 Uiso 1 1 calc R U . . .
C40 C 0.34517(13) 0.95398(9) 0.45143(7) 0.0378(3) Uani 1 1 d . . . . .
H40A H 0.378137 0.959983 0.490819 0.057 Uiso 1 1 calc R U . . .
H40B H 0.314641 1.005835 0.437853 0.057 Uiso 1 1 calc R U . . .
H40C H 0.398687 0.937063 0.426891 0.057 Uiso 1 1 calc R U . . .
C23 C 0.17025(11) 0.78076(11) 0.20321(7) 0.0383(3) Uani 1 1 d . . . . .
H23 H 0.101727 0.760760 0.207845 0.046 Uiso 1 1 calc R U . . .
C42 C 0.20099(13) 0.88861(10) 0.38595(6) 0.0394(3) Uani 1 1 d . . . . .
H42A H 0.252706 0.872896 0.359998 0.059 Uiso 1 1 calc R U . . .
H42B H 0.174263 0.942982 0.376015 0.059 Uiso 1 1 calc R U . . .
H42C H 0.142069 0.850083 0.382388 0.059 Uiso 1 1 calc R U . . .
C17 C 0.47907(11) 0.52854(8) 0.21705(6) 0.0302(3) Uani 1 1 d . . . . .
H17A H 0.511165 0.528882 0.256844 0.045 Uiso 1 1 calc R U . . .
H17B H 0.514096 0.487713 0.195491 0.045 Uiso 1 1 calc R U . . .
H17C H 0.403660 0.515594 0.215850 0.045 Uiso 1 1 calc R U . . .
C34 C 0.52698(10) 0.82611(9) 0.51125(6) 0.0321(3) Uani 1 1 d . . . . .
H34A H 0.547785 0.796300 0.478257 0.048 Uiso 1 1 calc R U . . .
H34B H 0.583867 0.823001 0.542802 0.048 Uiso 1 1 calc R U . . .
H34C H 0.513883 0.882860 0.500693 0.048 Uiso 1 1 calc R U . . .
C33 C 0.38997(11) 0.83620(9) 0.58303(5) 0.0305(3) Uani 1 1 d . . . . .
H33A H 0.377892 0.893007 0.572323 0.046 Uiso 1 1 calc R U . . .
H33B H 0.446361 0.832744 0.614822 0.046 Uiso 1 1 calc R U . . .
H33C H 0.324778 0.813014 0.594769 0.046 Uiso 1 1 calc R U . . .
C37 C 0.17408(12) 0.70978(10) 0.54062(6) 0.0342(3) Uani 1 1 d . . . . .
H37A H 0.234468 0.697485 0.568808 0.051 Uiso 1 1 calc R U . . .
H37B H 0.117675 0.670242 0.543996 0.051 Uiso 1 1 calc R U . . .
H37C H 0.147839 0.764244 0.547577 0.051 Uiso 1 1 calc R U . . .
C28 C 0.24179(11) 0.64390(10) 0.23934(7) 0.0350(3) Uani 1 1 d . . . . .
H28 H 0.311818 0.615747 0.244368 0.042 Uiso 1 1 calc R U . . .
C25 C 0.48472(11) 0.87642(9) 0.17862(7) 0.0329(3) Uani 1 1 d . . . . .
H25 H 0.533721 0.829882 0.174731 0.039 Uiso 1 1 calc R U . . .
C12 C 0.66995(12) 0.91994(9) 0.39606(7) 0.0336(3) Uani 1 1 d . . . . .
H12A H 0.679825 0.931279 0.437170 0.050 Uiso 1 1 calc R U . . .
H12B H 0.599590 0.896613 0.385828 0.050 Uiso 1 1 calc R U . . .
H12C H 0.676358 0.970342 0.374776 0.050 Uiso 1 1 calc R U . . .
C26 C 0.53101(13) 0.92729(10) 0.23158(7) 0.0412(3) Uani 1 1 d . . . . .
H26A H 0.484231 0.973229 0.236688 0.062 Uiso 1 1 calc R U . . .
H26B H 0.601396 0.947298 0.225384 0.062 Uiso 1 1 calc R U . . .
H26C H 0.536390 0.893209 0.265849 0.062 Uiso 1 1 calc R U . . .
C22 C 0.18109(13) 0.85956(11) 0.18298(9) 0.0486(4) Uani 1 1 d . . . . .
H22 H 0.120616 0.893018 0.174981 0.058 Uiso 1 1 calc R U . . .
C13 C 0.88939(10) 0.67124(11) 0.31717(7) 0.0378(3) Uani 1 1 d . . . . .
H13A H 0.914435 0.716286 0.342137 0.057 Uiso 1 1 calc R U . . .
H13B H 0.942446 0.658696 0.291233 0.057 Uiso 1 1 calc R U . . .
H13C H 0.877924 0.623577 0.340487 0.057 Uiso 1 1 calc R U . . .
C9 C 0.52672(13) 0.52969(9) 0.41600(7) 0.0396(3) Uani 1 1 d . . . . .
H9A H 0.555909 0.510339 0.453821 0.059 Uiso 1 1 calc R U . . .
H9B H 0.490183 0.485158 0.394594 0.059 Uiso 1 1 calc R U . . .
H9C H 0.476560 0.573674 0.420365 0.059 Uiso 1 1 calc R U . . .
C21 C 0.28237(13) 0.88912(10) 0.17451(8) 0.0444(4) Uani 1 1 d . . . . .
H21 H 0.289037 0.941963 0.159509 0.053 Uiso 1 1 calc R U . . .
C8 C 0.69785(14) 0.49213(9) 0.37346(7) 0.0412(4) Uani 1 1 d . . . . .
H8A H 0.751577 0.512301 0.350157 0.062 Uiso 1 1 calc R U . . .
H8B H 0.659822 0.446839 0.353762 0.062 Uiso 1 1 calc R U . . .
H8C H 0.732173 0.473757 0.410517 0.062 Uiso 1 1 calc R U . . .
C29 C 0.19855(14) 0.64700(13) 0.29886(7) 0.0499(4) Uani 1 1 d . . . . .
H29A H 0.248321 0.676807 0.325894 0.075 Uiso 1 1 calc R U . . .
H29B H 0.190399 0.591792 0.312934 0.075 Uiso 1 1 calc R U . . .
H29C H 0.129764 0.674341 0.295147 0.075 Uiso 1 1 calc R U . . .
C27 C 0.48311(14) 0.92884(11) 0.12330(8) 0.0459(4) Uani 1 1 d . . . . .
H27A H 0.449036 0.898356 0.090630 0.069 Uiso 1 1 calc R U . . .
H27B H 0.555778 0.942248 0.116558 0.069 Uiso 1 1 calc R U . . .
H27C H 0.443492 0.978813 0.128018 0.069 Uiso 1 1 calc R U . . .
C11 C 0.86834(13) 0.89666(11) 0.39430(9) 0.0499(4) Uani 1 1 d . . . . .
H11A H 0.872531 0.946839 0.372477 0.075 Uiso 1 1 calc R U . . .
H11B H 0.921675 0.858384 0.383620 0.075 Uiso 1 1 calc R U . . .
H11C H 0.881390 0.908498 0.435257 0.075 Uiso 1 1 calc R U . . .
C30 C 0.16577(17) 0.59276(12) 0.19700(8) 0.0547(5) Uani 1 1 d . . . . .
H30A H 0.093790 0.614337 0.195786 0.082 Uiso 1 1 calc R U . . .
H30B H 0.166560 0.536348 0.209869 0.082 Uiso 1 1 calc R U . . .
H30C H 0.189204 0.595443 0.158728 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2807(3) . ?
Cu1 Al1 2.3755(4) . ?
P1 C31 1.9027(12) . ?
P1 C39 1.8997(13) . ?
P1 C35 1.9071(13) . ?
Si1 N1 1.7423(10) . ?
Si1 C15 1.8763(13) . ?
Si1 C14 1.8830(14) . ?
Si1 C13 1.8720(14) . ?
Si2 N2 1.7369(10) . ?
Si2 C16 1.8742(13) . ?
Si2 C18 1.8743(13) . ?
Si2 C17 1.8817(14) . ?
Al1 N1 1.8461(10) . ?
Al1 N2 1.8489(10) . ?
N1 C1 1.4410(14) . ?
N2 C19 1.4446(15) . ?
C1 C6 1.4160(17) . ?
C1 C2 1.4130(17) . ?
C6 C10 1.5181(17) . ?
C6 C5 1.3942(18) . ?
C2 C3 1.3990(17) . ?
C2 C7 1.5176(17) . ?
C19 C24 1.4150(18) . ?
C19 C20 1.4094(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5410(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C31 C32 1.5398(18) . ?
C31 C34 1.5392(17) . ?
C31 C33 1.5371(17) . ?
C39 C41 1.5406(18) . ?
C39 C40 1.537(2) . ?
C39 C42 1.5443(18) . ?
C35 C36 1.5404(19) . ?
C35 C38 1.5348(18) . ?
C35 C37 1.5377(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C9 1.528(2) . ?
C7 C8 1.5275(19) . ?
C10 H10 0.9800 . ?
C10 C12 1.5276(19) . ?
C10 C11 1.5285(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C24 C23 1.3965(19) . ?
C24 C28 1.508(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C5 H5 0.9300 . ?
C20 C25 1.5204(19) . ?
C20 C21 1.3988(19) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.370(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.529(2) . ?
C28 C30 1.528(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.532(2) . ?
C25 C27 1.530(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.383(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
P1 Cu1 Al1 175.882(14) . . ?
C31 P1 Cu1 107.83(4) . . ?
C31 P1 C35 108.74(5) . . ?
C39 P1 Cu1 105.65(4) . . ?
C39 P1 C31 109.71(6) . . ?
C39 P1 C35 109.27(6) . . ?
C35 P1 Cu1 115.53(4) . . ?
N1 Si1 C15 112.89(5) . . ?
N1 Si1 C14 114.00(6) . . ?
N1 Si1 C13 110.13(6) . . ?
C15 Si1 C14 105.37(6) . . ?
C13 Si1 C15 106.76(6) . . ?
C13 Si1 C14 107.25(7) . . ?
N2 Si2 C16 113.28(5) . . ?
N2 Si2 C18 109.85(6) . . ?
N2 Si2 C17 112.19(6) . . ?
C16 Si2 C18 104.92(6) . . ?
C16 Si2 C17 105.55(6) . . ?
C18 Si2 C17 110.77(7) . . ?
N1 Al1 Cu1 120.28(3) . . ?
N1 Al1 N2 112.24(5) . . ?
N2 Al1 Cu1 127.11(3) . . ?
Si1 N1 Al1 133.11(6) . . ?
C1 N1 Si1 115.93(7) . . ?
C1 N1 Al1 110.94(7) . . ?
Si2 N2 Al1 126.81(6) . . ?
C19 N2 Si2 119.23(8) . . ?
C19 N2 Al1 112.45(7) . . ?
C6 C1 N1 120.58(11) . . ?
C2 C1 N1 120.22(10) . . ?
C2 C1 C6 119.20(11) . . ?
C1 C6 C10 121.21(11) . . ?
C5 C6 C1 119.30(12) . . ?
C5 C6 C10 119.44(11) . . ?
C1 C2 C7 121.74(11) . . ?
C3 C2 C1 119.14(11) . . ?
C3 C2 C7 119.12(11) . . ?
C24 C19 N2 120.95(12) . . ?
C20 C19 N2 119.57(11) . . ?
C20 C19 C24 119.46(12) . . ?
Si1 C15 H15A 108.4 . . ?
Si1 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 Si1 115.48(9) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
Si2 C16 H16A 107.9 . . ?
Si2 C16 H16B 107.9 . . ?
C15 C16 Si2 117.79(8) . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C32 C31 P1 109.39(9) . . ?
C34 C31 P1 107.79(8) . . ?
C34 C31 C32 104.92(11) . . ?
C33 C31 P1 116.00(9) . . ?
C33 C31 C32 108.89(11) . . ?
C33 C31 C34 109.27(11) . . ?
C41 C39 P1 116.03(9) . . ?
C41 C39 C42 109.55(11) . . ?
C40 C39 P1 109.25(9) . . ?
C40 C39 C41 108.30(12) . . ?
C40 C39 C42 105.73(12) . . ?
C42 C39 P1 107.50(9) . . ?
C36 C35 P1 107.70(9) . . ?
C38 C35 P1 110.97(10) . . ?
C38 C35 C36 105.65(11) . . ?
C38 C35 C37 107.17(11) . . ?
C37 C35 P1 115.01(9) . . ?
C37 C35 C36 109.96(11) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.54(12) . . ?
C4 C3 H3 119.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C7 H7 107.3 . . ?
C2 C7 C9 112.32(11) . . ?
C2 C7 C8 111.56(12) . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 110.89(12) . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C12 110.70(11) . . ?
C6 C10 C11 113.11(12) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 110.10(12) . . ?
C11 C10 H10 107.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.31(12) . . ?
C5 C4 H4 120.3 . . ?
C19 C24 C28 122.41(12) . . ?
C23 C24 C19 119.07(13) . . ?
C23 C24 C28 118.50(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.46(12) . . ?
C4 C5 H5 119.3 . . ?
C19 C20 C25 121.62(12) . . ?
C21 C20 C19 119.01(13) . . ?
C21 C20 C25 119.37(13) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.44(14) . . ?
C22 C23 H23 119.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 110.87(14) . . ?
C24 C28 C30 112.76(13) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 109.69(12) . . ?
C20 C25 H25 107.6 . . ?
C20 C25 C26 110.77(12) . . ?
C20 C25 C27 113.48(12) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 109.61(13) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.71(14) . . ?
C21 C22 H22 120.1 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.23(15) . . ?
C22 C21 H21 119.4 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 C39 C41 169.13(10) . . . . ?
Cu1 P1 C39 C40 -68.13(9) . . . . ?
Cu1 P1 C39 C42 46.15(10) . . . . ?
Cu1 Al1 N1 Si1 -175.34(6) . . . . ?
Cu1 Al1 N1 C1 6.67(9) . . . . ?
Cu1 Al1 N2 Si2 -130.35(6) . . . . ?
Cu1 Al1 N2 C19 35.38(10) . . . . ?
Si1 N1 C1 C6 78.84(12) . . . . ?
Si1 N1 C1 C2 -101.25(11) . . . . ?
Si1 C15 C16 Si2 -78.04(11) . . . . ?
Si2 N2 C19 C24 78.07(13) . . . . ?
Si2 N2 C19 C20 -103.67(12) . . . . ?
Al1 N1 C1 C6 -102.79(11) . . . . ?
Al1 N1 C1 C2 77.12(12) . . . . ?
Al1 N2 C19 C24 -88.85(12) . . . . ?
Al1 N2 C19 C20 89.41(12) . . . . ?
N1 Si1 C15 C16 72.95(10) . . . . ?
N1 Al1 N2 Si2 42.63(9) . . . . ?
N1 Al1 N2 C19 -151.65(8) . . . . ?
N1 C1 C6 C10 5.15(17) . . . . ?
N1 C1 C6 C5 -177.42(11) . . . . ?
N1 C1 C2 C3 177.76(11) . . . . ?
N1 C1 C2 C7 -1.32(17) . . . . ?
N2 Si2 C16 C15 71.72(11) . . . . ?
N2 Al1 N1 Si1 11.15(10) . . . . ?
N2 Al1 N1 C1 -166.85(8) . . . . ?
N2 C19 C24 C23 175.41(12) . . . . ?
N2 C19 C24 C28 -3.40(19) . . . . ?
N2 C19 C20 C25 3.60(19) . . . . ?
N2 C19 C20 C21 -175.94(13) . . . . ?
C1 C6 C10 C12 100.30(14) . . . . ?
C1 C6 C10 C11 -135.60(13) . . . . ?
C1 C6 C5 C4 -1.14(19) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C7 C9 -129.48(13) . . . . ?
C1 C2 C7 C8 105.30(14) . . . . ?
C6 C1 C2 C3 -2.33(17) . . . . ?
C6 C1 C2 C7 178.59(11) . . . . ?
C2 C1 C6 C10 -174.76(11) . . . . ?
C2 C1 C6 C5 2.67(17) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C19 C24 C23 C22 0.9(2) . . . . ?
C19 C24 C28 C29 112.95(14) . . . . ?
C19 C24 C28 C30 -123.62(15) . . . . ?
C19 C20 C25 C26 -94.14(16) . . . . ?
C19 C20 C25 C27 142.07(14) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C15 Si1 N1 Al1 -52.30(10) . . . . ?
C15 Si1 N1 C1 125.62(9) . . . . ?
C16 Si2 N2 Al1 -66.11(9) . . . . ?
C16 Si2 N2 C19 129.02(9) . . . . ?
C31 P1 C39 C41 -74.88(12) . . . . ?
C31 P1 C39 C40 47.85(10) . . . . ?
C31 P1 C39 C42 162.13(9) . . . . ?
C35 P1 C39 C41 44.24(12) . . . . ?
C35 P1 C39 C40 166.98(9) . . . . ?
C35 P1 C39 C42 -78.75(10) . . . . ?
C3 C2 C7 C9 51.44(16) . . . . ?
C3 C2 C7 C8 -73.78(16) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C7 C2 C3 C4 179.57(13) . . . . ?
C10 C6 C5 C4 176.33(12) . . . . ?
C24 C19 C20 C25 -178.11(12) . . . . ?
C24 C19 C20 C21 2.3(2) . . . . ?
C24 C23 C22 C21 1.7(3) . . . . ?
C5 C6 C10 C12 -77.12(15) . . . . ?
C5 C6 C10 C11 46.98(17) . . . . ?
C20 C19 C24 C23 -2.85(19) . . . . ?
C20 C19 C24 C28 178.34(12) . . . . ?
C14 Si1 N1 Al1 67.90(10) . . . . ?
C14 Si1 N1 C1 -114.19(9) . . . . ?
C14 Si1 C15 C16 -52.08(10) . . . . ?
C18 Si2 N2 Al1 176.94(8) . . . . ?
C18 Si2 N2 C19 12.07(12) . . . . ?
C18 Si2 C16 C15 -168.48(10) . . . . ?
C23 C24 C28 C29 -65.87(17) . . . . ?
C23 C24 C28 C30 57.57(19) . . . . ?
C23 C22 C21 C20 -2.2(3) . . . . ?
C17 Si2 N2 Al1 53.27(9) . . . . ?
C17 Si2 N2 C19 -111.59(10) . . . . ?
C17 Si2 C16 C15 -51.41(11) . . . . ?
C28 C24 C23 C22 179.71(15) . . . . ?
C25 C20 C21 C22 -179.38(16) . . . . ?
C13 Si1 N1 Al1 -171.51(9) . . . . ?
C13 Si1 N1 C1 6.40(11) . . . . ?
C13 Si1 C15 C16 -165.90(9) . . . . ?
C21 C20 C25 C26 85.40(17) . . . . ?
C21 C20 C25 C27 -38.4(2) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh12-cpd17
_database_code_depnum_ccdc_archive 'CCDC 2133123'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H70 Al Au N4 Si2, C7 H14'
_chemical_formula_sum            'C48 H84 Al Au N4 Si2'
_chemical_formula_weight         997.31
_chemical_melting_point          ?
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'
Au Au -4.4197 7.2980 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9421(2)
_cell_length_b                   18.8454(5)
_cell_length_c                   27.7494(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.781(3)
_cell_angle_gamma                90
_cell_volume                     5162.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16645
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7340
_cell_measurement_theta_min      4.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.208
_exptl_absorpt_correction_T_max  0.48889
_exptl_absorpt_correction_T_min  0.44185
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_size_rad          0.047
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.154
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8536
_reflns_number_total             14179
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         14179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      0.898
_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)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          
;
 Refined as a 2-component twin.

It was clear from the diffraction data collected for that the sample was twinned.
 This was addressed at the point of data reduction - where, raw data were 
integrated as arising from 2 components. There was evidence of a very minor 
3rd component, but the strength of diffraction from same was such that this was 
ultimately ignored. The esds associated with the metric parameters are 
larger than one might wish for in this structure - but the characterisation 
is unequivocal.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8701(16)
 0.1299(16)
2. 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
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39), C45(H45)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C46(H46A,H46B), C47(H47A,H47B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.61766(3) 0.50162(2) 0.84345(2) 0.03284(12) Uani 1 1 d . . . . .
Si1 Si 0.4597(2) 0.23021(11) 0.84766(8) 0.0350(4) Uani 1 1 d . . . . .
Si2 Si 0.5296(2) 0.28789(11) 0.71907(8) 0.0366(5) Uani 1 1 d . . . . .
Al1 Al 0.5572(2) 0.38618(11) 0.81481(8) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.5492(6) 0.3102(3) 0.8553(2) 0.0283(12) Uani 1 1 d . . . . .
N2 N 0.5121(6) 0.3670(3) 0.7504(2) 0.0288(12) Uani 1 1 d . . . . .
N3 N 0.5920(6) 0.6625(3) 0.8669(2) 0.0325(13) Uani 1 1 d . . . . .
N4 N 0.7802(6) 0.6236(3) 0.9010(3) 0.0368(14) Uani 1 1 d . . . . .
C1 C 0.6183(7) 0.3230(4) 0.9028(3) 0.0324(16) Uani 1 1 d . . . . .
C2 C 0.7545(8) 0.3027(4) 0.9138(3) 0.0367(18) Uani 1 1 d . . . . .
C3 C 0.8217(9) 0.3158(5) 0.9589(3) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.9133 0.3049 0.9653 0.057 Uiso 1 1 calc R . . . .
C4 C 0.7549(10) 0.3450(5) 0.9948(3) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.8000 0.3514 1.0258 0.059 Uiso 1 1 calc R . . . .
C5 C 0.6210(9) 0.3646(5) 0.9847(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.5767 0.3849 1.0090 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5518(8) 0.3547(4) 0.9391(3) 0.0387(17) Uani 1 1 d . . . . .
C7 C 0.8325(8) 0.2711(5) 0.8744(3) 0.0433(19) Uani 1 1 d . . . . .
H7 H 0.7651 0.2539 0.8484 0.052 Uiso 1 1 calc R . . . .
C8 C 0.9162(9) 0.3282(5) 0.8522(4) 0.053(2) Uani 1 1 d . . . . .
H8A H 0.9863 0.3448 0.8763 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.8584 0.3670 0.8410 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.9563 0.3083 0.8254 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.9220(10) 0.2080(5) 0.8915(4) 0.059(3) Uani 1 1 d . . . . .
H9A H 0.9586 0.1873 0.8643 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.8690 0.1733 0.9061 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.9947 0.2238 0.9149 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.4037(9) 0.3774(5) 0.9299(3) 0.0439(19) Uani 1 1 d . . . . .
H10 H 0.3713 0.3688 0.8956 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3142(10) 0.3353(6) 0.9612(4) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.3445 0.3433 0.9949 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.3203 0.2856 0.9541 0.086 Uiso 1 1 calc GR . . . .
H11C H 0.2218 0.3506 0.9542 0.086 Uiso 1 1 calc GR . . . .
C12 C 0.3875(10) 0.4574(6) 0.9405(4) 0.059(3) Uani 1 1 d . . . . .
H12A H 0.2957 0.4716 0.9306 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.4476 0.4843 0.9229 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.4093 0.4658 0.9747 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.2707(8) 0.2440(5) 0.8417(4) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.2435 0.2544 0.8731 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.2257 0.2018 0.8290 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.2465 0.2830 0.8201 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.5116(10) 0.1700(5) 0.9001(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.6051 0.1571 0.9001 0.080 Uiso 1 1 calc GR . . . .
H14B H 0.4566 0.1280 0.8972 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.5000 0.1940 0.9298 0.080 Uiso 1 1 calc GR . . . .
C15 C 0.4937(8) 0.1806(4) 0.7923(3) 0.0411(18) Uani 1 1 d . . . . .
H15A H 0.5911 0.1761 0.7929 0.049 Uiso 1 1 calc R . . . .
H15B H 0.4574 0.1331 0.7944 0.049 Uiso 1 1 calc R . . . .
C16 C 0.4378(8) 0.2115(4) 0.7431(3) 0.0423(19) Uani 1 1 d . . . . .
H16A H 0.3452 0.2263 0.7452 0.051 Uiso 1 1 calc R . . . .
H16B H 0.4342 0.1735 0.7194 0.051 Uiso 1 1 calc R . . . .
C17 C 0.4533(12) 0.2976(6) 0.6543(3) 0.062(3) Uani 1 1 d . . . . .
H17A H 0.3590 0.3091 0.6533 0.093 Uiso 1 1 calc GR . . . .
H17B H 0.4629 0.2539 0.6374 0.093 Uiso 1 1 calc GR . . . .
H17C H 0.4990 0.3349 0.6391 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.7112(8) 0.2596(5) 0.7217(4) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.7581 0.2909 0.7021 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.7153 0.2120 0.7096 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.7529 0.2613 0.7547 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.4574(8) 0.4274(4) 0.7238(3) 0.0346(16) Uani 1 1 d . . . . .
C20 C 0.5403(9) 0.4701(4) 0.6975(3) 0.0423(19) Uani 1 1 d . . . . .
C21 C 0.4807(10) 0.5282(5) 0.6715(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.5345 0.5567 0.6542 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3483(11) 0.5441(5) 0.6705(4) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.3115 0.5824 0.6524 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2683(9) 0.5033(5) 0.6966(3) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.1773 0.5150 0.6962 0.060 Uiso 1 1 calc R . . . .
C24 C 0.3193(8) 0.4448(4) 0.7236(3) 0.0388(17) Uani 1 1 d . . . . .
C25 C 0.6917(10) 0.4585(5) 0.6980(4) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.7152 0.4145 0.7158 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7344(12) 0.4502(8) 0.6471(4) 0.079(4) Uani 1 1 d . . . . .
H26A H 0.7122 0.4927 0.6288 0.118 Uiso 1 1 calc GR . . . .
H26B H 0.6874 0.4106 0.6311 0.118 Uiso 1 1 calc GR . . . .
H26C H 0.8302 0.4421 0.6495 0.118 Uiso 1 1 calc GR . . . .
C27 C 0.7706(12) 0.5187(6) 0.7251(5) 0.069(3) Uani 1 1 d . . . . .
H27A H 0.8659 0.5096 0.7265 0.103 Uiso 1 1 calc GR . . . .
H27B H 0.7460 0.5218 0.7574 0.103 Uiso 1 1 calc GR . . . .
H27C H 0.7494 0.5627 0.7084 0.103 Uiso 1 1 calc GR . . . .
C28 C 0.2278(8) 0.4029(5) 0.7531(4) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.2812 0.3635 0.7684 0.054 Uiso 1 1 calc R . . . .
C29 C 0.1794(10) 0.4469(6) 0.7932(4) 0.063(3) Uani 1 1 d . . . . .
H29A H 0.2558 0.4620 0.8151 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.1201 0.4189 0.8104 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.1314 0.4877 0.7794 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.1087(11) 0.3710(6) 0.7209(4) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.0515 0.4083 0.7067 0.100 Uiso 1 1 calc GR . . . .
H30B H 0.0578 0.3410 0.7400 0.100 Uiso 1 1 calc GR . . . .
H30C H 0.1417 0.3434 0.6957 0.100 Uiso 1 1 calc GR . . . .
C31 C 0.6688(8) 0.6029(4) 0.8707(3) 0.0337(16) Uani 1 1 d . . . . .
C32 C 0.4567(8) 0.6678(4) 0.8376(3) 0.0381(18) Uani 1 1 d . . . . .
H32 H 0.4318 0.7182 0.8367 0.046 Uiso 1 1 calc R . . . .
C33 C 0.3507(8) 0.6294(6) 0.8627(4) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.3724 0.5798 0.8651 0.082 Uiso 1 1 calc GR . . . .
H33B H 0.2633 0.6354 0.8444 0.082 Uiso 1 1 calc GR . . . .
H33C H 0.3491 0.6486 0.8947 0.082 Uiso 1 1 calc GR . . . .
C34 C 0.4597(9) 0.6450(5) 0.7862(3) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.4601 0.5941 0.7846 0.070 Uiso 1 1 calc GR . . . .
H34B H 0.5398 0.6632 0.7744 0.070 Uiso 1 1 calc GR . . . .
H34C H 0.3810 0.6629 0.7666 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.6537(8) 0.7183(4) 0.8944(3) 0.0366(17) Uani 1 1 d . . . . .
C36 C 0.5889(10) 0.7887(5) 0.8989(4) 0.054(2) Uani 1 1 d . . . . .
H36A H 0.5029 0.7825 0.9108 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.5759 0.8114 0.8677 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.6462 0.8177 0.9212 0.080 Uiso 1 1 calc GR . . . .
C37 C 0.7725(8) 0.6938(4) 0.9156(3) 0.0339(17) Uani 1 1 d . . . . .
C38 C 0.8792(9) 0.7289(5) 0.9492(3) 0.0437(19) Uani 1 1 d . . . . .
H38A H 0.9642 0.7261 0.9361 0.066 Uiso 1 1 calc GR . . . .
H38B H 0.8869 0.7056 0.9802 0.066 Uiso 1 1 calc GR . . . .
H38C H 0.8557 0.7778 0.9531 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.8961(8) 0.5755(5) 0.9154(4) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.9630 0.6030 0.9364 0.060 Uiso 1 1 calc R . . . .
C40 C 0.9636(10) 0.5533(6) 0.8719(5) 0.066(3) Uani 1 1 d . . . . .
H40A H 0.9056 0.5211 0.8524 0.099 Uiso 1 1 calc GR . . . .
H40B H 1.0479 0.5302 0.8826 0.099 Uiso 1 1 calc GR . . . .
H40C H 0.9804 0.5944 0.8531 0.099 Uiso 1 1 calc GR . . . .
C41 C 0.8569(10) 0.5134(5) 0.9450(4) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.8133 0.5304 0.9718 0.080 Uiso 1 1 calc GR . . . .
H41B H 0.9366 0.4871 0.9569 0.080 Uiso 1 1 calc GR . . . .
H41C H 0.7959 0.4831 0.9250 0.080 Uiso 1 1 calc GR . . . .
C42 C 0.2162(15) 0.3566(6) 0.5438(5) 0.076(3) Uani 1 1 d . . . . .
H42A H 0.1367 0.3501 0.5204 0.091 Uiso 1 1 calc R . . . .
H42B H 0.2341 0.3123 0.5612 0.091 Uiso 1 1 calc R . . . .
C43 C 0.1897(12) 0.4142(5) 0.5790(4) 0.061(3) Uani 1 1 d . . . . .
H43A H 0.2662 0.4175 0.6040 0.073 Uiso 1 1 calc R . . . .
H43B H 0.1104 0.4019 0.5945 0.073 Uiso 1 1 calc R . . . .
C44 C 0.1672(12) 0.4858(6) 0.5542(5) 0.068(3) Uani 1 1 d . . . . .
H44A H 0.1566 0.5218 0.5785 0.082 Uiso 1 1 calc R . . . .
H44B H 0.0843 0.4843 0.5320 0.082 Uiso 1 1 calc R . . . .
C45 C 0.2854(11) 0.5060(5) 0.5262(4) 0.062(3) Uani 1 1 d . . . . .
H45 H 0.3656 0.5115 0.5501 0.074 Uiso 1 1 calc R . . . .
C46 C 0.3155(15) 0.4480(7) 0.4922(4) 0.076(3) Uani 1 1 d . . . . .
H46A H 0.3959 0.4606 0.4773 0.091 Uiso 1 1 calc R . . . .
H46B H 0.2408 0.4441 0.4665 0.091 Uiso 1 1 calc R . . . .
C47 C 0.3380(15) 0.3763(7) 0.5173(5) 0.081(4) Uani 1 1 d . . . . .
H47A H 0.4192 0.3782 0.5404 0.098 Uiso 1 1 calc R . . . .
H47B H 0.3511 0.3401 0.4935 0.098 Uiso 1 1 calc R . . . .
C48 C 0.2620(17) 0.5761(7) 0.5004(6) 0.104(5) Uani 1 1 d . . . . .
H48A H 0.1781 0.5744 0.4794 0.156 Uiso 1 1 calc GR . . . .
H48B H 0.3350 0.5853 0.4815 0.156 Uiso 1 1 calc GR . . . .
H48C H 0.2580 0.6133 0.5239 0.156 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 Al1 2.369(2) . ?
Au1 C31 2.094(7) . ?
Si1 N1 1.750(6) . ?
Si1 C13 1.885(8) . ?
Si1 C14 1.869(9) . ?
Si1 C15 1.864(9) . ?
Si2 N2 1.744(6) . ?
Si2 C16 1.870(9) . ?
Si2 C17 1.875(9) . ?
Si2 C18 1.876(8) . ?
Al1 N1 1.827(6) . ?
Al1 N2 1.828(6) . ?
N1 C1 1.434(10) . ?
N2 C19 1.429(9) . ?
N3 C31 1.355(10) . ?
N3 C32 1.491(9) . ?
N3 C35 1.398(9) . ?
N4 C31 1.366(9) . ?
N4 C37 1.389(10) . ?
N4 C39 1.483(10) . ?
C1 C2 1.405(11) . ?
C1 C6 1.403(11) . ?
C2 C3 1.371(12) . ?
C2 C7 1.533(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(12) . ?
C6 C10 1.526(11) . ?
C7 H7 0.9800 . ?
C7 C8 1.532(12) . ?
C7 C9 1.527(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.537(13) . ?
C10 C12 1.547(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.526(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.415(12) . ?
C19 C24 1.411(11) . ?
C20 C21 1.403(13) . ?
C20 C25 1.520(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.347(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(12) . ?
C24 C28 1.515(12) . ?
C25 H25 0.9800 . ?
C25 C26 1.529(14) . ?
C25 C27 1.526(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.511(13) . ?
C28 C30 1.520(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.516(12) . ?
C32 C34 1.492(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.486(11) . ?
C35 C37 1.339(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.483(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.507(15) . ?
C39 C41 1.506(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.504(15) . ?
C42 C47 1.535(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.519(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.531(16) . ?
C45 H45 0.9800 . ?
C45 C46 1.498(16) . ?
C45 C48 1.508(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.527(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
C31 Au1 Al1 178.3(2) . . ?
N1 Si1 C13 112.3(3) . . ?
N1 Si1 C14 109.8(4) . . ?
N1 Si1 C15 113.1(3) . . ?
C14 Si1 C13 109.4(4) . . ?
C15 Si1 C13 105.9(4) . . ?
C15 Si1 C14 106.1(4) . . ?
N2 Si2 C16 113.5(3) . . ?
N2 Si2 C17 109.9(4) . . ?
N2 Si2 C18 112.1(4) . . ?
C16 Si2 C17 105.0(5) . . ?
C16 Si2 C18 106.0(4) . . ?
C17 Si2 C18 110.1(5) . . ?
N1 Al1 Au1 122.8(2) . . ?
N1 Al1 N2 115.0(3) . . ?
N2 Al1 Au1 122.2(2) . . ?
Si1 N1 Al1 131.2(4) . . ?
C1 N1 Si1 115.9(5) . . ?
C1 N1 Al1 112.5(5) . . ?
Si2 N2 Al1 129.0(4) . . ?
C19 N2 Si2 118.6(5) . . ?
C19 N2 Al1 112.4(5) . . ?
C31 N3 C32 124.2(6) . . ?
C31 N3 C35 112.0(6) . . ?
C35 N3 C32 123.8(6) . . ?
C31 N4 C37 112.5(6) . . ?
C31 N4 C39 122.6(7) . . ?
C37 N4 C39 124.9(7) . . ?
C2 C1 N1 119.9(7) . . ?
C6 C1 N1 121.1(7) . . ?
C6 C1 C2 119.0(7) . . ?
C1 C2 C7 120.5(7) . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C7 119.2(7) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(8) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C10 121.8(7) . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 C10 118.9(8) . . ?
C2 C7 H7 107.1 . . ?
C8 C7 C2 111.0(7) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 C2 113.9(8) . . ?
C9 C7 H7 107.1 . . ?
C9 C7 C8 110.3(7) . . ?
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 . . ?
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 . . ?
C6 C10 H10 108.5 . . ?
C6 C10 C11 111.8(8) . . ?
C6 C10 C12 111.1(8) . . ?
C11 C10 H10 108.5 . . ?
C11 C10 C12 108.4(8) . . ?
C12 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.9 . . ?
Si1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 Si1 117.6(6) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
Si2 C16 H16A 107.8 . . ?
Si2 C16 H16B 107.8 . . ?
C15 C16 Si2 118.1(6) . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.7(7) . . ?
C24 C19 N2 119.9(7) . . ?
C24 C19 C20 119.4(7) . . ?
C19 C20 C25 123.4(8) . . ?
C21 C20 C19 118.2(8) . . ?
C21 C20 C25 118.3(8) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.4(9) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(8) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C28 121.5(7) . . ?
C23 C24 C19 118.5(8) . . ?
C23 C24 C28 119.9(8) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.9(9) . . ?
C20 C25 C27 110.4(8) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.4(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C30 111.4(8) . . ?
C29 C28 C24 112.1(8) . . ?
C29 C28 H28 107.4 . . ?
C29 C28 C30 110.9(8) . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Au1 128.1(5) . . ?
N3 C31 N4 102.7(6) . . ?
N4 C31 Au1 128.8(6) . . ?
N3 C32 H32 106.8 . . ?
N3 C32 C33 110.3(7) . . ?
N3 C32 C34 112.5(7) . . ?
C33 C32 H32 106.8 . . ?
C34 C32 H32 106.8 . . ?
C34 C32 C33 113.3(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.5(7) . . ?
C37 C35 N3 106.7(7) . . ?
C37 C35 C36 129.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 123.3(7) . . ?
C35 C37 N4 106.1(7) . . ?
C35 C37 C38 130.7(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 106.7 . . ?
N4 C39 C40 111.1(8) . . ?
N4 C39 C41 112.2(8) . . ?
C40 C39 H39 106.7 . . ?
C41 C39 H39 106.7 . . ?
C41 C39 C40 112.9(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C43 C42 C47 110.2(10) . . ?
C47 C42 H42A 109.6 . . ?
C47 C42 H42B 109.6 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 112.1(10) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.7(9) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45 107.2 . . ?
C46 C45 C44 111.2(10) . . ?
C46 C45 H45 107.2 . . ?
C46 C45 C48 111.8(11) . . ?
C48 C45 C44 112.0(10) . . ?
C48 C45 H45 107.2 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C45 C46 C47 112.7(10) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C46 C47 C42 110.6(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
Au1 Al1 N1 Si1 156.4(3) . . . . ?
Au1 Al1 N1 C1 -16.4(6) . . . . ?
Au1 Al1 N2 Si2 151.9(3) . . . . ?
Au1 Al1 N2 C19 -27.1(6) . . . . ?
Si1 N1 C1 C2 92.8(7) . . . . ?
Si1 N1 C1 C6 -86.4(8) . . . . ?
Si1 C15 C16 Si2 77.8(7) . . . . ?
Si2 N2 C19 C20 -81.4(8) . . . . ?
Si2 N2 C19 C24 98.4(8) . . . . ?
Al1 N1 C1 C2 -93.2(7) . . . . ?
Al1 N1 C1 C6 87.6(7) . . . . ?
Al1 N2 C19 C20 97.7(8) . . . . ?
Al1 N2 C19 C24 -82.4(8) . . . . ?
N1 Si1 C15 C16 -70.3(7) . . . . ?
N1 Al1 N2 Si2 -29.1(6) . . . . ?
N1 Al1 N2 C19 151.9(5) . . . . ?
N1 C1 C2 C3 178.9(7) . . . . ?
N1 C1 C2 C7 3.7(11) . . . . ?
N1 C1 C6 C5 178.5(7) . . . . ?
N1 C1 C6 C10 -0.2(12) . . . . ?
N2 Si2 C16 C15 -71.3(7) . . . . ?
N2 Al1 N1 Si1 -22.6(6) . . . . ?
N2 Al1 N1 C1 164.6(5) . . . . ?
N2 C19 C20 C21 179.0(8) . . . . ?
N2 C19 C20 C25 -4.0(13) . . . . ?
N2 C19 C24 C23 -178.8(7) . . . . ?
N2 C19 C24 C28 3.1(11) . . . . ?
N3 C35 C37 N4 -0.4(9) . . . . ?
N3 C35 C37 C38 -179.1(8) . . . . ?
C1 C2 C3 C4 3.9(13) . . . . ?
C1 C2 C7 C8 96.9(9) . . . . ?
C1 C2 C7 C9 -137.9(8) . . . . ?
C1 C6 C10 C11 115.8(9) . . . . ?
C1 C6 C10 C12 -123.0(9) . . . . ?
C2 C1 C6 C5 -0.7(12) . . . . ?
C2 C1 C6 C10 -179.5(7) . . . . ?
C2 C3 C4 C5 -3.4(15) . . . . ?
C3 C2 C7 C8 -78.4(10) . . . . ?
C3 C2 C7 C9 46.9(11) . . . . ?
C3 C4 C5 C6 0.8(15) . . . . ?
C4 C5 C6 C1 1.2(13) . . . . ?
C4 C5 C6 C10 180.0(9) . . . . ?
C5 C6 C10 C11 -63.0(11) . . . . ?
C5 C6 C10 C12 58.3(11) . . . . ?
C6 C1 C2 C3 -1.8(12) . . . . ?
C6 C1 C2 C7 -177.1(7) . . . . ?
C7 C2 C3 C4 179.2(8) . . . . ?
C13 Si1 N1 Al1 -64.8(6) . . . . ?
C13 Si1 N1 C1 107.9(6) . . . . ?
C13 Si1 C15 C16 53.1(7) . . . . ?
C14 Si1 N1 Al1 173.2(5) . . . . ?
C14 Si1 N1 C1 -14.1(7) . . . . ?
C14 Si1 C15 C16 169.3(6) . . . . ?
C15 Si1 N1 Al1 55.0(6) . . . . ?
C15 Si1 N1 C1 -132.4(5) . . . . ?
C16 Si2 N2 Al1 58.3(6) . . . . ?
C16 Si2 N2 C19 -122.7(6) . . . . ?
C17 Si2 N2 Al1 175.5(5) . . . . ?
C17 Si2 N2 C19 -5.5(7) . . . . ?
C17 Si2 C16 C15 168.6(7) . . . . ?
C18 Si2 N2 Al1 -61.7(6) . . . . ?
C18 Si2 N2 C19 117.3(6) . . . . ?
C18 Si2 C16 C15 52.1(7) . . . . ?
C19 C20 C21 C22 -0.3(14) . . . . ?
C19 C20 C25 C26 125.4(11) . . . . ?
C19 C20 C25 C27 -110.5(10) . . . . ?
C19 C24 C28 C29 114.0(9) . . . . ?
C19 C24 C28 C30 -121.1(9) . . . . ?
C20 C19 C24 C23 1.0(12) . . . . ?
C20 C19 C24 C28 -177.0(8) . . . . ?
C20 C21 C22 C23 1.3(15) . . . . ?
C21 C20 C25 C26 -57.7(12) . . . . ?
C21 C20 C25 C27 66.4(12) . . . . ?
C21 C22 C23 C24 -1.0(15) . . . . ?
C22 C23 C24 C19 -0.1(13) . . . . ?
C22 C23 C24 C28 177.9(8) . . . . ?
C23 C24 C28 C29 -64.0(11) . . . . ?
C23 C24 C28 C30 60.9(11) . . . . ?
C24 C19 C20 C21 -0.8(12) . . . . ?
C24 C19 C20 C25 176.1(8) . . . . ?
C25 C20 C21 C22 -177.4(9) . . . . ?
C31 N3 C32 C33 74.2(10) . . . . ?
C31 N3 C32 C34 -53.4(11) . . . . ?
C31 N3 C35 C36 -176.8(8) . . . . ?
C31 N3 C35 C37 0.5(10) . . . . ?
C31 N4 C37 C35 0.2(9) . . . . ?
C31 N4 C37 C38 179.0(7) . . . . ?
C31 N4 C39 C40 62.7(11) . . . . ?
C31 N4 C39 C41 -64.7(11) . . . . ?
C32 N3 C31 Au1 -6.1(12) . . . . ?
C32 N3 C31 N4 -179.6(7) . . . . ?
C32 N3 C35 C36 2.5(13) . . . . ?
C32 N3 C35 C37 179.7(7) . . . . ?
C35 N3 C31 Au1 173.1(6) . . . . ?
C35 N3 C31 N4 -0.3(9) . . . . ?
C35 N3 C32 C33 -104.9(9) . . . . ?
C35 N3 C32 C34 127.5(8) . . . . ?
C36 C35 C37 N4 176.6(9) . . . . ?
C36 C35 C37 C38 -2.1(16) . . . . ?
C37 N4 C31 Au1 -173.3(6) . . . . ?
C37 N4 C31 N3 0.1(9) . . . . ?
C37 N4 C39 C40 -116.2(9) . . . . ?
C37 N4 C39 C41 116.4(9) . . . . ?
C39 N4 C31 Au1 7.7(12) . . . . ?
C39 N4 C31 N3 -178.9(8) . . . . ?
C39 N4 C37 C35 179.2(8) . . . . ?
C39 N4 C37 C38 -2.0(13) . . . . ?
C42 C43 C44 C45 -55.1(14) . . . . ?
C43 C42 C47 C46 -56.0(15) . . . . ?
C43 C44 C45 C46 52.6(13) . . . . ?
C43 C44 C45 C48 178.5(11) . . . . ?
C44 C45 C46 C47 -53.4(15) . . . . ?
C45 C46 C47 C42 55.4(16) . . . . ?
C47 C42 C43 C44 56.7(14) . . . . ?
C48 C45 C46 C47 -179.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8701(16) 62803 11700 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1299(16) 0 11700 nmt -0.9945 -0.0776 -0.0255 0.1063 -0.0794 0.6784 -0.0749
1.4692 0.0768

_twin_special_details            
;
Component 2 rotated by 176.6181° 
 around [-0.03 0.53 0.85] (reciprocal) or [0.02 0.81 0.59] (direct)
;
#===end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh11-cpd24
_database_code_depnum_ccdc_archive 'CCDC 2133124'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H91 Al Cu N4 P Si2'
_chemical_formula_sum            'C49 H91 Al Cu N4 P Si2'
_chemical_formula_weight         913.92
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.4042(2)
_cell_length_b                   12.84890(10)
_cell_length_c                   21.4769(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.3000(10)
_cell_angle_gamma                90
_cell_volume                     5404.31(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34370
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7900
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.253
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9875
_reflns_number_total             10645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+1.8526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;
65:35 disorder was evident for all phosphine carbons.
This was readily modelled with the inclusion of distance 
and ADP restraints with rspect to fractional occupancy atoms,
to assist convergence.
;
_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
 P1-C35 \\sim P1-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.02
 C35-C38 \\sim C35A-C38A
 with sigma of 0.02
 P1-C36 \\sim P1-C36A
 with sigma of 0.04
 P1-C37 \\sim P1-C37A
 with sigma of 0.04
 P1-C38 \\sim P1-C38A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 P1-C31 \\sim P1-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 P1-C32 \\sim P1-C32A
 with sigma of 0.04
 P1-C33 \\sim P1-C33A
 with sigma of 0.04
 P1-C34 \\sim P1-C34A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 P1-C39 \\sim P1-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.02
 C39-C42 \\sim C39A-C42A
 with sigma of 0.02
 P1-C40 \\sim P1-C40A
 with sigma of 0.04
 P1-C41 \\sim P1-C41A
 with sigma of 0.04
 P1-C42 \\sim P1-C42A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C32 \\sim C33 \\sim C34 \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C39 \\sim C39A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
C35 \\sim C35A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
C31 \\sim C31A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
4. Others
 Fixed Sof: C31(0.65) C32(0.65) H32A(0.65) H32B(0.65) H32C(0.65) C33(0.65)
 H33A(0.65) H33B(0.65) H33C(0.65) C34(0.65) H34A(0.65) H34B(0.65) H34C(0.65)
 C35(0.65) C36(0.65) H36A(0.65) H36B(0.65) H36C(0.65) C37(0.65) H37A(0.65)
 H37B(0.65) H37C(0.65) C38(0.65) H38A(0.65) H38B(0.65) H38C(0.65) C39(0.65)
 C40(0.65) H40A(0.65) H40B(0.65) H40C(0.65) C41(0.65) H41A(0.65) H41B(0.65)
 H41C(0.65) C42(0.65) H42A(0.65) H42B(0.65) H42C(0.65) C31A(0.35) C32A(0.35)
 H32D(0.35) H32E(0.35) H32F(0.35) C33A(0.35) H33D(0.35) H33E(0.35) H33F(0.35)
 C34A(0.35) H34D(0.35) H34E(0.35) H34F(0.35) C35A(0.35) C36A(0.35) H36D(0.35)
 H36E(0.35) H36F(0.35) C37A(0.35) H37D(0.35) H37E(0.35) H37F(0.35) C38A(0.35)
 H38D(0.35) H38E(0.35) H38F(0.35) C39A(0.35) C40A(0.35) H40D(0.35) H40E(0.35)
 H40F(0.35) C41A(0.35) H41D(0.35) H41E(0.35) H41F(0.35) C42A(0.35) H42D(0.35)
 H42E(0.35) H42F(0.35)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C44(H44), C47(H47)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F), C37A(H37D,
 H37E,H37F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55659(2) 0.56655(2) 0.82045(2) 0.02329(7) Uani 1 1 d . . . . .
P1 P 0.61933(2) 0.68049(3) 0.88879(2) 0.02480(9) Uani 1 1 d D . . . .
Si1 Si 0.39697(2) 0.10452(3) 0.67068(2) 0.03009(11) Uani 1 1 d . . . . .
Si2 Si 0.34708(2) 0.31607(3) 0.54433(2) 0.02648(10) Uani 1 1 d . . . . .
Al1 Al 0.44164(2) 0.34021(3) 0.68723(2) 0.01910(10) Uani 1 1 d . . . . .
N1 N 0.46122(6) 0.19816(9) 0.69054(6) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.36553(6) 0.37626(9) 0.61967(6) 0.0216(2) Uani 1 1 d . . . . .
N3 N 0.44526(6) 0.42045(9) 0.76294(6) 0.0235(2) Uani 1 1 d . . . . .
N4 N 0.52246(6) 0.42333(9) 0.71003(6) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.53000(8) 0.16276(11) 0.72122(8) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.55807(9) 0.16980(12) 0.78968(9) 0.0324(3) Uani 1 1 d . . . . .
C3 C 0.62589(10) 0.14069(14) 0.81805(10) 0.0426(4) Uani 1 1 d . . . . .
H3 H 0.6440 0.1466 0.8627 0.051 Uiso 1 1 calc R . . . .
C4 C 0.66657(10) 0.10351(15) 0.78174(11) 0.0442(5) Uani 1 1 d . . . . .
H4 H 0.7121 0.0872 0.8013 0.053 Uiso 1 1 calc R . . . .
C5 C 0.63877(9) 0.09080(13) 0.71599(10) 0.0382(4) Uani 1 1 d . . . . .
H5 H 0.6657 0.0632 0.6916 0.046 Uiso 1 1 calc R . . . .
C6 C 0.57107(8) 0.11827(11) 0.68474(8) 0.0287(3) Uani 1 1 d . . . . .
C7 C 0.51620(11) 0.20349(14) 0.83419(9) 0.0385(4) Uani 1 1 d . . . . .
H7 H 0.4746 0.2367 0.8074 0.046 Uiso 1 1 calc R . . . .
C8 C 0.55331(13) 0.28265(17) 0.88551(9) 0.0523(5) Uani 1 1 d . . . . .
H8A H 0.5233 0.3051 0.9102 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.5667 0.3416 0.8645 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.5931 0.2508 0.9140 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.49480(15) 0.10897(18) 0.86734(12) 0.0603(6) Uani 1 1 d . . . . .
H9A H 0.5347 0.0757 0.8946 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.4704 0.0607 0.8350 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.4659 0.1313 0.8932 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.54578(9) 0.09570(13) 0.61256(9) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.4980 0.1177 0.5972 0.040 Uiso 1 1 calc R . . . .
C11 C 0.58584(11) 0.15375(17) 0.57327(11) 0.0468(5) Uani 1 1 d . . . . .
H11A H 0.6318 0.1279 0.5842 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.5864 0.2267 0.5830 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.5645 0.1432 0.5278 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.54907(16) -0.02111(16) 0.59830(12) 0.0597(6) Uani 1 1 d . . . . .
H12A H 0.5309 -0.0330 0.5526 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.5227 -0.0592 0.6213 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.5957 -0.0441 0.6121 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.33034(10) 0.13222(16) 0.71324(11) 0.0458(4) Uani 1 1 d . . . . .
H13A H 0.3480 0.1156 0.7585 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.2906 0.0907 0.6945 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.3183 0.2046 0.7086 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.43057(11) -0.02876(14) 0.69813(13) 0.0505(5) Uani 1 1 d . . . . .
H14A H 0.4516 -0.0579 0.6673 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.3936 -0.0726 0.7014 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.4637 -0.0239 0.7398 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.35462(9) 0.09334(13) 0.58088(10) 0.0375(4) Uani 1 1 d . . . . .
H15A H 0.3904 0.0820 0.5600 0.045 Uiso 1 1 calc R . . . .
H15B H 0.3269 0.0308 0.5741 0.045 Uiso 1 1 calc R . . . .
C16 C 0.30919(9) 0.18249(14) 0.54411(9) 0.0376(4) Uani 1 1 d . . . . .
H16A H 0.2705 0.1889 0.5617 0.045 Uiso 1 1 calc R . . . .
H16B H 0.2914 0.1610 0.4992 0.045 Uiso 1 1 calc R . . . .
C17 C 0.28478(10) 0.39322(17) 0.47957(9) 0.0422(4) Uani 1 1 d . . . . .
H17A H 0.2594 0.4392 0.4994 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.2539 0.3466 0.4507 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.3092 0.4332 0.4556 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.42643(9) 0.30451(14) 0.51745(9) 0.0365(4) Uani 1 1 d . . . . .
H18A H 0.4398 0.3722 0.5065 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.4178 0.2600 0.4801 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.4624 0.2754 0.5519 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.32608(7) 0.46737(11) 0.62525(7) 0.0224(3) Uani 1 1 d . . . . .
C20 C 0.35221(8) 0.56876(11) 0.62119(7) 0.0249(3) Uani 1 1 d . . . . .
C21 C 0.31416(9) 0.65579(13) 0.62841(8) 0.0328(3) Uani 1 1 d . . . . .
H21 H 0.3324 0.7218 0.6270 0.039 Uiso 1 1 calc R . . . .
C22 C 0.25013(10) 0.64666(14) 0.63758(9) 0.0375(4) Uani 1 1 d . . . . .
H22 H 0.2257 0.7055 0.6429 0.045 Uiso 1 1 calc R . . . .
C23 C 0.22316(9) 0.54885(15) 0.63872(9) 0.0356(4) Uani 1 1 d . . . . .
H23 H 0.1794 0.5425 0.6434 0.043 Uiso 1 1 calc R . . . .
C24 C 0.25941(8) 0.45868(13) 0.63302(8) 0.0286(3) Uani 1 1 d . . . . .
C25 C 0.41925(8) 0.58787(12) 0.60554(8) 0.0275(3) Uani 1 1 d . . . . .
H25 H 0.4443 0.5219 0.6109 0.033 Uiso 1 1 calc R . . . .
C26 C 0.46458(10) 0.66804(13) 0.64985(10) 0.0407(4) Uani 1 1 d . . . . .
H26A H 0.4429 0.7350 0.6426 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.5079 0.6715 0.6405 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.4715 0.6480 0.6943 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.40584(10) 0.62169(17) 0.53488(10) 0.0442(4) Uani 1 1 d . . . . .
H27A H 0.3776 0.5709 0.5071 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.4484 0.6276 0.5244 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.3830 0.6878 0.5287 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.22396(9) 0.35550(15) 0.63488(10) 0.0398(4) Uani 1 1 d . . . . .
H28 H 0.2577 0.3000 0.6378 0.048 Uiso 1 1 calc R . . . .
C29 C 0.19557(11) 0.34537(18) 0.69350(13) 0.0526(5) Uani 1 1 d . . . . .
H29A H 0.1576 0.3919 0.6885 0.079 Uiso 1 1 calc GR . . . .
H29B H 0.2306 0.3627 0.7323 0.079 Uiso 1 1 calc GR . . . .
H29C H 0.1807 0.2751 0.6964 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.16545(11) 0.3372(2) 0.57317(14) 0.0620(6) Uani 1 1 d . . . . .
H30A H 0.1444 0.2713 0.5761 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.1831 0.3373 0.5362 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.1322 0.3917 0.5686 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.50478(7) 0.46334(11) 0.76080(7) 0.0227(3) Uani 1 1 d . . . . .
C44 C 0.41428(8) 0.45470(13) 0.81344(8) 0.0284(3) Uani 1 1 d . . . . .
H44 H 0.4512 0.4673 0.8532 0.034 Uiso 1 1 calc R . . . .
C45 C 0.37426(9) 0.55571(14) 0.79524(9) 0.0357(4) Uani 1 1 d . . . . .
H45A H 0.4033 0.6080 0.7852 0.054 Uiso 1 1 calc GR . . . .
H45B H 0.3583 0.5786 0.8310 0.054 Uiso 1 1 calc GR . . . .
H45C H 0.3359 0.5441 0.7581 0.054 Uiso 1 1 calc GR . . . .
C46 C 0.36851(11) 0.36925(16) 0.82774(11) 0.0456(5) Uani 1 1 d . . . . .
H46A H 0.3352 0.3496 0.7883 0.068 Uiso 1 1 calc GR . . . .
H46B H 0.3458 0.3946 0.8583 0.068 Uiso 1 1 calc GR . . . .
H46C H 0.3958 0.3098 0.8457 0.068 Uiso 1 1 calc GR . . . .
C47 C 0.58762(8) 0.45556(12) 0.69973(8) 0.0266(3) Uani 1 1 d . . . . .
H47 H 0.5962 0.5275 0.7149 0.032 Uiso 1 1 calc R . . . .
C48 C 0.64690(9) 0.38984(14) 0.73882(10) 0.0387(4) Uani 1 1 d . . . . .
H48A H 0.6470 0.3895 0.7836 0.058 Uiso 1 1 calc GR . . . .
H48B H 0.6891 0.4186 0.7352 0.058 Uiso 1 1 calc GR . . . .
H48C H 0.6420 0.3199 0.7224 0.058 Uiso 1 1 calc GR . . . .
C49 C 0.58442(10) 0.45421(18) 0.62825(10) 0.0447(4) Uani 1 1 d . . . . .
H49A H 0.5712 0.3861 0.6108 0.067 Uiso 1 1 calc GR . . . .
H49B H 0.6285 0.4712 0.6233 0.067 Uiso 1 1 calc GR . . . .
H49C H 0.5515 0.5044 0.6055 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.6896(3) 0.6052(5) 0.9489(3) 0.0305(13) Uani 0.65 1 d D U P A 1
C32 C 0.7166(2) 0.5198(3) 0.9118(2) 0.0411(9) Uani 0.65 1 d D U P A 1
H32A H 0.6803 0.4724 0.8923 0.062 Uiso 0.65 1 calc GR . P A 1
H32B H 0.7531 0.4827 0.9414 0.062 Uiso 0.65 1 calc GR . P A 1
H32C H 0.7331 0.5514 0.8786 0.062 Uiso 0.65 1 calc GR . P A 1
C33 C 0.74991(16) 0.6726(2) 0.98825(16) 0.0398(6) Uani 0.65 1 d D U P A 1
H33A H 0.7731 0.7026 0.9594 0.060 Uiso 0.65 1 calc GR . P A 1
H33B H 0.7812 0.6298 1.0196 0.060 Uiso 0.65 1 calc GR . P A 1
H33C H 0.7329 0.7270 1.0101 0.060 Uiso 0.65 1 calc GR . P A 1
C34 C 0.6607(3) 0.5452(4) 0.9971(2) 0.0513(11) Uani 0.65 1 d D U P A 1
H34A H 0.6487 0.5933 1.0263 0.077 Uiso 0.65 1 calc GR . P A 1
H34B H 0.6945 0.4974 1.0213 0.077 Uiso 0.65 1 calc GR . P A 1
H34C H 0.6208 0.5073 0.9738 0.077 Uiso 0.65 1 calc GR . P A 1
C35 C 0.5639(3) 0.7486(6) 0.9341(3) 0.047(2) Uani 0.65 1 d D U P A 1
C36 C 0.6033(2) 0.8081(4) 0.9954(2) 0.0670(11) Uani 0.65 1 d D U P A 1
H36A H 0.6278 0.7595 1.0276 0.100 Uiso 0.65 1 calc GR . P A 1
H36B H 0.5718 0.8467 1.0122 0.100 Uiso 0.65 1 calc GR . P A 1
H36C H 0.6351 0.8551 0.9847 0.100 Uiso 0.65 1 calc GR . P A 1
C37 C 0.5192(3) 0.8280(4) 0.8858(3) 0.0630(14) Uani 0.65 1 d D U P A 1
H37A H 0.5479 0.8809 0.8759 0.095 Uiso 0.65 1 calc GR . P A 1
H37B H 0.4870 0.8595 0.9052 0.095 Uiso 0.65 1 calc GR . P A 1
H37C H 0.4952 0.7927 0.8467 0.095 Uiso 0.65 1 calc GR . P A 1
C38 C 0.5155(2) 0.6695(4) 0.9505(2) 0.0609(12) Uani 0.65 1 d D U P A 1
H38A H 0.4928 0.6311 0.9122 0.091 Uiso 0.65 1 calc GR . P A 1
H38B H 0.4823 0.7052 0.9666 0.091 Uiso 0.65 1 calc GR . P A 1
H38C H 0.5411 0.6224 0.9830 0.091 Uiso 0.65 1 calc GR . P A 1
C39 C 0.6595(4) 0.7769(6) 0.8436(4) 0.042(2) Uani 0.65 1 d D U P A 1
C40 C 0.6045(3) 0.8074(4) 0.7805(3) 0.0573(15) Uani 0.65 1 d D U P A 1
H40A H 0.5868 0.7458 0.7565 0.086 Uiso 0.65 1 calc GR . P A 1
H40B H 0.6246 0.8514 0.7547 0.086 Uiso 0.65 1 calc GR . P A 1
H40C H 0.5682 0.8441 0.7913 0.086 Uiso 0.65 1 calc GR . P A 1
C41 C 0.7153(2) 0.7224(3) 0.8205(2) 0.0510(10) Uani 0.65 1 d D U P A 1
H41A H 0.7533 0.7064 0.8572 0.077 Uiso 0.65 1 calc GR . P A 1
H41B H 0.7302 0.7676 0.7915 0.077 Uiso 0.65 1 calc GR . P A 1
H41C H 0.6974 0.6593 0.7982 0.077 Uiso 0.65 1 calc GR . P A 1
C42 C 0.6893(2) 0.8745(2) 0.8827(2) 0.0607(11) Uani 0.65 1 d D U P A 1
H42A H 0.6536 0.9114 0.8944 0.091 Uiso 0.65 1 calc GR . P A 1
H42B H 0.7091 0.9188 0.8568 0.091 Uiso 0.65 1 calc GR . P A 1
H42C H 0.7238 0.8544 0.9213 0.091 Uiso 0.65 1 calc GR . P A 1
C31A C 0.6814(7) 0.6059(10) 0.9564(6) 0.046(4) Uani 0.35 1 d D U P A 2
C32A C 0.7324(5) 0.5539(7) 0.9246(6) 0.056(2) Uani 0.35 1 d D U P A 2
H32D H 0.7077 0.5154 0.8870 0.084 Uiso 0.35 1 calc GR . P A 2
H32E H 0.7617 0.5074 0.9551 0.084 Uiso 0.35 1 calc GR . P A 2
H32F H 0.7596 0.6065 0.9119 0.084 Uiso 0.35 1 calc GR . P A 2
C33A C 0.7182(4) 0.6708(5) 1.0140(4) 0.0594(18) Uani 0.35 1 d D U P A 2
H33D H 0.7448 0.7232 1.0004 0.089 Uiso 0.35 1 calc GR . P A 2
H33E H 0.7477 0.6271 1.0461 0.089 Uiso 0.35 1 calc GR . P A 2
H33F H 0.6854 0.7036 1.0321 0.089 Uiso 0.35 1 calc GR . P A 2
C34A C 0.6422(5) 0.5195(7) 0.9775(4) 0.057(2) Uani 0.35 1 d D U P A 2
H34D H 0.6152 0.5480 1.0035 0.086 Uiso 0.35 1 calc GR . P A 2
H34E H 0.6737 0.4694 1.0025 0.086 Uiso 0.35 1 calc GR . P A 2
H34F H 0.6128 0.4862 0.9399 0.086 Uiso 0.35 1 calc GR . P A 2
C35A C 0.5633(7) 0.7690(9) 0.9231(6) 0.036(3) Uani 0.35 1 d D U P A 2
C36A C 0.5984(4) 0.8664(6) 0.9591(4) 0.0606(17) Uani 0.35 1 d D U P A 2
H36D H 0.6365 0.8458 0.9945 0.091 Uiso 0.35 1 calc GR . P A 2
H36E H 0.5664 0.9047 0.9755 0.091 Uiso 0.35 1 calc GR . P A 2
H36F H 0.6141 0.9095 0.9297 0.091 Uiso 0.35 1 calc GR . P A 2
C37A C 0.4993(4) 0.8010(8) 0.8683(5) 0.053(2) Uani 0.35 1 d D U P A 2
H37D H 0.5130 0.8426 0.8369 0.080 Uiso 0.35 1 calc GR . P A 2
H37E H 0.4691 0.8406 0.8863 0.080 Uiso 0.35 1 calc GR . P A 2
H37F H 0.4762 0.7398 0.8476 0.080 Uiso 0.35 1 calc GR . P A 2
C38A C 0.5333(5) 0.7052(8) 0.9696(5) 0.063(2) Uani 0.35 1 d D U P A 2
H38D H 0.5146 0.6413 0.9489 0.094 Uiso 0.35 1 calc GR . P A 2
H38E H 0.4979 0.7447 0.9802 0.094 Uiso 0.35 1 calc GR . P A 2
H38F H 0.5688 0.6901 1.0085 0.094 Uiso 0.35 1 calc GR . P A 2
C39A C 0.6655(7) 0.7653(10) 0.8420(7) 0.037(4) Uani 0.35 1 d D U P A 2
C40A C 0.6148(6) 0.8404(7) 0.7964(6) 0.055(2) Uani 0.35 1 d D U P A 2
H40D H 0.5755 0.8023 0.7722 0.083 Uiso 0.35 1 calc GR . P A 2
H40E H 0.6366 0.8724 0.7670 0.083 Uiso 0.35 1 calc GR . P A 2
H40F H 0.6010 0.8932 0.8217 0.083 Uiso 0.35 1 calc GR . P A 2
C41A C 0.6927(5) 0.6949(6) 0.7972(5) 0.0568(19) Uani 0.35 1 d D U P A 2
H41D H 0.7217 0.6423 0.8225 0.085 Uiso 0.35 1 calc GR . P A 2
H41E H 0.7183 0.7359 0.7749 0.085 Uiso 0.35 1 calc GR . P A 2
H41F H 0.6550 0.6624 0.7661 0.085 Uiso 0.35 1 calc GR . P A 2
C42A C 0.7264(4) 0.8298(6) 0.8839(4) 0.0648(18) Uani 0.35 1 d D U P A 2
H42D H 0.7113 0.8710 0.9146 0.097 Uiso 0.35 1 calc GR . P A 2
H42E H 0.7436 0.8747 0.8564 0.097 Uiso 0.35 1 calc GR . P A 2
H42F H 0.7620 0.7835 0.9068 0.097 Uiso 0.35 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2095(4) . ?
Cu1 C43 1.9383(15) . ?
P1 C31 1.903(6) . ?
P1 C35 1.900(6) . ?
P1 C39 1.896(7) . ?
P1 C31A 1.897(12) . ?
P1 C35A 1.902(12) . ?
P1 C39A 1.902(12) . ?
Si1 N1 1.7419(13) . ?
Si1 C13 1.873(2) . ?
Si1 C14 1.8771(19) . ?
Si1 C15 1.885(2) . ?
Si2 N2 1.7366(13) . ?
Si2 C16 1.8819(18) . ?
Si2 C17 1.8817(19) . ?
Si2 C18 1.8711(18) . ?
Al1 N1 1.8654(13) . ?
Al1 N2 1.8620(13) . ?
Al1 N3 1.9091(13) . ?
Al1 N4 1.9096(13) . ?
N1 C1 1.4462(19) . ?
N2 C19 1.4446(18) . ?
N3 C43 1.346(2) . ?
N3 C44 1.4679(19) . ?
N4 C43 1.343(2) . ?
N4 C47 1.4674(19) . ?
C1 C2 1.423(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.513(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(2) . ?
C6 C10 1.518(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.534(3) . ?
C7 C9 1.532(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.524(3) . ?
C10 C12 1.537(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.544(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.420(2) . ?
C19 C24 1.421(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.517(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(2) . ?
C24 C28 1.516(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.526(2) . ?
C25 C27 1.528(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.532(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.525(2) . ?
C44 C46 1.527(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.520(2) . ?
C47 C49 1.518(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C31 C32 1.545(8) . ?
C31 C33 1.547(6) . ?
C31 C34 1.534(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.540(7) . ?
C35 C37 1.555(8) . ?
C35 C38 1.525(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.547(8) . ?
C39 C41 1.533(9) . ?
C39 C42 1.536(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31A C32A 1.549(13) . ?
C31A C33A 1.505(13) . ?
C31A C34A 1.510(13) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A C36A 1.539(12) . ?
C35A C37A 1.548(13) . ?
C35A C38A 1.543(12) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A C40A 1.547(13) . ?
C39A C41A 1.533(13) . ?
C39A C42A 1.554(12) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?

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
C43 Cu1 P1 177.73(4) . . ?
C31 P1 Cu1 107.43(19) . . ?
C35 P1 Cu1 109.2(2) . . ?
C35 P1 C31 109.3(3) . . ?
C39 P1 Cu1 110.2(2) . . ?
C39 P1 C31 109.2(3) . . ?
C39 P1 C35 111.5(4) . . ?
C31A P1 Cu1 108.2(4) . . ?
C31A P1 C35A 110.5(6) . . ?
C31A P1 C39A 111.8(6) . . ?
C35A P1 Cu1 110.7(4) . . ?
C35A P1 C39A 107.7(6) . . ?
C39A P1 Cu1 108.0(4) . . ?
N1 Si1 C13 110.41(8) . . ?
N1 Si1 C14 111.70(8) . . ?
N1 Si1 C15 113.62(7) . . ?
C13 Si1 C14 105.74(10) . . ?
C13 Si1 C15 109.08(9) . . ?
C14 Si1 C15 105.90(10) . . ?
N2 Si2 C16 112.95(7) . . ?
N2 Si2 C17 112.26(7) . . ?
N2 Si2 C18 110.04(7) . . ?
C17 Si2 C16 106.67(9) . . ?
C18 Si2 C16 108.50(8) . . ?
C18 Si2 C17 106.10(9) . . ?
N1 Al1 N3 122.64(6) . . ?
N1 Al1 N4 112.16(6) . . ?
N2 Al1 N1 113.32(6) . . ?
N2 Al1 N3 110.72(6) . . ?
N2 Al1 N4 122.14(6) . . ?
N3 Al1 N4 69.84(6) . . ?
Si1 N1 Al1 121.87(7) . . ?
C1 N1 Si1 117.50(9) . . ?
C1 N1 Al1 119.68(10) . . ?
Si2 N2 Al1 122.05(7) . . ?
C19 N2 Si2 117.26(9) . . ?
C19 N2 Al1 119.95(9) . . ?
C43 N3 Al1 90.67(9) . . ?
C43 N3 C44 118.84(13) . . ?
C44 N3 Al1 150.39(11) . . ?
C43 N4 Al1 90.74(9) . . ?
C43 N4 C47 118.38(12) . . ?
C47 N4 Al1 150.81(10) . . ?
C2 C1 N1 120.56(15) . . ?
C6 C1 N1 121.56(14) . . ?
C6 C1 C2 117.87(14) . . ?
C1 C2 C7 122.42(15) . . ?
C3 C2 C1 119.71(17) . . ?
C3 C2 C7 117.82(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.84(18) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.88(17) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.93(18) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C10 123.84(14) . . ?
C5 C6 C1 119.53(16) . . ?
C5 C6 C10 116.61(16) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 113.04(18) . . ?
C2 C7 C9 110.60(16) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.83(17) . . ?
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 . . ?
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 . . ?
C6 C10 H10 108.1 . . ?
C6 C10 C11 112.98(16) . . ?
C6 C10 C12 111.63(15) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 107.90(17) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.3 . . ?
Si1 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
C16 C15 Si1 120.25(12) . . ?
C16 C15 H15A 107.3 . . ?
C16 C15 H15B 107.3 . . ?
Si2 C16 H16A 107.5 . . ?
Si2 C16 H16B 107.5 . . ?
C15 C16 Si2 119.22(12) . . ?
C15 C16 H16A 107.5 . . ?
C15 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.73(13) . . ?
C20 C19 C24 117.90(13) . . ?
C24 C19 N2 121.35(13) . . ?
C19 C20 C25 122.66(13) . . ?
C21 C20 C19 119.90(15) . . ?
C21 C20 C25 117.36(14) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.79(16) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.69(15) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.11(16) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C28 123.47(14) . . ?
C23 C24 C19 119.52(15) . . ?
C23 C24 C28 117.02(15) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 113.42(14) . . ?
C20 C25 C27 110.17(14) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 109.62(15) . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 112.91(16) . . ?
C24 C28 C30 111.88(18) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 108.37(17) . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C43 Cu1 125.97(11) . . ?
N4 C43 Cu1 125.28(11) . . ?
N4 C43 N3 108.75(13) . . ?
N3 C44 H44 107.9 . . ?
N3 C44 C45 112.12(13) . . ?
N3 C44 C46 110.34(13) . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 110.47(15) . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47 107.5 . . ?
N4 C47 C48 111.98(13) . . ?
N4 C47 C49 111.44(13) . . ?
C48 C47 H47 107.5 . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 110.72(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 C31 P1 108.7(4) . . ?
C32 C31 C33 109.5(5) . . ?
C33 C31 P1 114.7(4) . . ?
C34 C31 P1 110.8(4) . . ?
C34 C31 C32 104.6(5) . . ?
C34 C31 C33 108.1(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 115.1(4) . . ?
C36 C35 C37 108.2(5) . . ?
C37 C35 P1 106.4(5) . . ?
C38 C35 P1 109.2(4) . . ?
C38 C35 C36 110.5(5) . . ?
C38 C35 C37 107.2(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 107.6(5) . . ?
C41 C39 P1 109.6(5) . . ?
C41 C39 C40 104.7(6) . . ?
C41 C39 C42 109.5(5) . . ?
C42 C39 P1 114.5(5) . . ?
C42 C39 C40 110.5(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32A C31A P1 105.5(8) . . ?
C33A C31A P1 114.9(8) . . ?
C33A C31A C32A 111.1(10) . . ?
C33A C31A C34A 110.1(10) . . ?
C34A C31A P1 107.8(8) . . ?
C34A C31A C32A 107.1(10) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36A C35A P1 115.8(8) . . ?
C36A C35A C37A 109.9(8) . . ?
C36A C35A C38A 108.7(9) . . ?
C37A C35A P1 109.5(8) . . ?
C38A C35A P1 108.9(7) . . ?
C38A C35A C37A 103.4(10) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C40A C39A P1 110.5(9) . . ?
C40A C39A C42A 108.6(9) . . ?
C41A C39A P1 108.3(8) . . ?
C41A C39A C40A 105.5(10) . . ?
C41A C39A C42A 107.9(9) . . ?
C42A C39A P1 115.6(8) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

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 C35 C36 164.4(4) . . . . ?
Cu1 P1 C35 C37 -75.8(4) . . . . ?
Cu1 P1 C35 C38 39.6(5) . . . . ?
Cu1 P1 C39 C40 42.4(6) . . . . ?
Cu1 P1 C39 C41 -70.9(5) . . . . ?
Cu1 P1 C39 C42 165.6(4) . . . . ?
Cu1 P1 C31A C32A 69.1(8) . . . . ?
Cu1 P1 C31A C33A -168.2(8) . . . . ?
Cu1 P1 C31A C34A -45.0(9) . . . . ?
Si1 N1 C1 C2 -98.97(15) . . . . ?
Si1 N1 C1 C6 79.74(16) . . . . ?
Si1 C15 C16 Si2 59.0(2) . . . . ?
Si2 N2 C19 C20 -97.85(14) . . . . ?
Si2 N2 C19 C24 80.28(16) . . . . ?
Al1 N1 C1 C2 70.10(16) . . . . ?
Al1 N1 C1 C6 -111.19(14) . . . . ?
Al1 N2 C19 C20 72.47(16) . . . . ?
Al1 N2 C19 C24 -109.39(14) . . . . ?
Al1 N3 C43 Cu1 179.00(9) . . . . ?
Al1 N3 C43 N4 -0.61(12) . . . . ?
Al1 N3 C44 C45 -93.0(2) . . . . ?
Al1 N3 C44 C46 30.6(3) . . . . ?
Al1 N4 C43 Cu1 -179.00(9) . . . . ?
Al1 N4 C43 N3 0.61(12) . . . . ?
Al1 N4 C47 C48 -90.0(2) . . . . ?
Al1 N4 C47 C49 34.6(3) . . . . ?
N1 Si1 C15 C16 -68.78(16) . . . . ?
N1 Al1 N2 Si2 -36.92(10) . . . . ?
N1 Al1 N2 C19 153.23(10) . . . . ?
N1 C1 C2 C3 -176.39(14) . . . . ?
N1 C1 C2 C7 6.4(2) . . . . ?
N1 C1 C6 C5 176.20(14) . . . . ?
N1 C1 C6 C10 -5.1(2) . . . . ?
N2 Si2 C16 C15 -69.73(16) . . . . ?
N2 Al1 N1 Si1 -35.63(10) . . . . ?
N2 Al1 N1 C1 155.80(11) . . . . ?
N2 C19 C20 C21 -178.30(14) . . . . ?
N2 C19 C20 C25 5.1(2) . . . . ?
N2 C19 C24 C23 179.53(14) . . . . ?
N2 C19 C24 C28 -1.1(2) . . . . ?
N3 Al1 N1 Si1 101.57(9) . . . . ?
N3 Al1 N1 C1 -67.00(13) . . . . ?
N3 Al1 N2 Si2 -179.21(7) . . . . ?
N3 Al1 N2 C19 10.94(12) . . . . ?
N4 Al1 N1 Si1 -178.86(7) . . . . ?
N4 Al1 N1 C1 12.56(13) . . . . ?
N4 Al1 N2 Si2 102.18(9) . . . . ?
N4 Al1 N2 C19 -67.66(12) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C7 C8 -134.95(16) . . . . ?
C1 C2 C7 C9 101.4(2) . . . . ?
C1 C6 C10 C11 120.05(17) . . . . ?
C1 C6 C10 C12 -118.13(19) . . . . ?
C2 C1 C6 C5 -5.1(2) . . . . ?
C2 C1 C6 C10 173.64(14) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C3 C2 C7 C8 47.8(2) . . . . ?
C3 C2 C7 C9 -75.8(2) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C10 -177.30(16) . . . . ?
C5 C6 C10 C11 -61.2(2) . . . . ?
C5 C6 C10 C12 60.6(2) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C6 C1 C2 C7 -172.37(14) . . . . ?
C7 C2 C3 C4 176.30(17) . . . . ?
C13 Si1 N1 Al1 -48.40(12) . . . . ?
C13 Si1 N1 C1 120.41(13) . . . . ?
C13 Si1 C15 C16 54.86(16) . . . . ?
C14 Si1 N1 Al1 -165.76(11) . . . . ?
C14 Si1 N1 C1 3.05(15) . . . . ?
C14 Si1 C15 C16 168.25(14) . . . . ?
C15 Si1 N1 Al1 74.52(10) . . . . ?
C15 Si1 N1 C1 -116.67(12) . . . . ?
C16 Si2 N2 Al1 76.69(10) . . . . ?
C16 Si2 N2 C19 -113.21(12) . . . . ?
C17 Si2 N2 Al1 -162.65(9) . . . . ?
C17 Si2 N2 C19 7.45(14) . . . . ?
C17 Si2 C16 C15 166.47(15) . . . . ?
C18 Si2 N2 Al1 -44.73(10) . . . . ?
C18 Si2 N2 C19 125.38(11) . . . . ?
C18 Si2 C16 C15 52.55(17) . . . . ?
C19 C20 C21 C22 -2.0(2) . . . . ?
C19 C20 C25 C26 -134.26(15) . . . . ?
C19 C20 C25 C27 102.45(18) . . . . ?
C19 C24 C28 C29 129.05(18) . . . . ?
C19 C24 C28 C30 -108.37(19) . . . . ?
C20 C19 C24 C23 -2.3(2) . . . . ?
C20 C19 C24 C28 177.05(15) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C20 C25 C26 49.0(2) . . . . ?
C21 C20 C25 C27 -74.27(19) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C28 -179.90(17) . . . . ?
C23 C24 C28 C29 -51.6(2) . . . . ?
C23 C24 C28 C30 71.0(2) . . . . ?
C24 C19 C20 C21 3.5(2) . . . . ?
C24 C19 C20 C25 -173.12(14) . . . . ?
C25 C20 C21 C22 174.81(16) . . . . ?
C43 N3 C44 C45 81.82(17) . . . . ?
C43 N3 C44 C46 -154.59(15) . . . . ?
C43 N4 C47 C48 85.76(17) . . . . ?
C43 N4 C47 C49 -149.60(15) . . . . ?
C44 N3 C43 Cu1 1.54(19) . . . . ?
C44 N3 C43 N4 -178.06(12) . . . . ?
C47 N4 C43 Cu1 3.06(19) . . . . ?
C47 N4 C43 N3 -177.33(12) . . . . ?
C31 P1 C35 C36 47.2(6) . . . . ?
C31 P1 C35 C37 167.0(4) . . . . ?
C31 P1 C35 C38 -77.7(5) . . . . ?
C31 P1 C39 C40 160.2(5) . . . . ?
C31 P1 C39 C41 46.9(5) . . . . ?
C31 P1 C39 C42 -76.6(6) . . . . ?
C31 P1 C31A C32A -17(4) . . . . ?
C31 P1 C31A C33A 106(4) . . . . ?
C31 P1 C31A C34A -131(5) . . . . ?
C35 P1 C39 C40 -79.0(5) . . . . ?
C35 P1 C39 C41 167.7(4) . . . . ?
C35 P1 C39 C42 44.2(6) . . . . ?
C35 P1 C31A C32A -175.9(7) . . . . ?
C35 P1 C31A C33A -53.2(10) . . . . ?
C35 P1 C31A C34A 70.0(9) . . . . ?
C39 P1 C35 C36 -73.5(6) . . . . ?
C39 P1 C35 C37 46.3(5) . . . . ?
C39 P1 C35 C38 161.6(4) . . . . ?
C39 P1 C31A C32A -54.9(9) . . . . ?
C39 P1 C31A C33A 67.8(11) . . . . ?
C39 P1 C31A C34A -169.0(7) . . . . ?
C31A P1 C35 C36 50.2(7) . . . . ?
C31A P1 C35 C37 170.0(5) . . . . ?
C31A P1 C35 C38 -74.7(6) . . . . ?
C31A P1 C39 C40 165.3(6) . . . . ?
C31A P1 C39 C41 52.0(7) . . . . ?
C31A P1 C39 C42 -71.5(7) . . . . ?
C35A P1 C35 C36 -95(3) . . . . ?
C35A P1 C35 C37 25(3) . . . . ?
C35A P1 C35 C38 140(3) . . . . ?
C35A P1 C39 C40 -75.1(6) . . . . ?
C35A P1 C39 C41 171.6(6) . . . . ?
C35A P1 C39 C42 48.1(7) . . . . ?
C35A P1 C31A C32A -169.5(7) . . . . ?
C35A P1 C31A C33A -46.8(11) . . . . ?
C35A P1 C31A C34A 76.3(9) . . . . ?
C39A P1 C35 C36 -72.2(7) . . . . ?
C39A P1 C35 C37 47.6(7) . . . . ?
C39A P1 C35 C38 162.9(6) . . . . ?
C39A P1 C39 C40 112(6) . . . . ?
C39A P1 C39 C41 -1(6) . . . . ?
C39A P1 C39 C42 -125(6) . . . . ?
C39A P1 C31A C32A -49.7(9) . . . . ?
C39A P1 C31A C33A 73.1(11) . . . . ?
C39A P1 C31A C34A -163.8(8) . . . . ?

#===end

# start Validation Reply Form
_vrf_PLAT987_s21msh3-cpd19       
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check 
RESPONSE: I don't understand this flag as the Flack << 0!
;
_vrf_PLAT230_s21msh19-cpd20      
;
PROBLEM: Hirshfeld Test Diff for C94 --C95 . 8.3 s.u. 
RESPONSE: Really good data, so must be packing effects.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh3-cpd19
_database_code_depnum_ccdc_archive 'CCDC 2133127'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C48 H84 Ag Al N6 Si2)'
_chemical_formula_sum            'C96 H168 Ag2 Al2 N12 Si4'
_chemical_formula_weight         1872.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.3646(2)
_cell_length_b                   10.92730(10)
_cell_length_c                   39.1524(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10423.91(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    59502
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.8170
_cell_measurement_theta_min      4.1860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            121205
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.374
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.459
_reflns_Friedel_fraction_full    0.480
_reflns_Friedel_fraction_max     0.473
_reflns_number_gt                14174
_reflns_number_total             15006
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.822
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.035(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         15006
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.041
_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)+(0.1145P)²+0.5429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
The asymmetric unit comprises two molecules of the silver/aluminium 
containing complex. Disorder was present in both of the NHC rings. 
In particular, N3, N4, N9, N10, C35-C38 and C83-C86 for each 
disordered over two sites in a 55:45 ratio. Distance and ADP 
restraints were used in disordered regions to assist convergence. 
Residual electron density maxima are located at chemically 
insignificant distances from the silver centres.
;
_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
 C85-C83 \\sim C85A-C83A \\sim C37A-C35A \\sim C37-C35
 with sigma of 0.005
 C38A-C37A \\sim C38-C37 \\sim C36A-C35A \\sim C36-C35 \\sim C86A-C85A \\sim
C86-C85 \\sim C84A-C83A 
 C84-C83
 with sigma of 0.005
 N3-C31 \\sim N3A-C31 \\sim N4A-C31 \\sim N4-C31 \\sim N10A-C79 \\sim N10-C79
\\sim N9-C79 \\sim N9A-C79
 with sigma of 0.005
 N10-C85 \\sim N10A-C85A \\sim N9A-C83A \\sim N9-C83 \\sim N3-C35 \\sim
N3A-C35A \\sim N4-C37 \\sim N4A-C37A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
N4 \\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
N3 \\sim N3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
N10 \\sim N10A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
N9 \\sim N9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N3(0.55) N4(0.55) N3A(0.45) N4A(0.45) H32(0.55) H32A(0.45)
 H39(0.55) H39A(0.45) C35(0.55) C36(0.55) H36A(0.55) H36B(0.55) H36C(0.55)
 C37(0.55) C38(0.55) H38A(0.55) H38B(0.55) H38C(0.55) C35A(0.45) C36A(0.45)
 H36D(0.45) H36E(0.45) H36F(0.45) C37A(0.45) C38A(0.45) H38D(0.45) H38E(0.45)
 H38F(0.45) N9(0.55) N10(0.55) N9A(0.45) N10A(0.45) H80(0.55) H80A(0.45)
 H87(0.55) H87A(0.45) C83(0.55) C84(0.55) H84A(0.55) H84B(0.55) H84C(0.55)
 C85(0.55) C86(0.55) H86A(0.55) H86B(0.55) H86C(0.55) C83A(0.45) C84A(0.45)
 H84D(0.45) H84E(0.45) H84F(0.45) C85A(0.45) C86A(0.45) H86D(0.45) H86E(0.45)
 H86F(0.45)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C32(H32A), C39(H39),
 C39(H39A), C43(H43), C46(H46), C55(H55), C58(H58), C73(H73), C76(H76),
 C80(H80), C80(H80A), C87(H87), C87(H87A), C91(H91), C94(H94)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C63(H63A,H63B), C64(H64A,H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C51(H51), C52(H52),
 C53(H53), C69(H69), C70(H70), C71(H71)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C36A(H36D,H36E,H36F), C38A(H38D,H38E,H38F), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
 C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C84A(H84D,H84E,H84F), C86A(H86D,H86E,
 H86F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53839(2) 0.49996(3) 0.63608(2) 0.04818(12) Uani 1 1 d . . . . .
Si1 Si 0.79985(5) 0.75787(12) 0.56064(4) 0.0389(3) Uani 1 1 d . . . . .
Si2 Si 0.77710(7) 0.98934(12) 0.63313(5) 0.0461(3) Uani 1 1 d . . . . .
Al1 Al 0.70126(5) 0.75831(12) 0.61341(4) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.72994(17) 0.7554(4) 0.56989(12) 0.0397(9) Uani 1 1 d . . . . .
N2 N 0.73647(15) 0.8638(4) 0.64333(10) 0.0403(8) Uani 1 1 d . . . . .
N5 N 0.67069(15) 0.6200(4) 0.63308(10) 0.0402(7) Uani 1 1 d . . . . .
N6 N 0.57579(17) 0.6640(4) 0.62180(11) 0.0460(8) Uani 1 1 d . . . . .
N3 N 0.4887(5) 0.3036(9) 0.68237(16) 0.044(3) Uani 0.55 1 d D U P A 1
N4 N 0.4749(8) 0.2508(13) 0.6303(3) 0.051(5) Uani 0.55 1 d D U P A 1
N3A N 0.4723(5) 0.3216(12) 0.68095(19) 0.040(3) Uani 0.45 1 d D U P A 2
N4A N 0.4636(9) 0.2738(17) 0.6285(3) 0.044(5) Uani 0.45 1 d D U P A 2
C1 C 0.69354(18) 0.7314(4) 0.54172(12) 0.0365(9) Uani 1 1 d . . . . .
C2 C 0.67719(18) 0.6109(5) 0.53289(12) 0.0412(9) Uani 1 1 d . . . . .
C3 C 0.6417(2) 0.5927(5) 0.50506(13) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.6311 0.5136 0.4993 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6225(2) 0.6892(6) 0.48618(14) 0.0534(12) Uani 1 1 d . . . . .
H4 H 0.5992 0.6753 0.4678 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6375(2) 0.8056(6) 0.49440(14) 0.0520(12) Uani 1 1 d . . . . .
H5 H 0.6238 0.8706 0.4817 0.062 Uiso 1 1 calc R . . . .
C6 C 0.67327(19) 0.8293(5) 0.52163(13) 0.0432(9) Uani 1 1 d . . . . .
C7 C 0.6973(3) 0.4979(4) 0.55202(17) 0.0439(11) Uani 1 1 d . . . . .
H7 H 0.7183 0.5254 0.5720 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6491(2) 0.4200(5) 0.56469(14) 0.0516(11) Uani 1 1 d . . . . .
H8A H 0.6221 0.4720 0.5751 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.6621 0.3618 0.5812 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.6330 0.3774 0.5457 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.7349(3) 0.4184(6) 0.53005(17) 0.0603(13) Uani 1 1 d . . . . .
H9A H 0.7497 0.3533 0.5437 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.7643 0.4674 0.5212 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.7142 0.3844 0.5115 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.6870(2) 0.9606(5) 0.53039(14) 0.0475(10) Uani 1 1 d . . . . .
H10 H 0.7171 0.9593 0.5470 0.057 Uiso 1 1 calc R . . . .
C11 C 0.6374(3) 1.0209(6) 0.5476(2) 0.0598(14) Uani 1 1 d . . . . .
H11A H 0.6456 1.1052 0.5523 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.6293 0.9792 0.5686 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.6062 1.0162 0.5326 0.090 Uiso 1 1 calc GR . . . .
C12 C 0.7060(3) 1.0359(7) 0.49981(19) 0.0673(15) Uani 1 1 d . . . . .
H12A H 0.6763 1.0439 0.4838 0.101 Uiso 1 1 calc GR . . . .
H12B H 0.7363 0.9956 0.4890 0.101 Uiso 1 1 calc GR . . . .
H12C H 0.7172 1.1156 0.5074 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.8109(2) 0.7360(5) 0.51424(15) 0.0481(11) Uani 1 1 d . . . . .
H13A H 0.7969 0.6575 0.5075 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.8495 0.7400 0.5093 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.7921 0.7992 0.5018 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.8365(2) 0.6325(6) 0.58418(15) 0.0565(13) Uani 1 1 d . . . . .
H14A H 0.8316 0.6434 0.6083 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.8750 0.6353 0.5788 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.8218 0.5547 0.5775 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.8346(2) 0.9072(5) 0.57157(14) 0.0509(11) Uani 1 1 d . . . . .
H15A H 0.8709 0.9058 0.5614 0.061 Uiso 1 1 calc R . . . .
H15B H 0.8143 0.9722 0.5604 0.061 Uiso 1 1 calc R . . . .
C16 C 0.8412(2) 0.9427(6) 0.60929(14) 0.0566(13) Uani 1 1 d . . . . .
H16A H 0.8671 1.0099 0.6106 0.068 Uiso 1 1 calc R . . . .
H16B H 0.8574 0.8739 0.6212 0.068 Uiso 1 1 calc R . . . .
C17 C 0.7996(2) 1.0722(6) 0.67275(15) 0.0595(14) Uani 1 1 d . . . . .
H17A H 0.7679 1.0984 0.6853 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.8212 1.1422 0.6665 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.8212 1.0183 0.6867 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.7424(3) 1.1091(6) 0.60647(16) 0.0657(15) Uani 1 1 d . . . . .
H18A H 0.7492 1.0932 0.5827 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.7565 1.1884 0.6123 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.7035 1.1072 0.6107 0.099 Uiso 1 1 calc GR . . . .
C19 C 0.72203(19) 0.8490(5) 0.67892(12) 0.0423(9) Uani 1 1 d . . . . .
C20 C 0.6746(2) 0.9054(5) 0.69258(13) 0.0479(10) Uani 1 1 d . . . . .
C21 C 0.6630(2) 0.8916(6) 0.72734(14) 0.0556(12) Uani 1 1 d . . . . .
H21 H 0.6320 0.9294 0.7363 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6960(3) 0.8238(6) 0.74869(14) 0.0574(13) Uani 1 1 d . . . . .
H22 H 0.6875 0.8160 0.7717 0.069 Uiso 1 1 calc R . . . .
C23 C 0.7421(3) 0.7675(6) 0.73528(16) 0.0550(13) Uani 1 1 d . . . . .
H23 H 0.7650 0.7230 0.7497 0.066 Uiso 1 1 calc R . . . .
C24 C 0.7551(2) 0.7758(5) 0.70102(14) 0.0481(11) Uani 1 1 d . . . . .
C25 C 0.6354(3) 0.9807(6) 0.67098(19) 0.0554(13) Uani 1 1 d . . . . .
H25 H 0.6453 0.9688 0.6469 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5766(3) 0.9407(9) 0.67552(19) 0.0740(19) Uani 1 1 d . . . . .
H26A H 0.5649 0.9585 0.6984 0.111 Uiso 1 1 calc GR . . . .
H26B H 0.5738 0.8544 0.6714 0.111 Uiso 1 1 calc GR . . . .
H26C H 0.5537 0.9840 0.6596 0.111 Uiso 1 1 calc GR . . . .
C27 C 0.6400(3) 1.1173(7) 0.6790(2) 0.0753(18) Uani 1 1 d . . . . .
H27A H 0.6171 1.1627 0.6636 0.113 Uiso 1 1 calc GR . . . .
H27B H 0.6774 1.1430 0.6765 0.113 Uiso 1 1 calc GR . . . .
H27C H 0.6282 1.1318 0.7021 0.113 Uiso 1 1 calc GR . . . .
C28 C 0.8046(3) 0.7048(6) 0.68879(15) 0.0605(14) Uani 1 1 d . . . . .
H28 H 0.7996 0.6885 0.6644 0.073 Uiso 1 1 calc R . . . .
C29 C 0.8111(3) 0.5805(8) 0.70699(19) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.8348 0.5286 0.6938 0.119 Uiso 1 1 calc GR . . . .
H29B H 0.7758 0.5423 0.7092 0.119 Uiso 1 1 calc GR . . . .
H29C H 0.8266 0.5931 0.7292 0.119 Uiso 1 1 calc GR . . . .
C30 C 0.8581(3) 0.7770(10) 0.6930(2) 0.080(2) Uani 1 1 d . . . . .
H30A H 0.8556 0.8522 0.6804 0.119 Uiso 1 1 calc GR . . . .
H30B H 0.8882 0.7294 0.6845 0.119 Uiso 1 1 calc GR . . . .
H30C H 0.8639 0.7946 0.7168 0.119 Uiso 1 1 calc GR . . . .
C31 C 0.4944(2) 0.3445(5) 0.64973(10) 0.0495(11) Uani 1 1 d D . . . .
C32 C 0.4966(2) 0.3859(6) 0.71153(14) 0.0564(13) Uani 1 1 d . . . . .
H32 H 0.5203 0.4518 0.7031 0.068 Uiso 0.55 1 calc R . P A 1
H32A H 0.5202 0.4509 0.7025 0.068 Uiso 0.45 1 calc R . P A 2
C33 C 0.5309(5) 0.3167(9) 0.7373(2) 0.094(3) Uani 1 1 d . . . . .
H33A H 0.5115 0.2449 0.7446 0.141 Uiso 1 1 calc GR . . . .
H33B H 0.5380 0.3682 0.7567 0.141 Uiso 1 1 calc GR . . . .
H33C H 0.5651 0.2932 0.7270 0.141 Uiso 1 1 calc GR . . . .
C34 C 0.4477(3) 0.4490(10) 0.7274(2) 0.082(2) Uani 1 1 d . . . . .
H34A H 0.4244 0.4808 0.7097 0.124 Uiso 1 1 calc GR . . . .
H34B H 0.4601 0.5150 0.7417 0.124 Uiso 1 1 calc GR . . . .
H34C H 0.4274 0.3914 0.7410 0.124 Uiso 1 1 calc GR . . . .
C39 C 0.4770(3) 0.2490(6) 0.59213(18) 0.0588(15) Uani 1 1 d . . . . .
H39 H 0.4446 0.2045 0.5839 0.071 Uiso 0.55 1 calc R . P A 1
H39A H 0.4455 0.2046 0.5827 0.071 Uiso 0.45 1 calc R . P A 2
C40 C 0.5270(5) 0.1710(9) 0.5849(2) 0.095(3) Uani 1 1 d . . . . .
H40A H 0.5585 0.2064 0.5958 0.143 Uiso 1 1 calc GR . . . .
H40B H 0.5331 0.1672 0.5607 0.143 Uiso 1 1 calc GR . . . .
H40C H 0.5212 0.0899 0.5936 0.143 Uiso 1 1 calc GR . . . .
C41 C 0.4798(3) 0.3698(7) 0.57320(16) 0.0640(14) Uani 1 1 d . . . . .
H41A H 0.4497 0.4209 0.5801 0.096 Uiso 1 1 calc GR . . . .
H41B H 0.4776 0.3552 0.5491 0.096 Uiso 1 1 calc GR . . . .
H41C H 0.5138 0.4100 0.5784 0.096 Uiso 1 1 calc GR . . . .
C42 C 0.62852(19) 0.6897(5) 0.62114(12) 0.0419(9) Uani 1 1 d . . . . .
C43 C 0.6677(3) 0.5018(4) 0.65053(16) 0.0456(12) Uani 1 1 d . . . . .
H43 H 0.6390 0.4529 0.6396 0.055 Uiso 1 1 calc R . . . .
C44 C 0.6521(3) 0.5203(6) 0.68780(17) 0.0538(13) Uani 1 1 d . . . . .
H44A H 0.6795 0.5692 0.6989 0.081 Uiso 1 1 calc GR . . . .
H44B H 0.6496 0.4422 0.6989 0.081 Uiso 1 1 calc GR . . . .
H44C H 0.6172 0.5611 0.6891 0.081 Uiso 1 1 calc GR . . . .
C45 C 0.7218(2) 0.4353(5) 0.64640(14) 0.0518(11) Uani 1 1 d . . . . .
H45A H 0.7513 0.4876 0.6536 0.078 Uiso 1 1 calc GR . . . .
H45B H 0.7269 0.4137 0.6228 0.078 Uiso 1 1 calc GR . . . .
H45C H 0.7216 0.3624 0.6601 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.5405(2) 0.7538(5) 0.60405(19) 0.0525(14) Uani 1 1 d . . . . .
H46 H 0.5576 0.8346 0.6061 0.063 Uiso 1 1 calc R . . . .
C47 C 0.4841(3) 0.7586(8) 0.6212(3) 0.076(2) Uani 1 1 d . . . . .
H47A H 0.4652 0.6826 0.6176 0.114 Uiso 1 1 calc GR . . . .
H47B H 0.4630 0.8243 0.6116 0.114 Uiso 1 1 calc GR . . . .
H47C H 0.4886 0.7720 0.6453 0.114 Uiso 1 1 calc GR . . . .
C48 C 0.5352(3) 0.7240(8) 0.5666(2) 0.0696(17) Uani 1 1 d . . . . .
H48A H 0.5705 0.7296 0.5559 0.104 Uiso 1 1 calc GR . . . .
H48B H 0.5105 0.7811 0.5561 0.104 Uiso 1 1 calc GR . . . .
H48C H 0.5211 0.6425 0.5641 0.104 Uiso 1 1 calc GR . . . .
C35 C 0.4590(6) 0.1952(11) 0.6840(2) 0.052(3) Uani 0.55 1 d D . P A 1
C36 C 0.4410(8) 0.1277(14) 0.7154(3) 0.077(4) Uani 0.55 1 d D . P A 1
H36A H 0.4725 0.1067 0.7288 0.116 Uiso 0.55 1 calc GR . P A 1
H36B H 0.4220 0.0544 0.7088 0.116 Uiso 0.55 1 calc GR . P A 1
H36C H 0.4169 0.1788 0.7285 0.116 Uiso 0.55 1 calc GR . P A 1
C37 C 0.4516(5) 0.1627(11) 0.6513(2) 0.053(3) Uani 0.55 1 d D . P A 1
C38 C 0.4213(8) 0.0568(13) 0.6361(3) 0.076(4) Uani 0.55 1 d D . P A 1
H38A H 0.3840 0.0802 0.6316 0.114 Uiso 0.55 1 calc GR . P A 1
H38B H 0.4218 -0.0107 0.6518 0.114 Uiso 0.55 1 calc GR . P A 1
H38C H 0.4387 0.0328 0.6152 0.114 Uiso 0.55 1 calc GR . P A 1
C35A C 0.4347(7) 0.2262(14) 0.6786(3) 0.052(3) Uani 0.45 1 d D . P A 2
C36A C 0.4031(11) 0.1804(19) 0.7089(4) 0.087(6) Uani 0.45 1 d D . P A 2
H36D H 0.4283 0.1531 0.7262 0.130 Uiso 0.45 1 calc GR . P A 2
H36E H 0.3801 0.1136 0.7020 0.130 Uiso 0.45 1 calc GR . P A 2
H36F H 0.3808 0.2453 0.7179 0.130 Uiso 0.45 1 calc GR . P A 2
C37A C 0.4284(7) 0.1949(14) 0.6457(3) 0.051(3) Uani 0.45 1 d D . P A 2
C38A C 0.3894(9) 0.107(2) 0.6291(5) 0.087(6) Uani 0.45 1 d D . P A 2
H38D H 0.3661 0.1510 0.6136 0.131 Uiso 0.45 1 calc GR . P A 2
H38E H 0.3675 0.0682 0.6462 0.131 Uiso 0.45 1 calc GR . P A 2
H38F H 0.4098 0.0465 0.6167 0.131 Uiso 0.45 1 calc GR . P A 2
Ag2 Ag 0.28917(2) 0.00560(3) 0.36410(2) 0.04941(12) Uani 1 1 d . . . . .
Si3 Si 0.52813(8) 0.49461(11) 0.36546(5) 0.0477(3) Uani 1 1 d . . . . .
Si4 Si 0.55182(5) 0.26575(12) 0.43842(4) 0.0378(3) Uani 1 1 d . . . . .
Al2 Al 0.45291(6) 0.26193(12) 0.38576(4) 0.0362(3) Uani 1 1 d . . . . .
N7 N 0.48714(15) 0.3674(4) 0.35574(10) 0.0416(8) Uani 1 1 d . . . . .
N8 N 0.48250(15) 0.2585(3) 0.42890(10) 0.0322(7) Uani 1 1 d . . . . .
N11 N 0.42226(15) 0.1233(4) 0.36660(10) 0.0405(7) Uani 1 1 d . . . . .
N12 N 0.32757(17) 0.1690(4) 0.37831(12) 0.0499(9) Uani 1 1 d . . . . .
N9 N 0.2212(5) -0.1708(12) 0.31991(18) 0.043(4) Uani 0.55 1 d D U P B 1
N10 N 0.2121(7) -0.2140(13) 0.3738(3) 0.044(4) Uani 0.55 1 d D U P B 1
N9A N 0.2350(7) -0.1915(13) 0.3193(2) 0.044(4) Uani 0.45 1 d D U P B 2
N10A N 0.2218(10) -0.2398(15) 0.3705(3) 0.048(5) Uani 0.45 1 d D U P B 2
C49 C 0.47296(19) 0.3513(4) 0.32049(12) 0.0415(9) Uani 1 1 d . . . . .
C50 C 0.4251(2) 0.4062(5) 0.30664(13) 0.0491(10) Uani 1 1 d . . . . .
C51 C 0.4125(2) 0.3912(6) 0.27252(16) 0.0591(13) Uani 1 1 d . . . . .
H51 H 0.3809 0.4271 0.2638 0.071 Uiso 1 1 calc R . . . .
C52 C 0.4463(3) 0.3232(6) 0.25062(15) 0.0591(13) Uani 1 1 d . . . . .
H52 H 0.4377 0.3150 0.2276 0.071 Uiso 1 1 calc R . . . .
C53 C 0.4921(3) 0.2689(6) 0.26402(15) 0.0550(13) Uani 1 1 d . . . . .
H53 H 0.5146 0.2229 0.2497 0.066 Uiso 1 1 calc R . . . .
C54 C 0.5062(2) 0.2804(5) 0.29845(13) 0.0460(10) Uani 1 1 d . . . . .
C55 C 0.3862(3) 0.4834(6) 0.3286(2) 0.0579(15) Uani 1 1 d . . . . .
H55 H 0.3964 0.4712 0.3526 0.069 Uiso 1 1 calc R . . . .
C56 C 0.3266(3) 0.4427(10) 0.3244(2) 0.079(2) Uani 1 1 d . . . . .
H56A H 0.3045 0.4796 0.3419 0.119 Uiso 1 1 calc GR . . . .
H56B H 0.3245 0.3552 0.3263 0.119 Uiso 1 1 calc GR . . . .
H56C H 0.3134 0.4676 0.3024 0.119 Uiso 1 1 calc GR . . . .
C57 C 0.3909(3) 0.6203(7) 0.3208(2) 0.0767(19) Uani 1 1 d . . . . .
H57A H 0.3809 0.6349 0.2974 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.4281 0.6467 0.3244 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.3668 0.6653 0.3355 0.115 Uiso 1 1 calc GR . . . .
C58 C 0.5564(3) 0.2129(7) 0.31105(15) 0.0655(17) Uani 1 1 d . . . . .
H58 H 0.5516 0.1976 0.3355 0.079 Uiso 1 1 calc R . . . .
C59 C 0.6094(3) 0.2841(11) 0.3065(2) 0.086(2) Uani 1 1 d . . . . .
H59A H 0.6155 0.2988 0.2826 0.129 Uiso 1 1 calc GR . . . .
H59B H 0.6394 0.2377 0.3157 0.129 Uiso 1 1 calc GR . . . .
H59C H 0.6067 0.3609 0.3183 0.129 Uiso 1 1 calc GR . . . .
C60 C 0.5628(4) 0.0860(8) 0.2929(2) 0.083(2) Uani 1 1 d . . . . .
H60A H 0.5281 0.0442 0.2930 0.124 Uiso 1 1 calc GR . . . .
H60B H 0.5895 0.0377 0.3049 0.124 Uiso 1 1 calc GR . . . .
H60C H 0.5746 0.0983 0.2698 0.124 Uiso 1 1 calc GR . . . .
C61 C 0.5498(3) 0.5780(7) 0.32551(16) 0.0658(16) Uani 1 1 d . . . . .
H61A H 0.5653 0.5208 0.3096 0.099 Uiso 1 1 calc GR . . . .
H61B H 0.5767 0.6389 0.3312 0.099 Uiso 1 1 calc GR . . . .
H61C H 0.5185 0.6169 0.3154 0.099 Uiso 1 1 calc GR . . . .
C62 C 0.4940(4) 0.6160(6) 0.39164(18) 0.0730(18) Uani 1 1 d . . . . .
H62A H 0.4557 0.6194 0.3860 0.110 Uiso 1 1 calc GR . . . .
H62B H 0.5107 0.6937 0.3869 0.110 Uiso 1 1 calc GR . . . .
H62C H 0.4980 0.5971 0.4155 0.110 Uiso 1 1 calc GR . . . .
C63 C 0.5918(2) 0.4506(7) 0.38943(16) 0.0605(15) Uani 1 1 d . . . . .
H63A H 0.6085 0.3820 0.3776 0.073 Uiso 1 1 calc R . . . .
H63B H 0.6174 0.5185 0.3880 0.073 Uiso 1 1 calc R . . . .
C64 C 0.5858(2) 0.4154(6) 0.42746(13) 0.0525(12) Uani 1 1 d . . . . .
H64A H 0.5653 0.4801 0.4387 0.063 Uiso 1 1 calc R . . . .
H64B H 0.6222 0.4147 0.4374 0.063 Uiso 1 1 calc R . . . .
C65 C 0.5635(2) 0.2495(5) 0.48554(14) 0.0455(11) Uani 1 1 d . . . . .
H65A H 0.5506 0.3216 0.4970 0.068 Uiso 1 1 calc GR . . . .
H65B H 0.6020 0.2391 0.4899 0.068 Uiso 1 1 calc GR . . . .
H65C H 0.5438 0.1794 0.4938 0.068 Uiso 1 1 calc GR . . . .
C66 C 0.5901(2) 0.1420(6) 0.41590(15) 0.0552(12) Uani 1 1 d . . . . .
H66A H 0.5763 0.0637 0.4230 0.083 Uiso 1 1 calc GR . . . .
H66B H 0.6284 0.1477 0.4214 0.083 Uiso 1 1 calc GR . . . .
H66C H 0.5853 0.1507 0.3917 0.083 Uiso 1 1 calc GR . . . .
C67 C 0.44609(19) 0.2372(4) 0.45775(14) 0.0394(10) Uani 1 1 d . . . . .
C68 C 0.4238(2) 0.3373(5) 0.47586(13) 0.0465(10) Uani 1 1 d . . . . .
C69 C 0.3908(2) 0.3152(6) 0.50390(16) 0.0580(13) Uani 1 1 d . . . . .
H69 H 0.3759 0.3811 0.5157 0.070 Uiso 1 1 calc R . . . .
C70 C 0.3795(3) 0.1975(8) 0.51481(17) 0.0690(18) Uani 1 1 d . . . . .
H70 H 0.3578 0.1846 0.5340 0.083 Uiso 1 1 calc R . . . .
C71 C 0.4005(2) 0.1003(7) 0.49706(14) 0.0594(14) Uani 1 1 d . . . . .
H71 H 0.3925 0.0213 0.5043 0.071 Uiso 1 1 calc R . . . .
C72 C 0.4337(2) 0.1167(5) 0.46820(12) 0.0455(10) Uani 1 1 d . . . . .
C73 C 0.4341(2) 0.4679(6) 0.46444(15) 0.0512(11) Uani 1 1 d . . . . .
H73 H 0.4607 0.4647 0.4457 0.061 Uiso 1 1 calc R . . . .
C74 C 0.3817(4) 0.5273(9) 0.4504(3) 0.081(2) Uani 1 1 d . . . . .
H74A H 0.3667 0.4766 0.4326 0.122 Uiso 1 1 calc GR . . . .
H74B H 0.3903 0.6065 0.4412 0.122 Uiso 1 1 calc GR . . . .
H74C H 0.3553 0.5359 0.4684 0.122 Uiso 1 1 calc GR . . . .
C75 C 0.4587(3) 0.5484(6) 0.49245(19) 0.0649(15) Uani 1 1 d . . . . .
H75A H 0.4333 0.5547 0.5111 0.097 Uiso 1 1 calc GR . . . .
H75B H 0.4660 0.6284 0.4834 0.097 Uiso 1 1 calc GR . . . .
H75C H 0.4923 0.5125 0.5004 0.097 Uiso 1 1 calc GR . . . .
C76 C 0.4534(3) 0.0038(4) 0.4491(2) 0.0504(14) Uani 1 1 d . . . . .
H76 H 0.4732 0.0314 0.4287 0.060 Uiso 1 1 calc R . . . .
C77 C 0.4050(3) -0.0739(6) 0.43727(15) 0.0577(13) Uani 1 1 d . . . . .
H77A H 0.4185 -0.1451 0.4256 0.086 Uiso 1 1 calc GR . . . .
H77B H 0.3824 -0.0268 0.4221 0.086 Uiso 1 1 calc GR . . . .
H77C H 0.3838 -0.0987 0.4567 0.086 Uiso 1 1 calc GR . . . .
C78 C 0.4932(3) -0.0739(6) 0.4706(2) 0.0746(18) Uani 1 1 d . . . . .
H78A H 0.4747 -0.1021 0.4908 0.112 Uiso 1 1 calc GR . . . .
H78B H 0.5243 -0.0251 0.4770 0.112 Uiso 1 1 calc GR . . . .
H78C H 0.5053 -0.1429 0.4575 0.112 Uiso 1 1 calc GR . . . .
C79 C 0.2422(2) -0.1459(5) 0.35139(10) 0.0490(11) Uani 1 1 d D . . . .
C80 C 0.2457(2) -0.1120(6) 0.28884(14) 0.0548(12) Uani 1 1 d . . . . .
H80 H 0.2704 -0.0480 0.2972 0.066 Uiso 0.55 1 calc R . P B 1
H80A H 0.2705 -0.0475 0.2968 0.066 Uiso 0.45 1 calc R . P B 2
C81 C 0.2789(5) -0.1878(10) 0.2642(3) 0.099(3) Uani 1 1 d . . . . .
H81A H 0.2552 -0.2452 0.2529 0.148 Uiso 1 1 calc GR . . . .
H81B H 0.3069 -0.2313 0.2764 0.148 Uiso 1 1 calc GR . . . .
H81C H 0.2956 -0.1352 0.2476 0.148 Uiso 1 1 calc GR . . . .
C82 C 0.1994(3) -0.0479(10) 0.2723(3) 0.091(3) Uani 1 1 d . . . . .
H82A H 0.2122 -0.0060 0.2523 0.137 Uiso 1 1 calc GR . . . .
H82B H 0.1839 0.0102 0.2880 0.137 Uiso 1 1 calc GR . . . .
H82C H 0.1718 -0.1064 0.2660 0.137 Uiso 1 1 calc GR . . . .
C87 C 0.2234(3) -0.2359(7) 0.40964(18) 0.0638(16) Uani 1 1 d . . . . .
H87 H 0.1913 -0.2772 0.4194 0.077 Uiso 0.55 1 calc R . P B 1
H87A H 0.1906 -0.2772 0.4185 0.077 Uiso 0.45 1 calc R . P B 2
C88 C 0.2298(3) -0.1142(7) 0.42792(17) 0.0678(15) Uani 1 1 d . . . . .
H88A H 0.2654 -0.0809 0.4232 0.102 Uiso 1 1 calc GR . . . .
H88B H 0.2258 -0.1263 0.4521 0.102 Uiso 1 1 calc GR . . . .
H88C H 0.2021 -0.0583 0.4200 0.102 Uiso 1 1 calc GR . . . .
C89 C 0.2732(5) -0.3170(9) 0.4163(2) 0.099(3) Uani 1 1 d . . . . .
H89A H 0.2676 -0.3956 0.4059 0.148 Uiso 1 1 calc GR . . . .
H89B H 0.2781 -0.3271 0.4404 0.148 Uiso 1 1 calc GR . . . .
H89C H 0.3053 -0.2794 0.4067 0.148 Uiso 1 1 calc GR . . . .
C90 C 0.3804(2) 0.1949(5) 0.37886(13) 0.0458(10) Uani 1 1 d . . . . .
C91 C 0.4188(3) 0.0051(4) 0.34947(15) 0.0446(11) Uani 1 1 d . . . . .
H91 H 0.3903 -0.0435 0.3608 0.053 Uiso 1 1 calc R . . . .
C92 C 0.4028(3) 0.0207(6) 0.31180(17) 0.0541(13) Uani 1 1 d . . . . .
H92A H 0.4300 0.0693 0.3004 0.081 Uiso 1 1 calc GR . . . .
H92B H 0.3678 0.0607 0.3103 0.081 Uiso 1 1 calc GR . . . .
H92C H 0.4007 -0.0582 0.3011 0.081 Uiso 1 1 calc GR . . . .
C93 C 0.4733(3) -0.0611(5) 0.35346(15) 0.0563(12) Uani 1 1 d . . . . .
H93A H 0.4731 -0.1338 0.3397 0.084 Uiso 1 1 calc GR . . . .
H93B H 0.4785 -0.0830 0.3770 0.084 Uiso 1 1 calc GR . . . .
H93C H 0.5026 -0.0084 0.3462 0.084 Uiso 1 1 calc GR . . . .
C94 C 0.2932(3) 0.2594(7) 0.3962(2) 0.0642(18) Uani 1 1 d . . . . .
H94 H 0.3112 0.3393 0.3945 0.077 Uiso 1 1 calc R . . . .
C95 C 0.2372(3) 0.2688(9) 0.3788(3) 0.084(3) Uani 1 1 d . . . . .
H95A H 0.2422 0.2812 0.3548 0.126 Uiso 1 1 calc GR . . . .
H95B H 0.2173 0.3366 0.3883 0.126 Uiso 1 1 calc GR . . . .
H95C H 0.2170 0.1946 0.3826 0.126 Uiso 1 1 calc GR . . . .
C96 C 0.2877(3) 0.2266(8) 0.4342(2) 0.074(2) Uani 1 1 d . . . . .
H96A H 0.2692 0.1494 0.4364 0.111 Uiso 1 1 calc GR . . . .
H96B H 0.2669 0.2889 0.4456 0.111 Uiso 1 1 calc GR . . . .
H96C H 0.3235 0.2211 0.4442 0.111 Uiso 1 1 calc GR . . . .
C83 C 0.1826(5) -0.2640(11) 0.3228(2) 0.050(3) Uani 0.55 1 d D . P B 1
C84 C 0.1546(8) -0.3193(14) 0.2924(3) 0.075(4) Uani 0.55 1 d D . P B 1
H84A H 0.1494 -0.2578 0.2752 0.112 Uiso 0.55 1 calc GR . P B 1
H84B H 0.1196 -0.3516 0.2992 0.112 Uiso 0.55 1 calc GR . P B 1
H84C H 0.1769 -0.3842 0.2833 0.112 Uiso 0.55 1 calc GR . P B 1
C85 C 0.1766(5) -0.2906(11) 0.3560(3) 0.051(3) Uani 0.55 1 d D . P B 1
C86 C 0.1380(7) -0.3786(16) 0.3727(4) 0.078(4) Uani 0.55 1 d D . P B 1
H86A H 0.1561 -0.4174 0.3917 0.117 Uiso 0.55 1 calc GR . P B 1
H86B H 0.1269 -0.4396 0.3565 0.117 Uiso 0.55 1 calc GR . P B 1
H86C H 0.1063 -0.3353 0.3808 0.117 Uiso 0.55 1 calc GR . P B 1
C83A C 0.2047(7) -0.2991(15) 0.3178(3) 0.056(4) Uani 0.45 1 d D . P B 2
C84A C 0.1886(11) -0.3719(17) 0.2869(4) 0.089(7) Uani 0.45 1 d D . P B 2
H84D H 0.1527 -0.3474 0.2795 0.133 Uiso 0.45 1 calc GR . P B 2
H84E H 0.1883 -0.4574 0.2926 0.133 Uiso 0.45 1 calc GR . P B 2
H84F H 0.2145 -0.3575 0.2689 0.133 Uiso 0.45 1 calc GR . P B 2
C85A C 0.1959(8) -0.3279(15) 0.3506(3) 0.060(4) Uani 0.45 1 d D . P B 2
C86A C 0.1652(12) -0.431(2) 0.3669(6) 0.096(8) Uani 0.45 1 d D . P B 2
H86D H 0.1831 -0.4547 0.3877 0.144 Uiso 0.45 1 calc GR . P B 2
H86E H 0.1645 -0.5000 0.3515 0.144 Uiso 0.45 1 calc GR . P B 2
H86F H 0.1283 -0.4059 0.3717 0.144 Uiso 0.45 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N6 2.087(4) . ?
Ag1 C31 2.078(5) . ?
Si1 N1 1.741(4) . ?
Si1 C13 1.852(6) . ?
Si1 C14 1.878(6) . ?
Si1 C15 1.888(6) . ?
Si2 N2 1.738(4) . ?
Si2 C16 1.888(6) . ?
Si2 C17 1.878(6) . ?
Si2 C18 1.876(7) . ?
Al1 N1 1.842(5) . ?
Al1 N2 1.854(4) . ?
Al1 N5 1.853(4) . ?
Al1 C42 1.948(5) . ?
N1 C1 1.440(7) . ?
N2 C19 1.446(6) . ?
N5 C42 1.362(6) . ?
N5 C43 1.462(6) . ?
N6 C42 1.315(6) . ?
N6 C46 1.477(7) . ?
N3 C31 1.361(5) . ?
N3 C32 1.465(11) . ?
N3 C35 1.391(6) . ?
N4 C31 1.361(5) . ?
N4 C39 1.494(12) . ?
N4 C37 1.390(6) . ?
N3A C31 1.360(5) . ?
N3A C32 1.510(12) . ?
N3A C35A 1.390(6) . ?
N4A C31 1.361(5) . ?
N4A C39 1.486(14) . ?
N4A C37A 1.390(6) . ?
C1 C2 1.418(7) . ?
C1 C6 1.417(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.525(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(7) . ?
C6 C10 1.513(7) . ?
C7 H7 0.9800 . ?
C7 C8 1.533(8) . ?
C7 C9 1.527(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(8) . ?
C10 C12 1.525(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.535(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.415(7) . ?
C19 C24 1.427(7) . ?
C20 C21 1.398(8) . ?
C20 C25 1.517(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(9) . ?
C24 C28 1.513(8) . ?
C25 H25 0.9800 . ?
C25 C26 1.509(9) . ?
C25 C27 1.529(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.542(10) . ?
C28 C30 1.532(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 C33 1.512(12) . ?
C32 C34 1.512(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C39 C40 1.515(11) . ?
C39 C41 1.516(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.522(9) . ?
C43 C45 1.514(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.533(9) . ?
C46 C48 1.506(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C35 C36 1.498(6) . ?
C35 C37 1.340(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.496(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35A C36A 1.500(6) . ?
C35A C37A 1.340(8) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A C38A 1.498(6) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
Ag2 N12 2.091(4) . ?
Ag2 C79 2.074(5) . ?
Si3 N7 1.753(4) . ?
Si3 C61 1.886(6) . ?
Si3 C62 1.871(8) . ?
Si3 C63 1.876(6) . ?
Si4 N8 1.731(4) . ?
Si4 C64 1.882(6) . ?
Si4 C65 1.875(6) . ?
Si4 C66 1.865(6) . ?
Al2 N7 1.845(4) . ?
Al2 N8 1.837(4) . ?
Al2 N11 1.848(4) . ?
Al2 C90 1.932(5) . ?
N7 C49 1.434(6) . ?
N8 C67 1.455(6) . ?
N11 C90 1.373(7) . ?
N11 C91 1.457(6) . ?
N12 C90 1.317(6) . ?
N12 C94 1.473(8) . ?
N9 C79 1.361(5) . ?
N9 C80 1.499(11) . ?
N9 C83 1.391(6) . ?
N10 C79 1.363(5) . ?
N10 C87 1.451(13) . ?
N10 C85 1.389(6) . ?
N9A C79 1.362(5) . ?
N9A C80 1.499(13) . ?
N9A C83A 1.390(6) . ?
N10A C79 1.363(5) . ?
N10A C87 1.534(15) . ?
N10A C85A 1.389(6) . ?
C49 C50 1.420(7) . ?
C49 C54 1.414(7) . ?
C50 C51 1.380(8) . ?
C50 C55 1.532(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.401(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.370(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(9) . ?
C54 C58 1.512(8) . ?
C55 H55 0.9800 . ?
C55 C56 1.528(10) . ?
C55 C57 1.532(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9800 . ?
C58 C59 1.517(11) . ?
C58 C60 1.565(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.545(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.412(7) . ?
C67 C72 1.411(7) . ?
C68 C69 1.382(8) . ?
C68 C73 1.516(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.368(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.401(7) . ?
C72 C76 1.521(8) . ?
C73 H73 0.9800 . ?
C73 C74 1.534(9) . ?
C73 C75 1.529(8) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76 0.9800 . ?
C76 C77 1.524(8) . ?
C76 C78 1.539(9) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80 0.9800 . ?
C80 H80A 0.9800 . ?
C80 C81 1.506(12) . ?
C80 C82 1.478(10) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C87 H87 0.9800 . ?
C87 H87A 0.9800 . ?
C87 C88 1.519(11) . ?
C87 C89 1.526(11) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C91 H91 0.9800 . ?
C91 C92 1.535(9) . ?
C91 C93 1.519(8) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9800 . ?
C94 C95 1.526(11) . ?
C94 C96 1.536(13) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C83 C84 1.499(6) . ?
C83 C85 1.341(8) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.497(6) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C83A C84A 1.499(6) . ?
C83A C85A 1.340(8) . ?
C84A H84D 0.9600 . ?
C84A H84E 0.9600 . ?
C84A H84F 0.9600 . ?
C85A C86A 1.498(6) . ?
C86A H86D 0.9600 . ?
C86A H86E 0.9600 . ?
C86A H86F 0.9600 . ?

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
C31 Ag1 N6 174.9(2) . . ?
N1 Si1 C13 110.1(2) . . ?
N1 Si1 C14 110.7(2) . . ?
N1 Si1 C15 113.9(2) . . ?
C13 Si1 C14 108.5(3) . . ?
C13 Si1 C15 105.6(2) . . ?
C14 Si1 C15 107.8(3) . . ?
N2 Si2 C16 111.8(3) . . ?
N2 Si2 C17 110.9(2) . . ?
N2 Si2 C18 114.9(3) . . ?
C17 Si2 C16 107.3(3) . . ?
C18 Si2 C16 106.6(3) . . ?
C18 Si2 C17 104.8(3) . . ?
N1 Al1 N2 114.80(19) . . ?
N1 Al1 N5 121.54(19) . . ?
N1 Al1 C42 118.8(2) . . ?
N2 Al1 C42 124.22(19) . . ?
N5 Al1 N2 115.52(19) . . ?
N5 Al1 C42 41.9(2) . . ?
Si1 N1 Al1 124.3(3) . . ?
C1 N1 Si1 116.5(3) . . ?
C1 N1 Al1 118.6(3) . . ?
Si2 N2 Al1 127.5(2) . . ?
C19 N2 Si2 116.6(3) . . ?
C19 N2 Al1 115.3(3) . . ?
C42 N5 Al1 72.8(3) . . ?
C42 N5 C43 128.1(4) . . ?
C43 N5 Al1 159.1(4) . . ?
C42 N6 Ag1 127.9(4) . . ?
C42 N6 C46 114.6(4) . . ?
C46 N6 Ag1 116.3(3) . . ?
C31 N3 C32 121.2(7) . . ?
C31 N3 C35 112.0(7) . . ?
C35 N3 C32 123.7(6) . . ?
C31 N4 C39 123.9(8) . . ?
C31 N4 C37 109.4(8) . . ?
C37 N4 C39 126.7(6) . . ?
C31 N3A C32 118.1(8) . . ?
C31 N3A C35A 109.9(8) . . ?
C35A N3A C32 131.3(6) . . ?
C31 N4A C39 124.6(11) . . ?
C31 N4A C37A 113.3(9) . . ?
C37A N4A C39 119.2(7) . . ?
C2 C1 N1 122.0(4) . . ?
C6 C1 N1 120.1(4) . . ?
C6 C1 C2 117.9(4) . . ?
C1 C2 C7 122.8(4) . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 C7 117.7(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 120.9(4) . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C10 119.1(5) . . ?
C2 C7 H7 108.1 . . ?
C2 C7 C8 111.2(5) . . ?
C2 C7 C9 112.1(5) . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C9 C7 C8 109.0(4) . . ?
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 . . ?
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 . . ?
C6 C10 H10 107.7 . . ?
C6 C10 C11 109.4(5) . . ?
C6 C10 C12 113.7(5) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.5(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.6 . . ?
Si1 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 Si1 118.9(4) . . ?
C16 C15 H15A 107.6 . . ?
C16 C15 H15B 107.6 . . ?
Si2 C16 H16A 108.0 . . ?
Si2 C16 H16B 108.0 . . ?
C15 C16 Si2 117.2(4) . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 121.0(4) . . ?
C20 C19 C24 118.4(5) . . ?
C24 C19 N2 120.6(4) . . ?
C19 C20 C25 122.6(5) . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 C25 118.3(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C28 123.1(5) . . ?
C23 C24 C19 119.8(5) . . ?
C23 C24 C28 117.1(5) . . ?
C20 C25 H25 108.0 . . ?
C20 C25 C27 111.7(6) . . ?
C26 C25 C20 112.0(6) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 109.1(6) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 112.8(6) . . ?
C24 C28 C30 112.3(6) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 108.5(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Ag1 124.2(5) . . ?
N3 C31 N4 104.1(7) . . ?
N4 C31 Ag1 130.6(6) . . ?
N3A C31 Ag1 125.9(6) . . ?
N3A C31 N4A 103.0(8) . . ?
N4A C31 Ag1 126.3(6) . . ?
N3 C32 H32 105.4 . . ?
N3 C32 C33 106.6(7) . . ?
N3 C32 C34 119.8(7) . . ?
N3A C32 H32A 106.3 . . ?
N3A C32 C33 120.9(8) . . ?
N3A C32 C34 103.2(6) . . ?
C33 C32 H32 105.4 . . ?
C33 C32 H32A 106.3 . . ?
C34 C32 H32 105.4 . . ?
C34 C32 H32A 106.3 . . ?
C34 C32 C33 113.0(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C39 H39 107.9 . . ?
N4 C39 C40 102.8(11) . . ?
N4 C39 C41 118.6(7) . . ?
N4A C39 H39A 106.3 . . ?
N4A C39 C40 117.3(12) . . ?
N4A C39 C41 108.6(9) . . ?
C40 C39 H39 107.9 . . ?
C40 C39 H39A 106.3 . . ?
C40 C39 C41 111.2(6) . . ?
C41 C39 H39 107.9 . . ?
C41 C39 H39A 106.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 Al1 65.3(2) . . ?
N6 C42 Al1 166.9(4) . . ?
N6 C42 N5 127.7(5) . . ?
N5 C43 H43 108.2 . . ?
N5 C43 C44 110.1(4) . . ?
N5 C43 C45 109.3(5) . . ?
C44 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C45 C43 C44 112.6(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46 108.2 . . ?
N6 C46 C47 109.8(6) . . ?
N6 C46 C48 111.4(5) . . ?
C47 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C48 C46 C47 110.9(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C35 C36 127.6(8) . . ?
C37 C35 N3 104.6(8) . . ?
C37 C35 C36 127.8(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 120.1(8) . . ?
C35 C37 N4 109.1(9) . . ?
C35 C37 C38 130.6(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3A C35A C36A 122.4(9) . . ?
C37A C35A N3A 109.3(9) . . ?
C37A C35A C36A 128.0(12) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4A C37A C38A 125.2(11) . . ?
C35A C37A N4A 103.7(9) . . ?
C35A C37A C38A 130.8(13) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C79 Ag2 N12 173.1(2) . . ?
N7 Si3 C61 111.3(3) . . ?
N7 Si3 C62 115.3(3) . . ?
N7 Si3 C63 112.1(3) . . ?
C62 Si3 C61 103.7(3) . . ?
C62 Si3 C63 106.0(4) . . ?
C63 Si3 C61 107.9(3) . . ?
N8 Si4 C64 114.8(2) . . ?
N8 Si4 C65 110.8(2) . . ?
N8 Si4 C66 110.7(2) . . ?
C65 Si4 C64 103.9(2) . . ?
C66 Si4 C64 107.6(3) . . ?
C66 Si4 C65 108.7(3) . . ?
N7 Al2 N11 115.87(19) . . ?
N7 Al2 C90 124.1(2) . . ?
N8 Al2 N7 114.90(18) . . ?
N8 Al2 N11 120.99(18) . . ?
N8 Al2 C90 118.7(2) . . ?
N11 Al2 C90 42.5(2) . . ?
Si3 N7 Al2 127.9(2) . . ?
C49 N7 Si3 116.3(3) . . ?
C49 N7 Al2 115.3(3) . . ?
Si4 N8 Al2 125.4(2) . . ?
C67 N8 Si4 115.8(3) . . ?
C67 N8 Al2 118.5(3) . . ?
C90 N11 Al2 72.0(3) . . ?
C90 N11 C91 128.6(4) . . ?
C91 N11 Al2 159.4(4) . . ?
C90 N12 Ag2 128.7(4) . . ?
C90 N12 C94 113.8(5) . . ?
C94 N12 Ag2 116.4(4) . . ?
C79 N9 C80 120.0(8) . . ?
C79 N9 C83 109.1(8) . . ?
C83 N9 C80 130.4(6) . . ?
C79 N10 C87 127.6(10) . . ?
C79 N10 C85 109.9(9) . . ?
C85 N10 C87 120.2(7) . . ?
C79 N9A C80 120.0(9) . . ?
C79 N9A C83A 114.6(10) . . ?
C83A N9A C80 123.3(7) . . ?
C79 N10A C87 121.2(10) . . ?
C79 N10A C85A 112.3(10) . . ?
C85A N10A C87 126.1(7) . . ?
C50 C49 N7 120.9(4) . . ?
C54 C49 N7 121.1(4) . . ?
C54 C49 C50 118.0(5) . . ?
C49 C50 C55 121.7(5) . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 C55 118.2(5) . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.8(5) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.3(5) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(6) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C58 122.1(5) . . ?
C53 C54 C49 119.9(5) . . ?
C53 C54 C58 118.0(5) . . ?
C50 C55 H55 107.8 . . ?
C50 C55 C57 112.2(6) . . ?
C56 C55 C50 111.5(6) . . ?
C56 C55 H55 107.8 . . ?
C56 C55 C57 109.5(6) . . ?
C57 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 107.7 . . ?
C54 C58 C59 113.5(6) . . ?
C54 C58 C60 111.4(6) . . ?
C59 C58 H58 107.7 . . ?
C59 C58 C60 108.5(6) . . ?
C60 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si3 C63 H63A 107.8 . . ?
Si3 C63 H63B 107.8 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 Si3 117.9(4) . . ?
C64 C63 H63A 107.8 . . ?
C64 C63 H63B 107.8 . . ?
Si4 C64 H64A 107.7 . . ?
Si4 C64 H64B 107.7 . . ?
C63 C64 Si4 118.5(4) . . ?
C63 C64 H64A 107.7 . . ?
C63 C64 H64B 107.7 . . ?
H64A C64 H64B 107.1 . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N8 120.0(4) . . ?
C72 C67 N8 120.3(4) . . ?
C72 C67 C68 119.6(5) . . ?
C67 C68 C73 121.1(5) . . ?
C69 C68 C67 119.2(5) . . ?
C69 C68 C73 119.6(5) . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(6) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.1 . . ?
C70 C71 C72 121.7(6) . . ?
C72 C71 H71 119.1 . . ?
C67 C72 C76 123.2(5) . . ?
C71 C72 C67 118.5(5) . . ?
C71 C72 C76 118.3(5) . . ?
C68 C73 H73 107.3 . . ?
C68 C73 C74 111.5(6) . . ?
C68 C73 C75 113.2(5) . . ?
C74 C73 H73 107.3 . . ?
C75 C73 H73 107.3 . . ?
C75 C73 C74 109.9(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76 107.7 . . ?
C72 C76 C77 111.0(6) . . ?
C72 C76 C78 112.2(6) . . ?
C77 C76 H76 107.7 . . ?
C77 C76 C78 110.3(5) . . ?
C78 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C79 Ag2 125.7(6) . . ?
N9 C79 N10 105.8(8) . . ?
N10 C79 Ag2 125.3(6) . . ?
N9A C79 Ag2 125.7(6) . . ?
N9A C79 N10A 100.6(9) . . ?
N10A C79 Ag2 132.1(7) . . ?
N9 C80 H80 106.1 . . ?
N9 C80 C81 119.9(8) . . ?
N9A C80 H80A 105.7 . . ?
N9A C80 C81 106.6(8) . . ?
C81 C80 H80 106.1 . . ?
C81 C80 H80A 105.7 . . ?
C82 C80 N9 104.7(7) . . ?
C82 C80 N9A 119.3(9) . . ?
C82 C80 H80 106.1 . . ?
C82 C80 H80A 105.7 . . ?
C82 C80 C81 113.0(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N10 C87 H87 107.5 . . ?
N10 C87 C88 109.3(8) . . ?
N10 C87 C89 114.3(10) . . ?
N10A C87 H87A 108.7 . . ?
C88 C87 N10A 119.8(7) . . ?
C88 C87 H87 107.5 . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 C89 110.3(7) . . ?
C89 C87 N10A 100.0(12) . . ?
C89 C87 H87 107.5 . . ?
C89 C87 H87A 108.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N11 C90 Al2 65.5(2) . . ?
N12 C90 Al2 167.7(4) . . ?
N12 C90 N11 126.7(5) . . ?
N11 C91 H91 108.3 . . ?
N11 C91 C92 111.0(4) . . ?
N11 C91 C93 109.0(5) . . ?
C92 C91 H91 108.3 . . ?
C93 C91 H91 108.3 . . ?
C93 C91 C92 111.9(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N12 C94 H94 108.1 . . ?
N12 C94 C95 110.0(6) . . ?
N12 C94 C96 110.7(6) . . ?
C95 C94 H94 108.1 . . ?
C95 C94 C96 111.7(7) . . ?
C96 C94 H94 108.1 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N9 C83 C84 122.7(9) . . ?
C85 C83 N9 108.1(8) . . ?
C85 C83 C84 129.2(11) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N10 C85 C86 123.9(10) . . ?
C83 C85 N10 106.7(9) . . ?
C83 C85 C86 129.3(12) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N9A C83A C84A 128.5(10) . . ?
C85A C83A N9A 104.1(11) . . ?
C85A C83A C84A 127.4(13) . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
N10A C85A C86A 120.9(12) . . ?
C83A C85A N10A 107.5(11) . . ?
C83A C85A C86A 131.6(15) . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?

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
Ag1 N6 C42 Al1 162.2(15) . . . . ?
Ag1 N6 C42 N5 -7.8(7) . . . . ?
Ag1 N6 C46 C47 41.8(7) . . . . ?
Ag1 N6 C46 C48 -81.5(6) . . . . ?
Si1 N1 C1 C2 90.1(5) . . . . ?
Si1 N1 C1 C6 -89.3(5) . . . . ?
Si1 C15 C16 Si2 -71.5(6) . . . . ?
Si2 N2 C19 C20 88.4(5) . . . . ?
Si2 N2 C19 C24 -92.4(5) . . . . ?
Al1 N1 C1 C2 -80.9(5) . . . . ?
Al1 N1 C1 C6 99.7(5) . . . . ?
Al1 N2 C19 C20 -83.5(5) . . . . ?
Al1 N2 C19 C24 95.8(5) . . . . ?
Al1 N5 C42 N6 177.5(5) . . . . ?
Al1 N5 C43 C44 102.1(10) . . . . ?
Al1 N5 C43 C45 -22.0(12) . . . . ?
N1 Si1 C15 C16 68.8(5) . . . . ?
N1 Al1 N2 Si2 21.3(4) . . . . ?
N1 Al1 N2 C19 -167.9(3) . . . . ?
N1 Al1 N5 C42 -99.4(3) . . . . ?
N1 Al1 N5 C43 80.0(10) . . . . ?
N1 C1 C2 C3 -179.8(4) . . . . ?
N1 C1 C2 C7 -0.9(7) . . . . ?
N1 C1 C6 C5 -179.5(5) . . . . ?
N1 C1 C6 C10 -3.1(7) . . . . ?
N2 Si2 C16 C15 75.4(5) . . . . ?
N2 Al1 N1 Si1 40.9(3) . . . . ?
N2 Al1 N1 C1 -148.8(3) . . . . ?
N2 Al1 N5 C42 113.6(3) . . . . ?
N2 Al1 N5 C43 -67.0(10) . . . . ?
N2 C19 C20 C21 -178.2(5) . . . . ?
N2 C19 C20 C25 1.8(8) . . . . ?
N2 C19 C24 C23 176.9(5) . . . . ?
N2 C19 C24 C28 -3.3(8) . . . . ?
N5 Al1 N1 Si1 -106.3(3) . . . . ?
N5 Al1 N1 C1 64.0(4) . . . . ?
N5 Al1 N2 Si2 170.5(2) . . . . ?
N5 Al1 N2 C19 -18.7(4) . . . . ?
N3 C35 C37 N4 -1.6(19) . . . . ?
N3 C35 C37 C38 -177.9(17) . . . . ?
N3A C35A C37A N4A 0(2) . . . . ?
N3A C35A C37A C38A -173(2) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C7 C8 125.6(5) . . . . ?
C1 C2 C7 C9 -112.1(5) . . . . ?
C1 C6 C10 C11 -103.3(6) . . . . ?
C1 C6 C10 C12 132.6(5) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C2 C1 C6 C10 177.5(4) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C2 C7 C8 -55.6(6) . . . . ?
C3 C2 C7 C9 66.7(6) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C4 C5 C6 C10 -177.9(5) . . . . ?
C5 C6 C10 C11 73.2(6) . . . . ?
C5 C6 C10 C12 -50.9(7) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C6 C1 C2 C7 178.5(5) . . . . ?
C7 C2 C3 C4 -178.9(5) . . . . ?
C13 Si1 N1 Al1 173.6(3) . . . . ?
C13 Si1 N1 C1 3.1(4) . . . . ?
C13 Si1 C15 C16 -170.3(5) . . . . ?
C14 Si1 N1 Al1 53.6(4) . . . . ?
C14 Si1 N1 C1 -116.9(4) . . . . ?
C14 Si1 C15 C16 -54.4(5) . . . . ?
C15 Si1 N1 Al1 -68.1(3) . . . . ?
C15 Si1 N1 C1 121.5(4) . . . . ?
C16 Si2 N2 Al1 -63.9(4) . . . . ?
C16 Si2 N2 C19 125.4(4) . . . . ?
C17 Si2 N2 Al1 176.4(3) . . . . ?
C17 Si2 N2 C19 5.7(4) . . . . ?
C17 Si2 C16 C15 -162.8(5) . . . . ?
C18 Si2 N2 Al1 57.8(4) . . . . ?
C18 Si2 N2 C19 -112.9(4) . . . . ?
C18 Si2 C16 C15 -51.0(6) . . . . ?
C19 C20 C21 C22 -0.7(8) . . . . ?
C19 C20 C25 C26 129.2(6) . . . . ?
C19 C20 C25 C27 -108.2(7) . . . . ?
C19 C24 C28 C29 -143.4(6) . . . . ?
C19 C24 C28 C30 93.6(7) . . . . ?
C20 C19 C24 C23 -3.9(8) . . . . ?
C20 C19 C24 C28 176.0(5) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C21 C20 C25 C26 -50.9(7) . . . . ?
C21 C20 C25 C27 71.8(7) . . . . ?
C21 C22 C23 C24 -1.3(9) . . . . ?
C22 C23 C24 C19 3.3(9) . . . . ?
C22 C23 C24 C28 -176.6(6) . . . . ?
C23 C24 C28 C29 36.4(8) . . . . ?
C23 C24 C28 C30 -86.5(7) . . . . ?
C24 C19 C20 C21 2.6(7) . . . . ?
C24 C19 C20 C25 -177.5(5) . . . . ?
C25 C20 C21 C22 179.3(6) . . . . ?
C31 N3 C32 N3A 76.7(16) . . . . ?
C31 N3 C32 C33 -135.6(10) . . . . ?
C31 N3 C32 C34 94.6(11) . . . . ?
C31 N3 C35 C36 -175.3(15) . . . . ?
C31 N3 C35 C37 6.6(16) . . . . ?
C31 N4 C39 N4A -74(2) . . . . ?
C31 N4 C39 C40 98.8(19) . . . . ?
C31 N4 C39 C41 -24(2) . . . . ?
C31 N4 C37 C35 -4(2) . . . . ?
C31 N4 C37 C38 172.9(15) . . . . ?
C31 N3A C32 N3 -70.9(13) . . . . ?
C31 N3A C32 C33 -107.7(11) . . . . ?
C31 N3A C32 C34 124.9(11) . . . . ?
C31 N3A C35A C36A -179.6(19) . . . . ?
C31 N3A C35A C37A -6(2) . . . . ?
C31 N4A C39 N4 76(3) . . . . ?
C31 N4A C39 C40 68(2) . . . . ?
C31 N4A C39 C41 -59(2) . . . . ?
C31 N4A C37A C35A 5(3) . . . . ?
C31 N4A C37A C38A 180(2) . . . . ?
C32 N3 C31 Ag1 21.4(13) . . . . ?
C32 N3 C31 N4 -169.7(13) . . . . ?
C32 N3 C31 N3A -80(3) . . . . ?
C32 N3 C31 N4A -153.9(14) . . . . ?
C32 N3 C35 C36 -15(2) . . . . ?
C32 N3 C35 C37 166.9(11) . . . . ?
C32 N3A C31 Ag1 -23.5(15) . . . . ?
C32 N3A C31 N3 68(2) . . . . ?
C32 N3A C31 N4 163.6(14) . . . . ?
C32 N3A C31 N4A 180.0(14) . . . . ?
C32 N3A C35A C36A 10(3) . . . . ?
C32 N3A C35A C37A -175.8(14) . . . . ?
C39 N4 C31 Ag1 -7(3) . . . . ?
C39 N4 C31 N3 -174.8(17) . . . . ?
C39 N4 C31 N3A 165.6(17) . . . . ?
C39 N4 C31 N4A 74(3) . . . . ?
C39 N4 C37 C35 178.6(18) . . . . ?
C39 N4 C37 C38 -5(3) . . . . ?
C39 N4A C31 Ag1 35(3) . . . . ?
C39 N4A C31 N3 -150.3(17) . . . . ?
C39 N4A C31 N4 -77(4) . . . . ?
C39 N4A C31 N3A -169.1(18) . . . . ?
C39 N4A C37A C35A 166.9(19) . . . . ?
C39 N4A C37A C38A -19(3) . . . . ?
C42 Al1 N1 Si1 -155.0(3) . . . . ?
C42 Al1 N1 C1 15.2(4) . . . . ?
C42 Al1 N2 Si2 -141.8(3) . . . . ?
C42 Al1 N2 C19 29.0(4) . . . . ?
C42 N5 C43 C44 -78.6(7) . . . . ?
C42 N5 C43 C45 157.2(5) . . . . ?
C42 N6 C46 C47 -149.5(6) . . . . ?
C42 N6 C46 C48 87.3(6) . . . . ?
C43 N5 C42 Al1 -179.7(5) . . . . ?
C43 N5 C42 N6 -2.2(8) . . . . ?
C46 N6 C42 Al1 -5(2) . . . . ?
C46 N6 C42 N5 -174.9(5) . . . . ?
C35 N3 C31 Ag1 -177.8(8) . . . . ?
C35 N3 C31 N4 -8.9(16) . . . . ?
C35 N3 C31 N3A 80(3) . . . . ?
C35 N3 C31 N4A 7.0(17) . . . . ?
C35 N3 C32 N3A -82(2) . . . . ?
C35 N3 C32 C33 65.8(14) . . . . ?
C35 N3 C32 C34 -64.0(15) . . . . ?
C36 C35 C37 N4 -179.7(18) . . . . ?
C36 C35 C37 C38 4(3) . . . . ?
C37 N4 C31 Ag1 175.5(9) . . . . ?
C37 N4 C31 N3 7.6(19) . . . . ?
C37 N4 C31 N3A -12.0(19) . . . . ?
C37 N4 C31 N4A -104(4) . . . . ?
C37 N4 C39 N4A 103(4) . . . . ?
C37 N4 C39 C40 -84(2) . . . . ?
C37 N4 C39 C41 152.9(17) . . . . ?
C35A N3A C31 Ag1 165.0(11) . . . . ?
C35A N3A C31 N3 -103(3) . . . . ?
C35A N3A C31 N4 -8.0(17) . . . . ?
C35A N3A C31 N4A 8.5(18) . . . . ?
C35A N3A C32 N3 98(3) . . . . ?
C35A N3A C32 C33 61.7(19) . . . . ?
C35A N3A C32 C34 -65.7(19) . . . . ?
C36A C35A C37A N4A 174(2) . . . . ?
C36A C35A C37A C38A 0(4) . . . . ?
C37A N4A C31 Ag1 -165.0(13) . . . . ?
C37A N4A C31 N3 10(2) . . . . ?
C37A N4A C31 N4 83(4) . . . . ?
C37A N4A C31 N3A -9(2) . . . . ?
C37A N4A C39 N4 -83(3) . . . . ?
C37A N4A C39 C40 -91(2) . . . . ?
C37A N4A C39 C41 141.7(19) . . . . ?
Ag2 N12 C90 Al2 -163.7(18) . . . . ?
Ag2 N12 C90 N11 7.5(8) . . . . ?
Ag2 N12 C94 C95 -43.4(8) . . . . ?
Ag2 N12 C94 C96 80.6(6) . . . . ?
Si3 N7 C49 C50 -89.1(5) . . . . ?
Si3 N7 C49 C54 90.9(5) . . . . ?
Si3 C63 C64 Si4 71.2(7) . . . . ?
Si4 N8 C67 C68 91.0(5) . . . . ?
Si4 N8 C67 C72 -87.8(5) . . . . ?
Al2 N7 C49 C50 83.8(5) . . . . ?
Al2 N7 C49 C54 -96.3(5) . . . . ?
Al2 N8 C67 C68 -94.2(5) . . . . ?
Al2 N8 C67 C72 87.0(5) . . . . ?
Al2 N11 C90 N12 -177.9(6) . . . . ?
Al2 N11 C91 C92 -101.6(11) . . . . ?
Al2 N11 C91 C93 22.1(13) . . . . ?
N7 Si3 C63 C64 -74.5(6) . . . . ?
N7 Al2 N8 Si4 -38.7(3) . . . . ?
N7 Al2 N8 C67 147.1(3) . . . . ?
N7 Al2 N11 C90 -113.2(3) . . . . ?
N7 Al2 N11 C91 67.2(11) . . . . ?
N7 C49 C50 C51 179.0(5) . . . . ?
N7 C49 C50 C55 -0.7(8) . . . . ?
N7 C49 C54 C53 -178.4(5) . . . . ?
N7 C49 C54 C58 3.2(8) . . . . ?
N8 Si4 C64 C63 -67.6(5) . . . . ?
N8 Al2 N7 Si3 -21.6(4) . . . . ?
N8 Al2 N7 C49 166.5(3) . . . . ?
N8 Al2 N11 C90 100.0(3) . . . . ?
N8 Al2 N11 C91 -79.6(11) . . . . ?
N8 C67 C68 C69 -177.8(5) . . . . ?
N8 C67 C68 C73 4.0(7) . . . . ?
N8 C67 C72 C71 177.1(5) . . . . ?
N8 C67 C72 C76 -4.6(8) . . . . ?
N11 Al2 N7 Si3 -170.4(2) . . . . ?
N11 Al2 N7 C49 17.7(4) . . . . ?
N11 Al2 N8 Si4 108.4(3) . . . . ?
N11 Al2 N8 C67 -65.8(4) . . . . ?
N9 C83 C85 N10 -0.5(18) . . . . ?
N9 C83 C85 C86 176.2(16) . . . . ?
N9A C83A C85A N10A -1(3) . . . . ?
N9A C83A C85A C86A 179(3) . . . . ?
C49 C50 C51 C52 -0.5(9) . . . . ?
C49 C50 C55 C56 -129.8(6) . . . . ?
C49 C50 C55 C57 106.9(7) . . . . ?
C49 C54 C58 C59 -94.8(7) . . . . ?
C49 C54 C58 C60 142.3(6) . . . . ?
C50 C49 C54 C53 1.6(8) . . . . ?
C50 C49 C54 C58 -176.8(6) . . . . ?
C50 C51 C52 C53 1.3(9) . . . . ?
C51 C50 C55 C56 50.4(8) . . . . ?
C51 C50 C55 C57 -72.9(8) . . . . ?
C51 C52 C53 C54 -0.6(9) . . . . ?
C52 C53 C54 C49 -0.9(9) . . . . ?
C52 C53 C54 C58 177.6(6) . . . . ?
C53 C54 C58 C59 86.7(8) . . . . ?
C53 C54 C58 C60 -36.1(8) . . . . ?
C54 C49 C50 C51 -0.9(8) . . . . ?
C54 C49 C50 C55 179.3(5) . . . . ?
C55 C50 C51 C52 179.3(6) . . . . ?
C61 Si3 N7 Al2 -176.5(3) . . . . ?
C61 Si3 N7 C49 -4.6(5) . . . . ?
C61 Si3 C63 C64 162.6(5) . . . . ?
C62 Si3 N7 Al2 -58.8(4) . . . . ?
C62 Si3 N7 C49 113.1(4) . . . . ?
C62 Si3 C63 C64 52.1(6) . . . . ?
C63 Si3 N7 Al2 62.6(4) . . . . ?
C63 Si3 N7 C49 -125.5(4) . . . . ?
C64 Si4 N8 Al2 66.2(3) . . . . ?
C64 Si4 N8 C67 -119.4(4) . . . . ?
C65 Si4 N8 Al2 -176.5(3) . . . . ?
C65 Si4 N8 C67 -2.1(4) . . . . ?
C65 Si4 C64 C63 171.2(5) . . . . ?
C66 Si4 N8 Al2 -55.8(3) . . . . ?
C66 Si4 N8 C67 118.6(4) . . . . ?
C66 Si4 C64 C63 56.1(5) . . . . ?
C67 C68 C69 C70 0.5(9) . . . . ?
C67 C68 C73 C74 110.4(6) . . . . ?
C67 C68 C73 C75 -125.0(5) . . . . ?
C67 C72 C76 C77 -120.9(6) . . . . ?
C67 C72 C76 C78 115.3(6) . . . . ?
C68 C67 C72 C71 -1.7(7) . . . . ?
C68 C67 C72 C76 176.7(5) . . . . ?
C68 C69 C70 C71 -1.3(10) . . . . ?
C69 C68 C73 C74 -67.8(7) . . . . ?
C69 C68 C73 C75 56.9(7) . . . . ?
C69 C70 C71 C72 0.6(10) . . . . ?
C70 C71 C72 C67 0.9(9) . . . . ?
C70 C71 C72 C76 -177.5(6) . . . . ?
C71 C72 C76 C77 57.5(7) . . . . ?
C71 C72 C76 C78 -66.4(7) . . . . ?
C72 C67 C68 C69 1.0(8) . . . . ?
C72 C67 C68 C73 -177.2(5) . . . . ?
C73 C68 C69 C70 178.7(6) . . . . ?
C79 N9 C80 N9A 75.5(19) . . . . ?
C79 N9 C80 C81 108.6(12) . . . . ?
C79 N9 C80 C82 -123.4(12) . . . . ?
C79 N9 C83 C84 -175.6(14) . . . . ?
C79 N9 C83 C85 4.5(17) . . . . ?
C79 N10 C87 N10A -83(4) . . . . ?
C79 N10 C87 C88 55(2) . . . . ?
C79 N10 C87 C89 -69.5(19) . . . . ?
C79 N10 C85 C83 -3.7(19) . . . . ?
C79 N10 C85 C86 179.4(14) . . . . ?
C79 N9A C80 N9 -75(2) . . . . ?
C79 N9A C80 C81 134.4(14) . . . . ?
C79 N9A C80 C82 -96.3(15) . . . . ?
C79 N9A C83A C84A 179(2) . . . . ?
C79 N9A C83A C85A -5(2) . . . . ?
C79 N10A C87 N10 67(2) . . . . ?
C79 N10A C87 C88 20(3) . . . . ?
C79 N10A C87 C89 -100(2) . . . . ?
C79 N10A C85A C83A 7(3) . . . . ?
C79 N10A C85A C86A -173(2) . . . . ?
C80 N9 C79 Ag2 20.5(16) . . . . ?
C80 N9 C79 N10 -179.0(13) . . . . ?
C80 N9 C79 N9A -76(3) . . . . ?
C80 N9 C79 N10A -162.5(16) . . . . ?
C80 N9 C83 C84 -4(3) . . . . ?
C80 N9 C83 C85 175.8(13) . . . . ?
C80 N9A C79 Ag2 -20(2) . . . . ?
C80 N9A C79 N9 76(3) . . . . ?
C80 N9A C79 N10 158.0(15) . . . . ?
C80 N9A C79 N10A 172.6(17) . . . . ?
C80 N9A C83A C84A 16(3) . . . . ?
C80 N9A C83A C85A -168.3(17) . . . . ?
C87 N10 C79 Ag2 -30(2) . . . . ?
C87 N10 C79 N9 169.1(16) . . . . ?
C87 N10 C79 N9A 151.5(17) . . . . ?
C87 N10 C79 N10A 90(5) . . . . ?
C87 N10 C85 C83 -167.9(14) . . . . ?
C87 N10 C85 C86 15(3) . . . . ?
C87 N10A C79 Ag2 11(3) . . . . ?
C87 N10A C79 N9 -165.9(19) . . . . ?
C87 N10A C79 N10 -61(4) . . . . ?
C87 N10A C79 N9A 176.7(19) . . . . ?
C87 N10A C85A C83A -179(2) . . . . ?
C87 N10A C85A C86A 1(4) . . . . ?
C90 Al2 N7 Si3 140.9(3) . . . . ?
C90 Al2 N7 C49 -31.0(4) . . . . ?
C90 Al2 N8 Si4 157.7(3) . . . . ?
C90 Al2 N8 C67 -16.5(4) . . . . ?
C90 N11 C91 C92 79.0(7) . . . . ?
C90 N11 C91 C93 -157.3(5) . . . . ?
C90 N12 C94 C95 147.7(7) . . . . ?
C90 N12 C94 C96 -88.4(7) . . . . ?
C91 N11 C90 Al2 179.8(5) . . . . ?
C91 N11 C90 N12 1.9(8) . . . . ?
C94 N12 C90 Al2 4(2) . . . . ?
C94 N12 C90 N11 174.8(6) . . . . ?
C83 N9 C79 Ag2 -167.1(8) . . . . ?
C83 N9 C79 N10 -6.6(16) . . . . ?
C83 N9 C79 N9A 97(3) . . . . ?
C83 N9 C79 N10A 9.9(17) . . . . ?
C83 N9 C80 N9A -95(3) . . . . ?
C83 N9 C80 C81 -61.9(19) . . . . ?
C83 N9 C80 C82 66.1(18) . . . . ?
C84 C83 C85 N10 179.6(17) . . . . ?
C84 C83 C85 C86 -4(3) . . . . ?
C85 N10 C79 Ag2 167.0(9) . . . . ?
C85 N10 C79 N9 6.4(18) . . . . ?
C85 N10 C79 N9A -11.3(19) . . . . ?
C85 N10 C79 N10A -73(4) . . . . ?
C85 N10 C87 N10A 78(3) . . . . ?
C85 N10 C87 C88 -144.2(14) . . . . ?
C85 N10 C87 C89 91.7(17) . . . . ?
C83A N9A C79 Ag2 175.7(12) . . . . ?
C83A N9A C79 N9 -88(4) . . . . ?
C83A N9A C79 N10 -6(2) . . . . ?
C83A N9A C79 N10A 9(2) . . . . ?
C83A N9A C80 N9 87(3) . . . . ?
C83A N9A C80 C81 -63(2) . . . . ?
C83A N9A C80 C82 66(2) . . . . ?
C84A C83A C85A N10A 175(2) . . . . ?
C84A C83A C85A C86A -5(4) . . . . ?
C85A N10A C79 Ag2 -175.0(12) . . . . ?
C85A N10A C79 N9 8(2) . . . . ?
C85A N10A C79 N10 113(6) . . . . ?
C85A N10A C79 N9A -9(2) . . . . ?
C85A N10A C87 N10 -106(5) . . . . ?
C85A N10A C87 C88 -153(2) . . . . ?
C85A N10A C87 C89 86(3) . . . . ?

#===end
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21msh19-cpd20
_database_code_depnum_ccdc_archive 'CCDC 2133126'
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C48 H84 Al Au N6 Si2)'
_chemical_formula_sum            'C106.50 H189 Al2 Au2 N12 Si4'
_chemical_formula_weight         2197.94
_chemical_melting_point          ?
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'
Au Au -4.4197 7.2980 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.92320(10)
_cell_length_b                   31.73350(10)
_cell_length_c                   26.07640(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.1030(10)
_cell_angle_gamma                90
_cell_volume                     12346.59(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62887
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7430
_cell_measurement_theta_min      4.0690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.047
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            172051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.505
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21807
_reflns_number_total             24603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         24603
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+4.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          
;
The structure contains 2 crystallographically independent molecules of 
the gold complex and three regions of solvent. Disorder in the main 
feature was confined to the isopropyl group attached to N3 wherein all 
three carbons were treated for 63:37 disorder. The solvent of 
recrystallisation was methylcyclohexane, and three fractional 
occupancy moieties of same were evident in the asymmetric unit. 
However in addition to having site occupancies of one half, 
approximately, disorder was prevalent in each of these solvent 
regions. In order to avoid over parameterisation of the model, 
given the paucity of electron density at each site due to this 
disorder, solvent was ultimately addressed using the solvent 
mask algorithm available in Olex-2. Nonetheless, am allowance 
has been made for 1.5 molecules of methylcyclohexane, in the 
asymmetric unit as presented. 
;
_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
 N3-C32A \\sim N3-C32
 with sigma of 0.005
 C33-C32 \\sim C33A-C32A \\sim C34-C32 \\sim C34A-C32A
 with sigma of 0.005
 C34A-C33A \\sim C33-C34
 with sigma of 0.01
3. Others
 Fixed Sof: C32(0.63) H32(0.63) C33(0.63) H33A(0.63) H33B(0.63) H33C(0.63)
 C34(0.63) H34A(0.63) H34B(0.63) H34C(0.63) C32A(0.37) H32A(0.37) C34A(0.37)
 H34D(0.37) H34E(0.37) H34F(0.37) C33A(0.37) H33D(0.37) H33E(0.37) H33F(0.37)
4.a Ternary CH refined with riding coordinates:
 C58(H58), C91(H91), C76(H76), C43(H43), C25(H25), C7(H7), C46(H46), C94(H94),
 C39(H39), C87(H87), C55(H55), C28(H28), C73(H73), C80(H80), C10(H10), C32(H32),
  C32A(H32A)
4.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C15(H15A,H15B), C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C71(H71), C3(H3), C69(H69), C70(H70), C4(H4), C21(H21), C51(H51),
 C52(H52), C5(H5), C23(H23), C22(H22)
4.d Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C61(H61A,H61B,H61C), C92(H92A,H92B,H92C), C59(H59A,H59B,
 H59C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C62(H62A,H62B,H62C), C14(H14A,
 H14B,H14C), C96(H96A,H96B,H96C), C44(H44A,H44B,H44C), C26(H26A,H26B,H26C),
 C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C), C45(H45A,H45B,H45C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C86(H86A,
 H86B,H86C), C60(H60A,H60B,H60C), C78(H78A,H78B,H78C), C18(H18A,H18B,H18C),
 C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C77(H77A,H77B,H77C), C40(H40A,H40B,H40C),
  C74(H74A,H74B,H74C), C82(H82A,H82B,H82C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C88(H88A,H88B,H88C), C27(H27A,H27B,H27C), C57(H57A,H57B,H57C), C56(H56A,
 H56B,H56C), C81(H81A,H81B,H81C), C11(H11A,H11B,H11C), C33(H33A,H33B,H33C),
 C95(H95A,H95B,H95C), C41(H41A,H41B,H41C), C84(H84A,H84B,H84C), C75(H75A,H75B,
 H75C), C12(H12A,H12B,H12C), C89(H89A,H89B,H89C), C34(H34A,H34B,H34C),
 C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au2 Au -0.27319(2) 0.26573(2) 0.59313(2) 0.03841(4) Uani 1 1 d . . . . .
Au1 Au 0.21312(2) 0.25678(2) 0.56176(2) 0.04085(4) Uani 1 1 d . . . . .
Al2 Al -0.27355(4) 0.13939(2) 0.52536(3) 0.02822(13) Uani 1 1 d . . . . .
Si3 Si -0.21191(5) 0.09269(2) 0.42589(3) 0.03815(14) Uani 1 1 d . . . . .
Si1 Si 0.27890(5) 0.43036(2) 0.73199(3) 0.03949(15) Uani 1 1 d . . . . .
Al1 Al 0.21639(5) 0.38316(2) 0.63099(3) 0.03032(13) Uani 1 1 d . . . . .
Si4 Si -0.34781(5) 0.04916(2) 0.54068(3) 0.03997(15) Uani 1 1 d . . . . .
Si2 Si 0.14918(5) 0.47436(2) 0.61103(3) 0.04271(16) Uani 1 1 d . . . . .
N8 N -0.27209(14) 0.08830(6) 0.55945(8) 0.0323(4) Uani 1 1 d . . . . .
N7 N -0.27801(13) 0.13060(7) 0.45519(8) 0.0321(4) Uani 1 1 d . . . . .
N11 N -0.20181(14) 0.18179(6) 0.55746(8) 0.0324(4) Uani 1 1 d . . . . .
N1 N 0.21222(14) 0.39276(7) 0.70084(8) 0.0323(4) Uani 1 1 d . . . . .
N12 N -0.34677(14) 0.18562(7) 0.54330(9) 0.0347(4) Uani 1 1 d . . . . .
N10 N -0.26138(17) 0.36120(7) 0.59484(10) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.22208(14) 0.43340(7) 0.59604(8) 0.0357(4) Uani 1 1 d . . . . .
N6 N 0.14085(14) 0.33752(7) 0.61068(9) 0.0355(4) Uani 1 1 d . . . . .
N4 N 0.20033(17) 0.18645(8) 0.48074(10) 0.0451(5) Uani 1 1 d . . . . .
N5 N 0.28614(15) 0.33941(7) 0.60082(9) 0.0359(4) Uani 1 1 d . . . . .
N9 N -0.29464(19) 0.33861(9) 0.66938(10) 0.0496(6) Uani 1 1 d . . . . .
N3 N 0.23137(17) 0.16120(8) 0.55548(11) 0.0459(5) Uani 1 1 d D . . . .
C42 C 0.21077(18) 0.31561(8) 0.59387(10) 0.0368(5) Uani 1 1 d . . . . .
C67 C -0.22923(17) 0.08297(8) 0.60912(10) 0.0333(5) Uani 1 1 d . . . . .
C90 C -0.27495(17) 0.20655(8) 0.56224(9) 0.0343(5) Uani 1 1 d . . . . .
C49 C -0.32076(18) 0.16142(9) 0.42189(10) 0.0372(5) Uani 1 1 d . . . . .
C79 C -0.2745(2) 0.32593(9) 0.62198(12) 0.0451(6) Uani 1 1 d . . . . .
C54 C -0.27591(19) 0.19819(9) 0.40734(10) 0.0410(6) Uani 1 1 d . . . . .
C31 C 0.2166(2) 0.19747(9) 0.52995(13) 0.0473(7) Uani 1 1 d . . . . .
C58 C -0.18191(19) 0.20918(9) 0.42592(11) 0.0430(6) Uani 1 1 d . . . . .
H58 H -0.1632 0.1879 0.4511 0.052 Uiso 1 1 calc R . . . .
C35 C 0.22396(19) 0.12728(9) 0.52208(14) 0.0472(7) Uani 1 1 d . . . . .
C91 C -0.11468(17) 0.19531(8) 0.57792(11) 0.0377(5) Uani 1 1 d . . . . .
H91 H -0.1140 0.2262 0.5779 0.045 Uiso 1 1 calc R . . . .
C2 C 0.2108(2) 0.32579(9) 0.75009(10) 0.0418(6) Uani 1 1 d . . . . .
C1 C 0.16755(18) 0.36322(9) 0.73389(10) 0.0368(5) Uani 1 1 d . . . . .
C72 C -0.14474(19) 0.06288(8) 0.61385(11) 0.0394(5) Uani 1 1 d . . . . .
C37 C 0.2045(2) 0.14293(10) 0.47544(13) 0.0474(7) Uani 1 1 d . . . . .
C20 C 0.2265(2) 0.42524(10) 0.50124(12) 0.0475(6) Uani 1 1 d . . . . .
C19 C 0.26808(19) 0.43749(9) 0.54822(11) 0.0397(5) Uani 1 1 d . . . . .
C50 C -0.4094(2) 0.15461(10) 0.40273(12) 0.0474(7) Uani 1 1 d . . . . .
C93 C -0.0404(2) 0.18048(12) 0.54373(13) 0.0526(7) Uani 1 1 d . . . . .
H93A H -0.0395 0.1502 0.5430 0.079 Uiso 1 1 calc GR . . . .
H93B H 0.0161 0.1907 0.5568 0.079 Uiso 1 1 calc GR . . . .
H93C H -0.0506 0.1911 0.5096 0.079 Uiso 1 1 calc GR . . . .
C61 C -0.08782(19) 0.10025(11) 0.43743(13) 0.0496(7) Uani 1 1 d . . . . .
H61A H -0.0684 0.1251 0.4198 0.074 Uiso 1 1 calc GR . . . .
H61B H -0.0561 0.0762 0.4248 0.074 Uiso 1 1 calc GR . . . .
H61C H -0.0758 0.1033 0.4735 0.074 Uiso 1 1 calc GR . . . .
C63 C -0.2378(2) 0.03756(9) 0.44857(12) 0.0465(6) Uani 1 1 d . . . . .
H63A H -0.2329 0.0188 0.4194 0.056 Uiso 1 1 calc R . . . .
H63B H -0.1914 0.0295 0.4733 0.056 Uiso 1 1 calc R . . . .
C85 C -0.2752(2) 0.39641(10) 0.62482(14) 0.0524(8) Uani 1 1 d . . . . .
C76 C -0.09248(19) 0.04810(9) 0.56808(12) 0.0444(6) Uani 1 1 d . . . . .
H76 H -0.1199 0.0608 0.5374 0.053 Uiso 1 1 calc R . . . .
C6 C 0.0806(2) 0.37173(11) 0.75182(12) 0.0471(6) Uani 1 1 d . . . . .
C53 C -0.3177(2) 0.22681(11) 0.37372(12) 0.0516(7) Uani 1 1 d . . . . .
H53 H -0.2872 0.2511 0.3642 0.062 Uiso 1 1 calc R . . . .
C68 C -0.2707(2) 0.09621(9) 0.65463(11) 0.0428(6) Uani 1 1 d . . . . .
C92 C -0.1002(2) 0.18068(11) 0.63323(11) 0.0474(6) Uani 1 1 d . . . . .
H92A H -0.1477 0.1913 0.6540 0.071 Uiso 1 1 calc GR . . . .
H92B H -0.0438 0.1911 0.6461 0.071 Uiso 1 1 calc GR . . . .
H92C H -0.1000 0.1504 0.6344 0.071 Uiso 1 1 calc GR . . . .
C43 C 0.3724(2) 0.32462(10) 0.58286(12) 0.0455(6) Uani 1 1 d . . . . .
H43 H 0.3722 0.2938 0.5847 0.055 Uiso 1 1 calc R . . . .
C25 C 0.1338(2) 0.40444(11) 0.49699(12) 0.0501(7) Uani 1 1 d . . . . .
H25 H 0.1117 0.3999 0.5317 0.060 Uiso 1 1 calc R . . . .
C7 C 0.3031(2) 0.31292(10) 0.73244(12) 0.0458(6) Uani 1 1 d . . . . .
H7 H 0.3228 0.3340 0.7076 0.055 Uiso 1 1 calc R . . . .
C59 C -0.1766(2) 0.25237(10) 0.45219(13) 0.0517(7) Uani 1 1 d . . . . .
H59A H -0.1958 0.2738 0.4285 0.078 Uiso 1 1 calc GR . . . .
H59B H -0.1159 0.2578 0.4632 0.078 Uiso 1 1 calc GR . . . .
H59C H -0.2148 0.2525 0.4814 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.3548(2) 0.45464(10) 0.54678(12) 0.0478(6) Uani 1 1 d . . . . .
C46 C 0.04989(19) 0.32060(9) 0.61432(11) 0.0424(6) Uani 1 1 d . . . . .
H46 H 0.0133 0.3438 0.6272 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3709(2) 0.31304(12) 0.77758(14) 0.0569(8) Uani 1 1 d . . . . .
H9A H 0.3684 0.3397 0.7950 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.4302 0.3087 0.7649 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.3565 0.2908 0.8010 0.085 Uiso 1 1 calc GR . . . .
C13 C 0.4026(2) 0.42087(11) 0.72458(12) 0.0502(7) Uani 1 1 d . . . . .
H13A H 0.4199 0.3961 0.7435 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.4355 0.4447 0.7375 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.4153 0.4169 0.6890 0.075 Uiso 1 1 calc GR . . . .
C71 C -0.1064(2) 0.05558(10) 0.66235(13) 0.0502(7) Uani 1 1 d . . . . .
H71 H -0.0513 0.0420 0.6649 0.060 Uiso 1 1 calc R . . . .
C62 C -0.2262(2) 0.09538(12) 0.35400(12) 0.0551(7) Uani 1 1 d . . . . .
H62A H -0.2834 0.0838 0.3441 0.083 Uiso 1 1 calc GR . . . .
H62B H -0.1795 0.0795 0.3382 0.083 Uiso 1 1 calc GR . . . .
H62C H -0.2230 0.1242 0.3431 0.083 Uiso 1 1 calc GR . . . .
C64 C -0.3290(2) 0.02955(9) 0.47314(12) 0.0467(6) Uani 1 1 d . . . . .
H64A H -0.3392 -0.0006 0.4730 0.056 Uiso 1 1 calc R . . . .
H64B H -0.3747 0.0421 0.4510 0.056 Uiso 1 1 calc R . . . .
C94 C -0.4367(2) 0.20391(10) 0.53714(13) 0.0487(7) Uani 1 1 d . . . . .
H94 H -0.4733 0.1816 0.5214 0.058 Uiso 1 1 calc R . . . .
C39 C 0.1897(3) 0.21532(11) 0.43702(13) 0.0561(8) Uani 1 1 d . . . . .
H39 H 0.1742 0.1982 0.4069 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2626(3) 0.42847(12) 0.80305(12) 0.0588(8) Uani 1 1 d . . . . .
H14A H 0.2031 0.4377 0.8107 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.3054 0.4466 0.8198 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.2710 0.4001 0.8150 0.088 Uiso 1 1 calc GR . . . .
C87 C -0.2426(3) 0.35972(11) 0.53975(13) 0.0564(8) Uani 1 1 d . . . . .
H87 H -0.2275 0.3304 0.5317 0.068 Uiso 1 1 calc R . . . .
C83 C -0.2964(2) 0.38240(11) 0.67151(14) 0.0560(8) Uani 1 1 d . . . . .
C3 C 0.1683(2) 0.29850(11) 0.78420(12) 0.0537(8) Uani 1 1 d . . . . .
H3 H 0.1972 0.2739 0.7946 0.064 Uiso 1 1 calc R . . . .
C96 C -0.4398(2) 0.24032(11) 0.49867(15) 0.0573(8) Uani 1 1 d . . . . .
H96A H -0.5009 0.2489 0.4930 0.086 Uiso 1 1 calc GR . . . .
H96B H -0.4150 0.2312 0.4668 0.086 Uiso 1 1 calc GR . . . .
H96C H -0.4056 0.2636 0.5120 0.086 Uiso 1 1 calc GR . . . .
C55 C -0.4655(2) 0.11651(12) 0.41630(14) 0.0559(8) Uani 1 1 d . . . . .
H55 H -0.4357 0.1022 0.4452 0.067 Uiso 1 1 calc R . . . .
C15 C 0.2570(2) 0.48574(10) 0.70684(13) 0.0520(7) Uani 1 1 d . . . . .
H15A H 0.2614 0.5049 0.7358 0.062 Uiso 1 1 calc R . . . .
H15B H 0.3052 0.4928 0.6840 0.062 Uiso 1 1 calc R . . . .
C69 C -0.2291(3) 0.08806(11) 0.70212(12) 0.0543(7) Uani 1 1 d . . . . .
H69 H -0.2573 0.0966 0.7319 0.065 Uiso 1 1 calc R . . . .
C44 C 0.3877(2) 0.33705(12) 0.52707(12) 0.0549(8) Uani 1 1 d . . . . .
H44A H 0.3389 0.3269 0.5059 0.082 Uiso 1 1 calc GR . . . .
H44B H 0.4428 0.3249 0.5158 0.082 Uiso 1 1 calc GR . . . .
H44C H 0.3910 0.3672 0.5245 0.082 Uiso 1 1 calc GR . . . .
C26 C 0.1390(3) 0.36191(12) 0.47022(14) 0.0604(8) Uani 1 1 d . . . . .
H26A H 0.1657 0.3654 0.4373 0.091 Uiso 1 1 calc GR . . . .
H26B H 0.0797 0.3506 0.4658 0.091 Uiso 1 1 calc GR . . . .
H26C H 0.1747 0.3429 0.4907 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.1612(3) 0.51927(10) 0.56421(15) 0.0586(8) Uani 1 1 d . . . . .
H17A H 0.2209 0.5305 0.5668 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.1188 0.5410 0.5720 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.1501 0.5092 0.5300 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.4055(2) 0.46882(11) 0.59446(13) 0.0520(7) Uani 1 1 d . . . . .
H28 H 0.3765 0.4561 0.6241 0.062 Uiso 1 1 calc R . . . .
C36 C 0.2402(3) 0.08218(10) 0.53736(17) 0.0622(9) Uani 1 1 d . . . . .
H36A H 0.3026 0.0782 0.5455 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.2230 0.0640 0.5095 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.2053 0.0756 0.5668 0.093 Uiso 1 1 calc GR . . . .
C70 C -0.1480(3) 0.06792(11) 0.70609(12) 0.0565(8) Uani 1 1 d . . . . .
H70 H -0.1217 0.0627 0.7381 0.068 Uiso 1 1 calc R . . . .
C4 C 0.0850(3) 0.30748(13) 0.80242(14) 0.0638(10) Uani 1 1 d . . . . .
H4 H 0.0579 0.2893 0.8254 0.077 Uiso 1 1 calc R . . . .
C73 C -0.3603(2) 0.11916(11) 0.65514(13) 0.0526(7) Uani 1 1 d . . . . .
H73 H -0.3800 0.1240 0.6196 0.063 Uiso 1 1 calc R . . . .
C48 C 0.0057(2) 0.30744(12) 0.56366(14) 0.0571(8) Uani 1 1 d . . . . .
H48A H 0.0346 0.2826 0.5510 0.086 Uiso 1 1 calc GR . . . .
H48B H 0.0114 0.3298 0.5391 0.086 Uiso 1 1 calc GR . . . .
H48C H -0.0566 0.3017 0.5689 0.086 Uiso 1 1 calc GR . . . .
C21 C 0.2715(3) 0.43158(13) 0.45551(13) 0.0605(8) Uani 1 1 d . . . . .
H21 H 0.2432 0.4241 0.4247 0.073 Uiso 1 1 calc R . . . .
C47 C 0.0426(2) 0.28540(11) 0.65406(14) 0.0549(8) Uani 1 1 d . . . . .
H47A H -0.0194 0.2786 0.6588 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.0688 0.2946 0.6861 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.0738 0.2609 0.6423 0.082 Uiso 1 1 calc GR . . . .
C45 C 0.4474(2) 0.34039(14) 0.61749(14) 0.0603(9) Uani 1 1 d . . . . .
H45A H 0.4458 0.3706 0.6188 0.090 Uiso 1 1 calc GR . . . .
H45B H 0.5039 0.3314 0.6043 0.090 Uiso 1 1 calc GR . . . .
H45C H 0.4402 0.3292 0.6514 0.090 Uiso 1 1 calc GR . . . .
C51 C -0.4477(2) 0.18415(12) 0.36927(14) 0.0591(8) Uani 1 1 d . . . . .
H51 H -0.5055 0.1795 0.3566 0.071 Uiso 1 1 calc R . . . .
C65 C -0.3423(3) 0.00303(10) 0.58555(15) 0.0603(9) Uani 1 1 d . . . . .
H65A H -0.2836 -0.0092 0.5848 0.090 Uiso 1 1 calc GR . . . .
H65B H -0.3860 -0.0176 0.5751 0.090 Uiso 1 1 calc GR . . . .
H65C H -0.3546 0.0123 0.6198 0.090 Uiso 1 1 calc GR . . . .
C66 C -0.4682(2) 0.06799(12) 0.54309(15) 0.0590(8) Uani 1 1 d . . . . .
H66A H -0.4872 0.0684 0.5781 0.089 Uiso 1 1 calc GR . . . .
H66B H -0.5059 0.0492 0.5235 0.089 Uiso 1 1 calc GR . . . .
H66C H -0.4724 0.0959 0.5289 0.089 Uiso 1 1 calc GR . . . .
C52 C -0.4030(3) 0.21970(12) 0.35450(14) 0.0616(9) Uani 1 1 d . . . . .
H52 H -0.4298 0.2387 0.3318 0.074 Uiso 1 1 calc R . . . .
C86 C -0.2629(3) 0.44086(11) 0.60763(18) 0.0678(10) Uani 1 1 d . . . . .
H86A H -0.2002 0.4465 0.6039 0.102 Uiso 1 1 calc GR . . . .
H86B H -0.2871 0.4597 0.6327 0.102 Uiso 1 1 calc GR . . . .
H86C H -0.2936 0.4450 0.5753 0.102 Uiso 1 1 calc GR . . . .
C60 C -0.1165(2) 0.20751(13) 0.38143(13) 0.0591(8) Uani 1 1 d . . . . .
H60A H -0.1221 0.1809 0.3642 0.089 Uiso 1 1 calc GR . . . .
H60B H -0.0563 0.2108 0.3945 0.089 Uiso 1 1 calc GR . . . .
H60C H -0.1301 0.2298 0.3577 0.089 Uiso 1 1 calc GR . . . .
C78 C -0.0968(3) 0.00009(12) 0.56156(17) 0.0664(9) Uani 1 1 d . . . . .
H78A H -0.0734 -0.0133 0.5920 0.100 Uiso 1 1 calc GR . . . .
H78B H -0.0617 -0.0081 0.5327 0.100 Uiso 1 1 calc GR . . . .
H78C H -0.1579 -0.0084 0.5558 0.100 Uiso 1 1 calc GR . . . .
C18 C 0.0274(2) 0.45761(12) 0.60546(15) 0.0585(8) Uani 1 1 d . . . . .
H18A H 0.0089 0.4573 0.5700 0.088 Uiso 1 1 calc GR . . . .
H18B H -0.0091 0.4771 0.6239 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.0207 0.4299 0.6197 0.088 Uiso 1 1 calc GR . . . .
C38 C 0.1887(3) 0.12091(12) 0.42526(16) 0.0649(9) Uani 1 1 d . . . . .
H38A H 0.1295 0.1273 0.4125 0.097 Uiso 1 1 calc GR . . . .
H38B H 0.1945 0.0910 0.4301 0.097 Uiso 1 1 calc GR . . . .
H38C H 0.2320 0.1303 0.4010 0.097 Uiso 1 1 calc GR . . . .
C8 C 0.3035(3) 0.26992(11) 0.70577(14) 0.0588(8) Uani 1 1 d . . . . .
H8A H 0.2855 0.2485 0.7295 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.3627 0.2639 0.6941 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.2624 0.2704 0.6770 0.088 Uiso 1 1 calc GR . . . .
C80 C -0.3075(3) 0.31084(12) 0.71422(13) 0.0585(8) Uani 1 1 d . . . . .
H80 H -0.3213 0.3290 0.7434 0.070 Uiso 1 1 calc R . . . .
C5 C 0.0412(2) 0.34379(13) 0.78638(14) 0.0606(9) Uani 1 1 d . . . . .
H5 H -0.0154 0.3498 0.7988 0.073 Uiso 1 1 calc R . . . .
C77 C 0.0059(2) 0.06170(13) 0.57048(15) 0.0603(8) Uani 1 1 d . . . . .
H77A H 0.0097 0.0909 0.5799 0.090 Uiso 1 1 calc GR . . . .
H77B H 0.0321 0.0578 0.5375 0.090 Uiso 1 1 calc GR . . . .
H77C H 0.0377 0.0450 0.5955 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.3971(3) 0.45956(13) 0.49967(14) 0.0630(9) Uani 1 1 d . . . . .
H23 H 0.4547 0.4707 0.4992 0.076 Uiso 1 1 calc R . . . .
C16 C 0.1671(2) 0.49514(10) 0.67799(13) 0.0531(7) Uani 1 1 d . . . . .
H16A H 0.1600 0.5255 0.6766 0.064 Uiso 1 1 calc R . . . .
H16B H 0.1191 0.4843 0.6988 0.064 Uiso 1 1 calc R . . . .
C22 C 0.3561(3) 0.44851(15) 0.45439(14) 0.0701(11) Uani 1 1 d . . . . .
H22 H 0.3849 0.4524 0.4234 0.084 Uiso 1 1 calc R . . . .
C40 C 0.1142(3) 0.24666(13) 0.44422(15) 0.0649(9) Uani 1 1 d . . . . .
H40A H 0.1303 0.2660 0.4712 0.097 Uiso 1 1 calc GR . . . .
H40B H 0.0606 0.2318 0.4531 0.097 Uiso 1 1 calc GR . . . .
H40C H 0.1039 0.2620 0.4129 0.097 Uiso 1 1 calc GR . . . .
C10 C 0.0264(2) 0.40989(12) 0.73512(14) 0.0565(8) Uani 1 1 d . . . . .
H10 H 0.0577 0.4232 0.7067 0.068 Uiso 1 1 calc R . . . .
C74 C -0.3517(3) 0.16188(13) 0.68190(16) 0.0666(10) Uani 1 1 d . . . . .
H74A H -0.4094 0.1753 0.6825 0.100 Uiso 1 1 calc GR . . . .
H74B H -0.3106 0.1793 0.6636 0.100 Uiso 1 1 calc GR . . . .
H74C H -0.3298 0.1578 0.7164 0.100 Uiso 1 1 calc GR . . . .
C82 C -0.2214(3) 0.28789(16) 0.72766(17) 0.0769(12) Uani 1 1 d . . . . .
H82A H -0.2104 0.2667 0.7022 0.115 Uiso 1 1 calc GR . . . .
H82B H -0.2266 0.2748 0.7606 0.115 Uiso 1 1 calc GR . . . .
H82C H -0.1726 0.3076 0.7286 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.5035(2) 0.45547(16) 0.59582(17) 0.0713(11) Uani 1 1 d . . . . .
H29A H 0.5077 0.4260 0.5880 0.107 Uiso 1 1 calc GR . . . .
H29B H 0.5286 0.4606 0.6294 0.107 Uiso 1 1 calc GR . . . .
H29C H 0.5358 0.4714 0.5710 0.107 Uiso 1 1 calc GR . . . .
C30 C 0.4021(3) 0.51727(13) 0.60116(15) 0.0654(9) Uani 1 1 d . . . . .
H30A H 0.4277 0.5306 0.5718 0.098 Uiso 1 1 calc GR . . . .
H30B H 0.4355 0.5251 0.6315 0.098 Uiso 1 1 calc GR . . . .
H30C H 0.3409 0.5261 0.6043 0.098 Uiso 1 1 calc GR . . . .
C88 C -0.1618(3) 0.38639(13) 0.52605(18) 0.0727(11) Uani 1 1 d . . . . .
H88A H -0.1415 0.3785 0.4927 0.109 Uiso 1 1 calc GR . . . .
H88B H -0.1146 0.3819 0.5510 0.109 Uiso 1 1 calc GR . . . .
H88C H -0.1784 0.4156 0.5259 0.109 Uiso 1 1 calc GR . . . .
C27 C 0.0677(3) 0.43357(14) 0.46815(16) 0.0670(10) Uani 1 1 d . . . . .
H27A H 0.0707 0.4613 0.4827 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.0080 0.4227 0.4711 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.0832 0.4348 0.4326 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.2569(5) 0.1641(2) 0.6109(2) 0.052(2) Uani 0.63 1 d D . P A 1
H32 H 0.2712 0.1936 0.6186 0.062 Uiso 0.63 1 calc R . P A 1
C57 C -0.4716(3) 0.08555(14) 0.37187(18) 0.0759(12) Uani 1 1 d . . . . .
H57A H -0.5112 0.0629 0.3805 0.114 Uiso 1 1 calc GR . . . .
H57B H -0.4131 0.0744 0.3653 0.114 Uiso 1 1 calc GR . . . .
H57C H -0.4942 0.0998 0.3418 0.114 Uiso 1 1 calc GR . . . .
C56 C -0.5611(2) 0.12851(15) 0.43307(19) 0.0728(11) Uani 1 1 d . . . . .
H56A H -0.5950 0.1387 0.4039 0.109 Uiso 1 1 calc GR . . . .
H56B H -0.5575 0.1502 0.4587 0.109 Uiso 1 1 calc GR . . . .
H56C H -0.5901 0.1042 0.4469 0.109 Uiso 1 1 calc GR . . . .
C81 C -0.3853(3) 0.28091(17) 0.70706(15) 0.0759(12) Uani 1 1 d . . . . .
H81A H -0.4385 0.2966 0.6984 0.114 Uiso 1 1 calc GR . . . .
H81B H -0.3943 0.2656 0.7383 0.114 Uiso 1 1 calc GR . . . .
H81C H -0.3726 0.2615 0.6799 0.114 Uiso 1 1 calc GR . . . .
C11 C -0.0683(2) 0.39778(15) 0.71528(16) 0.0675(10) Uani 1 1 d . . . . .
H11A H -0.1023 0.3866 0.7430 0.101 Uiso 1 1 calc GR . . . .
H11B H -0.0635 0.3769 0.6888 0.101 Uiso 1 1 calc GR . . . .
H11C H -0.0978 0.4223 0.7016 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.1774(6) 0.1519(4) 0.6419(6) 0.073(4) Uani 0.63 1 d D . P A 1
H33A H 0.1272 0.1694 0.6323 0.109 Uiso 0.63 1 calc GR . P A 1
H33B H 0.1913 0.1557 0.6777 0.109 Uiso 0.63 1 calc GR . P A 1
H33C H 0.1627 0.1229 0.6355 0.109 Uiso 0.63 1 calc GR . P A 1
C95 C -0.4827(3) 0.21483(15) 0.58593(19) 0.0751(11) Uani 1 1 d . . . . .
H95A H -0.4539 0.2388 0.6015 0.113 Uiso 1 1 calc GR . . . .
H95B H -0.4793 0.1913 0.6090 0.113 Uiso 1 1 calc GR . . . .
H95C H -0.5444 0.2214 0.5785 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.2788(3) 0.23696(16) 0.42637(19) 0.0784(12) Uani 1 1 d . . . . .
H41A H 0.2735 0.2529 0.3952 0.118 Uiso 1 1 calc GR . . . .
H41B H 0.3248 0.2161 0.4230 0.118 Uiso 1 1 calc GR . . . .
H41C H 0.2941 0.2555 0.4543 0.118 Uiso 1 1 calc GR . . . .
C84 C -0.3214(3) 0.40624(14) 0.71861(17) 0.0769(13) Uani 1 1 d . . . . .
H84A H -0.3786 0.3966 0.7302 0.115 Uiso 1 1 calc GR . . . .
H84B H -0.3249 0.4358 0.7108 0.115 Uiso 1 1 calc GR . . . .
H84C H -0.2769 0.4017 0.7451 0.115 Uiso 1 1 calc GR . . . .
C75 C -0.4315(3) 0.09200(15) 0.68166(16) 0.0696(10) Uani 1 1 d . . . . .
H75A H -0.4140 0.0876 0.7169 0.104 Uiso 1 1 calc GR . . . .
H75B H -0.4364 0.0653 0.6646 0.104 Uiso 1 1 calc GR . . . .
H75C H -0.4883 0.1062 0.6800 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.0190(3) 0.44269(15) 0.77782(19) 0.0754(11) Uani 1 1 d . . . . .
H12A H -0.0210 0.4647 0.7669 0.113 Uiso 1 1 calc GR . . . .
H12B H 0.0771 0.4544 0.7853 0.113 Uiso 1 1 calc GR . . . .
H12C H -0.0037 0.4295 0.8081 0.113 Uiso 1 1 calc GR . . . .
C89 C -0.3255(3) 0.37058(17) 0.50818(16) 0.0785(12) Uani 1 1 d . . . . .
H89A H -0.3415 0.3994 0.5141 0.118 Uiso 1 1 calc GR . . . .
H89B H -0.3740 0.3526 0.5179 0.118 Uiso 1 1 calc GR . . . .
H89C H -0.3135 0.3666 0.4725 0.118 Uiso 1 1 calc GR . . . .
C34 C 0.3391(4) 0.1382(2) 0.6227(3) 0.0635(15) Uani 0.63 1 d D . P A 1
H34A H 0.3228 0.1090 0.6247 0.095 Uiso 0.63 1 calc GR . P A 1
H34B H 0.3651 0.1471 0.6549 0.095 Uiso 0.63 1 calc GR . P A 1
H34C H 0.3818 0.1420 0.5960 0.095 Uiso 0.63 1 calc GR . P A 1
C32A C 0.2404(7) 0.1513(4) 0.6114(2) 0.045(3) Uani 0.37 1 d D . P A 2
H32A H 0.2454 0.1206 0.6142 0.055 Uiso 0.37 1 calc R . P A 2
C34A C 0.1620(7) 0.1641(5) 0.6431(7) 0.046(3) Uani 0.37 1 d D . P A 2
H34D H 0.1495 0.1935 0.6377 0.069 Uiso 0.37 1 calc GR . P A 2
H34E H 0.1760 0.1594 0.6787 0.069 Uiso 0.37 1 calc GR . P A 2
H34F H 0.1105 0.1477 0.6332 0.069 Uiso 0.37 1 calc GR . P A 2
C33A C 0.3277(6) 0.1692(4) 0.6311(5) 0.075(3) Uani 0.37 1 d D . P A 2
H33D H 0.3747 0.1620 0.6081 0.112 Uiso 0.37 1 calc GR . P A 2
H33E H 0.3413 0.1578 0.6645 0.112 Uiso 0.37 1 calc GR . P A 2
H33F H 0.3229 0.1993 0.6335 0.112 Uiso 0.37 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au2 C90 2.043(3) . ?
Au2 C79 2.054(3) . ?
Au1 C42 2.046(3) . ?
Au1 C31 2.058(3) . ?
Al2 N8 1.849(2) . ?
Al2 N7 1.851(2) . ?
Al2 N11 1.903(2) . ?
Al2 N12 1.893(2) . ?
Si3 N7 1.742(2) . ?
Si3 C61 1.886(3) . ?
Si3 C63 1.889(3) . ?
Si3 C62 1.885(3) . ?
Si1 N1 1.744(2) . ?
Si1 C13 1.883(3) . ?
Si1 C14 1.874(3) . ?
Si1 C15 1.902(3) . ?
Al1 N1 1.849(2) . ?
Al1 N2 1.839(2) . ?
Al1 N6 1.904(2) . ?
Al1 N5 1.913(2) . ?
Si4 N8 1.743(2) . ?
Si4 C64 1.894(3) . ?
Si4 C65 1.875(3) . ?
Si4 C66 1.895(3) . ?
Si2 N2 1.744(2) . ?
Si2 C17 1.887(3) . ?
Si2 C18 1.896(3) . ?
Si2 C16 1.881(3) . ?
N8 C67 1.443(3) . ?
N7 C49 1.448(3) . ?
N11 C90 1.353(3) . ?
N11 C91 1.460(3) . ?
N1 C1 1.445(3) . ?
N12 C90 1.347(3) . ?
N12 C94 1.468(3) . ?
N10 C79 1.340(4) . ?
N10 C85 1.382(4) . ?
N10 C87 1.469(4) . ?
N2 C19 1.441(3) . ?
N6 C42 1.335(3) . ?
N6 C46 1.464(3) . ?
N4 C31 1.348(4) . ?
N4 C37 1.389(4) . ?
N4 C39 1.469(5) . ?
N5 C42 1.364(4) . ?
N5 C43 1.455(4) . ?
N9 C79 1.339(4) . ?
N9 C83 1.391(4) . ?
N9 C80 1.480(5) . ?
N3 C31 1.346(4) . ?
N3 C35 1.388(4) . ?
N3 C32 1.491(5) . ?
N3 C32A 1.495(6) . ?
C67 C72 1.416(4) . ?
C67 C68 1.413(4) . ?
C49 C54 1.401(4) . ?
C49 C50 1.421(4) . ?
C54 C58 1.516(4) . ?
C54 C53 1.400(4) . ?
C58 H58 0.9800 . ?
C58 C59 1.534(4) . ?
C58 C60 1.531(4) . ?
C35 C37 1.340(5) . ?
C35 C36 1.504(5) . ?
C91 H91 0.9800 . ?
C91 C93 1.511(4) . ?
C91 C92 1.526(4) . ?
C2 C1 1.412(4) . ?
C2 C7 1.517(4) . ?
C2 C3 1.402(4) . ?
C1 C6 1.413(4) . ?
C72 C76 1.513(4) . ?
C72 C71 1.397(4) . ?
C37 C38 1.498(4) . ?
C20 C19 1.417(4) . ?
C20 C25 1.534(5) . ?
C20 C21 1.394(5) . ?
C19 C24 1.405(4) . ?
C50 C55 1.517(4) . ?
C50 C51 1.395(4) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.537(5) . ?
C85 C83 1.340(6) . ?
C85 C86 1.492(5) . ?
C76 H76 0.9800 . ?
C76 C78 1.534(4) . ?
C76 C77 1.531(4) . ?
C6 C5 1.402(5) . ?
C6 C10 1.516(5) . ?
C53 H53 0.9300 . ?
C53 C52 1.378(5) . ?
C68 C69 1.399(4) . ?
C68 C73 1.522(4) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.529(4) . ?
C43 C45 1.510(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.522(5) . ?
C25 C27 1.538(4) . ?
C7 H7 0.9800 . ?
C7 C9 1.537(4) . ?
C7 C8 1.532(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C24 C28 1.511(4) . ?
C24 C23 1.401(4) . ?
C46 H46 0.9800 . ?
C46 C48 1.523(4) . ?
C46 C47 1.529(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C71 H71 0.9300 . ?
C71 C70 1.366(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C94 H94 0.9800 . ?
C94 C96 1.530(5) . ?
C94 C95 1.498(6) . ?
C39 H39 0.9800 . ?
C39 C40 1.518(5) . ?
C39 C41 1.526(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C87 H87 0.9800 . ?
C87 C88 1.522(5) . ?
C87 C89 1.511(6) . ?
C83 C84 1.496(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C57 1.521(6) . ?
C55 C56 1.547(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.555(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.371(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.522(5) . ?
C28 C30 1.548(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C70 H70 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C73 H73 0.9800 . ?
C73 C74 1.529(5) . ?
C73 C75 1.542(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.370(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C52 H52 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C80 H80 0.9800 . ?
C80 C82 1.512(5) . ?
C80 C81 1.509(6) . ?
C5 H5 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.365(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 H22 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.543(5) . ?
C10 C12 1.530(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.499(6) . ?
C32 C34 1.503(6) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32A H32A 0.9800 . ?
C32A C34A 1.502(7) . ?
C32A C33A 1.504(7) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?

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
C90 Au2 C79 177.87(11) . . ?
C42 Au1 C31 179.41(12) . . ?
N8 Al2 N7 110.06(10) . . ?
N8 Al2 N11 114.03(10) . . ?
N8 Al2 N12 124.20(10) . . ?
N7 Al2 N11 123.41(10) . . ?
N7 Al2 N12 110.55(10) . . ?
N12 Al2 N11 70.49(9) . . ?
N7 Si3 C61 113.88(12) . . ?
N7 Si3 C63 112.44(12) . . ?
N7 Si3 C62 110.53(14) . . ?
C61 Si3 C63 105.88(15) . . ?
C62 Si3 C61 104.19(16) . . ?
C62 Si3 C63 109.48(15) . . ?
N1 Si1 C13 113.21(13) . . ?
N1 Si1 C14 110.79(13) . . ?
N1 Si1 C15 112.26(13) . . ?
C13 Si1 C15 105.93(15) . . ?
C14 Si1 C13 104.02(16) . . ?
C14 Si1 C15 110.22(16) . . ?
N1 Al1 N6 111.62(10) . . ?
N1 Al1 N5 123.61(10) . . ?
N2 Al1 N1 110.37(10) . . ?
N2 Al1 N6 123.65(10) . . ?
N2 Al1 N5 113.24(10) . . ?
N6 Al1 N5 69.98(10) . . ?
N8 Si4 C64 112.85(12) . . ?
N8 Si4 C65 111.15(14) . . ?
N8 Si4 C66 112.07(14) . . ?
C64 Si4 C66 106.99(16) . . ?
C65 Si4 C64 108.56(16) . . ?
C65 Si4 C66 104.80(17) . . ?
N2 Si2 C17 110.51(14) . . ?
N2 Si2 C18 112.02(14) . . ?
N2 Si2 C16 113.03(13) . . ?
C17 Si2 C18 105.37(17) . . ?
C16 Si2 C17 108.79(17) . . ?
C16 Si2 C18 106.75(17) . . ?
Si4 N8 Al2 119.23(12) . . ?
C67 N8 Al2 122.35(16) . . ?
C67 N8 Si4 116.25(16) . . ?
Si3 N7 Al2 121.86(12) . . ?
C49 N7 Al2 119.88(17) . . ?
C49 N7 Si3 116.76(17) . . ?
C90 N11 Al2 90.19(15) . . ?
C90 N11 C91 120.7(2) . . ?
C91 N11 Al2 149.05(18) . . ?
Si1 N1 Al1 122.80(12) . . ?
C1 N1 Si1 115.57(17) . . ?
C1 N1 Al1 120.35(16) . . ?
C90 N12 Al2 90.79(16) . . ?
C90 N12 C94 124.4(2) . . ?
C94 N12 Al2 144.1(2) . . ?
C79 N10 C85 110.6(3) . . ?
C79 N10 C87 121.5(3) . . ?
C85 N10 C87 127.8(3) . . ?
Si2 N2 Al1 120.00(12) . . ?
C19 N2 Al1 122.28(18) . . ?
C19 N2 Si2 115.88(17) . . ?
C42 N6 Al1 91.44(17) . . ?
C42 N6 C46 124.2(2) . . ?
C46 N6 Al1 143.64(19) . . ?
C31 N4 C37 110.2(3) . . ?
C31 N4 C39 126.3(3) . . ?
C37 N4 C39 123.2(3) . . ?
C42 N5 Al1 90.16(16) . . ?
C42 N5 C43 120.7(2) . . ?
C43 N5 Al1 149.0(2) . . ?
C79 N9 C83 110.0(3) . . ?
C79 N9 C80 125.8(3) . . ?
C83 N9 C80 124.1(3) . . ?
C31 N3 C35 110.0(3) . . ?
C31 N3 C32 117.6(4) . . ?
C31 N3 C32A 132.3(6) . . ?
C35 N3 C32 132.2(4) . . ?
C35 N3 C32A 117.0(6) . . ?
N6 C42 Au1 129.0(2) . . ?
N6 C42 N5 108.4(2) . . ?
N5 C42 Au1 122.61(19) . . ?
C72 C67 N8 120.6(2) . . ?
C68 C67 N8 121.7(2) . . ?
C68 C67 C72 117.7(2) . . ?
N11 C90 Au2 124.47(18) . . ?
N12 C90 Au2 127.02(19) . . ?
N12 C90 N11 108.5(2) . . ?
C54 C49 N7 121.2(2) . . ?
C54 C49 C50 118.5(2) . . ?
C50 C49 N7 120.3(2) . . ?
N10 C79 Au2 125.5(2) . . ?
N9 C79 Au2 128.4(2) . . ?
N9 C79 N10 105.9(3) . . ?
C49 C54 C58 123.3(2) . . ?
C53 C54 C49 120.0(3) . . ?
C53 C54 C58 116.7(3) . . ?
N4 C31 Au1 128.0(2) . . ?
N3 C31 Au1 126.0(2) . . ?
N3 C31 N4 105.9(2) . . ?
C54 C58 H58 107.8 . . ?
C54 C58 C59 112.8(3) . . ?
C54 C58 C60 110.5(2) . . ?
C59 C58 H58 107.8 . . ?
C60 C58 H58 107.8 . . ?
C60 C58 C59 110.0(3) . . ?
N3 C35 C36 124.2(3) . . ?
C37 C35 N3 107.2(3) . . ?
C37 C35 C36 128.6(3) . . ?
N11 C91 H91 107.6 . . ?
N11 C91 C93 110.6(2) . . ?
N11 C91 C92 111.4(2) . . ?
C93 C91 H91 107.6 . . ?
C93 C91 C92 111.8(2) . . ?
C92 C91 H91 107.6 . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 116.8(3) . . ?
C2 C1 N1 120.7(2) . . ?
C2 C1 C6 118.6(3) . . ?
C6 C1 N1 120.7(3) . . ?
C67 C72 C76 122.9(2) . . ?
C71 C72 C67 120.1(3) . . ?
C71 C72 C76 117.0(3) . . ?
N4 C37 C38 122.9(3) . . ?
C35 C37 N4 106.7(3) . . ?
C35 C37 C38 130.3(3) . . ?
C19 C20 C25 124.0(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 C25 116.6(3) . . ?
C20 C19 N2 121.0(3) . . ?
C24 C19 N2 120.8(3) . . ?
C24 C19 C20 118.1(3) . . ?
C49 C50 C55 123.6(3) . . ?
C51 C50 C49 119.0(3) . . ?
C51 C50 C55 117.4(3) . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si3 C63 H63A 107.8 . . ?
Si3 C63 H63B 107.8 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 Si3 118.1(2) . . ?
C64 C63 H63A 107.8 . . ?
C64 C63 H63B 107.8 . . ?
N10 C85 C86 125.0(4) . . ?
C83 C85 N10 106.6(3) . . ?
C83 C85 C86 128.3(3) . . ?
C72 C76 H76 107.6 . . ?
C72 C76 C78 112.0(3) . . ?
C72 C76 C77 112.9(3) . . ?
C78 C76 H76 107.6 . . ?
C77 C76 H76 107.6 . . ?
C77 C76 C78 108.8(3) . . ?
C1 C6 C10 123.1(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C10 117.5(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C67 C68 C73 123.3(3) . . ?
C69 C68 C67 119.6(3) . . ?
C69 C68 C73 117.1(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N5 C43 H43 107.7 . . ?
N5 C43 C44 111.9(2) . . ?
N5 C43 C45 110.5(3) . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C45 C43 C44 111.1(3) . . ?
C20 C25 H25 108.4 . . ?
C20 C25 C27 110.2(3) . . ?
C26 C25 C20 111.2(3) . . ?
C26 C25 H25 108.4 . . ?
C26 C25 C27 110.3(3) . . ?
C27 C25 H25 108.4 . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C9 110.8(3) . . ?
C2 C7 C8 112.9(3) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.0(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C19 C24 C28 122.7(3) . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 C28 117.5(3) . . ?
N6 C46 H46 105.6 . . ?
N6 C46 C48 115.5(3) . . ?
N6 C46 C47 112.9(2) . . ?
C48 C46 H46 105.6 . . ?
C48 C46 C47 110.6(3) . . ?
C47 C46 H46 105.6 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C72 C71 H71 119.2 . . ?
C70 C71 C72 121.6(3) . . ?
C70 C71 H71 119.2 . . ?
Si3 C62 H62A 109.5 . . ?
Si3 C62 H62B 109.5 . . ?
Si3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si4 C64 H64A 107.6 . . ?
Si4 C64 H64B 107.6 . . ?
C63 C64 Si4 118.81(19) . . ?
C63 C64 H64A 107.6 . . ?
C63 C64 H64B 107.6 . . ?
H64A C64 H64B 107.0 . . ?
N12 C94 H94 105.1 . . ?
N12 C94 C96 112.8(3) . . ?
N12 C94 C95 115.6(3) . . ?
C96 C94 H94 105.1 . . ?
C95 C94 H94 105.1 . . ?
C95 C94 C96 111.9(3) . . ?
N4 C39 H39 107.3 . . ?
N4 C39 C40 112.5(3) . . ?
N4 C39 C41 109.9(3) . . ?
C40 C39 H39 107.3 . . ?
C40 C39 C41 112.3(3) . . ?
C41 C39 H39 107.3 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N10 C87 H87 106.8 . . ?
N10 C87 C88 112.2(3) . . ?
N10 C87 C89 110.9(3) . . ?
C88 C87 H87 106.8 . . ?
C89 C87 H87 106.8 . . ?
C89 C87 C88 112.9(3) . . ?
N9 C83 C84 122.9(4) . . ?
C85 C83 N9 106.9(3) . . ?
C85 C83 C84 130.2(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C55 H55 107.8 . . ?
C50 C55 C57 111.2(3) . . ?
C50 C55 C56 112.7(3) . . ?
C57 C55 H55 107.8 . . ?
C57 C55 C56 109.4(3) . . ?
C56 C55 H55 107.8 . . ?
Si1 C15 H15A 107.6 . . ?
Si1 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 Si1 119.0(2) . . ?
C16 C15 H15A 107.6 . . ?
C16 C15 H15B 107.6 . . ?
C68 C69 H69 119.0 . . ?
C70 C69 C68 122.0(3) . . ?
C70 C69 H69 119.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 113.7(3) . . ?
C24 C28 C30 111.8(3) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 107.9(3) . . ?
C30 C28 H28 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C71 C70 C69 119.0(3) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C68 C73 H73 108.3 . . ?
C68 C73 C74 111.3(3) . . ?
C68 C73 C75 110.4(3) . . ?
C74 C73 H73 108.3 . . ?
C74 C73 C75 110.1(3) . . ?
C75 C73 H73 108.3 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(3) . . ?
C52 C51 H51 118.9 . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 118.9(3) . . ?
C51 C52 H52 120.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 . . ?
N9 C80 H80 107.1 . . ?
N9 C80 C82 110.4(3) . . ?
N9 C80 C81 112.8(3) . . ?
C82 C80 H80 107.1 . . ?
C81 C80 H80 107.1 . . ?
C81 C80 C82 112.0(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
Si2 C16 H16A 107.5 . . ?
Si2 C16 H16B 107.5 . . ?
C15 C16 Si2 119.2(2) . . ?
C15 C16 H16A 107.5 . . ?
C15 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C11 112.2(3) . . ?
C6 C10 C12 112.3(3) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.6(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C32 H32 107.9 . . ?
N3 C32 C33 108.4(8) . . ?
N3 C32 C34 110.9(5) . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C34 C32 C33 113.6(6) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C32A H32A 106.7 . . ?
C34A C32A N3 115.1(11) . . ?
C34A C32A H32A 106.7 . . ?
C34A C32A C33A 112.8(8) . . ?
C33A C32A N3 108.4(7) . . ?
C33A C32A H32A 106.7 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

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
Al2 N8 C67 C72 -103.2(3) . . . . ?
Al2 N8 C67 C68 78.9(3) . . . . ?
Al2 N7 C49 C54 80.4(3) . . . . ?
Al2 N7 C49 C50 -100.4(3) . . . . ?
Al2 N11 C90 Au2 -178.43(16) . . . . ?
Al2 N11 C90 N12 1.4(2) . . . . ?
Al2 N11 C91 C93 40.2(5) . . . . ?
Al2 N11 C91 C92 -84.7(4) . . . . ?
Al2 N12 C90 Au2 178.42(16) . . . . ?
Al2 N12 C90 N11 -1.4(2) . . . . ?
Al2 N12 C94 C96 -102.9(4) . . . . ?
Al2 N12 C94 C95 126.6(4) . . . . ?
Si3 N7 C49 C54 -85.9(3) . . . . ?
Si3 N7 C49 C50 93.3(3) . . . . ?
Si3 C63 C64 Si4 -74.6(3) . . . . ?
Si1 N1 C1 C2 -87.2(3) . . . . ?
Si1 N1 C1 C6 91.0(3) . . . . ?
Si1 C15 C16 Si2 -73.2(3) . . . . ?
Al1 N1 C1 C2 80.2(3) . . . . ?
Al1 N1 C1 C6 -101.5(3) . . . . ?
Al1 N2 C19 C20 81.4(3) . . . . ?
Al1 N2 C19 C24 -100.0(3) . . . . ?
Al1 N6 C42 Au1 179.40(18) . . . . ?
Al1 N6 C42 N5 -1.3(2) . . . . ?
Al1 N6 C46 C48 130.5(3) . . . . ?
Al1 N6 C46 C47 -100.8(4) . . . . ?
Al1 N5 C42 Au1 -179.35(15) . . . . ?
Al1 N5 C42 N6 1.3(2) . . . . ?
Al1 N5 C43 C44 -87.3(4) . . . . ?
Al1 N5 C43 C45 37.1(5) . . . . ?
Si4 N8 C67 C72 93.7(3) . . . . ?
Si4 N8 C67 C68 -84.2(3) . . . . ?
Si2 N2 C19 C20 -83.2(3) . . . . ?
Si2 N2 C19 C24 95.4(3) . . . . ?
N8 Al2 N7 Si3 -43.64(16) . . . . ?
N8 Al2 N7 C49 150.77(18) . . . . ?
N8 Al2 N12 C90 107.35(17) . . . . ?
N8 Al2 N12 C94 -83.6(4) . . . . ?
N8 Si4 C64 C63 19.2(3) . . . . ?
N8 C67 C72 C76 3.4(4) . . . . ?
N8 C67 C72 C71 -176.1(2) . . . . ?
N8 C67 C68 C69 176.1(3) . . . . ?
N8 C67 C68 C73 -3.6(4) . . . . ?
N7 Al2 N8 Si4 -46.59(16) . . . . ?
N7 Al2 N8 C67 150.81(19) . . . . ?
N7 Al2 N12 C90 -118.41(16) . . . . ?
N7 Al2 N12 C94 50.6(4) . . . . ?
N7 Si3 C63 C64 20.7(3) . . . . ?
N7 C49 C54 C58 -1.7(4) . . . . ?
N7 C49 C54 C53 177.9(3) . . . . ?
N7 C49 C50 C55 1.8(5) . . . . ?
N7 C49 C50 C51 -177.8(3) . . . . ?
N11 Al2 N8 Si4 169.85(12) . . . . ?
N11 Al2 N8 C67 7.2(2) . . . . ?
N11 Al2 N7 Si3 95.84(15) . . . . ?
N11 Al2 N7 C49 -69.8(2) . . . . ?
N11 Al2 N12 C90 1.00(15) . . . . ?
N11 Al2 N12 C94 170.0(4) . . . . ?
N1 Al1 N2 Si2 -47.30(17) . . . . ?
N1 Al1 N2 C19 148.7(2) . . . . ?
N1 C1 C6 C5 -176.0(3) . . . . ?
N1 C1 C6 C10 4.5(4) . . . . ?
N12 Al2 N8 Si4 87.85(16) . . . . ?
N12 Al2 N8 C67 -74.8(2) . . . . ?
N12 Al2 N7 Si3 175.47(12) . . . . ?
N12 Al2 N7 C49 9.9(2) . . . . ?
N10 C85 C83 N9 0.4(4) . . . . ?
N10 C85 C83 C84 -177.5(4) . . . . ?
N2 Al1 N1 Si1 -42.38(17) . . . . ?
N2 Al1 N1 C1 151.11(19) . . . . ?
N2 Si2 C16 C15 18.5(3) . . . . ?
N2 C19 C24 C28 1.3(5) . . . . ?
N2 C19 C24 C23 -177.9(3) . . . . ?
N6 Al1 N1 Si1 176.09(13) . . . . ?
N6 Al1 N1 C1 9.6(2) . . . . ?
N6 Al1 N2 Si2 88.69(17) . . . . ?
N6 Al1 N2 C19 -75.3(2) . . . . ?
N5 Al1 N1 Si1 96.39(16) . . . . ?
N5 Al1 N1 C1 -70.1(2) . . . . ?
N5 Al1 N2 Si2 169.38(13) . . . . ?
N5 Al1 N2 C19 5.4(2) . . . . ?
N3 C35 C37 N4 0.1(3) . . . . ?
N3 C35 C37 C38 -179.6(3) . . . . ?
C42 N6 C46 C48 -62.8(4) . . . . ?
C42 N6 C46 C47 65.9(4) . . . . ?
C42 N5 C43 C44 87.5(3) . . . . ?
C42 N5 C43 C45 -148.1(3) . . . . ?
C67 C72 C76 C78 -104.8(3) . . . . ?
C67 C72 C76 C77 132.0(3) . . . . ?
C67 C72 C71 C70 -0.9(5) . . . . ?
C67 C68 C69 C70 0.9(5) . . . . ?
C67 C68 C73 C74 -122.1(3) . . . . ?
C67 C68 C73 C75 115.4(3) . . . . ?
C90 N11 C91 C93 -144.9(3) . . . . ?
C90 N11 C91 C92 90.2(3) . . . . ?
C90 N12 C94 C96 63.8(4) . . . . ?
C90 N12 C94 C95 -66.7(4) . . . . ?
C49 C54 C58 C59 -124.0(3) . . . . ?
C49 C54 C58 C60 112.5(3) . . . . ?
C49 C54 C53 C52 0.3(5) . . . . ?
C49 C50 C55 C57 -105.5(4) . . . . ?
C49 C50 C55 C56 131.2(4) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C79 N10 C85 C83 0.6(4) . . . . ?
C79 N10 C85 C86 177.5(3) . . . . ?
C79 N10 C87 C88 -130.7(3) . . . . ?
C79 N10 C87 C89 102.0(4) . . . . ?
C79 N9 C83 C85 -1.3(4) . . . . ?
C79 N9 C83 C84 176.8(3) . . . . ?
C79 N9 C80 C82 63.5(5) . . . . ?
C79 N9 C80 C81 -62.5(5) . . . . ?
C54 C49 C50 C55 -178.9(3) . . . . ?
C54 C49 C50 C51 1.5(5) . . . . ?
C54 C53 C52 C51 0.8(6) . . . . ?
C31 N4 C37 C35 -0.3(4) . . . . ?
C31 N4 C37 C38 179.5(3) . . . . ?
C31 N4 C39 C40 -58.1(4) . . . . ?
C31 N4 C39 C41 67.8(4) . . . . ?
C31 N3 C35 C37 0.1(4) . . . . ?
C31 N3 C35 C36 177.3(3) . . . . ?
C31 N3 C32 C33 104.9(7) . . . . ?
C31 N3 C32 C34 -129.7(5) . . . . ?
C31 N3 C32A C34A 56.9(11) . . . . ?
C31 N3 C32A C33A -70.5(11) . . . . ?
C58 C54 C53 C52 179.8(3) . . . . ?
C35 N3 C31 Au1 176.7(2) . . . . ?
C35 N3 C31 N4 -0.2(3) . . . . ?
C35 N3 C32 C33 -79.4(8) . . . . ?
C35 N3 C32 C34 46.0(8) . . . . ?
C35 N3 C32A C34A -112.6(10) . . . . ?
C35 N3 C32A C33A 120.0(8) . . . . ?
C91 N11 C90 Au2 4.2(3) . . . . ?
C91 N11 C90 N12 -176.0(2) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C2 C1 C6 C10 -177.2(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C1 C2 C7 C9 114.4(3) . . . . ?
C1 C2 C7 C8 -121.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C6 C5 C4 -1.5(5) . . . . ?
C1 C6 C10 C11 127.8(3) . . . . ?
C1 C6 C10 C12 -108.2(4) . . . . ?
C72 C67 C68 C69 -1.9(4) . . . . ?
C72 C67 C68 C73 178.4(3) . . . . ?
C72 C71 C70 C69 -0.2(5) . . . . ?
C37 N4 C31 Au1 -176.5(2) . . . . ?
C37 N4 C31 N3 0.3(4) . . . . ?
C37 N4 C39 C40 129.2(3) . . . . ?
C37 N4 C39 C41 -104.8(4) . . . . ?
C20 C19 C24 C28 179.9(3) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C19 C20 C25 C26 -122.3(3) . . . . ?
C19 C20 C25 C27 115.2(4) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C19 C24 C28 C29 136.6(3) . . . . ?
C19 C24 C28 C30 -101.0(4) . . . . ?
C19 C24 C23 C22 0.7(6) . . . . ?
C50 C49 C54 C58 179.1(3) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
C50 C51 C52 C53 -0.7(7) . . . . ?
C61 Si3 N7 Al2 -58.37(19) . . . . ?
C61 Si3 N7 C49 107.6(2) . . . . ?
C61 Si3 C63 C64 145.7(2) . . . . ?
C63 Si3 N7 Al2 62.07(17) . . . . ?
C63 Si3 N7 C49 -131.92(19) . . . . ?
C85 N10 C79 Au2 174.3(2) . . . . ?
C85 N10 C79 N9 -1.3(4) . . . . ?
C85 N10 C87 C88 54.8(5) . . . . ?
C85 N10 C87 C89 -72.4(4) . . . . ?
C76 C72 C71 C70 179.6(3) . . . . ?
C53 C54 C58 C59 56.4(4) . . . . ?
C53 C54 C58 C60 -67.1(4) . . . . ?
C68 C67 C72 C76 -178.6(3) . . . . ?
C68 C67 C72 C71 1.9(4) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C43 N5 C42 Au1 3.4(3) . . . . ?
C43 N5 C42 N6 -176.0(2) . . . . ?
C25 C20 C19 N2 -4.0(5) . . . . ?
C25 C20 C19 C24 177.4(3) . . . . ?
C25 C20 C21 C22 -177.6(4) . . . . ?
C7 C2 C1 N1 -3.1(4) . . . . ?
C7 C2 C1 C6 178.6(3) . . . . ?
C7 C2 C3 C4 179.8(3) . . . . ?
C24 C23 C22 C21 -0.9(7) . . . . ?
C46 N6 C42 Au1 7.2(4) . . . . ?
C46 N6 C42 N5 -173.5(2) . . . . ?
C13 Si1 N1 Al1 -59.45(19) . . . . ?
C13 Si1 N1 C1 107.7(2) . . . . ?
C71 C72 C76 C78 74.6(4) . . . . ?
C71 C72 C76 C77 -48.6(4) . . . . ?
C62 Si3 N7 Al2 -175.25(15) . . . . ?
C62 Si3 N7 C49 -9.2(2) . . . . ?
C62 Si3 C63 C64 -102.5(2) . . . . ?
C64 Si4 N8 Al2 64.37(17) . . . . ?
C64 Si4 N8 C67 -131.99(19) . . . . ?
C94 N12 C90 Au2 6.2(4) . . . . ?
C94 N12 C90 N11 -173.6(2) . . . . ?
C39 N4 C31 Au1 10.1(5) . . . . ?
C39 N4 C31 N3 -173.1(3) . . . . ?
C39 N4 C37 C35 173.4(3) . . . . ?
C39 N4 C37 C38 -6.8(5) . . . . ?
C14 Si1 N1 Al1 -175.86(17) . . . . ?
C14 Si1 N1 C1 -8.8(2) . . . . ?
C87 N10 C79 Au2 -1.0(4) . . . . ?
C87 N10 C79 N9 -176.6(3) . . . . ?
C87 N10 C85 C83 175.5(3) . . . . ?
C87 N10 C85 C86 -7.6(5) . . . . ?
C83 N9 C79 Au2 -173.8(2) . . . . ?
C83 N9 C79 N10 1.6(4) . . . . ?
C83 N9 C80 C82 -112.2(4) . . . . ?
C83 N9 C80 C81 121.7(4) . . . . ?
C3 C2 C1 N1 176.8(3) . . . . ?
C3 C2 C1 C6 -1.5(4) . . . . ?
C3 C2 C7 C9 -65.6(4) . . . . ?
C3 C2 C7 C8 58.3(4) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C55 C50 C51 C52 179.9(4) . . . . ?
C15 Si1 N1 Al1 60.44(18) . . . . ?
C15 Si1 N1 C1 -132.5(2) . . . . ?
C69 C68 C73 C74 58.2(4) . . . . ?
C69 C68 C73 C75 -64.3(4) . . . . ?
C17 Si2 N2 Al1 -173.43(17) . . . . ?
C17 Si2 N2 C19 -8.5(3) . . . . ?
C17 Si2 C16 C15 -104.6(3) . . . . ?
C28 C24 C23 C22 -178.6(4) . . . . ?
C36 C35 C37 N4 -177.0(3) . . . . ?
C36 C35 C37 C38 3.3(6) . . . . ?
C73 C68 C69 C70 -179.4(3) . . . . ?
C21 C20 C19 N2 176.9(3) . . . . ?
C21 C20 C19 C24 -1.7(5) . . . . ?
C21 C20 C25 C26 56.9(4) . . . . ?
C21 C20 C25 C27 -65.7(4) . . . . ?
C51 C50 C55 C57 74.1(4) . . . . ?
C51 C50 C55 C56 -49.2(5) . . . . ?
C65 Si4 N8 Al2 -173.40(17) . . . . ?
C65 Si4 N8 C67 -9.8(2) . . . . ?
C65 Si4 C64 C63 -104.5(3) . . . . ?
C66 Si4 N8 Al2 -56.50(19) . . . . ?
C66 Si4 N8 C67 107.1(2) . . . . ?
C66 Si4 C64 C63 142.9(2) . . . . ?
C86 C85 C83 N9 -176.4(3) . . . . ?
C86 C85 C83 C84 5.7(6) . . . . ?
C18 Si2 N2 Al1 -56.3(2) . . . . ?
C18 Si2 N2 C19 108.7(2) . . . . ?
C18 Si2 C16 C15 142.1(3) . . . . ?
C80 N9 C79 Au2 9.9(5) . . . . ?
C80 N9 C79 N10 -174.7(3) . . . . ?
C80 N9 C83 C85 175.1(3) . . . . ?
C80 N9 C83 C84 -6.8(5) . . . . ?
C5 C6 C10 C11 -51.7(4) . . . . ?
C5 C6 C10 C12 72.3(4) . . . . ?
C23 C24 C28 C29 -44.2(5) . . . . ?
C23 C24 C28 C30 78.3(4) . . . . ?
C16 Si2 N2 Al1 64.38(19) . . . . ?
C16 Si2 N2 C19 -130.7(2) . . . . ?
C10 C6 C5 C4 178.0(4) . . . . ?
C32 N3 C31 Au1 -6.8(5) . . . . ?
C32 N3 C31 N4 176.4(4) . . . . ?
C32 N3 C35 C37 -175.8(5) . . . . ?
C32 N3 C35 C36 1.5(6) . . . . ?
C32 N3 C32A C34A 98(3) . . . . ?
C32 N3 C32A C33A -29.6(15) . . . . ?
C32A N3 C31 Au1 6.7(7) . . . . ?
C32A N3 C31 N4 -170.2(5) . . . . ?
C32A N3 C35 C37 171.8(5) . . . . ?
C32A N3 C35 C36 -10.9(6) . . . . ?
C32A N3 C32 C33 -42(2) . . . . ?
C32A N3 C32 C34 83(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.026 -0.113 0.205 762.2 162.9 ?
2 -0.008 0.113 0.795 762.2 165.8 ?
3 0.088 0.387 0.295 762.2 167.6 ?
4 -0.412 0.613 0.705 762.2 161.1 ?


#===end
