# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2085387'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;

#Added by publCIF




_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_2                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        105 Ang**3
RESPONSE: This compound was crystallised from a solution of dry n-hexane. The
 void in the crystal lattice is not large enough to fit a molecule of n-hexane.
 Furthermore, the void does not contain considerable unassigned electron
 density, therefore we believe the void in this lattice is real.  
;
_publcif_datablock.id            {a5ad1bca-5f95-47d0-b18f-edeabdbe7297}
_audit_creation_date             2021-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_vrf_PLAT601_270cmjh18_a         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of 105 Ang**3
RESPONSE: This compound was crystallised from a solution of dry 
n-hexane. The void in the crystal lattice is not large enough to
fit a molecule of n-hexane. Furthermore, the void does not contain
considerable unassigned electron density, therefore we believe the
void in this lattice is real. 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H124 Al2 Cu K N4 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C97 H131 Al2 Cu K N4 O2'
_chemical_formula_weight         1541.65
_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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8390(3)
_cell_length_b                   18.1142(3)
_cell_length_c                   22.4774(5)
_cell_angle_alpha                97.788(2)
_cell_angle_beta                 101.490(2)
_cell_angle_gamma                107.207(2)
_cell_volume                     4786.76(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.147
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15976
_reflns_number_total             19763
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         19763
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1098P)²+1.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1750
_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. Restrained distances
 C14-C15 = C14-C16 = C14-C17
 1.53 with sigma of 0.008
 C14-C15A = C14-C16A = C14-C17A
 1.53 with sigma of 0.008
 C45-C46 = C45-C47
 1.53 with sigma of 0.008
 C45A-C46A = C45A-C47A
 1.53 with sigma of 0.008
 C67-C68 = C67-C69 = C67-C70
 1.53 with sigma of 0.008
 C67-C68A = C67-C69A = C67-C70A
 1.53 with sigma of 0.008
 C95-C96 = C96-C97 = C97-C98 = C98-C99 = C99-C100
 1.53 with sigma of 0.008
 C15-C16 = C16-C17 = C17-C15
 2.5 with sigma of 0.008
 C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
 C46-C47
 2.5 with sigma of 0.008
 C46A-C47A
 2.5 with sigma of 0.008
 C68-C69 = C69-C70 = C70-C68
 2.5 with sigma of 0.008
 C68A-C69A = C69A-C70A = C70A-C68A
 2.5 with sigma of 0.008
 C95-C97 = C96-C98 = C97-C99 = C98-C100
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C45 \\sim C46 \\sim C47: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C45A \\sim C46A \\sim C47A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C67 \\sim C68A \\sim C69A \\sim C70A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C79)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=
 Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(3)
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(3)
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(4)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
 Fixed Sof: C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5)
 H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45), C77(H77), C80(H80), C89(H89),
 C92(H92), C30A(H30A), C45A(H45A)
5.b Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C50(H50), C52(H52), C56(H56), C58(H58), C73(H73), C74(H74),
  C75(H75), C85(H85), C86(H86), C87(H87)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,
 H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C100(H10A,H10B,H10C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C46A(H46D,H46E,H46F),
 C47A(H47D,H47E,H47F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,
 H70E,H70F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37336(2) 0.65608(2) 0.73216(2) 0.02444(9) Uani 1 1 d . . . . .
K1 K 0.59633(5) 0.71673(3) 0.69549(3) 0.04360(14) Uani 1 1 d . . . . .
Al1 Al 0.39497(5) 0.52955(3) 0.73834(3) 0.02077(12) Uani 1 1 d . . . . .
Al2 Al 0.33800(5) 0.77917(3) 0.73027(2) 0.01925(12) Uani 1 1 d . . . . .
O1 O 0.38164(11) 0.47006(8) 0.80895(6) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.19699(11) 0.81090(7) 0.69793(6) 0.0188(2) Uani 1 1 d . . . . .
N1 N 0.54522(14) 0.52219(10) 0.76091(8) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.25614(14) 0.44393(10) 0.70039(8) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.38010(13) 0.83346(9) 0.66599(7) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.31240(14) 0.82260(10) 0.80671(7) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.47778(16) 0.45178(12) 0.83385(9) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.56637(17) 0.48106(12) 0.80745(9) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.66572(18) 0.46557(13) 0.83110(10) 0.0292(4) Uani 1 1 d . . . . .
H3 H 0.729958 0.485753 0.815737 0.035 Uiso 1 1 calc R . . . .
C4 C 0.67147(19) 0.42088(14) 0.87695(11) 0.0323(4) Uani 1 1 d . . . . .
C5 C 0.5763(2) 0.39025(14) 0.89928(11) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.580157 0.358991 0.929811 0.039 Uiso 1 1 calc R . . . .
C6 C 0.47587(18) 0.40488(12) 0.87742(10) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.36432(19) 0.37359(14) 0.89605(11) 0.0312(4) Uani 1 1 d . . . . .
C8 C 0.26972(18) 0.35402(13) 0.83658(11) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.1695(2) 0.28965(15) 0.81973(14) 0.0450(6) Uani 1 1 d . . . . .
H9 H 0.154863 0.253921 0.846737 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0912(2) 0.27755(16) 0.76380(16) 0.0527(7) Uani 1 1 d . . . . .
C11 C 0.1149(2) 0.32641(14) 0.72146(13) 0.0430(6) Uani 1 1 d . . . . .
H11 H 0.062699 0.315622 0.682318 0.052 Uiso 1 1 calc R . . . .
C12 C 0.21523(18) 0.39119(12) 0.73640(10) 0.0286(4) Uani 1 1 d . . . . .
C13 C 0.28380(17) 0.40324(11) 0.79563(10) 0.0261(4) Uani 1 1 d . . . . .
C14 C -0.0215(3) 0.20888(18) 0.74636(19) 0.0786(12) Uani 1 1 d D U . . .
C15 C -0.0230(6) 0.1491(4) 0.7870(4) 0.084(3) Uani 0.509(7) 1 d D U P A 1
H15A H -0.013644 0.174476 0.830017 0.126 Uiso 0.509(7) 1 calc GR . P A 1
H15B H 0.038736 0.128352 0.784733 0.126 Uiso 0.509(7) 1 calc GR . P A 1
H15C H -0.095076 0.105720 0.772727 0.126 Uiso 0.509(7) 1 calc GR . P A 1
C16 C -0.0227(7) 0.1580(4) 0.6794(3) 0.082(2) Uani 0.509(7) 1 d D U P A 1
H16A H -0.087581 0.109066 0.667420 0.123 Uiso 0.509(7) 1 calc GR . P A 1
H16B H 0.046978 0.145024 0.683533 0.123 Uiso 0.509(7) 1 calc GR . P A 1
H16C H -0.028147 0.189535 0.647537 0.123 Uiso 0.509(7) 1 calc GR . P A 1
C17 C -0.1179(6) 0.2373(5) 0.7343(5) 0.082(3) Uani 0.509(7) 1 d D U P A 1
H17A H -0.186161 0.192893 0.712481 0.124 Uiso 0.509(7) 1 calc GR . P A 1
H17B H -0.104146 0.276966 0.708530 0.124 Uiso 0.509(7) 1 calc GR . P A 1
H17C H -0.127722 0.261036 0.773712 0.124 Uiso 0.509(7) 1 calc GR . P A 1
C18 C 0.3515(2) 0.43857(16) 0.94287(12) 0.0398(5) Uani 1 1 d . . . . .
H18A H 0.277057 0.420161 0.951211 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.359397 0.486217 0.925609 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.410013 0.450731 0.981621 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.3596(2) 0.30096(16) 0.92496(13) 0.0428(6) Uani 1 1 d . . . . .
H19A H 0.285838 0.280084 0.933724 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.418906 0.316146 0.963675 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.370902 0.260298 0.895942 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.7809(2) 0.40518(17) 0.90422(13) 0.0414(6) Uani 1 1 d . . . . .
C21 C 0.8731(3) 0.4364(2) 0.87108(17) 0.0604(9) Uani 1 1 d . . . . .
H21A H 0.891424 0.493700 0.875398 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.846213 0.410921 0.826975 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.940569 0.424634 0.889649 0.091 Uiso 1 1 calc GR . . . .
C22 C 0.8243(2) 0.4457(2) 0.97271(14) 0.0538(7) Uani 1 1 d . . . . .
H22A H 0.890780 0.432704 0.991254 0.081 Uiso 1 1 calc GR . . . .
H22B H 0.765321 0.427312 0.994278 0.081 Uiso 1 1 calc GR . . . .
H22C H 0.844776 0.503017 0.976586 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.7564(3) 0.3154(2) 0.89815(16) 0.0545(7) Uani 1 1 d . . . . .
H23A H 0.825286 0.305550 0.917271 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.730826 0.289379 0.854155 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.697629 0.294164 0.919178 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.64294(17) 0.58020(12) 0.75441(9) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.70460(18) 0.64606(13) 0.80331(10) 0.0291(4) Uani 1 1 d . . . . .
C26 C 0.8029(2) 0.70046(14) 0.79717(12) 0.0362(5) Uani 1 1 d . . . . .
H26 H 0.845235 0.744265 0.830275 0.043 Uiso 1 1 calc R . . . .
C27 C 0.8394(2) 0.69144(16) 0.74344(13) 0.0394(5) Uani 1 1 d . . . . .
H27 H 0.907475 0.728072 0.740312 0.047 Uiso 1 1 calc R . . . .
C28 C 0.7770(2) 0.62939(16) 0.69475(12) 0.0370(5) Uani 1 1 d . . . . .
H28 H 0.801289 0.624664 0.657581 0.044 Uiso 1 1 calc R . . . .
C29 C 0.67822(19) 0.57285(13) 0.69876(10) 0.0292(4) Uani 1 1 d . . . . .
C30 C 0.6091(15) 0.5009(12) 0.6439(5) 0.040(4) Uani 0.551(9) 1 d . . P B 1
H30 H 0.527464 0.485283 0.643658 0.048 Uiso 0.551(9) 1 calc R . P B 1
C31 C 0.6246(9) 0.5267(5) 0.5838(3) 0.089(3) Uani 0.551(9) 1 d . . P B 1
H31A H 0.609700 0.576665 0.583025 0.133 Uiso 0.551(9) 1 calc GR . P B 1
H31B H 0.571971 0.486159 0.548459 0.133 Uiso 0.551(9) 1 calc GR . P B 1
H31C H 0.702076 0.533981 0.580996 0.133 Uiso 0.551(9) 1 calc GR . P B 1
C32 C 0.6524(7) 0.4345(4) 0.6566(4) 0.086(3) Uani 0.551(9) 1 d . . P B 1
H32A H 0.615033 0.388834 0.622101 0.129 Uiso 0.551(9) 1 calc GR . P B 1
H32B H 0.636473 0.419861 0.695078 0.129 Uiso 0.551(9) 1 calc GR . P B 1
H32C H 0.733933 0.451702 0.660972 0.129 Uiso 0.551(9) 1 calc GR . P B 1
C33 C 0.6675(2) 0.66166(14) 0.86271(11) 0.0368(5) Uani 1 1 d . . . . .
H33 H 0.598121 0.616718 0.860418 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6375(3) 0.73749(17) 0.86884(14) 0.0502(6) Uani 1 1 d . . . . .
H34A H 0.703475 0.782279 0.869499 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.614395 0.746197 0.907462 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.575549 0.732619 0.833475 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.7579(3) 0.6648(2) 0.91991(13) 0.0554(7) Uani 1 1 d . . . . .
H35A H 0.777782 0.616547 0.914450 0.083 Uiso 1 1 calc GR . . . .
H35B H 0.728665 0.669094 0.956859 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.825007 0.710831 0.924993 0.083 Uiso 1 1 calc GR . . . .
C36 C 0.18355(18) 0.43295(13) 0.64010(10) 0.0287(4) Uani 1 1 d . . . . .
C37 C 0.1912(2) 0.38118(18) 0.58984(12) 0.0480(7) Uani 1 1 d . . . . .
C38 C 0.1182(3) 0.3691(2) 0.53119(13) 0.0545(7) Uani 1 1 d . . . . .
H38 H 0.124593 0.335397 0.496818 0.065 Uiso 1 1 calc R . . . .
C39 C 0.0378(3) 0.40516(18) 0.52283(12) 0.0507(7) Uani 1 1 d . . . . .
H39 H -0.012367 0.395421 0.483168 0.061 Uiso 1 1 calc R . . . .
C40 C 0.0304(2) 0.45539(16) 0.57204(13) 0.0448(6) Uani 1 1 d . . . . .
H40 H -0.025196 0.480404 0.565757 0.054 Uiso 1 1 calc R . . . .
C41 C 0.10229(18) 0.47083(13) 0.63127(11) 0.0319(4) Uani 1 1 d . . . . .
C42 C 0.0876(2) 0.52491(16) 0.68432(12) 0.0393(5) Uani 1 1 d . . . . .
H42 H 0.159816 0.544027 0.717483 0.047 Uiso 1 1 calc R . . . .
C43 C -0.0052(3) 0.4807(2) 0.71231(19) 0.0625(8) Uani 1 1 d . . . . .
H43A H -0.075667 0.456467 0.679785 0.094 Uiso 1 1 calc GR . . . .
H43B H -0.015815 0.517762 0.744687 0.094 Uiso 1 1 calc GR . . . .
H43C H 0.016301 0.439438 0.730444 0.094 Uiso 1 1 calc GR . . . .
C44 C 0.0647(2) 0.59797(17) 0.66471(16) 0.0509(7) Uani 1 1 d . . . . .
H44A H 0.120554 0.622650 0.643020 0.076 Uiso 1 1 calc GR . . . .
H44B H 0.070034 0.635884 0.701638 0.076 Uiso 1 1 calc GR . . . .
H44C H -0.011023 0.581891 0.636995 0.076 Uiso 1 1 calc GR . . . .
C45 C 0.2625(8) 0.3243(6) 0.6022(4) 0.054(2) Uani 0.573(19) 1 d D U P C 1
H45 H 0.311020 0.343026 0.645639 0.065 Uiso 0.573(19) 1 calc R . P C 1
C46 C 0.1889(11) 0.2380(5) 0.5944(5) 0.078(3) Uani 0.573(19) 1 d D U P C 1
H46A H 0.147274 0.216791 0.550869 0.116 Uiso 0.573(19) 1 calc GR . P C 1
H46B H 0.135477 0.235267 0.620414 0.116 Uiso 0.573(19) 1 calc GR . P C 1
H46C H 0.236853 0.206753 0.607118 0.116 Uiso 0.573(19) 1 calc GR . P C 1
C47 C 0.3387(6) 0.3299(8) 0.5578(4) 0.074(3) Uani 0.573(19) 1 d D U P C 1
H47A H 0.381601 0.293765 0.564074 0.111 Uiso 0.573(19) 1 calc GR . P C 1
H47B H 0.390891 0.384164 0.565963 0.111 Uiso 0.573(19) 1 calc GR . P C 1
H47C H 0.292618 0.315530 0.514967 0.111 Uiso 0.573(19) 1 calc GR . P C 1
C48 C 0.20821(15) 0.85724(11) 0.65270(8) 0.0191(3) Uani 1 1 d . . . . .
C49 C 0.30828(15) 0.86769(11) 0.63490(8) 0.0197(3) Uani 1 1 d . . . . .
C50 C 0.32362(17) 0.91170(12) 0.58898(9) 0.0257(4) Uani 1 1 d . . . . .
H50 H 0.389091 0.918735 0.573773 0.031 Uiso 1 1 calc R . . . .
C51 C 0.24386(19) 0.94551(13) 0.56514(10) 0.0291(4) Uani 1 1 d . . . . .
C52 C 0.14836(18) 0.93624(13) 0.58790(10) 0.0276(4) Uani 1 1 d . . . . .
H52 H 0.095311 0.960455 0.572302 0.033 Uiso 1 1 calc R . . . .
C53 C 0.12953(16) 0.89179(11) 0.63339(9) 0.0222(4) Uani 1 1 d . . . . .
C54 C 0.02950(16) 0.87886(12) 0.66310(9) 0.0245(4) Uani 1 1 d . . . . .
C55 C 0.07449(16) 0.87711(11) 0.73131(9) 0.0225(4) Uani 1 1 d . . . . .
C56 C 0.04221(17) 0.90979(13) 0.78210(10) 0.0271(4) Uani 1 1 d . . . . .
H56 H -0.016964 0.931496 0.775085 0.033 Uiso 1 1 calc R . . . .
C57 C 0.09631(18) 0.91071(13) 0.84289(10) 0.0298(4) Uani 1 1 d . . . . .
C58 C 0.18546(18) 0.88097(13) 0.85382(9) 0.0280(4) Uani 1 1 d . . . . .
H58 H 0.222473 0.882738 0.895297 0.034 Uiso 1 1 calc R . . . .
C59 C 0.22127(16) 0.84858(11) 0.80469(9) 0.0227(4) Uani 1 1 d . . . . .
C60 C 0.15736(15) 0.84429(11) 0.74532(8) 0.0198(3) Uani 1 1 d . . . . .
C61 C 0.0652(2) 0.94941(16) 0.89934(11) 0.0391(5) Uani 1 1 d . . . . .
C62 C -0.0473(3) 0.9629(2) 0.88128(14) 0.0583(9) Uani 1 1 d . . . . .
H62A H -0.069680 0.979001 0.918850 0.088 Uiso 1 1 calc GR . . . .
H62B H -0.104618 0.913874 0.856199 0.088 Uiso 1 1 calc GR . . . .
H62C H -0.040076 1.004509 0.857150 0.088 Uiso 1 1 calc GR . . . .
C63 C 0.1579(3) 1.0282(2) 0.92912(16) 0.0617(9) Uani 1 1 d . . . . .
H63A H 0.160250 1.063816 0.899881 0.093 Uiso 1 1 calc GR . . . .
H63B H 0.230631 1.019674 0.939830 0.093 Uiso 1 1 calc GR . . . .
H63C H 0.142343 1.051825 0.966824 0.093 Uiso 1 1 calc GR . . . .
C64 C 0.0554(3) 0.8956(2) 0.94696(14) 0.0605(8) Uani 1 1 d . . . . .
H64A H 0.127986 0.888119 0.961646 0.091 Uiso 1 1 calc GR . . . .
H64B H -0.002381 0.844202 0.927317 0.091 Uiso 1 1 calc GR . . . .
H64C H 0.034219 0.920151 0.982179 0.091 Uiso 1 1 calc GR . . . .
C65 C -0.06015(18) 0.79902(15) 0.62912(10) 0.0340(5) Uani 1 1 d . . . . .
H65A H -0.124289 0.789378 0.647906 0.051 Uiso 1 1 calc GR . . . .
H65B H -0.027543 0.756747 0.632560 0.051 Uiso 1 1 calc GR . . . .
H65C H -0.085727 0.800064 0.585249 0.051 Uiso 1 1 calc GR . . . .
C66 C -0.0206(2) 0.94485(16) 0.65799(12) 0.0363(5) Uani 1 1 d . . . . .
H66A H 0.038733 0.996013 0.676016 0.054 Uiso 1 1 calc GR . . . .
H66B H -0.079631 0.938315 0.680471 0.054 Uiso 1 1 calc GR . . . .
H66C H -0.052979 0.942710 0.614205 0.054 Uiso 1 1 calc GR . . . .
C67 C 0.2641(3) 0.99402(17) 0.51492(13) 0.0504(7) Uani 1 1 d D U . . .
C68 C 0.2992(6) 0.9521(3) 0.4646(2) 0.0613(15) Uani 0.595(6) 1 d D U P D 1
H68A H 0.237388 0.903555 0.442589 0.092 Uiso 0.595(6) 1 calc GR . P D 1
H68B H 0.365492 0.938665 0.482865 0.092 Uiso 0.595(6) 1 calc GR . P D 1
H68C H 0.317909 0.986416 0.435436 0.092 Uiso 0.595(6) 1 calc GR . P D 1
C69 C 0.1792(4) 1.0312(4) 0.4948(3) 0.0523(14) Uani 0.595(6) 1 d D U P D 1
H69A H 0.203565 1.064792 0.466025 0.078 Uiso 0.595(6) 1 calc GR . P D 1
H69B H 0.170731 1.063370 0.531009 0.078 Uiso 0.595(6) 1 calc GR . P D 1
H69C H 0.106879 0.990060 0.473826 0.078 Uiso 0.595(6) 1 calc GR . P D 1
C70 C 0.3805(4) 1.0704(3) 0.5494(2) 0.0554(14) Uani 0.595(6) 1 d D U P D 1
H70A H 0.394753 1.107141 0.521352 0.083 Uiso 0.595(6) 1 calc GR . P D 1
H70B H 0.444576 1.051466 0.559553 0.083 Uiso 0.595(6) 1 calc GR . P D 1
H70C H 0.370704 1.097662 0.587569 0.083 Uiso 0.595(6) 1 calc GR . P D 1
C71 C 0.46293(16) 0.82154(11) 0.63574(9) 0.0215(4) Uani 1 1 d . . . . .
C72 C 0.43203(18) 0.75957(12) 0.58343(10) 0.0274(4) Uani 1 1 d . . . . .
C73 C 0.5159(2) 0.74825(14) 0.55530(11) 0.0351(5) Uani 1 1 d . . . . .
H73 H 0.496289 0.705984 0.520639 0.042 Uiso 1 1 calc R . . . .
C74 C 0.6266(2) 0.79755(15) 0.57715(12) 0.0360(5) Uani 1 1 d . . . . .
H74 H 0.682347 0.789398 0.557363 0.043 Uiso 1 1 calc R . . . .
C75 C 0.65582(18) 0.85838(14) 0.62758(11) 0.0330(5) Uani 1 1 d . . . . .
H75 H 0.731959 0.892280 0.642017 0.040 Uiso 1 1 calc R . . . .
C76 C 0.57597(17) 0.87171(12) 0.65830(10) 0.0263(4) Uani 1 1 d . . . . .
C77 C 0.61098(19) 0.93932(15) 0.71403(11) 0.0365(5) Uani 1 1 d . . . . .
H77 H 0.550645 0.927728 0.736899 0.044 Uiso 1 1 calc R . . . .
C78 C 0.7195(4) 0.9463(3) 0.7588(2) 0.0855(14) Uani 1 1 d . . . . .
H78A H 0.712974 0.895908 0.771584 0.128 Uiso 1 1 calc GR . . . .
H78B H 0.734683 0.987844 0.795324 0.128 Uiso 1 1 calc GR . . . .
H78C H 0.781495 0.959866 0.738483 0.128 Uiso 1 1 calc GR . . . .
C79 C 0.6174(5) 1.0173(2) 0.6944(2) 0.0910(14) Uani 1 1 d . U . . .
H79A H 0.632708 1.058508 0.731166 0.137 Uiso 1 1 calc GR . . . .
H79B H 0.545490 1.011733 0.666102 0.137 Uiso 1 1 calc GR . . . .
H79C H 0.677998 1.031820 0.673296 0.137 Uiso 1 1 calc GR . . . .
C80 C 0.3105(2) 0.70553(14) 0.55548(11) 0.0346(5) Uani 1 1 d . . . . .
H80 H 0.262863 0.721358 0.581491 0.042 Uiso 1 1 calc R . . . .
C81 C 0.2983(2) 0.61933(15) 0.55613(13) 0.0435(6) Uani 1 1 d . . . . .
H81A H 0.342509 0.601890 0.529850 0.065 Uiso 1 1 calc GR . . . .
H81B H 0.218746 0.586646 0.540228 0.065 Uiso 1 1 calc GR . . . .
H81C H 0.325679 0.614036 0.598728 0.065 Uiso 1 1 calc GR . . . .
C82 C 0.2681(2) 0.71623(18) 0.48952(13) 0.0476(6) Uani 1 1 d . . . . .
H82A H 0.277934 0.772124 0.490259 0.071 Uiso 1 1 calc GR . . . .
H82B H 0.188082 0.684793 0.473564 0.071 Uiso 1 1 calc GR . . . .
H82C H 0.311213 0.698609 0.462575 0.071 Uiso 1 1 calc GR . . . .
C83 C 0.36706(19) 0.81619(14) 0.86719(9) 0.0290(4) Uani 1 1 d . . . . .
C84 C 0.4679(2) 0.87579(16) 0.90123(10) 0.0371(5) Uani 1 1 d . . . . .
C85 C 0.5146(3) 0.8694(2) 0.96131(12) 0.0525(7) Uani 1 1 d . . . . .
H85 H 0.582449 0.909066 0.985215 0.063 Uiso 1 1 calc R . . . .
C86 C 0.4652(3) 0.8073(2) 0.98680(12) 0.0613(9) Uani 1 1 d . . . . .
H86 H 0.497746 0.805279 1.028131 0.074 Uiso 1 1 calc R . . . .
C87 C 0.3703(3) 0.7491(2) 0.95291(12) 0.0557(8) Uani 1 1 d . . . . .
H87 H 0.337800 0.705879 0.970572 0.067 Uiso 1 1 calc R . . . .
C88 C 0.3187(2) 0.75126(16) 0.89215(11) 0.0406(5) Uani 1 1 d . . . . .
C89 C 0.2134(3) 0.68306(18) 0.85668(13) 0.0530(7) Uani 1 1 d . . . . .
H89 H 0.195583 0.689633 0.812739 0.064 Uiso 1 1 calc R . . . .
C90 C 0.1114(4) 0.6833(2) 0.8824(2) 0.0724(10) Uani 1 1 d . . . . .
H90A H 0.124964 0.674406 0.924866 0.109 Uiso 1 1 calc GR . . . .
H90B H 0.044061 0.641202 0.856234 0.109 Uiso 1 1 calc GR . . . .
H90C H 0.099981 0.734470 0.882457 0.109 Uiso 1 1 calc GR . . . .
C91 C 0.2323(4) 0.6031(2) 0.85591(16) 0.0644(9) Uani 1 1 d . . . . .
H91A H 0.300795 0.604969 0.842271 0.097 Uiso 1 1 calc GR . . . .
H91B H 0.167586 0.561387 0.827241 0.097 Uiso 1 1 calc GR . . . .
H91C H 0.240693 0.591957 0.897744 0.097 Uiso 1 1 calc GR . . . .
C92 C 0.5229(2) 0.94579(18) 0.87495(12) 0.0445(6) Uani 1 1 d . . . . .
H92 H 0.512744 0.925856 0.829736 0.053 Uiso 1 1 calc R . . . .
C93 C 0.4693(4) 1.0087(2) 0.8801(3) 0.0839(13) Uani 1 1 d . . . . .
H93A H 0.388208 0.985468 0.860889 0.126 Uiso 1 1 calc GR . . . .
H93B H 0.503044 1.049926 0.858896 0.126 Uiso 1 1 calc GR . . . .
H93C H 0.481635 1.031907 0.924013 0.126 Uiso 1 1 calc GR . . . .
C94 C 0.6495(3) 0.9831(3) 0.9042(3) 0.0920(15) Uani 1 1 d . . . . .
H94A H 0.662338 1.013707 0.945953 0.138 Uiso 1 1 calc GR . . . .
H94B H 0.683836 1.018017 0.878584 0.138 Uiso 1 1 calc GR . . . .
H94C H 0.683471 0.941385 0.906691 0.138 Uiso 1 1 calc GR . . . .
C95 C 0.5605(9) 1.1999(7) 0.6401(4) 0.100(3) Uani 0.5 1 d D U P . .
H95A H 0.502038 1.148071 0.632275 0.150 Uiso 0.5 1 calc GR . P . .
H95B H 0.629898 1.192913 0.632512 0.150 Uiso 0.5 1 calc GR . P . .
H95C H 0.535032 1.231869 0.612424 0.150 Uiso 0.5 1 calc GR . P . .
C96 C 0.5827(5) 1.2407(5) 0.7061(3) 0.0719(15) Uani 0.5 1 d D U P . .
H96A H 0.604595 1.206322 0.733423 0.086 Uiso 0.5 1 calc R . P . .
H96B H 0.647860 1.289902 0.714645 0.086 Uiso 0.5 1 calc R . P . .
C97 C 0.4881(6) 1.2609(4) 0.7231(4) 0.0760(14) Uani 0.5 1 d D U P . .
H97A H 0.519758 1.298457 0.763693 0.091 Uiso 0.5 1 calc R . P . .
H97B H 0.463343 1.290681 0.692572 0.091 Uiso 0.5 1 calc R . P . .
C98 C 0.3865(6) 1.2021(5) 0.7283(4) 0.0879(16) Uani 0.5 1 d D U P . .
H98A H 0.345430 1.171015 0.685970 0.105 Uiso 0.5 1 calc R . P . .
H98B H 0.338343 1.230934 0.742482 0.105 Uiso 0.5 1 calc R . P . .
C99 C 0.3953(7) 1.1462(5) 0.7684(5) 0.0965(19) Uani 0.5 1 d D U P . .
H99A H 0.429015 1.176225 0.811665 0.116 Uiso 0.5 1 calc R . P . .
H99B H 0.447915 1.119793 0.756838 0.116 Uiso 0.5 1 calc R . P . .
C100 C 0.2860(7) 1.0833(6) 0.7663(5) 0.100(3) Uani 0.5 1 d D U P . .
H10A H 0.251614 1.102278 0.797728 0.150 Uiso 0.5 1 calc GR . P . .
H10B H 0.301197 1.035288 0.774828 0.150 Uiso 0.5 1 calc GR . P . .
H10C H 0.234473 1.071465 0.725117 0.150 Uiso 0.5 1 calc GR . P . .
C15A C -0.0047(6) 0.1339(3) 0.7295(5) 0.097(3) Uani 0.491(7) 1 d D U P A 2
H15D H -0.076665 0.090857 0.720727 0.145 Uiso 0.491(7) 1 calc GR . P A 2
H15E H 0.049337 0.126763 0.763832 0.145 Uiso 0.491(7) 1 calc GR . P A 2
H15F H 0.024738 0.133352 0.692444 0.145 Uiso 0.491(7) 1 calc GR . P A 2
C16A C -0.1135(7) 0.2237(5) 0.6996(4) 0.082(3) Uani 0.491(7) 1 d D U P A 2
H16D H -0.089817 0.229804 0.661171 0.123 Uiso 0.491(7) 1 calc GR . P A 2
H16E H -0.126118 0.271975 0.717030 0.123 Uiso 0.491(7) 1 calc GR . P A 2
H16F H -0.183567 0.178845 0.690541 0.123 Uiso 0.491(7) 1 calc GR . P A 2
C17A C -0.0717(7) 0.2059(6) 0.8075(3) 0.100(3) Uani 0.491(7) 1 d D U P A 2
H17D H -0.147609 0.166798 0.796217 0.150 Uiso 0.491(7) 1 calc GR . P A 2
H17E H -0.075045 0.258032 0.823395 0.150 Uiso 0.491(7) 1 calc GR . P A 2
H17F H -0.022592 0.191076 0.839520 0.150 Uiso 0.491(7) 1 calc GR . P A 2
C30A C 0.6154(15) 0.5115(15) 0.6452(8) 0.036(4) Uani 0.449(9) 1 d . . P B 2
H30A H 0.564358 0.469933 0.661105 0.043 Uiso 0.449(9) 1 calc R . P B 2
C31A C 0.5327(9) 0.5386(5) 0.5963(3) 0.072(3) Uani 0.449(9) 1 d . . P B 2
H31D H 0.481231 0.556523 0.616781 0.107 Uiso 0.449(9) 1 calc GR . P B 2
H31E H 0.488985 0.493944 0.561744 0.107 Uiso 0.449(9) 1 calc GR . P B 2
H31F H 0.577154 0.581962 0.580485 0.107 Uiso 0.449(9) 1 calc GR . P B 2
C32A C 0.6758(8) 0.4683(6) 0.6091(5) 0.076(3) Uani 0.449(9) 1 d . U P B 2
H32D H 0.728016 0.505839 0.592146 0.114 Uiso 0.449(9) 1 calc GR . P B 2
H32E H 0.620359 0.427241 0.575068 0.114 Uiso 0.449(9) 1 calc GR . P B 2
H32F H 0.717942 0.443843 0.636885 0.114 Uiso 0.449(9) 1 calc GR . P B 2
C45A C 0.2880(10) 0.3531(7) 0.5905(5) 0.052(3) Uani 0.427(19) 1 d D U P C 2
H45A H 0.342067 0.375550 0.632367 0.062 Uiso 0.427(19) 1 calc R . P C 2
C46A C 0.2417(12) 0.2639(7) 0.5836(5) 0.063(3) Uani 0.427(19) 1 d D U P C 2
H46D H 0.206799 0.251470 0.617627 0.094 Uiso 0.427(19) 1 calc GR . P C 2
H46E H 0.303204 0.242094 0.584765 0.094 Uiso 0.427(19) 1 calc GR . P C 2
H46F H 0.185111 0.240729 0.543862 0.094 Uiso 0.427(19) 1 calc GR . P C 2
C47A C 0.3534(7) 0.3733(8) 0.5415(5) 0.061(3) Uani 0.427(19) 1 d D U P C 2
H47D H 0.305198 0.345353 0.500201 0.091 Uiso 0.427(19) 1 calc GR . P C 2
H47E H 0.420423 0.357073 0.549563 0.091 Uiso 0.427(19) 1 calc GR . P C 2
H47F H 0.376520 0.430377 0.543463 0.091 Uiso 0.427(19) 1 calc GR . P C 2
C68A C 0.3681(5) 1.0038(5) 0.4959(4) 0.0544(19) Uani 0.405(6) 1 d D U P D 2
H68D H 0.371477 1.036253 0.464345 0.082 Uiso 0.405(6) 1 calc GR . P D 2
H68E H 0.370635 0.951903 0.478574 0.082 Uiso 0.405(6) 1 calc GR . P D 2
H68F H 0.432475 1.029869 0.531920 0.082 Uiso 0.405(6) 1 calc GR . P D 2
C69A C 0.2276(7) 1.0653(4) 0.5244(3) 0.0456(17) Uani 0.405(6) 1 d D U P D 2
H69D H 0.272611 1.100334 0.564235 0.068 Uiso 0.405(6) 1 calc GR . P D 2
H69E H 0.147720 1.048540 0.524514 0.068 Uiso 0.405(6) 1 calc GR . P D 2
H69F H 0.238609 1.093568 0.490736 0.068 Uiso 0.405(6) 1 calc GR . P D 2
C70A C 0.1625(6) 0.9361(4) 0.4526(3) 0.0555(19) Uani 0.405(6) 1 d D U P D 2
H70D H 0.164639 0.962299 0.417230 0.083 Uiso 0.405(6) 1 calc GR . P D 2
H70E H 0.088817 0.926627 0.461808 0.083 Uiso 0.405(6) 1 calc GR . P D 2
H70F H 0.174989 0.885547 0.442335 0.083 Uiso 0.405(6) 1 calc GR . P D 2


_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 K1 3.0669(6) . ?
Cu1 Al1 2.4075(6) . ?
Cu1 Al2 2.4076(6) . ?
K1 C24 3.1107(19) . ?
K1 C25 3.162(2) . ?
K1 C26 3.251(2) . ?
K1 C27 3.279(3) . ?
K1 C28 3.173(2) . ?
K1 C29 3.090(2) . ?
K1 C71 3.1688(18) . ?
K1 C72 3.283(2) . ?
K1 C74 3.241(2) . ?
K1 C75 3.141(2) . ?
K1 C76 3.103(2) . ?
Al1 O1 2.0426(15) . ?
Al1 N1 1.9435(17) . ?
Al1 N2 1.9262(18) . ?
Al2 O2 2.0835(14) . ?
Al2 N3 1.9311(17) . ?
Al2 N4 1.9211(17) . ?
O1 C1 1.401(2) . ?
O1 C13 1.409(2) . ?
O2 C48 1.406(2) . ?
O2 C60 1.408(2) . ?
N1 C2 1.393(2) . ?
N1 C24 1.426(3) . ?
N2 C12 1.388(3) . ?
N2 C36 1.435(3) . ?
N3 C49 1.386(2) . ?
N3 C71 1.423(2) . ?
N4 C59 1.379(3) . ?
N4 C83 1.437(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.380(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.404(3) . ?
C4 C20 1.539(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.540(3) . ?
C7 C8 1.535(3) . ?
C7 C18 1.539(3) . ?
C7 C19 1.535(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.367(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.402(4) . ?
C10 C14 1.540(4) . ?
C11 C12 1.406(3) . ?
C12 C13 1.391(3) . ?
C14 C15 1.506(5) . ?
C14 C16 1.650(6) . ?
C14 C17 1.466(6) . ?
C14 C15A 1.450(5) . ?
C14 C16A 1.531(6) . ?
C14 C17A 1.630(6) . ?
C20 C21 1.532(4) . ?
C20 C22 1.526(4) . ?
C20 C23 1.544(4) . ?
C24 C25 1.413(3) . ?
C24 C29 1.416(3) . ?
C25 C26 1.397(3) . ?
C25 C33 1.523(3) . ?
C26 C27 1.387(4) . ?
C27 C28 1.374(4) . ?
C28 C29 1.403(3) . ?
C29 C30 1.566(17) . ?
C29 C30A 1.43(2) . ?
C30 C31 1.520(16) . ?
C30 C32 1.504(19) . ?
C33 C34 1.528(4) . ?
C33 C35 1.533(4) . ?
C36 C37 1.406(3) . ?
C36 C41 1.406(3) . ?
C37 C38 1.404(4) . ?
C37 C45 1.585(9) . ?
C37 C45A 1.475(10) . ?
C38 C39 1.373(5) . ?
C39 C40 1.372(4) . ?
C40 C41 1.400(3) . ?
C41 C42 1.517(3) . ?
C42 C43 1.525(4) . ?
C42 C44 1.539(4) . ?
C45 C46 1.535(6) . ?
C45 C47 1.522(6) . ?
C48 C49 1.389(3) . ?
C48 C53 1.369(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.397(3) . ?
C51 C52 1.395(3) . ?
C51 C67 1.538(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.535(3) . ?
C54 C55 1.535(3) . ?
C54 C65 1.538(3) . ?
C54 C66 1.522(3) . ?
C55 C56 1.406(3) . ?
C55 C60 1.370(3) . ?
C56 C57 1.400(3) . ?
C57 C58 1.396(3) . ?
C57 C61 1.545(3) . ?
C58 C59 1.401(3) . ?
C59 C60 1.399(3) . ?
C61 C62 1.521(4) . ?
C61 C63 1.523(4) . ?
C61 C64 1.542(5) . ?
C67 C68 1.494(4) . ?
C67 C69 1.471(4) . ?
C67 C70 1.666(5) . ?
C67 C68A 1.451(5) . ?
C67 C69A 1.502(5) . ?
C67 C70A 1.682(5) . ?
C71 C72 1.412(3) . ?
C71 C76 1.411(3) . ?
C72 C73 1.403(3) . ?
C72 C80 1.525(3) . ?
C73 C74 1.383(4) . ?
C74 C75 1.374(4) . ?
C75 C76 1.403(3) . ?
C76 C77 1.518(3) . ?
C77 C78 1.507(4) . ?
C77 C79 1.520(5) . ?
C80 C81 1.525(4) . ?
C80 C82 1.533(4) . ?
C83 C84 1.408(3) . ?
C83 C88 1.403(4) . ?
C84 C85 1.399(3) . ?
C84 C92 1.515(4) . ?
C85 C86 1.376(5) . ?
C86 C87 1.352(5) . ?
C87 C88 1.405(3) . ?
C88 C89 1.518(4) . ?
C89 C90 1.534(5) . ?
C89 C91 1.536(5) . ?
C92 C93 1.499(5) . ?
C92 C94 1.528(5) . ?
C95 C96 1.496(7) . ?
C96 C97 1.472(6) . ?
C97 C98 1.456(6) . ?
C98 C99 1.457(7) . ?
C99 C100 1.511(7) . ?
C30A C31A 1.601(19) . ?
C30A C32A 1.520(17) . ?
C45A C46A 1.520(7) . ?
C45A C47A 1.533(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 Cu1 K1 92.312(19) . . ?
Al2 Cu1 K1 92.721(18) . . ?
Al2 Cu1 Al1 174.88(2) . . ?
Cu1 K1 C24 82.01(4) . . ?
Cu1 K1 C25 87.34(4) . . ?
Cu1 K1 C26 110.73(5) . . ?
Cu1 K1 C27 131.04(4) . . ?
Cu1 K1 C28 126.00(5) . . ?
Cu1 K1 C29 100.83(4) . . ?
Cu1 K1 C71 78.94(4) . . ?
Cu1 K1 C72 81.26(4) . . ?
Cu1 K1 C74 124.92(5) . . ?
Cu1 K1 C75 123.76(4) . . ?
Cu1 K1 C76 99.71(4) . . ?
C24 K1 C25 26.03(6) . . ?
C24 K1 C26 44.76(6) . . ?
C24 K1 C27 51.97(6) . . ?
C24 K1 C28 45.44(5) . . ?
C24 K1 C71 160.09(5) . . ?
C24 K1 C72 144.61(6) . . ?
C24 K1 C74 140.92(6) . . ?
C24 K1 C75 154.22(6) . . ?
C25 K1 C26 25.12(6) . . ?
C25 K1 C27 44.14(6) . . ?
C25 K1 C28 52.25(6) . . ?
C25 K1 C71 156.02(6) . . ?
C25 K1 C72 167.27(6) . . ?
C25 K1 C74 147.36(6) . . ?
C26 K1 C27 24.52(6) . . ?
C26 K1 C72 167.50(6) . . ?
C27 K1 C72 145.83(6) . . ?
C28 K1 C26 43.64(7) . . ?
C28 K1 C27 24.52(7) . . ?
C28 K1 C72 132.08(6) . . ?
C28 K1 C74 98.55(6) . . ?
C29 K1 C24 26.39(5) . . ?
C29 K1 C25 45.99(6) . . ?
C29 K1 C26 52.23(6) . . ?
C29 K1 C27 44.57(6) . . ?
C29 K1 C28 25.85(6) . . ?
C29 K1 C71 156.03(6) . . ?
C29 K1 C72 130.83(6) . . ?
C29 K1 C74 114.55(6) . . ?
C29 K1 C75 131.75(6) . . ?
C29 K1 C76 157.71(6) . . ?
C71 K1 C26 150.44(6) . . ?
C71 K1 C27 147.94(6) . . ?
C71 K1 C28 150.25(6) . . ?
C71 K1 C72 25.20(5) . . ?
C71 K1 C74 51.75(5) . . ?
C74 K1 C26 124.21(6) . . ?
C74 K1 C27 103.22(6) . . ?
C74 K1 C72 43.66(5) . . ?
C75 K1 C25 141.23(6) . . ?
C75 K1 C26 116.54(6) . . ?
C75 K1 C27 103.40(6) . . ?
C75 K1 C28 109.21(6) . . ?
C75 K1 C71 45.07(5) . . ?
C75 K1 C72 51.42(6) . . ?
C75 K1 C74 24.80(7) . . ?
C76 K1 C24 170.10(6) . . ?
C76 K1 C25 144.07(6) . . ?
C76 K1 C26 126.47(6) . . ?
C76 K1 C27 122.82(6) . . ?
C76 K1 C28 134.25(6) . . ?
C76 K1 C71 25.97(5) . . ?
C76 K1 C72 44.95(5) . . ?
C76 K1 C74 44.88(6) . . ?
C76 K1 C75 25.96(6) . . ?
Cu1 Al1 K1 50.443(14) . . ?
O1 Al1 Cu1 128.27(5) . . ?
O1 Al1 K1 141.45(4) . . ?
N1 Al1 Cu1 119.57(6) . . ?
N1 Al1 K1 74.44(5) . . ?
N1 Al1 O1 79.30(6) . . ?
N2 Al1 Cu1 111.79(6) . . ?
N2 Al1 K1 139.07(6) . . ?
N2 Al1 O1 79.46(7) . . ?
N2 Al1 N1 126.95(8) . . ?
Cu1 Al2 K1 50.191(14) . . ?
O2 Al2 Cu1 135.01(4) . . ?
O2 Al2 K1 148.81(4) . . ?
N3 Al2 Cu1 116.86(5) . . ?
N3 Al2 K1 75.35(5) . . ?
N3 Al2 O2 77.97(6) . . ?
N4 Al2 Cu1 112.78(6) . . ?
N4 Al2 K1 131.19(5) . . ?
N4 Al2 O2 78.60(6) . . ?
N4 Al2 N3 127.75(8) . . ?
C1 O1 Al1 114.62(11) . . ?
C1 O1 C13 110.97(15) . . ?
C13 O1 Al1 114.34(12) . . ?
C48 O2 Al2 114.22(11) . . ?
C48 O2 C60 111.30(14) . . ?
C60 O2 Al2 113.97(11) . . ?
C2 N1 Al1 117.03(13) . . ?
C2 N1 C24 114.37(16) . . ?
C24 N1 Al1 123.02(12) . . ?
C12 N2 Al1 117.65(14) . . ?
C12 N2 C36 115.48(17) . . ?
C36 N2 Al1 126.55(15) . . ?
C49 N3 Al2 119.41(12) . . ?
C49 N3 C71 115.00(15) . . ?
C71 N3 Al2 123.04(12) . . ?
C59 N4 Al2 119.07(13) . . ?
C59 N4 C83 115.06(16) . . ?
C83 N4 Al2 124.66(13) . . ?
C2 C1 O1 113.22(17) . . ?
C6 C1 O1 120.36(18) . . ?
C6 C1 C2 126.30(19) . . ?
N1 C2 C3 128.38(19) . . ?
C1 C2 N1 115.72(17) . . ?
C1 C2 C3 115.89(18) . . ?
C4 C3 C2 120.9(2) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 C20 121.3(2) . . ?
C5 C4 C20 119.03(19) . . ?
C6 C5 C4 121.29(19) . . ?
C1 C6 C5 115.76(19) . . ?
C1 C6 C7 117.08(18) . . ?
C5 C6 C7 127.15(19) . . ?
C8 C7 C6 106.32(17) . . ?
C8 C7 C18 108.36(19) . . ?
C18 C7 C6 109.94(19) . . ?
C19 C7 C6 111.14(19) . . ?
C19 C7 C8 111.7(2) . . ?
C19 C7 C18 109.3(2) . . ?
C9 C8 C7 126.1(2) . . ?
C13 C8 C7 117.74(19) . . ?
C13 C8 C9 116.2(2) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 C14 120.7(3) . . ?
C11 C10 C14 118.8(3) . . ?
C10 C11 C12 120.6(2) . . ?
N2 C12 C11 129.4(2) . . ?
N2 C12 C13 115.62(18) . . ?
C13 C12 C11 115.0(2) . . ?
C8 C13 O1 120.21(19) . . ?
C8 C13 C12 126.67(19) . . ?
C12 C13 O1 112.80(18) . . ?
C10 C14 C16 104.1(4) . . ?
C10 C14 C17A 108.0(4) . . ?
C15 C14 C10 112.9(4) . . ?
C15 C14 C16 101.5(4) . . ?
C17 C14 C10 111.5(4) . . ?
C17 C14 C15 118.5(5) . . ?
C17 C14 C16 106.4(4) . . ?
C15A C14 C10 110.8(4) . . ?
C15A C14 C16A 115.0(5) . . ?
C15A C14 C17A 107.2(5) . . ?
C16A C14 C10 112.7(4) . . ?
C16A C14 C17A 102.4(4) . . ?
C4 C20 C23 109.5(2) . . ?
C21 C20 C4 112.4(2) . . ?
C21 C20 C23 108.1(3) . . ?
C22 C20 C4 108.9(2) . . ?
C22 C20 C21 108.6(3) . . ?
C22 C20 C23 109.3(2) . . ?
N1 C24 K1 114.79(12) . . ?
C25 C24 K1 79.00(12) . . ?
C25 C24 N1 120.17(18) . . ?
C25 C24 C29 119.45(19) . . ?
C29 C24 K1 75.97(11) . . ?
C29 C24 N1 120.38(19) . . ?
C24 C25 K1 74.97(11) . . ?
C24 C25 C33 122.76(19) . . ?
C26 C25 K1 81.04(13) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 C33 117.9(2) . . ?
C33 C25 K1 113.42(15) . . ?
C25 C26 K1 73.84(13) . . ?
C27 C26 K1 78.86(15) . . ?
C27 C26 C25 121.0(2) . . ?
C26 C27 K1 76.62(14) . . ?
C28 C27 K1 73.39(14) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 K1 82.09(15) . . ?
C27 C28 C29 121.4(2) . . ?
C29 C28 K1 73.77(13) . . ?
C24 C29 K1 77.63(11) . . ?
C24 C29 C30 119.8(7) . . ?
C24 C29 C30A 123.0(8) . . ?
C28 C29 K1 80.38(13) . . ?
C28 C29 C24 118.9(2) . . ?
C28 C29 C30 121.3(7) . . ?
C28 C29 C30A 118.1(8) . . ?
C30 C29 K1 113.7(6) . . ?
C30A C29 K1 110.2(7) . . ?
C31 C30 C29 107.9(13) . . ?
C32 C30 C29 106.2(9) . . ?
C32 C30 C31 114.4(11) . . ?
C25 C33 C34 111.2(2) . . ?
C25 C33 C35 111.2(2) . . ?
C34 C33 C35 110.7(2) . . ?
C37 C36 N2 119.3(2) . . ?
C41 C36 N2 120.86(19) . . ?
C41 C36 C37 119.8(2) . . ?
C36 C37 C45 119.7(3) . . ?
C36 C37 C45A 123.5(4) . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 C45 119.8(3) . . ?
C38 C37 C45A 115.6(4) . . ?
C39 C38 C37 120.9(3) . . ?
C40 C39 C38 119.7(2) . . ?
C39 C40 C41 121.9(3) . . ?
C36 C41 C42 122.0(2) . . ?
C40 C41 C36 118.5(2) . . ?
C40 C41 C42 119.5(2) . . ?
C41 C42 C43 111.4(2) . . ?
C41 C42 C44 112.2(2) . . ?
C43 C42 C44 110.4(2) . . ?
C46 C45 C37 113.0(6) . . ?
C47 C45 C37 108.6(5) . . ?
C47 C45 C46 109.8(5) . . ?
C49 C48 O2 113.13(16) . . ?
C53 C48 O2 120.92(16) . . ?
C53 C48 C49 125.79(17) . . ?
N3 C49 C48 115.04(16) . . ?
N3 C49 C50 128.87(17) . . ?
C48 C49 C50 116.08(17) . . ?
C49 C50 C51 120.81(18) . . ?
C50 C51 C67 119.3(2) . . ?
C52 C51 C50 119.81(19) . . ?
C52 C51 C67 120.89(19) . . ?
C51 C52 C53 120.97(18) . . ?
C48 C53 C52 116.29(18) . . ?
C48 C53 C54 117.85(17) . . ?
C52 C53 C54 125.85(17) . . ?
C53 C54 C55 106.88(15) . . ?
C53 C54 C65 108.32(17) . . ?
C55 C54 C65 110.25(17) . . ?
C66 C54 C53 110.61(17) . . ?
C66 C54 C55 110.93(17) . . ?
C66 C54 C65 109.78(18) . . ?
C56 C55 C54 125.86(18) . . ?
C60 C55 C54 118.14(17) . . ?
C60 C55 C56 115.93(18) . . ?
C57 C56 C55 120.72(19) . . ?
C56 C57 C61 121.4(2) . . ?
C58 C57 C56 120.11(18) . . ?
C58 C57 C61 118.35(19) . . ?
C57 C58 C59 121.14(18) . . ?
N4 C59 C58 129.06(18) . . ?
N4 C59 C60 115.72(17) . . ?
C60 C59 C58 115.19(18) . . ?
C55 C60 O2 120.51(16) . . ?
C55 C60 C59 126.38(17) . . ?
C59 C60 O2 112.57(16) . . ?
C62 C61 C57 112.3(2) . . ?
C62 C61 C63 109.5(3) . . ?
C62 C61 C64 107.1(3) . . ?
C63 C61 C57 108.3(2) . . ?
C63 C61 C64 109.5(3) . . ?
C64 C61 C57 110.1(2) . . ?
C51 C67 C70 104.7(2) . . ?
C51 C67 C70A 101.7(3) . . ?
C68 C67 C51 111.6(3) . . ?
C68 C67 C70 102.6(3) . . ?
C69 C67 C51 115.8(3) . . ?
C69 C67 C68 116.3(3) . . ?
C69 C67 C70 103.7(3) . . ?
C68A C67 C51 117.3(3) . . ?
C68A C67 C69A 117.3(4) . . ?
C68A C67 C70A 104.5(4) . . ?
C69A C67 C51 111.6(3) . . ?
C69A C67 C70A 101.2(4) . . ?
N3 C71 K1 114.04(11) . . ?
C72 C71 K1 81.93(12) . . ?
C72 C71 N3 120.04(17) . . ?
C76 C71 K1 74.43(11) . . ?
C76 C71 N3 119.78(18) . . ?
C76 C71 C72 120.18(18) . . ?
C71 C72 K1 72.87(11) . . ?
C71 C72 C80 122.51(18) . . ?
C73 C72 K1 78.20(14) . . ?
C73 C72 C71 118.8(2) . . ?
C73 C72 C80 118.7(2) . . ?
C80 C72 K1 120.56(14) . . ?
C72 C73 K1 77.17(13) . . ?
C74 C73 K1 75.56(14) . . ?
C74 C73 C72 121.1(2) . . ?
C73 C74 K1 80.03(14) . . ?
C75 C74 K1 73.53(13) . . ?
C75 C74 C73 119.8(2) . . ?
C74 C75 K1 81.67(14) . . ?
C74 C75 C76 121.7(2) . . ?
C76 C75 K1 75.53(12) . . ?
C71 C76 K1 79.60(11) . . ?
C71 C76 C77 121.14(18) . . ?
C75 C76 K1 78.50(13) . . ?
C75 C76 C71 118.5(2) . . ?
C75 C76 C77 120.4(2) . . ?
C77 C76 K1 112.42(14) . . ?
C76 C77 C79 111.6(2) . . ?
C78 C77 C76 113.0(2) . . ?
C78 C77 C79 110.8(3) . . ?
C72 C80 C82 110.4(2) . . ?
C81 C80 C72 111.5(2) . . ?
C81 C80 C82 111.1(2) . . ?
C84 C83 N4 119.6(2) . . ?
C88 C83 N4 119.8(2) . . ?
C88 C83 C84 120.6(2) . . ?
C83 C84 C92 121.7(2) . . ?
C85 C84 C83 117.6(3) . . ?
C85 C84 C92 120.8(3) . . ?
C86 C85 C84 122.0(3) . . ?
C87 C86 C85 119.9(2) . . ?
C86 C87 C88 121.5(3) . . ?
C83 C88 C87 118.4(3) . . ?
C83 C88 C89 123.2(2) . . ?
C87 C88 C89 118.3(3) . . ?
C88 C89 C90 112.0(3) . . ?
C88 C89 C91 111.6(3) . . ?
C90 C89 C91 110.2(3) . . ?
C84 C92 C94 113.0(3) . . ?
C93 C92 C84 112.9(3) . . ?
C93 C92 C94 108.9(3) . . ?
C97 C96 C95 115.6(6) . . ?
C98 C97 C96 123.3(6) . . ?
C97 C98 C99 119.9(6) . . ?
C98 C99 C100 115.8(6) . . ?
C29 C30A C31A 112.7(14) . . ?
C29 C30A C32A 120.1(12) . . ?
C32A C30A C31A 107.7(12) . . ?
C30A C31A K1 91.5(8) . . ?
C37 C45A C46A 106.0(7) . . ?
C37 C45A C47A 117.0(7) . . ?
C46A C45A C47A 109.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_5-Cu
_database_code_depnum_ccdc_archive 'CCDC 2085390'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;
#Added by publCIF



_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {8611d99c-9c01-4445-b9e7-6b3c1792dddd}
_audit_creation_date             2019-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H111 Al Cu N4 O P, C6 H6'
_chemical_formula_sum            'C78 H117 Al Cu N4 O P'
_chemical_formula_weight         1248.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H40 N2 O2 Cu1 P1 Al1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6572(4)
_cell_length_b                   19.3809(6)
_cell_length_c                   30.2695(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.787(4)
_cell_angle_gamma                90
_cell_volume                     7338.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      75.8600
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86629
_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    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.407
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  36.00   1.00   25.00    --  -42.66  19.00  60.00  101
  2  ω   -128.00 -84.00   1.00   25.00    --  -42.66 178.00-120.00   44
  3  ω    -36.00 -10.00   1.00   25.00    --  -42.66  38.00-180.00   26
  4  ω    -43.00  30.00   1.00   25.00    --  -42.66  38.00 120.00   73
  5  ω     56.00  93.00   1.00   55.00    --  111.00 -61.00 -30.00   37
  6  ω     32.00  57.00   1.00   55.00    --  111.00 -15.00 -90.00   25
  7  ω     47.00  90.00   1.00   55.00    --  111.00 -30.00 -30.00   43
  8  ω     34.00 110.00   1.00   55.00    --  111.00 -95.00 150.00   76
  9  ω     50.00 118.00   1.00   55.00    --  111.00-125.00 -30.00   68
 10  ω     92.00 143.00   1.00   55.00    --  111.00  45.00  90.00   51
 11  ω     41.00  70.00   1.00   55.00    --  111.00 -45.00-180.00   29
 12  ω     98.00 135.00   1.00   55.00    --  111.00 -61.00 -30.00   37
 13  ω    142.00 172.00   1.00   55.00    --  111.00  30.00 -30.00   30
 14  ω     92.00 153.00   1.00   55.00    --  111.00  45.00 120.00   61
 15  ω     94.00 121.00   1.00   55.00    --  111.00-133.00 -60.00   27
 16  ω     80.00 135.00   1.00   55.00    --  111.00 -15.00 -90.00   55
 17  ω     38.00  75.00   1.00   55.00    --  111.00 -30.00 120.00   37
 18  ω     40.00 138.00   1.00   55.00    --  111.00 -77.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0720484000
_diffrn_orient_matrix_UB_12      -0.0015465000
_diffrn_orient_matrix_UB_13      -0.0458523000
_diffrn_orient_matrix_UB_21      -0.0996761000
_diffrn_orient_matrix_UB_22      -0.0039270000
_diffrn_orient_matrix_UB_23      0.0234499000
_diffrn_orient_matrix_UB_31      -0.0062236000
_diffrn_orient_matrix_UB_32      0.0793735000
_diffrn_orient_matrix_UB_33      0.0002621000
_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                9591
_reflns_number_total             15157
_reflns_odcompleteness_completeness 99.66
_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 (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         0.802
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         15157
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+9.9856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2153
_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. Restrained distances
 C68A-C65A = C67A-C65A = C66A-C65A = C63A-C61A = C64A-C61A = C62A-C61A = C72A-
 C69A = C71A-C69A = C70A-C69A
 1.53 with sigma of 0.008
 C61-C63
 1.53 with sigma of 0.008
 C61-C64
 1.53 with sigma of 0.008
 C62-C61
 1.53 with sigma of 0.008
 C66-C65 = C67-C65 = C68-C65
 1.53 with sigma of 0.008
 C68A-C66A
 2.5 with sigma of 0.008
 C66A-C67A
 2.5 with sigma of 0.008
 C67A-C68A
 2.5 with sigma of 0.008
 C64A-C63A
 2.5 with sigma of 0.008
 C63A-C62A
 2.5 with sigma of 0.008
 C62A-C64A
 2.5 with sigma of 0.008
 C72A-C71A
 2.5 with sigma of 0.008
 C71A-C70A
 2.5 with sigma of 0.008
 C70A-C72A
 2.5 with sigma of 0.008
 C63-C62
 2.5 with sigma of 0.008
 C62-C64
 2.5 with sigma of 0.008
 C64-C63
 2.5 with sigma of 0.008
 C66-C67
 2.5 with sigma of 0.008
 C67-C68
 2.5 with sigma of 0.008
 C68-C66
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C23A \\sim C21A \\sim C22A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C63A \\sim C61A \\sim C64A \\sim C62A \\sim C69A \\sim C72A \\sim C70A \\sim
C71A \\sim C66A \\sim C65A \\sim C68A \\sim C67A: within 4A with sigma of 0.005
and sigma for terminal atoms of 0.01
C21 \\sim C20 \\sim C22 \\sim C23: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C69 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C68 \\sim C65 \\sim C66 \\sim C67: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C20 \\sim C23A \\sim C21A \\sim C22A: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C61A)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C69A)=
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=Sof(C65A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C61)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=
 Sof(H68C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C69)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=Sof(C65)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C49(H49), C30(H30), C33(H33), C42(H42), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C60(H60A,H60B), C58(H58A,H58B), C59(H59A,H59B), C57(H57A,
 H57B), C54(H54A,H54B), C52(H52A,H52B), C50(H50A,H50B), C51(H51A,H51B),
 C53(H53A,H53B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C5(H5), C19(H19), C26(H26), C28(H28), C27(H27), C38(H38),
 C40(H40), C39(H39), C202(H202), C201(H201), C203(H203), C200(H200), C204(H204),
  C205(H205)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C47(H47A,H47B,H47C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C35(H35A,
 H35B,H35C), C8(H8A,H8B,H8C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C),
 C46(H46A,H46B,H46C), C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C67(H67A,H67B,
 H67C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C68(H68A,H68B,H68C), C71(H71A,
 H71B,H71C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C66(H66A,H66B,H66C), C63(H63A,H63B,H63C), C22A(H22D,H22E,
 H22F), C23A(H23D,H23E,H23F), C21A(H21D,H21E,H21F), C63A(H63D,H63E,H63F),
 C64A(H64D,H64E,H64F), C62A(H62D,H62E,H62F), C72A(H72D,H72E,H72F), C70A(H70D,
 H70E,H70F), C71A(H71D,H71E,H71F), C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F),
 C67A(H67D,H67E,H67F)
;
_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 0.54160(5) 0.32831(3) 0.16025(2) 0.04202(17) Uani 1 1 d . . . . .
Al1 Al 0.48537(8) 0.31206(5) 0.29674(4) 0.0294(2) Uani 1 1 d . . . . .
P1 P 0.57420(10) 0.33872(8) 0.09068(4) 0.0554(3) Uani 1 1 d . . . . .
O1 O 0.35646(18) 0.27734(12) 0.32142(8) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.5449(2) 0.22960(15) 0.32685(11) 0.0304(6) Uani 1 1 d . . . . .
N2 N 0.4437(2) 0.39551(15) 0.32441(11) 0.0301(6) Uani 1 1 d . . . . .
N4 N 0.5846(2) 0.33690(16) 0.25794(11) 0.0346(7) Uani 1 1 d . . . . .
N3 N 0.4243(2) 0.29874(16) 0.23525(11) 0.0316(6) Uani 1 1 d . . . . .
C1 C 0.3712(3) 0.21527(17) 0.34459(12) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.3040(3) 0.32672(18) 0.34362(11) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.3511(3) 0.39189(19) 0.34369(12) 0.0297(7) Uani 1 1 d . . . . .
C6 C 0.2913(3) 0.18844(18) 0.36509(12) 0.0283(7) Uani 1 1 d . . . . .
C2 C 0.4738(3) 0.18853(18) 0.34568(13) 0.0293(7) Uani 1 1 d . . . . .
C14 C 0.2204(3) 0.30771(19) 0.36467(12) 0.0293(7) Uani 1 1 d . . . . .
C17 C 0.2980(3) 0.44401(19) 0.36393(13) 0.0340(8) Uani 1 1 d . . . . .
H17 H 0.321901 0.489326 0.363301 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4916(3) 0.4629(2) 0.32399(14) 0.0350(8) Uani 1 1 d . . . . .
C11 C 0.1888(3) 0.2309(2) 0.36368(13) 0.0316(8) Uani 1 1 d . . . . .
C48 C 0.5140(3) 0.32064(19) 0.22177(13) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.4913(3) 0.1243(2) 0.36725(14) 0.0360(8) Uani 1 1 d . . . . .
H3 H 0.557346 0.102842 0.368494 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3127(3) 0.1244(2) 0.38633(13) 0.0347(8) Uani 1 1 d . . . . .
H5 H 0.260486 0.103221 0.400184 0.042 Uiso 1 1 calc R . . . .
C18 C 0.2103(3) 0.4290(2) 0.38490(13) 0.0364(9) Uani 1 1 d . . . . .
C25 C 0.4684(3) 0.50431(19) 0.28541(14) 0.0357(8) Uani 1 1 d . . . . .
C55 C 0.3306(3) 0.2804(2) 0.20389(13) 0.0351(8) Uani 1 1 d . . . . .
H55 H 0.347202 0.288290 0.173715 0.042 Uiso 1 1 calc R . . . .
C29 C 0.5614(3) 0.4873(2) 0.36107(16) 0.0434(10) Uani 1 1 d . . . . .
C19 C 0.1722(3) 0.3611(2) 0.38597(13) 0.0345(8) Uani 1 1 d . . . . .
H19 H 0.114881 0.351401 0.400831 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4110(3) 0.0923(2) 0.38685(14) 0.0365(8) Uani 1 1 d . . . . .
C56 C 0.2986(3) 0.2042(2) 0.20701(15) 0.0411(9) Uani 1 1 d . . . . .
H56A H 0.357306 0.175329 0.200944 0.049 Uiso 1 1 calc R . . . .
H56B H 0.286092 0.194504 0.237212 0.049 Uiso 1 1 calc R . . . .
C49 C 0.6898(3) 0.3643(2) 0.25491(15) 0.0395(9) Uani 1 1 d . . . . .
H49 H 0.681973 0.399460 0.231397 0.047 Uiso 1 1 calc R . . . .
C36 C 0.6457(3) 0.19629(19) 0.32402(15) 0.0365(9) Uani 1 1 d . . . . .
C30 C 0.3886(3) 0.4818(2) 0.24540(15) 0.0394(9) Uani 1 1 d . . . . .
H30 H 0.376273 0.432283 0.248734 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1153(3) 0.2155(2) 0.31936(15) 0.0393(9) Uani 1 1 d . . . . .
H12A H 0.151511 0.227196 0.294745 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.051050 0.242330 0.317736 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.097448 0.167309 0.317991 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.1307(3) 0.2123(2) 0.40282(15) 0.0436(10) Uani 1 1 d . . . . .
H13A H 0.108389 0.164940 0.400273 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.069112 0.241427 0.402293 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.177987 0.218883 0.430452 0.065 Uiso 1 1 calc GR . . . .
C60 C 0.2352(3) 0.3262(2) 0.20966(15) 0.0400(9) Uani 1 1 d . . . . .
H60A H 0.253388 0.373942 0.204793 0.048 Uiso 1 1 calc R . . . .
H60B H 0.220960 0.322122 0.240148 0.048 Uiso 1 1 calc R . . . .
C58 C 0.1058(3) 0.2319(2) 0.18102(15) 0.0448(10) Uani 1 1 d . . . . .
H58A H 0.045029 0.220879 0.158539 0.054 Uiso 1 1 calc R . . . .
H58B H 0.085734 0.223008 0.210165 0.054 Uiso 1 1 calc R . . . .
C59 C 0.1337(3) 0.3075(2) 0.17751(16) 0.0449(10) Uani 1 1 d . . . . .
H59A H 0.074657 0.335431 0.184291 0.054 Uiso 1 1 calc R . . . .
H59B H 0.144183 0.317651 0.147111 0.054 Uiso 1 1 calc R . . . .
C37 C 0.6526(3) 0.1486(2) 0.28992(17) 0.0441(10) Uani 1 1 d . . . . .
C41 C 0.7349(3) 0.2096(2) 0.35674(17) 0.0438(10) Uani 1 1 d . . . . .
C31 C 0.2810(4) 0.5184(3) 0.24538(17) 0.0507(11) Uani 1 1 d . . . . .
H31A H 0.256063 0.510047 0.273301 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.229797 0.500831 0.221327 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.289910 0.567066 0.241496 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.5896(4) 0.4453(3) 0.40403(18) 0.0565(12) Uani 1 1 d . . . . .
H33 H 0.571701 0.397011 0.396818 0.068 Uiso 1 1 calc R . . . .
C42 C 0.5597(4) 0.1350(2) 0.25315(17) 0.0487(11) Uani 1 1 d . . . . .
H42 H 0.506945 0.171630 0.254670 0.058 Uiso 1 1 calc R . . . .
C26 C 0.5179(4) 0.5689(2) 0.28442(17) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.503761 0.596079 0.258897 0.054 Uiso 1 1 calc R . . . .
C20 C 0.1565(4) 0.4879(2) 0.40788(16) 0.0482(10) Uani 1 1 d . U . . .
C57 C 0.1993(4) 0.1861(2) 0.17456(16) 0.0480(10) Uani 1 1 d . . . . .
H57A H 0.180538 0.138257 0.178869 0.058 Uiso 1 1 calc R . . . .
H57B H 0.213986 0.191024 0.144198 0.058 Uiso 1 1 calc R . . . .
C45 C 0.7314(3) 0.2614(3) 0.39432(17) 0.0492(11) Uani 1 1 d . . . . .
H45 H 0.685454 0.299582 0.381831 0.059 Uiso 1 1 calc R . . . .
C28 C 0.6074(3) 0.5523(2) 0.35853(18) 0.0505(11) Uani 1 1 d . . . . .
H28 H 0.653191 0.569132 0.383131 0.061 Uiso 1 1 calc R . . . .
C27 C 0.5867(4) 0.5923(2) 0.32054(19) 0.0522(12) Uani 1 1 d . . . . .
H27 H 0.619453 0.635116 0.319475 0.063 Uiso 1 1 calc R . . . .
C38 C 0.7478(4) 0.1135(3) 0.2892(2) 0.0581(13) Uani 1 1 d . . . . .
H38 H 0.752944 0.081965 0.266424 0.070 Uiso 1 1 calc R . . . .
C32 C 0.4288(4) 0.4919(2) 0.20074(16) 0.0505(11) Uani 1 1 d . . . . .
H32A H 0.428456 0.540198 0.193622 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.382808 0.467653 0.177708 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.500213 0.474275 0.202826 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.4360(4) 0.0213(2) 0.40927(17) 0.0507(11) Uani 1 1 d . . . . .
C54 C 0.7371(3) 0.3988(3) 0.29869(18) 0.0520(12) Uani 1 1 d . . . . .
H54A H 0.740613 0.365482 0.322790 0.062 Uiso 1 1 calc R . . . .
H54B H 0.690488 0.436073 0.305000 0.062 Uiso 1 1 calc R . . . .
C47 C 0.8405(4) 0.2925(3) 0.41262(19) 0.0554(12) Uani 1 1 d . . . . .
H47A H 0.887663 0.256635 0.425603 0.083 Uiso 1 1 calc GR . . . .
H47B H 0.832201 0.326290 0.435019 0.083 Uiso 1 1 calc GR . . . .
H47C H 0.870198 0.314039 0.388721 0.083 Uiso 1 1 calc GR . . . .
C52 C 0.9237(4) 0.3727(3) 0.2843(2) 0.0655(15) Uani 1 1 d . . . . .
H52A H 0.991856 0.393601 0.281270 0.079 Uiso 1 1 calc R . . . .
H52B H 0.936244 0.338496 0.307937 0.079 Uiso 1 1 calc R . . . .
C40 C 0.8288(3) 0.1732(3) 0.3545(2) 0.0592(14) Uani 1 1 d . . . . .
H40 H 0.888804 0.181860 0.375587 0.071 Uiso 1 1 calc R . . . .
C50 C 0.7672(4) 0.3091(3) 0.2428(2) 0.0572(13) Uani 1 1 d . . . . .
H50A H 0.772026 0.272099 0.264565 0.069 Uiso 1 1 calc R . . . .
H50B H 0.739206 0.289748 0.213763 0.069 Uiso 1 1 calc R . . . .
C39 C 0.8348(4) 0.1248(3) 0.3217(2) 0.0725(18) Uani 1 1 d . . . . .
H39 H 0.897358 0.099683 0.321529 0.087 Uiso 1 1 calc R . . . .
C44 C 0.5048(4) 0.0665(3) 0.25941(19) 0.0590(13) Uani 1 1 d . . . . .
H44A H 0.556846 0.030066 0.262539 0.089 Uiso 1 1 calc GR . . . .
H44B H 0.451627 0.057533 0.233855 0.089 Uiso 1 1 calc GR . . . .
H44C H 0.471268 0.068582 0.285768 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.8788(4) 0.3379(3) 0.2413(2) 0.0674(15) Uani 1 1 d . . . . .
H51A H 0.925922 0.300648 0.235520 0.081 Uiso 1 1 calc R . . . .
H51B H 0.875499 0.370813 0.217004 0.081 Uiso 1 1 calc R . . . .
C43 C 0.5931(5) 0.1385(3) 0.2072(2) 0.0647(14) Uani 1 1 d . . . . .
H43A H 0.625397 0.182500 0.203432 0.097 Uiso 1 1 calc GR . . . .
H43B H 0.531405 0.132771 0.184787 0.097 Uiso 1 1 calc GR . . . .
H43C H 0.643651 0.102476 0.204384 0.097 Uiso 1 1 calc GR . . . .
C202 C 0.5074(5) 0.2115(4) 0.5167(2) 0.0763(17) Uani 1 1 d . . . . .
H202 H 0.535453 0.167049 0.517597 0.092 Uiso 1 1 calc R . . . .
C35 C 0.7085(5) 0.4486(4) 0.4225(2) 0.0758(17) Uani 1 1 d . . . . .
H35A H 0.749295 0.438066 0.399050 0.114 Uiso 1 1 calc GR . . . .
H35B H 0.724814 0.415669 0.446212 0.114 Uiso 1 1 calc GR . . . .
H35C H 0.726347 0.494116 0.433700 0.114 Uiso 1 1 calc GR . . . .
C53 C 0.8492(4) 0.4276(3) 0.2972(2) 0.0691(17) Uani 1 1 d . . . . .
H53A H 0.844516 0.465002 0.275684 0.083 Uiso 1 1 calc R . . . .
H53B H 0.878135 0.446106 0.326282 0.083 Uiso 1 1 calc R . . . .
C8 C 0.5369(4) 0.0269(3) 0.4437(2) 0.0670(16) Uani 1 1 d . . . . .
H8A H 0.594609 0.043741 0.429484 0.101 Uiso 1 1 calc GR . . . .
H8B H 0.555020 -0.017770 0.456340 0.101 Uiso 1 1 calc GR . . . .
H8C H 0.524548 0.058205 0.466940 0.101 Uiso 1 1 calc GR . . . .
C64 C 0.3572(8) 0.3646(5) 0.0706(5) 0.058(3) Uani 0.609(5) 1 d D . P A 1
H64A H 0.358837 0.350343 0.101049 0.087 Uiso 0.609(5) 1 calc GR . P A 1
H64B H 0.289889 0.351877 0.053407 0.087 Uiso 0.609(5) 1 calc GR . P A 1
H64C H 0.365916 0.413751 0.069478 0.087 Uiso 0.609(5) 1 calc GR . P A 1
C201 C 0.4408(5) 0.2338(4) 0.4787(2) 0.0784(19) Uani 1 1 d . . . . .
H201 H 0.423935 0.204886 0.454125 0.094 Uiso 1 1 calc R . . . .
C62 C 0.4490(15) 0.3561(5) 0.0033(3) 0.068(4) Uani 0.609(5) 1 d D . P A 1
H62A H 0.472038 0.403327 0.004525 0.102 Uiso 0.609(5) 1 calc GR . P A 1
H62B H 0.378073 0.353053 -0.013237 0.102 Uiso 0.609(5) 1 calc GR . P A 1
H62C H 0.496876 0.328832 -0.011262 0.102 Uiso 0.609(5) 1 calc GR . P A 1
C46 C 0.6811(4) 0.2310(4) 0.4323(2) 0.0711(16) Uani 1 1 d . . . . .
H46A H 0.607107 0.221154 0.421970 0.107 Uiso 1 1 calc GR . . . .
H46B H 0.686726 0.263457 0.456486 0.107 Uiso 1 1 calc GR . . . .
H46C H 0.717588 0.189181 0.442398 0.107 Uiso 1 1 calc GR . . . .
C203 C 0.5318(6) 0.2535(4) 0.5523(2) 0.084(2) Uani 1 1 d . . . . .
H203 H 0.577676 0.238209 0.577332 0.100 Uiso 1 1 calc R . . . .
C34 C 0.5270(5) 0.4673(4) 0.44026(19) 0.0784(18) Uani 1 1 d . . . . .
H34A H 0.534456 0.516154 0.444880 0.118 Uiso 1 1 calc GR . . . .
H34B H 0.553820 0.443558 0.467511 0.118 Uiso 1 1 calc GR . . . .
H34C H 0.452880 0.456109 0.431436 0.118 Uiso 1 1 calc GR . . . .
C200 C 0.4011(5) 0.2985(4) 0.4782(2) 0.086(2) Uani 1 1 d . . . . .
H200 H 0.358096 0.314747 0.452647 0.103 Uiso 1 1 calc R . . . .
C204 C 0.4890(6) 0.3189(4) 0.5518(2) 0.086(2) Uani 1 1 d . . . . .
H204 H 0.504813 0.347905 0.576385 0.104 Uiso 1 1 calc R . . . .
C10 C 0.3469(5) -0.0044(4) 0.4318(3) 0.124(4) Uani 1 1 d . . . . .
H10A H 0.333510 0.028016 0.454245 0.186 Uiso 1 1 calc GR . . . .
H10B H 0.366163 -0.048211 0.445465 0.186 Uiso 1 1 calc GR . . . .
H10C H 0.283635 -0.009553 0.410086 0.186 Uiso 1 1 calc GR . . . .
C61 C 0.4489(6) 0.3289(4) 0.0510(2) 0.0499(19) Uani 0.609(5) 1 d D . P A 1
C67 C 0.6605(9) 0.2118(6) 0.0995(4) 0.090(4) Uani 0.609(5) 1 d D U P A 1
H67A H 0.665773 0.214770 0.131461 0.135 Uiso 0.609(5) 1 calc GR . P A 1
H67B H 0.711017 0.178534 0.091990 0.135 Uiso 0.609(5) 1 calc GR . P A 1
H67C H 0.589502 0.197875 0.086942 0.135 Uiso 0.609(5) 1 calc GR . P A 1
C205 C 0.4230(6) 0.3401(4) 0.5145(3) 0.094(2) Uani 1 1 d . . . . .
H205 H 0.392512 0.383814 0.513829 0.112 Uiso 1 1 calc R . . . .
C22 C 0.1067(6) 0.5372(4) 0.3713(2) 0.0533(17) Uani 0.708(7) 1 d . U P B 1
H22A H 0.162121 0.558395 0.357656 0.080 Uiso 0.708(7) 1 calc GR . P B 1
H22B H 0.067055 0.572147 0.384162 0.080 Uiso 0.708(7) 1 calc GR . P B 1
H22C H 0.059536 0.512027 0.349173 0.080 Uiso 0.708(7) 1 calc GR . P B 1
C9 C 0.4630(6) -0.0298(3) 0.3735(2) 0.091(2) Uani 1 1 d . . . . .
H9A H 0.399580 -0.039418 0.352692 0.136 Uiso 1 1 calc GR . . . .
H9B H 0.490095 -0.071820 0.387675 0.136 Uiso 1 1 calc GR . . . .
H9C H 0.516066 -0.009783 0.357881 0.136 Uiso 1 1 calc GR . . . .
C68 C 0.7928(7) 0.3072(6) 0.1069(3) 0.090(4) Uani 0.609(5) 1 d D U P A 1
H68A H 0.810227 0.351874 0.096326 0.134 Uiso 0.609(5) 1 calc GR . P A 1
H68B H 0.847862 0.274946 0.102511 0.134 Uiso 0.609(5) 1 calc GR . P A 1
H68C H 0.787465 0.309897 0.138131 0.134 Uiso 0.609(5) 1 calc GR . P A 1
C71 C 0.6951(10) 0.4601(6) 0.1271(4) 0.076(3) Uani 0.609(5) 1 d . U P A 1
H71A H 0.655724 0.460104 0.151800 0.114 Uiso 0.609(5) 1 calc GR . P A 1
H71B H 0.722922 0.505441 0.123405 0.114 Uiso 0.609(5) 1 calc GR . P A 1
H71C H 0.753147 0.427821 0.132840 0.114 Uiso 0.609(5) 1 calc GR . P A 1
C21 C 0.0648(7) 0.4622(4) 0.4318(3) 0.066(2) Uani 0.708(7) 1 d . U P B 1
H21A H 0.010836 0.440731 0.410459 0.100 Uiso 0.708(7) 1 calc GR . P B 1
H21B H 0.034220 0.500607 0.445406 0.100 Uiso 0.708(7) 1 calc GR . P B 1
H21C H 0.092108 0.429343 0.454395 0.100 Uiso 0.708(7) 1 calc GR . P B 1
C23 C 0.2374(7) 0.5248(5) 0.4411(3) 0.073(2) Uani 0.708(7) 1 d . U P B 1
H23A H 0.267591 0.493195 0.463977 0.110 Uiso 0.708(7) 1 calc GR . P B 1
H23B H 0.203272 0.562077 0.454330 0.110 Uiso 0.708(7) 1 calc GR . P B 1
H23C H 0.293158 0.542890 0.426136 0.110 Uiso 0.708(7) 1 calc GR . P B 1
C70 C 0.6739(8) 0.4527(6) 0.0437(3) 0.071(3) Uani 0.609(5) 1 d . U P A 1
H70A H 0.739045 0.426648 0.045857 0.107 Uiso 0.609(5) 1 calc GR . P A 1
H70B H 0.689594 0.500964 0.041937 0.107 Uiso 0.609(5) 1 calc GR . P A 1
H70C H 0.626369 0.438905 0.017385 0.107 Uiso 0.609(5) 1 calc GR . P A 1
C69 C 0.6214(8) 0.4392(5) 0.0847(3) 0.064(2) Uani 0.609(5) 1 d . U P A 1
C72 C 0.5277(9) 0.4876(5) 0.0839(3) 0.068(2) Uani 0.609(5) 1 d . U P A 1
H72A H 0.484624 0.486322 0.054883 0.102 Uiso 0.609(5) 1 calc GR . P A 1
H72B H 0.553438 0.533738 0.090132 0.102 Uiso 0.609(5) 1 calc GR . P A 1
H72C H 0.485467 0.473624 0.106084 0.102 Uiso 0.609(5) 1 calc GR . P A 1
C66 C 0.6951(8) 0.2748(6) 0.0311(2) 0.090(3) Uani 0.609(5) 1 d D U P A 1
H66A H 0.633001 0.251721 0.015876 0.135 Uiso 0.609(5) 1 calc GR . P A 1
H66B H 0.757727 0.248193 0.028379 0.135 Uiso 0.609(5) 1 calc GR . P A 1
H66C H 0.701026 0.319576 0.018098 0.135 Uiso 0.609(5) 1 calc GR . P A 1
C65 C 0.6850(6) 0.2829(5) 0.0806(3) 0.082(3) Uani 0.609(5) 1 d D U P A 1
C63 C 0.4248(9) 0.2512(3) 0.0486(3) 0.076(3) Uani 0.609(5) 1 d D . P A 1
H63A H 0.477884 0.227949 0.034542 0.114 Uiso 0.609(5) 1 calc GR . P A 1
H63B H 0.355465 0.243605 0.031471 0.114 Uiso 0.609(5) 1 calc GR . P A 1
H63C H 0.426090 0.233404 0.078265 0.114 Uiso 0.609(5) 1 calc GR . P A 1
C22A C 0.1990(15) 0.5622(9) 0.3980(6) 0.058(3) Uani 0.292(7) 1 d . U P B 2
H22D H 0.267817 0.569491 0.415606 0.087 Uiso 0.292(7) 1 calc GR . P B 2
H22E H 0.149838 0.596475 0.405461 0.087 Uiso 0.292(7) 1 calc GR . P B 2
H22F H 0.205067 0.565885 0.366826 0.087 Uiso 0.292(7) 1 calc GR . P B 2
C23A C 0.1775(15) 0.4749(10) 0.4584(6) 0.059(3) Uani 0.292(7) 1 d . U P B 2
H23D H 0.151971 0.429780 0.464611 0.088 Uiso 0.292(7) 1 calc GR . P B 2
H23E H 0.140733 0.508989 0.473303 0.088 Uiso 0.292(7) 1 calc GR . P B 2
H23F H 0.252845 0.477664 0.468908 0.088 Uiso 0.292(7) 1 calc GR . P B 2
C21A C 0.0363(14) 0.4910(9) 0.3911(6) 0.059(3) Uani 0.292(7) 1 d . U P B 2
H21D H 0.024253 0.491899 0.358965 0.088 Uiso 0.292(7) 1 calc GR . P B 2
H21E H 0.006964 0.531936 0.402292 0.088 Uiso 0.292(7) 1 calc GR . P B 2
H21F H 0.002210 0.451113 0.401344 0.088 Uiso 0.292(7) 1 calc GR . P B 2
C63A C 0.450(3) 0.3722(11) 0.0040(5) 0.072(3) Uani 0.391(5) 1 d D U P A 2
H63D H 0.520019 0.378668 -0.003809 0.108 Uiso 0.391(5) 1 calc GR . P A 2
H63E H 0.402283 0.406380 -0.010819 0.108 Uiso 0.391(5) 1 calc GR . P A 2
H63F H 0.424261 0.327034 -0.005085 0.108 Uiso 0.391(5) 1 calc GR . P A 2
C61A C 0.4554(11) 0.3796(6) 0.0547(4) 0.070(2) Uani 0.391(5) 1 d D U P A 2
C64A C 0.4628(14) 0.4569(6) 0.0667(5) 0.076(3) Uani 0.391(5) 1 d D U P A 2
H64D H 0.470497 0.462147 0.098617 0.114 Uiso 0.391(5) 1 calc GR . P A 2
H64E H 0.398848 0.479879 0.053093 0.114 Uiso 0.391(5) 1 calc GR . P A 2
H64F H 0.523487 0.476781 0.056013 0.114 Uiso 0.391(5) 1 calc GR . P A 2
C62A C 0.3523(19) 0.3505(10) 0.0685(10) 0.071(3) Uani 0.391(5) 1 d D U P A 2
H62D H 0.346479 0.302280 0.061194 0.106 Uiso 0.391(5) 1 calc GR . P A 2
H62E H 0.291796 0.374665 0.052841 0.106 Uiso 0.391(5) 1 calc GR . P A 2
H62F H 0.354359 0.356250 0.100136 0.106 Uiso 0.391(5) 1 calc GR . P A 2
C69A C 0.7052(10) 0.3744(6) 0.0860(4) 0.071(2) Uani 0.391(5) 1 d D U P A 2
C72A C 0.7135(17) 0.4334(8) 0.1203(5) 0.075(3) Uani 0.391(5) 1 d D U P A 2
H72D H 0.667361 0.470507 0.108571 0.113 Uiso 0.391(5) 1 calc GR . P A 2
H72E H 0.785949 0.449539 0.126170 0.113 Uiso 0.391(5) 1 calc GR . P A 2
H72F H 0.692320 0.416855 0.147526 0.113 Uiso 0.391(5) 1 calc GR . P A 2
C70A C 0.7147(13) 0.4047(7) 0.0399(4) 0.074(2) Uani 0.391(5) 1 d D U P A 2
H70D H 0.758795 0.375250 0.024878 0.110 Uiso 0.391(5) 1 calc GR . P A 2
H70E H 0.746247 0.449796 0.043499 0.110 Uiso 0.391(5) 1 calc GR . P A 2
H70F H 0.644856 0.408098 0.022396 0.110 Uiso 0.391(5) 1 calc GR . P A 2
C71A C 0.7995(15) 0.3250(8) 0.0999(6) 0.076(3) Uani 0.391(5) 1 d D U P A 2
H71D H 0.805588 0.315451 0.131298 0.113 Uiso 0.391(5) 1 calc GR . P A 2
H71E H 0.864334 0.346123 0.093731 0.113 Uiso 0.391(5) 1 calc GR . P A 2
H71F H 0.787526 0.282779 0.083358 0.113 Uiso 0.391(5) 1 calc GR . P A 2
C66A C 0.6213(11) 0.2363(8) 0.0190(4) 0.070(2) Uani 0.391(5) 1 d D U P A 2
H66D H 0.586695 0.270405 -0.001310 0.104 Uiso 0.391(5) 1 calc GR . P A 2
H66E H 0.609825 0.191391 0.005771 0.104 Uiso 0.391(5) 1 calc GR . P A 2
H66F H 0.696576 0.245734 0.024966 0.104 Uiso 0.391(5) 1 calc GR . P A 2
C65A C 0.5745(9) 0.2387(6) 0.0628(4) 0.068(2) Uani 0.391(5) 1 d D U P A 2
C68A C 0.6440(13) 0.1947(12) 0.0981(6) 0.076(3) Uani 0.391(5) 1 d D U P A 2
H68D H 0.717352 0.208540 0.100079 0.114 Uiso 0.391(5) 1 calc GR . P A 2
H68E H 0.637162 0.146923 0.089694 0.114 Uiso 0.391(5) 1 calc GR . P A 2
H68F H 0.620778 0.201000 0.126563 0.114 Uiso 0.391(5) 1 calc GR . P A 2
C67A C 0.4617(9) 0.2075(8) 0.0545(5) 0.069(3) Uani 0.391(5) 1 d D U P A 2
H67D H 0.428991 0.212554 0.080970 0.103 Uiso 0.391(5) 1 calc GR . P A 2
H67E H 0.466120 0.159451 0.047414 0.103 Uiso 0.391(5) 1 calc GR . P A 2
H67F H 0.419331 0.231076 0.030097 0.103 Uiso 0.391(5) 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 2.2163(13) . ?
Cu1 C48 1.952(4) . ?
Al1 O1 2.011(2) . ?
Al1 N1 1.935(3) . ?
Al1 N2 1.931(3) . ?
Al1 N4 1.908(3) . ?
Al1 N3 1.921(3) . ?
Al1 C48 2.358(4) . ?
P1 C61 1.848(7) . ?
P1 C69 2.054(9) . ?
P1 C65 1.833(8) . ?
P1 C61A 1.890(14) . ?
P1 C69A 1.821(12) . ?
P1 C65A 2.114(12) . ?
O1 C1 1.391(4) . ?
O1 C15 1.394(4) . ?
N1 C2 1.388(4) . ?
N1 C36 1.443(4) . ?
N2 C16 1.389(5) . ?
N2 C24 1.440(5) . ?
N4 C48 1.341(5) . ?
N4 C49 1.449(5) . ?
N3 C48 1.333(5) . ?
N3 C55 1.446(5) . ?
C1 C6 1.368(5) . ?
C1 C2 1.393(5) . ?
C15 C16 1.397(5) . ?
C15 C14 1.366(5) . ?
C16 C17 1.404(5) . ?
C6 C11 1.532(5) . ?
C6 C5 1.406(5) . ?
C2 C3 1.407(5) . ?
C14 C11 1.540(5) . ?
C14 C19 1.407(5) . ?
C17 C18 1.391(6) . ?
C24 C25 1.411(6) . ?
C24 C29 1.400(6) . ?
C11 C12 1.541(5) . ?
C11 C13 1.530(5) . ?
C3 C4 1.398(5) . ?
C5 C4 1.389(5) . ?
C18 C19 1.403(6) . ?
C18 C20 1.547(5) . ?
C25 C30 1.517(6) . ?
C25 C26 1.402(5) . ?
C55 C56 1.538(5) . ?
C55 C60 1.530(5) . ?
C29 C33 1.529(7) . ?
C29 C28 1.396(6) . ?
C4 C7 1.545(5) . ?
C56 C57 1.514(6) . ?
C49 C54 1.523(7) . ?
C49 C50 1.533(6) . ?
C36 C37 1.399(6) . ?
C36 C41 1.407(6) . ?
C30 C31 1.535(6) . ?
C30 C32 1.528(6) . ?
C60 C59 1.532(6) . ?
C58 C59 1.514(6) . ?
C58 C57 1.515(6) . ?
C37 C42 1.514(7) . ?
C37 C38 1.386(6) . ?
C41 C45 1.523(7) . ?
C41 C40 1.393(6) . ?
C33 C35 1.525(8) . ?
C33 C34 1.509(8) . ?
C42 C44 1.525(7) . ?
C42 C43 1.515(7) . ?
C26 C27 1.367(7) . ?
C20 C22 1.523(8) . ?
C20 C21 1.542(9) . ?
C20 C23 1.503(9) . ?
C20 C22A 1.583(19) . ?
C20 C23A 1.532(19) . ?
C20 C21A 1.530(19) . ?
C45 C47 1.531(6) . ?
C45 C46 1.515(7) . ?
C28 C27 1.378(7) . ?
C38 C39 1.378(8) . ?
C7 C8 1.523(7) . ?
C7 C10 1.490(8) . ?
C7 C9 1.543(9) . ?
C54 C53 1.532(6) . ?
C52 C51 1.499(8) . ?
C52 C53 1.511(8) . ?
C40 C39 1.377(8) . ?
C50 C51 1.525(6) . ?
C202 C201 1.387(9) . ?
C202 C203 1.349(9) . ?
C64 C61 1.545(7) . ?
C201 C200 1.350(10) . ?
C62 C61 1.536(7) . ?
C203 C204 1.378(10) . ?
C200 C205 1.356(10) . ?
C204 C205 1.362(9) . ?
C61 C63 1.537(6) . ?
C67 C65 1.541(7) . ?
C68 C65 1.544(7) . ?
C71 C69 1.522(15) . ?
C70 C69 1.516(11) . ?
C69 C72 1.510(14) . ?
C66 C65 1.532(7) . ?
C63A C61A 1.533(8) . ?
C61A C64A 1.542(8) . ?
C61A C62A 1.536(8) . ?
C69A C72A 1.537(8) . ?
C69A C70A 1.536(7) . ?
C69A C71A 1.537(8) . ?
C66A C65A 1.533(7) . ?
C65A C68A 1.535(8) . ?
C65A C67A 1.536(7) . ?

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
C48 Cu1 P1 179.04(13) . . ?
O1 Al1 C48 129.32(13) . . ?
N1 Al1 O1 80.13(11) . . ?
N1 Al1 C48 113.93(14) . . ?
N2 Al1 O1 80.12(12) . . ?
N2 Al1 N1 126.87(15) . . ?
N2 Al1 C48 116.77(14) . . ?
N4 Al1 O1 163.92(14) . . ?
N4 Al1 N1 104.63(14) . . ?
N4 Al1 N2 107.73(14) . . ?
N4 Al1 N3 69.07(14) . . ?
N4 Al1 C48 34.65(14) . . ?
N3 Al1 O1 94.92(12) . . ?
N3 Al1 N1 114.57(14) . . ?
N3 Al1 N2 115.89(14) . . ?
N3 Al1 C48 34.42(13) . . ?
C61 P1 Cu1 110.1(2) . . ?
C61 P1 C69 105.8(4) . . ?
C69 P1 Cu1 105.6(3) . . ?
C65 P1 Cu1 111.2(2) . . ?
C65 P1 C61 115.7(4) . . ?
C65 P1 C69 107.7(4) . . ?
C61A P1 Cu1 109.7(3) . . ?
C61A P1 C65A 101.8(5) . . ?
C69A P1 Cu1 114.4(4) . . ?
C69A P1 C61A 116.7(5) . . ?
C69A P1 C65A 105.0(5) . . ?
C65A P1 Cu1 108.0(3) . . ?
C1 O1 Al1 114.99(19) . . ?
C1 O1 C15 112.8(3) . . ?
C15 O1 Al1 115.0(2) . . ?
C2 N1 Al1 115.9(2) . . ?
C2 N1 C36 113.7(3) . . ?
C36 N1 Al1 128.7(2) . . ?
C16 N2 Al1 116.3(2) . . ?
C16 N2 C24 115.6(3) . . ?
C24 N2 Al1 127.8(2) . . ?
C48 N4 Al1 91.3(2) . . ?
C48 N4 C49 122.6(3) . . ?
C49 N4 Al1 146.0(3) . . ?
C48 N3 Al1 91.1(2) . . ?
C48 N3 C55 121.9(3) . . ?
C55 N3 Al1 146.9(3) . . ?
O1 C1 C2 112.8(3) . . ?
C6 C1 O1 120.4(3) . . ?
C6 C1 C2 126.8(3) . . ?
O1 C15 C16 112.8(3) . . ?
C14 C15 O1 120.0(3) . . ?
C14 C15 C16 127.1(3) . . ?
N2 C16 C15 115.6(3) . . ?
N2 C16 C17 129.6(3) . . ?
C15 C16 C17 114.8(3) . . ?
C1 C6 C11 117.7(3) . . ?
C1 C6 C5 116.1(3) . . ?
C5 C6 C11 126.2(3) . . ?
N1 C2 C1 115.9(3) . . ?
N1 C2 C3 129.2(3) . . ?
C1 C2 C3 114.8(3) . . ?
C15 C14 C11 118.0(3) . . ?
C15 C14 C19 115.8(3) . . ?
C19 C14 C11 126.2(3) . . ?
C18 C17 C16 121.1(4) . . ?
C25 C24 N2 119.3(4) . . ?
C29 C24 N2 120.9(4) . . ?
C29 C24 C25 119.8(4) . . ?
C6 C11 C14 107.6(3) . . ?
C6 C11 C12 108.4(3) . . ?
C14 C11 C12 109.0(3) . . ?
C13 C11 C6 110.9(3) . . ?
C13 C11 C14 111.6(3) . . ?
C13 C11 C12 109.3(3) . . ?
Cu1 C48 Al1 178.5(2) . . ?
N4 C48 Cu1 124.5(3) . . ?
N4 C48 Al1 54.00(18) . . ?
N3 C48 Cu1 127.0(3) . . ?
N3 C48 Al1 54.53(19) . . ?
N3 C48 N4 108.5(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C5 C6 120.7(3) . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 C20 119.2(4) . . ?
C19 C18 C20 120.3(4) . . ?
C24 C25 C30 121.7(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 C30 119.0(4) . . ?
N3 C55 C56 113.1(3) . . ?
N3 C55 C60 111.4(3) . . ?
C60 C55 C56 109.3(3) . . ?
C24 C29 C33 122.6(4) . . ?
C28 C29 C24 118.6(4) . . ?
C28 C29 C33 118.8(4) . . ?
C18 C19 C14 120.3(3) . . ?
C3 C4 C7 117.9(4) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C7 121.8(4) . . ?
C57 C56 C55 112.6(4) . . ?
N4 C49 C54 110.4(3) . . ?
N4 C49 C50 112.8(4) . . ?
C54 C49 C50 109.6(4) . . ?
C37 C36 N1 119.7(4) . . ?
C37 C36 C41 120.4(4) . . ?
C41 C36 N1 119.8(4) . . ?
C25 C30 C31 110.5(4) . . ?
C25 C30 C32 113.5(4) . . ?
C32 C30 C31 110.8(4) . . ?
C55 C60 C59 112.9(3) . . ?
C59 C58 C57 111.3(4) . . ?
C58 C59 C60 111.5(4) . . ?
C36 C37 C42 121.8(3) . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 C42 118.8(4) . . ?
C36 C41 C45 122.3(3) . . ?
C40 C41 C36 118.1(5) . . ?
C40 C41 C45 119.5(4) . . ?
C35 C33 C29 112.2(5) . . ?
C34 C33 C29 112.8(4) . . ?
C34 C33 C35 108.7(5) . . ?
C37 C42 C44 112.2(4) . . ?
C37 C42 C43 111.9(4) . . ?
C43 C42 C44 110.4(4) . . ?
C27 C26 C25 120.8(4) . . ?
C18 C20 C22A 113.6(7) . . ?
C22 C20 C18 107.3(4) . . ?
C22 C20 C21 106.6(5) . . ?
C21 C20 C18 112.8(5) . . ?
C23 C20 C18 110.5(4) . . ?
C23 C20 C22 110.5(6) . . ?
C23 C20 C21 109.0(6) . . ?
C23A C20 C18 107.8(7) . . ?
C23A C20 C22A 109.1(11) . . ?
C21A C20 C18 111.3(7) . . ?
C21A C20 C22A 104.5(10) . . ?
C21A C20 C23A 110.5(10) . . ?
C56 C57 C58 111.5(4) . . ?
C41 C45 C47 113.7(4) . . ?
C46 C45 C41 111.9(4) . . ?
C46 C45 C47 109.8(4) . . ?
C27 C28 C29 121.8(5) . . ?
C26 C27 C28 119.8(4) . . ?
C39 C38 C37 120.8(5) . . ?
C8 C7 C4 109.4(4) . . ?
C8 C7 C9 105.9(5) . . ?
C10 C7 C4 112.3(4) . . ?
C10 C7 C8 109.0(5) . . ?
C10 C7 C9 111.7(6) . . ?
C9 C7 C4 108.4(4) . . ?
C49 C54 C53 112.1(4) . . ?
C51 C52 C53 111.8(5) . . ?
C39 C40 C41 121.5(5) . . ?
C51 C50 C49 112.3(4) . . ?
C40 C39 C38 119.8(4) . . ?
C52 C51 C50 111.7(4) . . ?
C203 C202 C201 120.7(7) . . ?
C52 C53 C54 111.6(4) . . ?
C200 C201 C202 118.5(6) . . ?
C202 C203 C204 120.3(6) . . ?
C201 C200 C205 120.9(7) . . ?
C205 C204 C203 118.5(6) . . ?
C64 C61 P1 108.9(6) . . ?
C62 C61 P1 116.9(7) . . ?
C62 C61 C64 108.4(6) . . ?
C62 C61 C63 108.7(5) . . ?
C63 C61 P1 106.0(6) . . ?
C63 C61 C64 107.5(5) . . ?
C200 C205 C204 121.1(8) . . ?
C71 C69 P1 109.0(7) . . ?
C70 C69 P1 113.9(7) . . ?
C70 C69 C71 110.8(8) . . ?
C72 C69 P1 110.6(6) . . ?
C72 C69 C71 103.1(9) . . ?
C72 C69 C70 108.8(8) . . ?
C67 C65 P1 105.3(6) . . ?
C67 C65 C68 107.1(6) . . ?
C68 C65 P1 111.9(7) . . ?
C66 C65 P1 113.8(6) . . ?
C66 C65 C67 108.9(6) . . ?
C66 C65 C68 109.6(6) . . ?
C63A C61A P1 116.6(14) . . ?
C63A C61A C64A 108.5(7) . . ?
C63A C61A C62A 109.1(7) . . ?
C64A C61A P1 104.9(10) . . ?
C62A C61A P1 108.9(14) . . ?
C62A C61A C64A 108.4(7) . . ?
C72A C69A P1 101.4(10) . . ?
C72A C69A C71A 107.9(7) . . ?
C70A C69A P1 114.5(9) . . ?
C70A C69A C72A 108.8(7) . . ?
C70A C69A C71A 108.8(7) . . ?
C71A C69A P1 114.9(10) . . ?
C66A C65A P1 113.5(8) . . ?
C66A C65A C68A 109.3(7) . . ?
C66A C65A C67A 108.7(7) . . ?
C68A C65A P1 105.5(11) . . ?
C68A C65A C67A 108.2(7) . . ?
C67A C65A P1 111.5(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_full_min 0.754

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_7-Ag
_database_code_depnum_ccdc_archive 'CCDC 2085393'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;

_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {7ebd7094-9205-45bf-ae11-f6ffff973fb5}
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H103 Ag Al N4 O2 P'
_chemical_formula_sum            'C66 H103 Ag Al N4 O2 P'
_chemical_formula_weight         1150.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 Al1 Ag1 P1 N4 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3910(8)
_cell_length_b                   19.5868(6)
_cell_length_c                   26.9617(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.038(5)
_cell_angle_gamma                90
_cell_volume                     7432.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11593
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.2330
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70561
_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    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.146
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -28.00   1.00   15.00    --  -41.40 -37.00   0.00   86
  2  ω      2.00  33.00   1.00   15.00    --  -41.40  19.00-180.00   31
  3  ω    -44.00  11.00   1.00   15.00    --  -41.40  57.00 -60.00   55
  4  ω      1.00  36.00   1.00   15.00    --  -41.40  19.00 150.00   35
  5  ω     35.00  89.00   1.00   15.00    --   41.40-125.00-180.00   54
  6  ω     66.00 115.00   1.00   60.00    --  111.00  15.00 -30.00   49
  7  ω     55.00 109.00   1.00   60.00    --  111.00-111.00  90.00   54
  8  ω     40.00  70.00   1.00   60.00    --  111.00 -45.00-150.00   30
  9  ω    111.00 146.00   1.00   60.00    --  111.00 111.00 150.00   35
 10  ω     37.00 109.00   1.00   60.00    --  111.00-111.00-180.00   72
 11  ω     57.00  86.00   1.00   60.00    --  111.00 -61.00  60.00   29
 12  ω     42.00  71.00   1.00   60.00    --  111.00 -45.00-180.00   29
 13  ω     89.00 178.00   1.00   60.00    --  111.00  30.00  30.00   89
 14  ω    148.00 175.00   1.00   60.00    --  111.00  15.00 -30.00   27
 15  ω     39.00  64.00   1.00   60.00    --  111.00 -94.00  90.00   25
 16  ω     36.00  84.00   1.00   60.00    --  111.00 -94.00 -30.00   48
 17  ω     71.00 108.00   1.00   60.00    --  111.00-111.00  60.00   37
 18  ω     74.00 107.00   1.00   60.00    --  111.00 -94.00  90.00   33
 19  ω    129.00 170.00   1.00   60.00    --  111.00  77.00-180.00   41
 20  ω     87.00 170.00   1.00   60.00    --  111.00  45.00 -60.00   83
 21  ω     43.00  71.00   1.00   60.00    --  111.00 -45.00  60.00   28
 22  ω     54.00  91.00   1.00   60.00    --  111.00 -61.00 150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057592000
_diffrn_orient_matrix_UB_12      0.0039380000
_diffrn_orient_matrix_UB_13      -0.0025939000
_diffrn_orient_matrix_UB_21      -0.0280530000
_diffrn_orient_matrix_UB_22      0.0081699000
_diffrn_orient_matrix_UB_23      -0.0580214000
_diffrn_orient_matrix_UB_31      -0.0023523000
_diffrn_orient_matrix_UB_32      0.0781712000
_diffrn_orient_matrix_UB_33      0.0062179000
_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                12164
_reflns_number_total             15310
_reflns_odcompleteness_completeness 99.59
_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.
 
 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         0.868
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         15310
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.030
_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)+(0.1557P)²+15.7728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C19 \\sim C18 \\sim C16 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C45(H45), C52(H52), C49(H49), C30(H30), C33(H33), C42(H42)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C39(H39), C3(H3), C13(H13), C11(H11), C41(H41), C40(H40), C28(H28),
 C27(H27), C26(H26)
3.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C48(H48A,H48B,H48C),
 C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C31(H31A,H31B,
 H31C), C66(H66A,H66B,H66C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C32(H32A,
 H32B,H32C), C62(H62A,H62B,H62C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C),
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C61(H61A,H61B,H61C), C22(H22A,H22B,
 H22C), C65(H65A,H65B,H65C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C34(H34A,
 H34B,H34C), C56(H56A,H56B,H56C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_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 0.24207(3) 0.63997(2) 0.57589(2) 0.05537(16) Uani 1 1 d . . . . .
P1 P 0.13048(10) 0.69899(7) 0.51436(5) 0.0474(3) Uani 1 1 d . . . . .
Al1 Al 0.55700(10) 0.60705(7) 0.71325(5) 0.0346(3) Uani 1 1 d . . . . .
O1 O 0.4481(2) 0.55497(15) 0.70171(11) 0.0366(6) Uani 1 1 d . . . . .
O2 O 0.6161(2) 0.55302(16) 0.77512(11) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.3245(3) 0.5783(2) 0.63385(14) 0.0418(9) Uani 1 1 d . . . . .
N4 N 0.5573(3) 0.67418(19) 0.76427(15) 0.0391(8) Uani 1 1 d . . . . .
N3 N 0.6577(3) 0.5639(2) 0.68988(14) 0.0393(8) Uani 1 1 d . . . . .
N2 N 0.4707(3) 0.64040(19) 0.65396(14) 0.0380(8) Uani 1 1 d . . . . .
C51 C 0.4089(3) 0.5919(2) 0.66065(16) 0.0342(8) Uani 1 1 d . . . . .
C5 C 0.8261(4) 0.4440(3) 0.80365(19) 0.0480(11) Uani 1 1 d . . . . .
H5 H 0.864459 0.420372 0.830171 0.058 Uiso 1 1 calc R . . . .
C2 C 0.7159(4) 0.5189(3) 0.72288(17) 0.0413(10) Uani 1 1 d . . . . .
C1 C 0.6960(3) 0.5150(2) 0.77144(16) 0.0358(9) Uani 1 1 d . . . . .
C10 C 0.6706(4) 0.5583(3) 0.86566(18) 0.0468(11) Uani 1 1 d . . . . .
C37 C 0.5338(4) 0.7456(2) 0.75937(18) 0.0419(10) Uani 1 1 d . . . . .
C38 C 0.4390(4) 0.7664(3) 0.75234(18) 0.0453(11) Uani 1 1 d . . . . .
C15 C 0.6240(4) 0.5868(2) 0.82112(17) 0.0400(10) Uani 1 1 d . . . . .
C6 C 0.7485(4) 0.4820(2) 0.81296(17) 0.0419(10) Uani 1 1 d . . . . .
C4 C 0.8465(4) 0.4411(3) 0.75526(19) 0.0485(12) Uani 1 1 d . . . . .
C39 C 0.4204(5) 0.8373(3) 0.7512(2) 0.0548(13) Uani 1 1 d . . . . .
H39 H 0.357677 0.852046 0.746167 0.066 Uiso 1 1 calc R . . . .
C14 C 0.5864(4) 0.6525(3) 0.81425(18) 0.0445(11) Uani 1 1 d . . . . .
C45 C 0.3577(4) 0.7157(3) 0.7473(2) 0.0493(12) Uani 1 1 d . . . . .
H45 H 0.381707 0.670990 0.739473 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7925(4) 0.4792(3) 0.71578(19) 0.0483(12) Uani 1 1 d . . . . .
H3 H 0.807934 0.478012 0.683970 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5852(5) 0.6882(3) 0.8591(2) 0.0624(17) Uani 1 1 d . . . . .
H13 H 0.556843 0.731024 0.857403 0.075 Uiso 1 1 calc R . . . .
C7 C 0.7199(4) 0.4889(3) 0.86384(17) 0.0482(12) Uani 1 1 d . . . . .
C50 C 0.4649(5) 0.6540(3) 0.5619(2) 0.0577(14) Uani 1 1 d . . . . .
H50A H 0.530391 0.642097 0.564230 0.087 Uiso 1 1 calc GR . . . .
H50B H 0.445184 0.685209 0.534216 0.087 Uiso 1 1 calc GR . . . .
H50C H 0.426567 0.613489 0.556054 0.087 Uiso 1 1 calc GR . . . .
C24 C 0.6695(4) 0.5597(3) 0.63758(19) 0.0512(13) Uani 1 1 d . . . . .
C11 C 0.6710(5) 0.5967(3) 0.9095(2) 0.0601(16) Uani 1 1 d . . . . .
H11 H 0.701390 0.579793 0.940911 0.072 Uiso 1 1 calc R . . . .
C9 C 0.8085(5) 0.4857(4) 0.9081(2) 0.0689(19) Uani 1 1 d . . . . .
H9A H 0.848030 0.524841 0.906481 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.843811 0.444870 0.905133 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.788458 0.485579 0.939852 0.103 Uiso 1 1 calc GR . . . .
C52 C 0.2730(4) 0.5205(3) 0.6504(2) 0.0552(14) Uani 1 1 d . . . . .
H52 H 0.320704 0.486583 0.665458 0.066 Uiso 1 1 calc R . . . .
C36 C 0.6077(5) 0.7944(3) 0.7657(2) 0.0542(13) Uani 1 1 d . . . . .
C41 C 0.5820(6) 0.8637(3) 0.7640(2) 0.0650(17) Uani 1 1 d . . . . .
H41 H 0.629739 0.896478 0.767942 0.078 Uiso 1 1 calc R . . . .
C20 C 0.9315(5) 0.3992(4) 0.7452(2) 0.0639(17) Uani 1 1 d . . . . .
C29 C 0.6256(5) 0.5064(4) 0.60686(19) 0.0604(16) Uani 1 1 d . . . . .
C49 C 0.4530(4) 0.6878(3) 0.61146(18) 0.0443(11) Uani 1 1 d . . . . .
H49 H 0.386609 0.702508 0.606724 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6508(5) 0.4316(3) 0.8695(2) 0.0612(16) Uani 1 1 d . . . . .
H8A H 0.638199 0.432712 0.903073 0.092 Uiso 1 1 calc GR . . . .
H8B H 0.678320 0.388414 0.863876 0.092 Uiso 1 1 calc GR . . . .
H8C H 0.592502 0.437827 0.845091 0.092 Uiso 1 1 calc GR . . . .
C48 C 0.5147(5) 0.7511(3) 0.6240(2) 0.0616(15) Uani 1 1 d . . . . .
H48A H 0.501036 0.772746 0.653566 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.501545 0.782216 0.595887 0.092 Uiso 1 1 calc GR . . . .
H48C H 0.580470 0.738140 0.630325 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.9797(5) 0.3560(4) 0.7908(3) 0.077(2) Uani 1 1 d . . . . .
H21A H 1.006800 0.385465 0.818490 0.116 Uiso 1 1 calc GR . . . .
H21B H 1.028988 0.328755 0.781598 0.116 Uiso 1 1 calc GR . . . .
H21C H 0.933518 0.326611 0.800880 0.116 Uiso 1 1 calc GR . . . .
C30 C 0.5679(5) 0.4519(3) 0.6252(2) 0.0623(16) Uani 1 1 d . . . . .
H30 H 0.563434 0.463381 0.660046 0.075 Uiso 1 1 calc R . . . .
C40 C 0.4907(5) 0.8847(3) 0.7570(2) 0.0599(16) Uani 1 1 d . . . . .
H40 H 0.476297 0.931027 0.756271 0.072 Uiso 1 1 calc R . . . .
C12 C 0.6260(6) 0.6605(4) 0.9064(2) 0.070(2) Uani 1 1 d . . . . .
C46 C 0.2746(5) 0.7344(4) 0.7039(3) 0.0641(16) Uani 1 1 d . . . . .
H46A H 0.250302 0.778456 0.710385 0.096 Uiso 1 1 calc GR . . . .
H46B H 0.225282 0.700889 0.701695 0.096 Uiso 1 1 calc GR . . . .
H46C H 0.296244 0.735701 0.672595 0.096 Uiso 1 1 calc GR . . . .
C59 C 0.0488(5) 0.7457(4) 0.5497(3) 0.0677(16) Uani 1 1 d . . . . .
C54 C 0.2214(6) 0.5402(4) 0.6901(3) 0.076(2) Uani 1 1 d . . . . .
H54A H 0.265588 0.557651 0.718949 0.115 Uiso 1 1 calc GR . . . .
H54B H 0.189627 0.500946 0.699936 0.115 Uiso 1 1 calc GR . . . .
H54C H 0.175466 0.574733 0.677081 0.115 Uiso 1 1 calc GR . . . .
C31 C 0.6134(6) 0.3812(4) 0.6261(3) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.613889 0.367095 0.592092 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.577493 0.349047 0.641406 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.677422 0.383048 0.645495 0.111 Uiso 1 1 calc GR . . . .
C55 C 0.1878(6) 0.7634(3) 0.4778(2) 0.0651(16) Uani 1 1 d . . . . .
C66 C 0.0017(6) 0.6659(4) 0.4203(3) 0.078(2) Uani 1 1 d . . . . .
H66A H -0.041856 0.699389 0.428102 0.116 Uiso 1 1 calc GR . . . .
H66B H -0.033199 0.630179 0.400214 0.116 Uiso 1 1 calc GR . . . .
H66C H 0.044056 0.687014 0.401768 0.116 Uiso 1 1 calc GR . . . .
C47 C 0.3245(5) 0.7091(4) 0.7979(2) 0.0658(16) Uani 1 1 d . . . . .
H47A H 0.375670 0.691927 0.823549 0.099 Uiso 1 1 calc GR . . . .
H47B H 0.271641 0.678184 0.793747 0.099 Uiso 1 1 calc GR . . . .
H47C H 0.305408 0.753094 0.807923 0.099 Uiso 1 1 calc GR . . . .
C53 C 0.2093(6) 0.4869(4) 0.6052(3) 0.077(2) Uani 1 1 d . . . . .
H53A H 0.159157 0.517755 0.590582 0.116 Uiso 1 1 calc GR . . . .
H53B H 0.182411 0.446011 0.615909 0.116 Uiso 1 1 calc GR . . . .
H53C H 0.245877 0.475666 0.580323 0.116 Uiso 1 1 calc GR . . . .
C28 C 0.6400(6) 0.5049(5) 0.5568(2) 0.080(2) Uani 1 1 d . . . . .
H28 H 0.611928 0.470251 0.535224 0.096 Uiso 1 1 calc R . . . .
C32 C 0.4666(6) 0.4484(4) 0.5932(3) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.440506 0.493635 0.588483 0.114 Uiso 1 1 calc GR . . . .
H32B H 0.427916 0.420845 0.610349 0.114 Uiso 1 1 calc GR . . . .
H32C H 0.467924 0.428586 0.560830 0.114 Uiso 1 1 calc GR . . . .
C25 C 0.7267(5) 0.6089(4) 0.6203(3) 0.071(2) Uani 1 1 d . . . . .
C33 C 0.7754(6) 0.6658(5) 0.6528(3) 0.088(3) Uani 1 1 d . . . . .
H33 H 0.735642 0.677551 0.676979 0.106 Uiso 1 1 calc R . . . .
C63 C 0.0592(5) 0.6356(3) 0.4698(3) 0.0648(17) Uani 1 1 d . . . . .
C27 C 0.6935(7) 0.5524(7) 0.5388(3) 0.105(4) Uani 1 1 d . . . . .
H27 H 0.700381 0.550261 0.505337 0.126 Uiso 1 1 calc R . . . .
C62 C 0.0993(7) 0.8106(4) 0.5755(3) 0.083(2) Uani 1 1 d . . . . .
H62A H 0.160544 0.798400 0.595182 0.124 Uiso 1 1 calc GR . . . .
H62B H 0.061585 0.830448 0.597210 0.124 Uiso 1 1 calc GR . . . .
H62C H 0.106857 0.843044 0.549918 0.124 Uiso 1 1 calc GR . . . .
C58 C 0.2701(6) 0.8003(4) 0.5150(3) 0.076(2) Uani 1 1 d . . . . .
H58A H 0.244490 0.826081 0.539283 0.115 Uiso 1 1 calc GR . . . .
H58B H 0.302412 0.830523 0.496172 0.115 Uiso 1 1 calc GR . . . .
H58C H 0.314135 0.766998 0.532314 0.115 Uiso 1 1 calc GR . . . .
C57 C 0.2391(7) 0.7244(5) 0.4412(3) 0.085(2) Uani 1 1 d . . . . .
H57A H 0.283303 0.692413 0.460094 0.127 Uiso 1 1 calc GR . . . .
H57B H 0.272647 0.756320 0.424347 0.127 Uiso 1 1 calc GR . . . .
H57C H 0.193083 0.700324 0.416440 0.127 Uiso 1 1 calc GR . . . .
C60 C 0.0307(6) 0.6998(5) 0.5924(3) 0.083(2) Uani 1 1 d . . . . .
H60A H -0.007956 0.661777 0.578264 0.124 Uiso 1 1 calc GR . . . .
H60B H -0.001504 0.725362 0.614135 0.124 Uiso 1 1 calc GR . . . .
H60C H 0.090210 0.683392 0.611736 0.124 Uiso 1 1 calc GR . . . .
C64 C 0.1280(7) 0.5829(4) 0.4561(3) 0.087(3) Uani 1 1 d . . . . .
H64A H 0.176648 0.605775 0.442899 0.131 Uiso 1 1 calc GR . . . .
H64B H 0.094016 0.552244 0.430912 0.131 Uiso 1 1 calc GR . . . .
H64C H 0.156515 0.557528 0.485844 0.131 Uiso 1 1 calc GR . . . .
C61 C -0.0474(6) 0.7702(4) 0.5184(3) 0.080(2) Uani 1 1 d . . . . .
H61A H -0.036687 0.802245 0.493178 0.120 Uiso 1 1 calc GR . . . .
H61B H -0.082977 0.791936 0.540378 0.120 Uiso 1 1 calc GR . . . .
H61C H -0.082440 0.731843 0.502033 0.120 Uiso 1 1 calc GR . . . .
C26 C 0.7360(6) 0.6021(7) 0.5690(3) 0.102(4) Uani 1 1 d . . . . .
H26 H 0.773191 0.633495 0.555994 0.123 Uiso 1 1 calc R . . . .
C42 C 0.7111(5) 0.7750(4) 0.7723(4) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.714743 0.726041 0.765506 0.096 Uiso 1 1 calc R . . . .
C22 C 0.8945(7) 0.3463(5) 0.7026(3) 0.087(2) Uani 1 1 d . . . . .
H22A H 0.850678 0.315750 0.713657 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.947020 0.320729 0.695427 0.130 Uiso 1 1 calc GR . . . .
H22C H 0.862841 0.369738 0.672558 0.130 Uiso 1 1 calc GR . . . .
C65 C -0.0096(6) 0.5960(4) 0.4968(3) 0.081(2) Uani 1 1 d . . . . .
H65A H 0.026468 0.570664 0.524740 0.122 Uiso 1 1 calc GR . . . .
H65B H -0.047461 0.565181 0.473203 0.122 Uiso 1 1 calc GR . . . .
H65C H -0.050329 0.627800 0.509066 0.122 Uiso 1 1 calc GR . . . .
C23 C 1.0007(6) 0.4443(5) 0.7275(4) 0.106(4) Uani 1 1 d . . . . .
H23A H 0.968874 0.469695 0.698378 0.159 Uiso 1 1 calc GR . . . .
H23B H 1.050173 0.417140 0.718470 0.159 Uiso 1 1 calc GR . . . .
H23C H 1.027849 0.475423 0.754092 0.159 Uiso 1 1 calc GR . . . .
C35 C 0.7891(6) 0.7324(5) 0.6233(4) 0.107(4) Uani 1 1 d . . . . .
H35A H 0.837067 0.724988 0.603886 0.161 Uiso 1 1 calc GR . . . .
H35B H 0.808387 0.768901 0.646942 0.161 Uiso 1 1 calc GR . . . .
H35C H 0.730286 0.744203 0.600876 0.161 Uiso 1 1 calc GR . . . .
C34 C 0.8714(7) 0.6429(6) 0.6835(5) 0.121(5) Uani 1 1 d . . . . .
H34A H 0.862641 0.604903 0.704586 0.181 Uiso 1 1 calc GR . . . .
H34B H 0.900681 0.679885 0.704430 0.181 Uiso 1 1 calc GR . . . .
H34C H 0.911540 0.629360 0.660901 0.181 Uiso 1 1 calc GR . . . .
C16 C 0.6168(10) 0.7005(6) 0.9542(3) 0.131(3) Uani 1 1 d . U . . .
C56 C 0.1212(7) 0.8170(4) 0.4478(3) 0.088(2) Uani 1 1 d . . . . .
H56A H 0.072603 0.794481 0.423424 0.131 Uiso 1 1 calc GR . . . .
H56B H 0.156863 0.846727 0.430461 0.131 Uiso 1 1 calc GR . . . .
H56C H 0.092316 0.843192 0.470592 0.131 Uiso 1 1 calc GR . . . .
C44 C 0.7576(8) 0.8132(6) 0.7353(6) 0.125(4) Uani 1 1 d . . . . .
H44A H 0.718491 0.809924 0.701910 0.187 Uiso 1 1 calc GR . . . .
H44B H 0.818778 0.793541 0.735400 0.187 Uiso 1 1 calc GR . . . .
H44C H 0.765164 0.860261 0.745184 0.187 Uiso 1 1 calc GR . . . .
C43 C 0.7649(7) 0.7887(6) 0.8272(5) 0.117(4) Uani 1 1 d . . . . .
H43A H 0.765081 0.836795 0.834004 0.176 Uiso 1 1 calc GR . . . .
H43B H 0.829112 0.772687 0.831410 0.176 Uiso 1 1 calc GR . . . .
H43C H 0.733868 0.765016 0.850434 0.176 Uiso 1 1 calc GR . . . .
C17 C 0.6636(10) 0.6634(6) 1.0026(3) 0.134(4) Uani 1 1 d . U . . .
H17A H 0.635026 0.619210 1.003354 0.201 Uiso 1 1 calc GR . . . .
H17B H 0.654903 0.689403 1.031506 0.201 Uiso 1 1 calc GR . . . .
H17C H 0.730257 0.658186 1.003574 0.201 Uiso 1 1 calc GR . . . .
C19 C 0.6583(11) 0.7698(6) 0.9537(4) 0.149(4) Uani 1 1 d . U . . .
H19A H 0.722845 0.766129 0.949717 0.224 Uiso 1 1 calc GR . . . .
H19B H 0.656833 0.792441 0.985123 0.224 Uiso 1 1 calc GR . . . .
H19C H 0.622053 0.795580 0.926061 0.224 Uiso 1 1 calc GR . . . .
C18 C 0.5109(11) 0.7085(7) 0.9539(3) 0.147(4) Uani 1 1 d . U . . .
H18A H 0.479978 0.731140 0.923370 0.221 Uiso 1 1 calc GR . . . .
H18B H 0.503345 0.735093 0.982749 0.221 Uiso 1 1 calc GR . . . .
H18C H 0.483040 0.664248 0.955597 0.221 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 P1 2.3572(14) . ?
Ag1 N1 2.130(4) . ?
P1 C59 1.896(7) . ?
P1 C55 1.892(7) . ?
P1 C63 1.877(6) . ?
Al1 O1 1.842(3) . ?
Al1 O2 2.008(3) . ?
Al1 N4 1.902(4) . ?
Al1 N3 1.896(4) . ?
Al1 N2 1.923(4) . ?
Al1 C51 2.320(5) . ?
O1 C51 1.344(5) . ?
O2 C1 1.392(6) . ?
O2 C15 1.389(5) . ?
N1 C51 1.304(6) . ?
N1 C52 1.472(7) . ?
N4 C37 1.439(6) . ?
N4 C14 1.391(6) . ?
N3 C2 1.400(6) . ?
N3 C24 1.457(6) . ?
N2 C51 1.339(6) . ?
N2 C49 1.455(6) . ?
C5 C6 1.407(7) . ?
C5 C4 1.397(7) . ?
C2 C1 1.400(6) . ?
C2 C3 1.394(7) . ?
C1 C6 1.374(6) . ?
C10 C15 1.366(7) . ?
C10 C7 1.540(7) . ?
C10 C11 1.400(7) . ?
C37 C38 1.398(8) . ?
C37 C36 1.414(7) . ?
C38 C39 1.413(7) . ?
C38 C45 1.519(8) . ?
C15 C14 1.394(7) . ?
C6 C7 1.518(6) . ?
C4 C3 1.396(7) . ?
C4 C20 1.544(8) . ?
C39 C40 1.359(9) . ?
C14 C13 1.400(7) . ?
C45 C46 1.532(8) . ?
C45 C47 1.543(8) . ?
C13 C12 1.398(8) . ?
C7 C9 1.555(8) . ?
C7 C8 1.527(9) . ?
C50 C49 1.534(8) . ?
C24 C29 1.400(10) . ?
C24 C25 1.407(9) . ?
C11 C12 1.402(8) . ?
C52 C54 1.474(10) . ?
C52 C53 1.516(8) . ?
C36 C41 1.406(8) . ?
C36 C42 1.511(10) . ?
C41 C40 1.351(10) . ?
C20 C21 1.535(9) . ?
C20 C22 1.555(12) . ?
C20 C23 1.483(10) . ?
C29 C30 1.498(10) . ?
C29 C28 1.409(7) . ?
C49 C48 1.522(8) . ?
C30 C31 1.531(8) . ?
C30 C32 1.533(10) . ?
C12 C16 1.535(9) . ?
C59 C62 1.554(11) . ?
C59 C60 1.525(10) . ?
C59 C61 1.541(11) . ?
C55 C58 1.560(10) . ?
C55 C57 1.552(10) . ?
C55 C56 1.534(11) . ?
C66 C63 1.534(9) . ?
C28 C27 1.359(15) . ?
C25 C33 1.498(13) . ?
C25 C26 1.426(11) . ?
C33 C35 1.561(10) . ?
C33 C34 1.524(11) . ?
C63 C64 1.528(10) . ?
C63 C65 1.553(11) . ?
C27 C26 1.331(17) . ?
C42 C44 1.509(14) . ?
C42 C43 1.545(13) . ?
C16 C17 1.524(11) . ?
C16 C19 1.483(19) . ?
C16 C18 1.531(19) . ?

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
N1 Ag1 P1 171.15(12) . . ?
C59 P1 Ag1 106.6(2) . . ?
C55 P1 Ag1 112.7(2) . . ?
C55 P1 C59 108.8(3) . . ?
C63 P1 Ag1 109.1(2) . . ?
C63 P1 C59 109.1(3) . . ?
C63 P1 C55 110.3(3) . . ?
O1 Al1 O2 92.67(14) . . ?
O1 Al1 N4 112.26(17) . . ?
O1 Al1 N3 112.30(18) . . ?
O1 Al1 N2 70.62(16) . . ?
O1 Al1 C51 35.37(14) . . ?
O2 Al1 C51 128.04(16) . . ?
N4 Al1 O2 80.03(15) . . ?
N4 Al1 N2 105.68(18) . . ?
N4 Al1 C51 113.20(18) . . ?
N3 Al1 O2 79.65(15) . . ?
N3 Al1 N4 131.46(19) . . ?
N3 Al1 N2 106.33(17) . . ?
N3 Al1 C51 114.10(17) . . ?
N2 Al1 O2 163.28(17) . . ?
N2 Al1 C51 35.25(16) . . ?
C51 O1 Al1 92.1(3) . . ?
C1 O2 Al1 115.9(2) . . ?
C15 O2 Al1 115.6(3) . . ?
C15 O2 C1 113.8(4) . . ?
C51 N1 Ag1 127.0(3) . . ?
C51 N1 C52 117.3(4) . . ?
C52 N1 Ag1 114.8(3) . . ?
C37 N4 Al1 129.8(3) . . ?
C14 N4 Al1 116.4(3) . . ?
C14 N4 C37 113.8(4) . . ?
C2 N3 Al1 117.9(3) . . ?
C2 N3 C24 113.9(4) . . ?
C24 N3 Al1 126.7(3) . . ?
C51 N2 Al1 88.8(3) . . ?
C51 N2 C49 123.1(4) . . ?
C49 N2 Al1 148.0(3) . . ?
O1 C51 Al1 52.5(2) . . ?
N1 C51 Al1 174.4(3) . . ?
N1 C51 O1 121.9(4) . . ?
N1 C51 N2 129.7(4) . . ?
N2 C51 Al1 55.9(2) . . ?
N2 C51 O1 108.4(4) . . ?
C4 C5 C6 121.1(5) . . ?
C1 C2 N3 114.6(4) . . ?
C3 C2 N3 130.5(4) . . ?
C3 C2 C1 114.8(4) . . ?
O2 C1 C2 111.8(4) . . ?
C6 C1 O2 121.1(4) . . ?
C6 C1 C2 127.1(4) . . ?
C15 C10 C7 118.5(4) . . ?
C15 C10 C11 115.9(5) . . ?
C11 C10 C7 125.5(4) . . ?
C38 C37 N4 120.1(4) . . ?
C38 C37 C36 120.5(5) . . ?
C36 C37 N4 119.3(5) . . ?
C37 C38 C39 117.7(5) . . ?
C37 C38 C45 122.2(5) . . ?
C39 C38 C45 120.1(5) . . ?
O2 C15 C14 111.3(4) . . ?
C10 C15 O2 121.6(4) . . ?
C10 C15 C14 126.8(4) . . ?
C5 C6 C7 125.7(4) . . ?
C1 C6 C5 115.2(4) . . ?
C1 C6 C7 119.2(4) . . ?
C5 C4 C20 121.0(5) . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 C20 119.0(5) . . ?
C40 C39 C38 122.4(6) . . ?
N4 C14 C15 116.1(4) . . ?
N4 C14 C13 129.0(5) . . ?
C15 C14 C13 114.9(5) . . ?
C38 C45 C46 112.0(5) . . ?
C38 C45 C47 110.5(5) . . ?
C46 C45 C47 111.0(5) . . ?
C2 C3 C4 121.6(4) . . ?
C12 C13 C14 121.1(5) . . ?
C10 C7 C9 108.7(5) . . ?
C6 C7 C10 108.7(4) . . ?
C6 C7 C9 110.8(5) . . ?
C6 C7 C8 109.3(4) . . ?
C8 C7 C10 109.3(5) . . ?
C8 C7 C9 110.0(5) . . ?
C29 C24 N3 119.0(5) . . ?
C29 C24 C25 122.6(5) . . ?
C25 C24 N3 118.4(6) . . ?
C10 C11 C12 120.6(5) . . ?
N1 C52 C54 112.4(5) . . ?
N1 C52 C53 110.3(5) . . ?
C54 C52 C53 112.7(6) . . ?
C37 C36 C42 122.9(5) . . ?
C41 C36 C37 117.6(6) . . ?
C41 C36 C42 119.5(6) . . ?
C40 C41 C36 122.7(6) . . ?
C4 C20 C22 108.8(6) . . ?
C21 C20 C4 113.2(5) . . ?
C21 C20 C22 104.6(6) . . ?
C23 C20 C4 110.5(6) . . ?
C23 C20 C21 111.4(7) . . ?
C23 C20 C22 108.1(7) . . ?
C24 C29 C30 123.3(4) . . ?
C24 C29 C28 116.3(7) . . ?
C28 C29 C30 120.4(7) . . ?
N2 C49 C50 112.3(4) . . ?
N2 C49 C48 110.3(4) . . ?
C48 C49 C50 112.2(5) . . ?
C29 C30 C31 112.6(6) . . ?
C29 C30 C32 111.9(6) . . ?
C31 C30 C32 108.8(6) . . ?
C41 C40 C39 119.2(5) . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 C16 118.3(6) . . ?
C11 C12 C16 121.7(6) . . ?
C62 C59 P1 109.8(5) . . ?
C60 C59 P1 108.5(5) . . ?
C60 C59 C62 106.4(7) . . ?
C60 C59 C61 108.8(6) . . ?
C61 C59 P1 117.1(5) . . ?
C61 C59 C62 105.8(7) . . ?
C58 C55 P1 109.3(4) . . ?
C57 C55 P1 108.7(5) . . ?
C57 C55 C58 103.8(7) . . ?
C56 C55 P1 116.0(6) . . ?
C56 C55 C58 109.2(6) . . ?
C56 C55 C57 109.1(6) . . ?
C27 C28 C29 122.4(9) . . ?
C24 C25 C33 123.4(6) . . ?
C24 C25 C26 115.9(9) . . ?
C26 C25 C33 120.7(8) . . ?
C25 C33 C35 114.7(7) . . ?
C25 C33 C34 111.0(9) . . ?
C34 C33 C35 109.1(7) . . ?
C66 C63 P1 115.1(5) . . ?
C66 C63 C65 108.6(6) . . ?
C64 C63 P1 107.9(5) . . ?
C64 C63 C66 108.1(6) . . ?
C64 C63 C65 106.5(6) . . ?
C65 C63 P1 110.3(5) . . ?
C26 C27 C28 120.3(7) . . ?
C27 C26 C25 122.5(9) . . ?
C36 C42 C43 110.7(8) . . ?
C44 C42 C36 111.1(8) . . ?
C44 C42 C43 110.2(8) . . ?
C17 C16 C12 112.0(7) . . ?
C17 C16 C18 108.2(12) . . ?
C19 C16 C12 110.8(11) . . ?
C19 C16 C17 109.7(10) . . ?
C19 C16 C18 108.0(9) . . ?
C18 C16 C12 108.0(8) . . ?

_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 0.006 -0.040 0.120 17.7 0.0 ?
2 -0.971 0.000 0.500 867.3 116.3 ?
3 -0.006 0.040 0.880 17.7 0.0 ?
4 -0.359 0.500 0.000 867.3 116.3 ?
5 -0.006 0.460 0.380 17.7 0.0 ?
6 0.006 0.540 0.620 17.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.660

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_6-Cu
_database_code_depnum_ccdc_archive 'CCDC 2085392'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;

_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {a0496cf9-2cda-49d9-92d4-1d2268384caa}
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H178 Al2 Cu2 N4 O8 P2, 5(C6 H6)'
_chemical_formula_sum            'C150 H208 Al2 Cu2 N4 O8 P2'
_chemical_formula_weight         2438.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 O2 N2 P1 Cu1 Al1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0313(4)
_cell_length_b                   15.8057(7)
_cell_length_c                   18.8852(9)
_cell_angle_alpha                112.876(4)
_cell_angle_beta                 98.299(3)
_cell_angle_gamma                92.821(3)
_cell_volume                     3522.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      67.6340
_cell_measurement_theta_min      4.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86360
_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_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.491
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  28.00   1.00    5.00    --  -42.28  57.00-180.00   97
  2  ω    -91.00 -64.00   1.00    5.00    --  -42.28 178.00-180.00   27
  3  ω   -111.00 -16.00   1.00    5.00    --  -42.28 -57.00  30.00   95
  4  ω   -128.00 -37.00   1.00    5.00    --  -42.28-178.00 150.00   91
  5  ω    102.00 127.00   1.00    5.00    --   42.28-178.00-180.00   25
  6  ω    -28.00  58.00   1.00    5.00    --   42.28 -38.00 -90.00   86
  7  ω     31.00  96.00   1.00   27.50    --  111.00 -95.00-120.00   65
  8  ω     73.00 100.00   1.00   27.50    --  111.00 -77.00 150.00   27
  9  ω     32.00  57.00   1.00   27.50    --  111.00 -95.00   0.00   25
 10  ω     49.00  90.00   1.00   27.50    --  111.00 -30.00  90.00   41
 11  ω     71.00  98.00   1.00   27.50    --  111.00 -45.00 -30.00   27
 12  ω     67.00  94.00   1.00   27.50    --  111.00-125.00 120.00   27
 13  ω     63.00  93.00   1.00   27.50    --  111.00-125.00   0.00   30
 14  ω     43.00 107.00   1.00   27.50    --  111.00-125.00 150.00   64
 15  ω     48.00  91.00   1.00   27.50    --  111.00 -30.00-120.00   43
 16  ω     45.00  72.00   1.00   27.50    --  111.00 -77.00 150.00   27
 17  ω     74.00 101.00   1.00   27.50    --  111.00 -95.00 150.00   27
 18  ω     30.00  64.00   1.00   27.50    --  111.00 -95.00 150.00   34
 19  ω     36.00  64.00   1.00   27.50    --  111.00 -30.00 150.00   28
 20  ω     62.00  91.00   1.00   27.50    --  111.00 -30.00 -60.00   29
 21  ω     89.00 132.00   1.00   27.50    --  111.00  45.00 120.00   43
 22  ω    145.00 175.00   1.00   27.50    --  111.00  45.00 120.00   30
 23  ω     76.00 118.00   1.00   27.50    --  111.00-125.00-120.00   42
 24  ω     40.00  65.00   1.00   27.50    --  111.00-125.00 120.00   25
 25  ω     42.00  97.00   1.00   27.50    --  111.00 -45.00  30.00   55
 26  ω     86.00 118.00   1.00   27.50    --  111.00-125.00  90.00   32
 27  ω     75.00 118.00   1.00   27.50    --  111.00-125.00-180.00   43
 28  ω     40.00  90.00   1.00   27.50    --  111.00 -30.00-180.00   50
 29  ω     43.00 118.00   1.00   27.50    --  111.00 -61.00 -30.00   75
 30  ω    100.00 169.00   1.00   27.50    --  111.00  45.00  60.00   69
 31  ω     30.00  76.00   1.00   27.50    --  111.00 -95.00 -60.00   46
 32  ω     80.00 107.00   1.00   27.50    --  111.00 -95.00   0.00   27
 33  ω     42.00  75.00   1.00   27.50    --  111.00 -45.00 150.00   33
 34  ω     54.00  81.00   1.00   27.50    --  111.00 -77.00-120.00   27
 35  ω     83.00 118.00   1.00   27.50    --  111.00-125.00 -90.00   35
 36  ω    106.00 177.00   1.00   27.50    --  111.00  30.00 -30.00   71
 37  ω     87.00 114.00   1.00   27.50    --  111.00  30.00  30.00   27
 38  ω    130.00 178.00   1.00   27.50    --  111.00  30.00  30.00   48
 39  ω    123.00 177.00   1.00   27.50    --  111.00   0.00 -60.00   54
 40  ω     85.00 118.00   1.00   27.50    --  111.00-125.00 -30.00   33
 41  ω     73.00 116.00   1.00   27.50    --  111.00-125.00  30.00   43
 42  ω     41.00  69.00   1.00   27.50    --  111.00   0.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031875000
_diffrn_orient_matrix_UB_12      0.0628559000
_diffrn_orient_matrix_UB_13      -0.0452597000
_diffrn_orient_matrix_UB_21      0.0543979000
_diffrn_orient_matrix_UB_22      -0.0693317000
_diffrn_orient_matrix_UB_23      -0.0613869000
_diffrn_orient_matrix_UB_31      -0.1072247000
_diffrn_orient_matrix_UB_32      -0.0508443000
_diffrn_orient_matrix_UB_33      -0.0477266000
_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                7805
_reflns_number_total             14058
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14058
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0973
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.3017
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C72-C71 \\sim C71-C70 \\sim C70-C69 \\sim C69-C68 \\sim C68-C67 \\sim C67-C72
 with sigma of 0.02
 C72-C68 \\sim C72-C68 \\sim C69-C71 \\sim C69-C67 \\sim C67-C71 \\sim C68-C70
 with sigma of 0.04
 C78-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74 \\sim C74-C73 \\sim C73-C78
 with sigma of 0.02
 C78-C74 \\sim C78-C74 \\sim C75-C77 \\sim C75-C73 \\sim C73-C77 \\sim C74-C76
 with sigma of 0.04
 C15-C17 \\sim C17-C16
 with sigma of 0.02
 C15A-C16A \\sim C16A-C17A
 with sigma of 0.02
 C81-C80 \\sim C80-C79 \\sim C79-C84 \\sim C84-C83 \\sim C83-C82 \\sim C82-C81
 with sigma of 0.02
 C81-C83 \\sim C81-C83 \\sim C84-C80 \\sim C84-C82 \\sim C82-C80 \\sim C83-C79
 with sigma of 0.04
 C62-C61 \\sim C61-C66 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.02
 C62-C64 \\sim C62-C64 \\sim C65-C61 \\sim C65-C63 \\sim C63-C61 \\sim C64-C66
 with sigma of 0.04
3. Restrained planarity
 C72, C71, C70, C69, C68, C67
 with sigma of 0.1
 C78, C77, C76, C75, C74, C73
 with sigma of 0.1
 C81, C80, C79, C84, C83, C82
 with sigma of 0.1
 C62, C61, C66, C65, C64, C63
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C72 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C81 \\sim C80 \\sim C79 \\sim C84 \\sim C83 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C62 \\sim C61 \\sim C66 \\sim C65 \\sim C64 \\sim C63: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C80) = Uiso(C79) = Uiso(C84) = Uiso(C83) = Uiso(C82) = Uiso(C81)
5. Rigid body (RIGU) restrains
 C72, C71, C70, C69, C68, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, C77, C76, C75, C74, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C16, C17, C15, C15A, C17A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C80, C79, C84, C83, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61, C66, C65, C64, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed Sof: C78(0.5) H78(0.5) C77(0.5) H77(0.5) C76(0.5) H76(0.5) C75(0.5)
 H75(0.5) C74(0.5) H74(0.5) C73(0.5) H73(0.5) C84(0.5) H84(0.5) C83(0.5)
 H83(0.5) C82(0.5) H82(0.5) C81(0.5) H81(0.5) C80(0.5) H80(0.5) C79(0.5)
 H79(0.5) C62(0.5) H62(0.5) C61(0.5) H61(0.5) C66(0.5) H66(0.5) C65(0.5)
 H65(0.5) C64(0.5) H64(0.5) C63(0.5) H63(0.5)
7.a Ternary CH refined with riding coordinates:
 C45(H45), C42(H42), C30(H30), C33(H33)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C9(H9), C28(H28), C11(H11), C27(H27), C26(H26), C39(H39),
 C38(H38), C40(H40), C72(H72), C71(H71), C70(H70), C69(H69), C68(H68), C67(H67),
  C78(H78), C77(H77), C76(H76), C75(H75), C74(H74), C73(H73), C84(H84),
 C83(H83), C82(H82), C81(H81), C80(H80), C79(H79), C62(H62), C61(H61), C66(H66),
  C65(H65), C64(H64), C63(H63)
7.c Fitted hexagon refined as free rotating group:
 C72(C71,C70,C69,C68,C67), C84(C83,C82,C81,C80,C79)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C51(H51A,H51B,H51C), C47(H47A,H47B,
 H47C), C60(H60A,H60B,H60C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C52(H52A,
 H52B,H52C), C21(H21A,H21B,H21C), C55(H55A,H55B,H55C), C50(H50A,H50B,H50C),
 C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C32(H32A,H32B,H32C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C59(H59A,
 H59B,H59C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C58(H58A,H58B,H58C), C15(H15A,H15B,H15C), C15A(H15D,H15E,
 H15F), C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F)
;
_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 0.59527(5) -0.00519(5) 0.45041(4) 0.0463(2) Uani 1 1 d . . . . .
P1 P 0.72011(10) -0.01649(10) 0.38260(7) 0.0482(3) Uani 1 1 d . . . . .
Al1 Al 0.67863(10) 0.27329(10) 0.70578(8) 0.0396(3) Uani 1 1 d . . . . .
O2 O 0.5574(2) 0.1893(2) 0.67189(19) 0.0434(8) Uani 1 1 d . . . . .
O4 O 0.5432(3) 0.0750(3) 0.5518(2) 0.0510(9) Uani 1 1 d . . . . .
O3 O 0.6797(3) 0.1862(3) 0.6056(2) 0.0545(10) Uani 1 1 d . . . . .
O1 O 0.8148(2) 0.3417(2) 0.71742(19) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.7505(3) 0.2440(3) 0.7845(2) 0.0435(9) Uani 1 1 d . . . . .
N2 N 0.6282(3) 0.3812(3) 0.7029(2) 0.0422(9) Uani 1 1 d . . . . .
C2 C 0.8547(4) 0.2839(3) 0.8127(3) 0.0426(10) Uani 1 1 d . . . . .
C24 C 0.7171(4) 0.1802(3) 0.8163(3) 0.0431(10) Uani 1 1 d . . . . .
C13 C 0.8075(4) 0.4326(3) 0.7228(3) 0.0401(10) Uani 1 1 d . . . . .
C12 C 0.7052(4) 0.4520(4) 0.7129(3) 0.0435(10) Uani 1 1 d . . . . .
C6 C 0.9837(4) 0.3951(3) 0.8015(3) 0.0415(10) Uani 1 1 d . . . . .
C5 C 1.0521(4) 0.3888(4) 0.8630(3) 0.0469(11) Uani 1 1 d . . . . .
H5 H 1.117044 0.423979 0.880583 0.056 Uiso 1 1 calc R U . . .
C7 C 1.0012(4) 0.4590(4) 0.7590(3) 0.0454(11) Uani 1 1 d . . . . .
C29 C 0.6743(4) 0.2111(4) 0.8843(3) 0.0484(12) Uani 1 1 d . . . . .
C36 C 0.5236(4) 0.3963(4) 0.6767(3) 0.0452(11) Uani 1 1 d . . . . .
C8 C 0.8958(4) 0.4937(3) 0.7435(3) 0.0425(10) Uani 1 1 d . . . . .
C1 C 0.8906(4) 0.3387(3) 0.7781(3) 0.0416(10) Uani 1 1 d . . . . .
C3 C 0.9267(4) 0.2775(4) 0.8725(3) 0.0497(12) Uani 1 1 d . . . . .
H3 H 0.909285 0.237439 0.895415 0.060 Uiso 1 1 calc R U . . .
C48 C 0.5911(4) 0.1479(4) 0.6076(3) 0.0481(12) Uani 1 1 d . . . . .
C9 C 0.8797(4) 0.5820(4) 0.7493(3) 0.0517(13) Uani 1 1 d . . . . .
H9 H 0.936989 0.626059 0.762342 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0868(4) 0.5379(4) 0.8061(4) 0.0524(12) Uani 1 1 d . . . . .
H19A H 1.066122 0.576235 0.854149 0.079 Uiso 1 1 calc R U . . .
H19B H 1.098184 0.574126 0.776652 0.079 Uiso 1 1 calc R U . . .
H19C H 1.150076 0.513353 0.817326 0.079 Uiso 1 1 calc R U . . .
C49 C 0.8283(4) 0.0842(4) 0.4383(3) 0.0574(14) Uani 1 1 d . . . . .
C53 C 0.6662(4) -0.0120(4) 0.2845(3) 0.0559(13) Uani 1 1 d . . . . .
C28 C 0.6473(4) 0.1482(4) 0.9147(3) 0.0547(13) Uani 1 1 d . . . . .
H28 H 0.619535 0.168715 0.960346 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0240(4) 0.3303(4) 0.8983(3) 0.0504(12) Uani 1 1 d . . . . .
C11 C 0.6936(4) 0.5399(4) 0.7172(4) 0.0528(12) Uani 1 1 d . . . . .
H11 H 0.626667 0.555403 0.707316 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7788(5) 0.6064(4) 0.7359(4) 0.0569(13) Uani 1 1 d . . . . .
C37 C 0.4558(4) 0.4313(4) 0.7295(3) 0.0479(11) Uani 1 1 d . . . . .
C25 C 0.7292(5) 0.0859(4) 0.7779(4) 0.0585(14) Uani 1 1 d . . . . .
C27 C 0.6605(5) 0.0557(5) 0.8792(4) 0.0595(14) Uani 1 1 d . . . . .
H27 H 0.643537 0.014783 0.901336 0.071 Uiso 1 1 calc R U . . .
C57 C 0.7771(4) -0.1307(4) 0.3638(3) 0.0535(13) Uani 1 1 d . . . . .
C18 C 1.0338(4) 0.4011(4) 0.6805(4) 0.0571(13) Uani 1 1 d . . . . .
H18A H 1.095933 0.374109 0.690059 0.086 Uiso 1 1 calc R U . . .
H18B H 1.047084 0.440170 0.653858 0.086 Uiso 1 1 calc R U . . .
H18C H 0.978645 0.352958 0.648844 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6991(5) 0.0255(5) 0.8108(4) 0.0650(16) Uani 1 1 d . . . . .
H26 H 0.705478 -0.037102 0.785660 0.078 Uiso 1 1 calc R U . . .
C45 C 0.4851(5) 0.4444(5) 0.8143(4) 0.0640(15) Uani 1 1 d . . . . .
H45 H 0.524612 0.393465 0.814884 0.077 Uiso 1 1 calc R U . . .
C41 C 0.4922(4) 0.3794(4) 0.5982(3) 0.0570(14) Uani 1 1 d . . . . .
C39 C 0.3288(5) 0.4381(5) 0.6263(4) 0.0634(15) Uani 1 1 d . . . . .
H39 H 0.263958 0.452647 0.609636 0.076 Uiso 1 1 calc R U . . .
C51 C 0.7832(5) 0.1739(5) 0.4488(5) 0.0724(18) Uani 1 1 d . . . . .
H51A H 0.767327 0.178173 0.399154 0.109 Uiso 1 1 calc R U . . .
H51B H 0.833157 0.225067 0.483723 0.109 Uiso 1 1 calc R U . . .
H51C H 0.720564 0.175408 0.470293 0.109 Uiso 1 1 calc R U . . .
C38 C 0.3598(4) 0.4523(4) 0.7036(4) 0.0562(13) Uani 1 1 d . . . . .
H38 H 0.315058 0.476470 0.738899 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3913(6) 0.4400(5) 0.8529(4) 0.0728(18) Uani 1 1 d . . . . .
H47A H 0.352521 0.491071 0.855961 0.109 Uiso 1 1 calc R U . . .
H47B H 0.414891 0.443265 0.904546 0.109 Uiso 1 1 calc R U . . .
H47C H 0.347361 0.383027 0.822527 0.109 Uiso 1 1 calc R U . . .
C60 C 0.8440(9) -0.1300(6) 0.4374(6) 0.101(3) Uani 1 1 d . . . . .
H60A H 0.904590 -0.085692 0.452503 0.152 Uiso 1 1 calc R U . . .
H60B H 0.865286 -0.190339 0.427167 0.152 Uiso 1 1 calc R U . . .
H60C H 0.804096 -0.113612 0.478801 0.152 Uiso 1 1 calc R U . . .
C46 C 0.5551(6) 0.5328(7) 0.8630(4) 0.098(3) Uani 1 1 d . . . . .
H46A H 0.618036 0.532450 0.842116 0.147 Uiso 1 1 calc R U . . .
H46B H 0.572052 0.537831 0.915822 0.147 Uiso 1 1 calc R U . . .
H46C H 0.519848 0.584415 0.862266 0.147 Uiso 1 1 calc R U . . .
C22 C 1.2027(6) 0.2971(8) 0.9416(5) 0.097(3) Uani 1 1 d . . . . .
H22A H 1.190597 0.233945 0.904454 0.145 Uiso 1 1 calc R U . . .
H22B H 1.253112 0.302358 0.985911 0.145 Uiso 1 1 calc R U . . .
H22C H 1.228625 0.335482 0.917697 0.145 Uiso 1 1 calc R U . . .
C20 C 1.1021(5) 0.3278(5) 0.9677(4) 0.0622(15) Uani 1 1 d . . . . .
C52 C 0.9260(6) 0.0781(7) 0.4030(5) 0.102(3) Uani 1 1 d . . . . .
H52A H 0.951230 0.019556 0.394925 0.153 Uiso 1 1 calc R U . . .
H52B H 0.978486 0.127085 0.437696 0.153 Uiso 1 1 calc R U . . .
H52C H 0.910386 0.083636 0.353801 0.153 Uiso 1 1 calc R U . . .
C40 C 0.3940(5) 0.4030(5) 0.5753(4) 0.0683(17) Uani 1 1 d . . . . .
H40 H 0.373335 0.394083 0.523444 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5600(6) 0.3399(6) 0.5373(4) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.623065 0.324204 0.562320 0.093 Uiso 1 1 calc R U . . .
C21 C 1.0552(6) 0.2686(7) 1.0046(6) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.994213 0.293423 1.023928 0.135 Uiso 1 1 calc R U . . .
H21B H 1.105542 0.268501 1.047045 0.135 Uiso 1 1 calc R U . . .
H21C H 1.036223 0.206468 0.966242 0.135 Uiso 1 1 calc R U . . .
C55 C 0.7449(6) 0.0003(10) 0.2392(6) 0.108(4) Uani 1 1 d . . . . .
H55A H 0.787781 0.058117 0.268581 0.163 Uiso 1 1 calc R U . . .
H55B H 0.710161 0.000192 0.190684 0.163 Uiso 1 1 calc R U . . .
H55C H 0.787714 -0.049357 0.228757 0.163 Uiso 1 1 calc R U . . .
C30 C 0.6593(6) 0.3131(5) 0.9250(4) 0.0682(17) Uani 1 1 d . . . . .
H30 H 0.666223 0.343108 0.889016 0.082 Uiso 1 1 calc R U . . .
C50 C 0.8600(5) 0.0867(5) 0.5213(4) 0.0641(16) Uani 1 1 d . . . . .
H50A H 0.798422 0.083215 0.542988 0.096 Uiso 1 1 calc R U . . .
H50B H 0.903560 0.143225 0.553921 0.096 Uiso 1 1 calc R U . . .
H50C H 0.897609 0.035094 0.518596 0.096 Uiso 1 1 calc R U . . .
C14 C 0.7603(6) 0.7055(5) 0.7445(6) 0.081(2) Uani 1 1 d . . . . .
C31 C 0.5532(6) 0.3242(7) 0.9473(5) 0.090(3) Uani 1 1 d . . . . .
H31A H 0.500531 0.294649 0.901477 0.134 Uiso 1 1 calc R U . . .
H31B H 0.545292 0.388815 0.971168 0.134 Uiso 1 1 calc R U . . .
H31C H 0.545921 0.296380 0.983619 0.134 Uiso 1 1 calc R U . . .
C33 C 0.7727(7) 0.0468(5) 0.7025(5) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.777237 0.095440 0.682665 0.092 Uiso 1 1 calc R U . . .
C44 C 0.5025(7) 0.2501(7) 0.4716(4) 0.097(3) Uani 1 1 d . . . . .
H44A H 0.487773 0.205716 0.493032 0.146 Uiso 1 1 calc R U . . .
H44B H 0.545584 0.225490 0.432842 0.146 Uiso 1 1 calc R U . . .
H44C H 0.438195 0.263011 0.448022 0.146 Uiso 1 1 calc R U . . .
C32 C 0.7433(6) 0.3618(6) 0.9991(5) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.743373 0.328335 1.032028 0.126 Uiso 1 1 calc R U . . .
H32B H 0.728056 0.423713 1.026971 0.126 Uiso 1 1 calc R U . . .
H32C H 0.810636 0.363778 0.984497 0.126 Uiso 1 1 calc R U . . .
C54 C 0.5914(7) 0.0609(7) 0.3009(6) 0.096(3) Uani 1 1 d . . . . .
H54A H 0.551171 0.056116 0.338243 0.145 Uiso 1 1 calc R U . . .
H54B H 0.545435 0.051608 0.253341 0.145 Uiso 1 1 calc R U . . .
H54C H 0.630263 0.121104 0.321567 0.145 Uiso 1 1 calc R U . . .
C56 C 0.5928(7) -0.1012(7) 0.2353(5) 0.098(3) Uani 1 1 d . . . . .
H56A H 0.632740 -0.149020 0.208013 0.146 Uiso 1 1 calc R U . . .
H56B H 0.542488 -0.090235 0.198325 0.146 Uiso 1 1 calc R U . . .
H56C H 0.557384 -0.119991 0.268912 0.146 Uiso 1 1 calc R U . . .
C23 C 1.1249(7) 0.4267(6) 1.0333(4) 0.085(2) Uani 1 1 d . . . . .
H23A H 1.166520 0.465410 1.017118 0.127 Uiso 1 1 calc R U . . .
H23B H 1.162138 0.424132 1.080003 0.127 Uiso 1 1 calc R U . . .
H23C H 1.060309 0.451666 1.043259 0.127 Uiso 1 1 calc R U . . .
C34 C 0.7023(8) -0.0368(6) 0.6391(5) 0.088(2) Uani 1 1 d . . . . .
H34A H 0.705839 -0.088997 0.653055 0.132 Uiso 1 1 calc R U . . .
H34B H 0.725455 -0.051322 0.590083 0.132 Uiso 1 1 calc R U . . .
H34C H 0.631546 -0.022491 0.634333 0.132 Uiso 1 1 calc R U . . .
C59 C 0.6886(6) -0.2088(6) 0.3383(8) 0.117(4) Uani 1 1 d . . . . .
H59A H 0.636360 -0.189036 0.370469 0.175 Uiso 1 1 calc R U . . .
H59B H 0.715535 -0.261803 0.343782 0.175 Uiso 1 1 calc R U . . .
H59C H 0.658116 -0.224695 0.284748 0.175 Uiso 1 1 calc R U . . .
C43 C 0.5940(7) 0.4071(8) 0.5029(5) 0.095(3) Uani 1 1 d . . . . .
H43A H 0.533477 0.423267 0.477619 0.143 Uiso 1 1 calc R U . . .
H43B H 0.637728 0.378469 0.465535 0.143 Uiso 1 1 calc R U . . .
H43C H 0.632130 0.461821 0.543945 0.143 Uiso 1 1 calc R U . . .
C35 C 0.8852(9) 0.0244(7) 0.7219(8) 0.121(4) Uani 1 1 d . . . . .
H35A H 0.923497 0.075885 0.766210 0.181 Uiso 1 1 calc R U . . .
H35B H 0.919298 0.012946 0.677793 0.181 Uiso 1 1 calc R U . . .
H35C H 0.882360 -0.029431 0.733656 0.181 Uiso 1 1 calc R U . . .
C16 C 0.8603(10) 0.7733(8) 0.7749(9) 0.083(4) Uani 0.652(15) 1 d D . P A 1
H16A H 0.894628 0.772974 0.823313 0.125 Uiso 0.652(15) 1 calc R U P A 1
H16B H 0.843014 0.834401 0.783209 0.125 Uiso 0.652(15) 1 calc R U P A 1
H16C H 0.905938 0.755081 0.737279 0.125 Uiso 0.652(15) 1 calc R U P A 1
C17 C 0.6978(9) 0.7492(8) 0.8182(9) 0.086(3) Uani 0.652(15) 1 d D . P A 1
H17A H 0.629815 0.715265 0.805350 0.129 Uiso 0.652(15) 1 calc R U P A 1
H17B H 0.690758 0.812859 0.828357 0.129 Uiso 0.652(15) 1 calc R U P A 1
H17C H 0.736424 0.744974 0.863746 0.129 Uiso 0.652(15) 1 calc R U P A 1
C58 C 0.8466(9) -0.1590(8) 0.3015(8) 0.114(4) Uani 1 1 d . . . . .
H58A H 0.807286 -0.164707 0.252490 0.171 Uiso 1 1 calc R U . . .
H58B H 0.870717 -0.217210 0.296229 0.171 Uiso 1 1 calc R U . . .
H58C H 0.905422 -0.112770 0.316804 0.171 Uiso 1 1 calc R U . . .
C15 C 0.6957(13) 0.7086(9) 0.6794(9) 0.101(5) Uani 0.652(15) 1 d D . P A 1
H15A H 0.725771 0.679090 0.633586 0.151 Uiso 0.652(15) 1 calc R U P A 1
H15B H 0.689511 0.771859 0.687567 0.151 Uiso 0.652(15) 1 calc R U P A 1
H15C H 0.627879 0.677047 0.672617 0.151 Uiso 0.652(15) 1 calc R U P A 1
C72 C 0.8527(5) 0.2613(5) 0.2746(4) 0.117(3) Uani 1 1 d DG U . B -2
H72 H 0.906802 0.255437 0.309775 0.141 Uiso 1 1 calc R U . B -2
C71 C 0.8534(5) 0.2203(4) 0.1949(5) 0.108(3) Uani 1 1 d DG U . B -2
H71 H 0.907902 0.187089 0.176724 0.129 Uiso 1 1 calc R U . B -2
C70 C 0.7726(7) 0.2290(5) 0.1423(4) 0.139(4) Uani 1 1 d DG U . B -2
H70 H 0.773034 0.201622 0.088982 0.167 Uiso 1 1 calc R U . B -2
C69 C 0.6911(6) 0.2787(6) 0.1695(5) 0.136(4) Uani 1 1 d DG U . B -2
H69 H 0.637064 0.284503 0.134289 0.163 Uiso 1 1 calc R U . B -2
C68 C 0.6905(5) 0.3196(5) 0.2492(5) 0.119(3) Uani 1 1 d DG U . B -2
H68 H 0.635963 0.352852 0.267340 0.142 Uiso 1 1 calc R U . B -2
C67 C 0.7713(7) 0.3109(5) 0.3017(4) 0.113(3) Uani 1 1 d DG U . B -2
H67 H 0.770831 0.338320 0.355084 0.136 Uiso 1 1 calc R U . B -2
C78 C 0.894(2) 0.0111(19) 0.9872(11) 0.095(6) Uani 0.5 1 d D U P C -2
H78 H 0.824038 0.020834 0.989062 0.113 Uiso 0.5 1 calc R U P C -2
C77 C 0.952(3) -0.008(2) 1.0448(13) 0.107(6) Uani 0.5 1 d D U P C -2
H77 H 0.923600 -0.010942 1.086142 0.128 Uiso 0.5 1 calc R U P C -2
C76 C 1.055(3) -0.022(2) 1.0397(13) 0.113(7) Uani 0.5 1 d D U P C -2
H76 H 1.095662 -0.034037 1.078590 0.136 Uiso 0.5 1 calc R U P C -2
C75 C 1.097(3) -0.019(2) 0.9782(13) 0.110(7) Uani 0.5 1 d D U P C -2
H75 H 1.166047 -0.031493 0.974917 0.132 Uiso 0.5 1 calc R U P C -2
C74 C 1.039(2) 0.001(2) 0.9211(13) 0.108(7) Uani 0.5 1 d D U P C -2
H74 H 1.067734 0.005647 0.880098 0.130 Uiso 0.5 1 calc R U P C -2
C73 C 0.938(2) 0.015(2) 0.9273(12) 0.098(6) Uani 0.5 1 d D U P C -2
H73 H 0.897119 0.028575 0.889024 0.117 Uiso 0.5 1 calc R U P C -2
C15A C 0.8070(19) 0.711(2) 0.667(2) 0.101(8) Uani 0.348(15) 1 d D . P A 2
H15D H 0.873947 0.688465 0.665163 0.152 Uiso 0.348(15) 1 calc R U P A 2
H15E H 0.814017 0.774238 0.672389 0.152 Uiso 0.348(15) 1 calc R U P A 2
H15F H 0.759483 0.674166 0.619786 0.152 Uiso 0.348(15) 1 calc R U P A 2
C17A C 0.805(2) 0.7681(15) 0.810(2) 0.093(7) Uani 0.348(15) 1 d D . P A 2
H17D H 0.770292 0.765762 0.850849 0.139 Uiso 0.348(15) 1 calc R U P A 2
H17E H 0.802692 0.827726 0.808186 0.139 Uiso 0.348(15) 1 calc R U P A 2
H17F H 0.876852 0.757703 0.820711 0.139 Uiso 0.348(15) 1 calc R U P A 2
C16A C 0.6416(18) 0.7121(15) 0.7147(15) 0.085(7) Uani 0.348(15) 1 d D . P A 2
H16D H 0.619831 0.666910 0.662214 0.127 Uiso 0.348(15) 1 calc R U P A 2
H16E H 0.634604 0.772770 0.715901 0.127 Uiso 0.348(15) 1 calc R U P A 2
H16F H 0.598761 0.700540 0.748031 0.127 Uiso 0.348(15) 1 calc R U P A 2
C84 C 0.4415(10) -0.0709(9) 0.9187(6) 0.104(2) Uiso 0.5 1 d DG U P D -1
H84 H 0.392584 -0.100550 0.873145 0.125 Uiso 0.5 1 calc R U P D -1
C83 C 0.4336(10) 0.0195(9) 0.9684(8) 0.104(2) Uiso 0.5 1 d DG U P D -1
H83 H 0.379533 0.050367 0.956012 0.125 Uiso 0.5 1 calc R U P D -1
C82 C 0.5067(11) 0.0637(7) 1.0365(8) 0.104(2) Uiso 0.5 1 d DG U P D -1
H82 H 0.501438 0.124235 1.069736 0.125 Uiso 0.5 1 calc R U P D -1
C81 C 0.5875(10) 0.0176(9) 1.0550(7) 0.104(2) Uiso 0.5 1 d DG U P D -1
H81 H 0.636396 0.047186 1.100596 0.125 Uiso 0.5 1 calc R U P D -1
C80 C 0.5953(9) -0.0728(9) 1.0054(8) 0.104(2) Uiso 0.5 1 d DG U P D -1
H80 H 0.649449 -0.103731 1.017730 0.125 Uiso 0.5 1 calc R U P D -1
C79 C 0.5223(11) -0.1171(6) 0.9372(8) 0.104(2) Uiso 0.5 1 d DG U P D -1
H79 H 0.527544 -0.177600 0.904005 0.125 Uiso 0.5 1 calc R U P D -1
C62 C 0.917(2) 0.447(2) 0.5181(12) 0.127(7) Uani 0.5 1 d D U P E -1
H62 H 0.874869 0.401833 0.523381 0.153 Uiso 0.5 1 calc R U P E -1
C61 C 1.003(2) 0.425(2) 0.4861(14) 0.140(8) Uani 0.5 1 d D U P E -1
H61 H 1.017976 0.364390 0.467013 0.167 Uiso 0.5 1 calc R U P E -1
C66 C 1.067(2) 0.492(2) 0.4820(16) 0.160(10) Uani 0.5 1 d D U P E -1
H66 H 1.124125 0.477407 0.457512 0.192 Uiso 0.5 1 calc R U P E -1
C65 C 1.046(3) 0.580(2) 0.513(2) 0.170(11) Uani 0.5 1 d D U P E -1
H65 H 1.092440 0.627616 0.514072 0.205 Uiso 0.5 1 calc R U P E -1
C64 C 0.959(3) 0.5997(19) 0.5439(17) 0.174(11) Uani 0.5 1 d D U P E -1
H64 H 0.945310 0.660791 0.566410 0.209 Uiso 0.5 1 calc R U P E -1
C63 C 0.892(2) 0.533(2) 0.5421(14) 0.137(8) Uani 0.5 1 d D U P E -1
H63 H 0.828393 0.545721 0.557746 0.165 Uiso 0.5 1 calc R U P E -1


_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 2.1841(14) . ?
Cu1 O4 2.075(3) . ?
Cu1 O4 2.055(3) 2_656 ?
P1 C49 1.918(5) . ?
P1 C53 1.913(6) . ?
P1 C57 1.910(7) . ?
Al1 O2 1.873(3) . ?
Al1 O3 1.860(4) . ?
Al1 O1 1.970(3) . ?
Al1 N1 1.864(5) . ?
Al1 N2 1.875(5) . ?
Al1 C48 2.231(5) . ?
O2 C48 1.288(6) . ?
O4 C48 1.274(6) . ?
O3 C48 1.289(6) . ?
O1 C13 1.409(6) . ?
O1 C1 1.419(6) . ?
N1 C2 1.404(6) . ?
N1 C24 1.439(7) . ?
N2 C12 1.404(6) . ?
N2 C36 1.446(6) . ?
C2 C1 1.372(7) . ?
C2 C3 1.400(8) . ?
C24 C29 1.395(8) . ?
C24 C25 1.411(8) . ?
C13 C12 1.386(7) . ?
C13 C8 1.370(7) . ?
C12 C11 1.376(8) . ?
C6 C5 1.397(7) . ?
C6 C7 1.542(7) . ?
C6 C1 1.376(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(8) . ?
C7 C8 1.535(7) . ?
C7 C19 1.518(7) . ?
C7 C18 1.542(8) . ?
C29 C28 1.381(9) . ?
C29 C30 1.529(9) . ?
C36 C37 1.398(8) . ?
C36 C41 1.393(8) . ?
C8 C9 1.386(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C49 C51 1.513(10) . ?
C49 C52 1.510(9) . ?
C49 C50 1.548(9) . ?
C53 C55 1.479(10) . ?
C53 C54 1.514(12) . ?
C53 C56 1.535(9) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(10) . ?
C4 C20 1.553(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.396(8) . ?
C10 C14 1.544(9) . ?
C37 C45 1.520(8) . ?
C37 C38 1.381(8) . ?
C25 C26 1.395(9) . ?
C25 C33 1.521(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.372(9) . ?
C57 C60 1.526(11) . ?
C57 C59 1.524(10) . ?
C57 C58 1.530(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26 0.9300 . ?
C45 H45 0.9800 . ?
C45 C47 1.522(10) . ?
C45 C46 1.504(11) . ?
C41 C40 1.405(9) . ?
C41 C42 1.511(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(10) . ?
C39 C40 1.351(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C38 H38 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C20 1.503(11) . ?
C20 C21 1.520(10) . ?
C20 C23 1.553(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C40 H40 0.9300 . ?
C42 H42 0.9800 . ?
C42 C44 1.541(12) . ?
C42 C43 1.521(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.502(11) . ?
C30 C32 1.545(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C14 C16 1.532(13) . ?
C14 C17 1.646(18) . ?
C14 C15 1.405(15) . ?
C14 C15A 1.69(3) . ?
C14 C17A 1.28(3) . ?
C14 C16A 1.59(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.536(12) . ?
C33 C35 1.551(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C72 C67 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.377(15) . ?
C78 C73 1.364(16) . ?
C77 H77 0.9300 . ?
C77 C76 1.372(15) . ?
C76 H76 0.9300 . ?
C76 C75 1.374(16) . ?
C75 H75 0.9300 . ?
C75 C74 1.382(16) . ?
C74 H74 0.9300 . ?
C74 C73 1.362(15) . ?
C73 H73 0.9300 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C84 H84 0.9300 . ?
C84 C83 1.3900 . ?
C84 C79 1.3900 . ?
C83 H83 0.9300 . ?
C83 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C79 1.3900 . ?
C79 H79 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.341(17) . ?
C62 C63 1.320(17) . ?
C61 H61 0.9300 . ?
C61 C66 1.345(17) . ?
C66 H66 0.9300 . ?
C66 C65 1.342(17) . ?
C65 H65 0.9300 . ?
C65 C64 1.344(18) . ?
C64 H64 0.9300 . ?
C64 C63 1.323(18) . ?
C63 H63 0.9300 . ?

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
O4 Cu1 P1 144.74(10) . . ?
O4 Cu1 P1 141.01(10) 2_656 . ?
O4 Cu1 O4 74.25(14) 2_656 . ?
C49 P1 Cu1 109.92(19) . . ?
C53 P1 Cu1 109.81(19) . . ?
C53 P1 C49 108.7(3) . . ?
C57 P1 Cu1 110.10(18) . . ?
C57 P1 C49 109.4(3) . . ?
C57 P1 C53 108.9(3) . . ?
O2 Al1 O1 166.19(16) . . ?
O2 Al1 N2 102.78(17) . . ?
O2 Al1 C48 35.24(17) . . ?
O3 Al1 O2 70.53(15) . . ?
O3 Al1 O1 95.70(16) . . ?
O3 Al1 N1 113.6(2) . . ?
O3 Al1 N2 111.1(2) . . ?
O3 Al1 C48 35.29(18) . . ?
O1 Al1 C48 130.97(18) . . ?
N1 Al1 O2 101.80(18) . . ?
N1 Al1 O1 82.44(16) . . ?
N1 Al1 N2 133.95(19) . . ?
N1 Al1 C48 111.7(2) . . ?
N2 Al1 O1 82.79(16) . . ?
N2 Al1 C48 110.9(2) . . ?
C48 O2 Al1 87.7(3) . . ?
Cu1 O4 Cu1 105.75(14) 2_656 . ?
C48 O4 Cu1 126.5(3) . 2_656 ?
C48 O4 Cu1 127.4(3) . . ?
C48 O3 Al1 88.3(3) . . ?
C13 O1 Al1 113.4(3) . . ?
C13 O1 C1 112.1(3) . . ?
C1 O1 Al1 113.2(3) . . ?
C2 N1 Al1 115.9(3) . . ?
C2 N1 C24 114.8(4) . . ?
C24 N1 Al1 129.1(3) . . ?
C12 N2 Al1 115.1(3) . . ?
C12 N2 C36 113.9(4) . . ?
C36 N2 Al1 129.6(3) . . ?
C1 C2 N1 115.7(5) . . ?
C1 C2 C3 115.3(4) . . ?
C3 C2 N1 129.1(5) . . ?
C29 C24 N1 120.7(5) . . ?
C29 C24 C25 120.4(5) . . ?
C25 C24 N1 118.9(5) . . ?
C12 C13 O1 112.7(4) . . ?
C8 C13 O1 120.3(4) . . ?
C8 C13 C12 126.7(5) . . ?
C13 C12 N2 115.9(5) . . ?
C11 C12 N2 128.9(5) . . ?
C11 C12 C13 115.2(4) . . ?
C5 C6 C7 126.9(4) . . ?
C1 C6 C5 115.4(5) . . ?
C1 C6 C7 117.6(4) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C8 C7 C6 106.5(4) . . ?
C8 C7 C18 109.5(4) . . ?
C19 C7 C6 111.8(4) . . ?
C19 C7 C8 112.1(4) . . ?
C19 C7 C18 108.6(4) . . ?
C18 C7 C6 108.2(5) . . ?
C24 C29 C30 120.4(5) . . ?
C28 C29 C24 118.8(5) . . ?
C28 C29 C30 120.8(5) . . ?
C37 C36 N2 120.8(5) . . ?
C41 C36 N2 119.1(5) . . ?
C41 C36 C37 120.0(5) . . ?
C13 C8 C7 117.7(4) . . ?
C13 C8 C9 115.6(5) . . ?
C9 C8 C7 126.6(4) . . ?
C2 C1 O1 112.7(4) . . ?
C2 C1 C6 127.2(5) . . ?
C6 C1 O1 119.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
O2 C48 Al1 57.0(2) . . ?
O2 C48 O3 113.5(4) . . ?
O4 C48 Al1 178.4(5) . . ?
O4 C48 O2 123.7(4) . . ?
O4 C48 O3 122.9(5) . . ?
O3 C48 Al1 56.4(2) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C51 C49 P1 108.7(4) . . ?
C51 C49 C50 106.1(5) . . ?
C52 C49 P1 115.4(5) . . ?
C52 C49 C51 111.3(7) . . ?
C52 C49 C50 107.5(6) . . ?
C50 C49 P1 107.4(4) . . ?
C55 C53 P1 115.9(5) . . ?
C55 C53 C54 113.5(8) . . ?
C55 C53 C56 109.5(7) . . ?
C54 C53 P1 106.6(5) . . ?
C54 C53 C56 102.3(7) . . ?
C56 C53 P1 108.0(5) . . ?
C29 C28 H28 119.0 . . ?
C29 C28 C27 122.0(5) . . ?
C27 C28 H28 119.0 . . ?
C5 C4 C20 118.5(5) . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 C20 121.4(5) . . ?
C12 C11 H11 118.9 . . ?
C12 C11 C10 122.2(5) . . ?
C10 C11 H11 118.9 . . ?
C9 C10 C14 121.7(5) . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 C14 119.7(5) . . ?
C36 C37 C45 121.2(5) . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 C45 119.5(5) . . ?
C24 C25 C33 123.4(5) . . ?
C26 C25 C24 118.1(6) . . ?
C26 C25 C33 118.6(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C60 C57 P1 111.8(5) . . ?
C60 C57 C58 105.3(7) . . ?
C59 C57 P1 109.5(5) . . ?
C59 C57 C60 106.8(8) . . ?
C59 C57 C58 106.9(8) . . ?
C58 C57 P1 116.0(5) . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.9(6) . . ?
C27 C26 H26 119.0 . . ?
C37 C45 H45 107.0 . . ?
C37 C45 C47 113.6(5) . . ?
C47 C45 H45 107.0 . . ?
C46 C45 C37 112.4(6) . . ?
C46 C45 H45 107.0 . . ?
C46 C45 C47 109.4(6) . . ?
C36 C41 C40 118.2(6) . . ?
C36 C41 C42 123.2(5) . . ?
C40 C41 C42 118.6(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C38 119.2(6) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C22 C20 C4 110.0(6) . . ?
C22 C20 C21 112.4(7) . . ?
C22 C20 C23 108.8(7) . . ?
C21 C20 C4 111.8(5) . . ?
C21 C20 C23 105.1(7) . . ?
C23 C20 C4 108.7(6) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 122.0(6) . . ?
C39 C40 H40 119.0 . . ?
C41 C42 H42 107.8 . . ?
C41 C42 C44 109.7(7) . . ?
C41 C42 C43 113.5(7) . . ?
C44 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C43 C42 C44 110.0(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C29 C30 H30 108.5 . . ?
C29 C30 C32 110.8(6) . . ?
C31 C30 C29 111.4(6) . . ?
C31 C30 H30 108.5 . . ?
C31 C30 C32 109.0(6) . . ?
C32 C30 H30 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 C14 C17 107.2(7) . . ?
C10 C14 C15A 101.7(11) . . ?
C10 C14 C16A 112.0(9) . . ?
C16 C14 C10 113.4(7) . . ?
C16 C14 C17 100.3(9) . . ?
C15 C14 C10 113.6(8) . . ?
C15 C14 C16 114.9(10) . . ?
C15 C14 C17 105.9(10) . . ?
C17A C14 C10 113.5(12) . . ?
C17A C14 C15A 113(2) . . ?
C17A C14 C16A 117.5(16) . . ?
C16A C14 C15A 96.5(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C33 H33 107.7 . . ?
C25 C33 C34 112.7(6) . . ?
C25 C33 C35 108.4(8) . . ?
C34 C33 H33 107.7 . . ?
C34 C33 C35 112.5(7) . . ?
C35 C33 H33 107.7 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C67 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C72 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 H67 120.0 . . ?
C77 C78 H78 120.2 . . ?
C73 C78 H78 120.2 . . ?
C73 C78 C77 119.6(17) . . ?
C78 C77 H77 120.8 . . ?
C76 C77 C78 118.3(17) . . ?
C76 C77 H77 120.8 . . ?
C77 C76 H76 119.4 . . ?
C77 C76 C75 121.3(17) . . ?
C75 C76 H76 119.4 . . ?
C76 C75 H75 119.8 . . ?
C76 C75 C74 120.4(15) . . ?
C74 C75 H75 119.8 . . ?
C75 C74 H74 121.4 . . ?
C73 C74 C75 117.3(15) . . ?
C73 C74 H74 121.4 . . ?
C78 C73 H73 118.5 . . ?
C74 C73 C78 123.0(15) . . ?
C74 C73 H73 118.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C84 C79 H79 120.0 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 H79 120.0 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C63 C62 C61 121(2) . . ?
C62 C61 H61 120.3 . . ?
C62 C61 C66 119(2) . . ?
C66 C61 H61 120.3 . . ?
C61 C66 H66 120.2 . . ?
C65 C66 C61 120(2) . . ?
C65 C66 H66 120.2 . . ?
C66 C65 H65 120.3 . . ?
C66 C65 C64 119.4(17) . . ?
C64 C65 H65 120.3 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.7(18) . . ?
C63 C64 H64 119.7 . . ?
C62 C63 C64 119.6(18) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?

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 O4 C48 O2 -0.8(9) 2_656 . . . ?
Cu1 O4 C48 O2 -173.6(4) . . . . ?
Cu1 O4 C48 O3 4.9(9) . . . . ?
Cu1 O4 C48 O3 177.7(4) 2_656 . . . ?
Al1 O2 C48 O4 178.3(6) . . . . ?
Al1 O2 C48 O3 -0.3(5) . . . . ?
Al1 O3 C48 O2 0.3(5) . . . . ?
Al1 O3 C48 O4 -178.3(6) . . . . ?
Al1 O1 C13 C12 -4.5(5) . . . . ?
Al1 O1 C13 C8 169.5(4) . . . . ?
Al1 O1 C1 C2 3.7(5) . . . . ?
Al1 O1 C1 C6 -169.6(4) . . . . ?
Al1 N1 C2 C1 -0.7(6) . . . . ?
Al1 N1 C2 C3 177.7(5) . . . . ?
Al1 N1 C24 C29 -96.0(5) . . . . ?
Al1 N1 C24 C25 84.5(6) . . . . ?
Al1 N2 C12 C13 0.5(6) . . . . ?
Al1 N2 C12 C11 -176.7(5) . . . . ?
Al1 N2 C36 C37 94.7(6) . . . . ?
Al1 N2 C36 C41 -88.0(6) . . . . ?
O2 Al1 O3 C48 -0.2(3) . . . . ?
O2 Al1 N1 C2 168.8(4) . . . . ?
O2 Al1 N1 C24 -5.6(5) . . . . ?
O2 Al1 N2 C12 -169.5(3) . . . . ?
O2 Al1 N2 C36 -3.6(5) . . . . ?
O3 Al1 O2 C48 0.2(3) . . . . ?
O3 Al1 N1 C2 95.1(4) . . . . ?
O3 Al1 N1 C24 -79.3(5) . . . . ?
O3 Al1 N2 C12 -95.7(4) . . . . ?
O3 Al1 N2 C36 70.2(5) . . . . ?
O1 Al1 O2 C48 -4.2(9) . . . . ?
O1 Al1 O3 C48 178.8(4) . . . . ?
O1 Al1 N1 C2 2.2(4) . . . . ?
O1 Al1 N1 C24 -172.3(5) . . . . ?
O1 Al1 N2 C12 -2.3(3) . . . . ?
O1 Al1 N2 C36 163.6(4) . . . . ?
O1 C13 C12 N2 2.7(6) . . . . ?
O1 C13 C12 C11 -179.7(4) . . . . ?
O1 C13 C8 C7 1.0(7) . . . . ?
O1 C13 C8 C9 -178.2(4) . . . . ?
N1 Al1 O2 C48 -110.9(3) . . . . ?
N1 Al1 O3 C48 94.5(4) . . . . ?
N1 Al1 N2 C12 69.8(4) . . . . ?
N1 Al1 N2 C36 -124.3(4) . . . . ?
N1 C2 C1 O1 -2.1(6) . . . . ?
N1 C2 C1 C6 170.7(5) . . . . ?
N1 C2 C3 C4 -173.0(5) . . . . ?
N1 C24 C29 C28 -177.3(5) . . . . ?
N1 C24 C29 C30 1.6(7) . . . . ?
N1 C24 C25 C26 178.2(5) . . . . ?
N1 C24 C25 C33 -2.1(9) . . . . ?
N2 Al1 O2 C48 108.3(3) . . . . ?
N2 Al1 O3 C48 -96.8(4) . . . . ?
N2 Al1 N1 C2 -70.1(4) . . . . ?
N2 Al1 N1 C24 115.4(4) . . . . ?
N2 C12 C11 C10 172.7(5) . . . . ?
N2 C36 C37 C45 -6.9(8) . . . . ?
N2 C36 C37 C38 174.5(5) . . . . ?
N2 C36 C41 C40 -173.9(6) . . . . ?
N2 C36 C41 C42 4.0(9) . . . . ?
C2 N1 C24 C29 89.5(6) . . . . ?
C2 N1 C24 C25 -90.0(6) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C2 C3 C4 C20 176.6(6) . . . . ?
C24 N1 C2 C1 174.6(4) . . . . ?
C24 N1 C2 C3 -7.0(8) . . . . ?
C24 C29 C28 C27 -0.8(8) . . . . ?
C24 C29 C30 C31 134.2(6) . . . . ?
C24 C29 C30 C32 -104.3(6) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C24 C25 C33 C34 -128.7(7) . . . . ?
C24 C25 C33 C35 106.1(7) . . . . ?
C13 O1 C1 C2 133.5(4) . . . . ?
C13 O1 C1 C6 -39.8(6) . . . . ?
C13 C12 C11 C10 -4.5(8) . . . . ?
C13 C8 C9 C10 1.0(8) . . . . ?
C12 N2 C36 C37 -99.2(6) . . . . ?
C12 N2 C36 C41 78.0(6) . . . . ?
C12 C13 C8 C7 174.2(5) . . . . ?
C12 C13 C8 C9 -5.0(8) . . . . ?
C12 C11 C10 C9 1.2(10) . . . . ?
C12 C11 C10 C14 -176.5(6) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
C6 C5 C4 C20 -178.6(5) . . . . ?
C6 C7 C8 C13 -38.5(6) . . . . ?
C6 C7 C8 C9 140.6(5) . . . . ?
C5 C6 C7 C8 -140.7(5) . . . . ?
C5 C6 C7 C19 -17.9(8) . . . . ?
C5 C6 C7 C18 101.6(6) . . . . ?
C5 C6 C1 O1 178.4(4) . . . . ?
C5 C6 C1 C2 6.1(8) . . . . ?
C5 C4 C20 C22 -60.4(9) . . . . ?
C5 C4 C20 C21 174.1(7) . . . . ?
C5 C4 C20 C23 58.6(8) . . . . ?
C7 C6 C5 C4 177.2(5) . . . . ?
C7 C6 C1 O1 -0.6(7) . . . . ?
C7 C6 C1 C2 -172.9(5) . . . . ?
C7 C8 C9 C10 -178.1(5) . . . . ?
C29 C24 C25 C26 -1.3(9) . . . . ?
C29 C24 C25 C33 178.4(6) . . . . ?
C29 C28 C27 C26 -1.6(9) . . . . ?
C36 N2 C12 C13 -167.7(4) . . . . ?
C36 N2 C12 C11 15.1(8) . . . . ?
C36 C37 C45 C47 -153.7(6) . . . . ?
C36 C37 C45 C46 81.4(8) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C36 C41 C40 C39 -2.3(11) . . . . ?
C36 C41 C42 C44 122.5(7) . . . . ?
C36 C41 C42 C43 -114.0(7) . . . . ?
C8 C13 C12 N2 -170.8(5) . . . . ?
C8 C13 C12 C11 6.7(8) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C8 C9 C10 C14 178.3(7) . . . . ?
C1 O1 C13 C12 -134.3(4) . . . . ?
C1 O1 C13 C8 39.8(6) . . . . ?
C1 C2 C3 C4 5.3(8) . . . . ?
C1 C6 C5 C4 -1.6(8) . . . . ?
C1 C6 C7 C8 38.1(6) . . . . ?
C1 C6 C7 C19 160.9(5) . . . . ?
C1 C6 C7 C18 -79.6(6) . . . . ?
C3 C2 C1 O1 179.3(4) . . . . ?
C3 C2 C1 C6 -7.9(8) . . . . ?
C3 C4 C20 C22 121.2(8) . . . . ?
C3 C4 C20 C21 -4.3(10) . . . . ?
C3 C4 C20 C23 -119.8(7) . . . . ?
C48 Al1 N1 C2 133.4(4) . . . . ?
C48 Al1 N1 C24 -41.1(5) . . . . ?
C48 Al1 N2 C12 -133.6(3) . . . . ?
C48 Al1 N2 C36 32.3(5) . . . . ?
C9 C10 C14 C16 -4.7(13) . . . . ?
C9 C10 C14 C17 -114.5(8) . . . . ?
C9 C10 C14 C15 128.9(11) . . . . ?
C9 C10 C14 C15A 69.9(13) . . . . ?
C9 C10 C14 C17A -52(2) . . . . ?
C9 C10 C14 C16A 171.9(12) . . . . ?
C19 C7 C8 C13 -161.1(5) . . . . ?
C19 C7 C8 C9 18.0(7) . . . . ?
C28 C29 C30 C31 -46.9(8) . . . . ?
C28 C29 C30 C32 74.6(8) . . . . ?
C28 C27 C26 C25 2.6(10) . . . . ?
C11 C10 C14 C16 172.9(9) . . . . ?
C11 C10 C14 C17 63.1(9) . . . . ?
C11 C10 C14 C15 -53.6(13) . . . . ?
C11 C10 C14 C15A -112.5(12) . . . . ?
C11 C10 C14 C17A 125.3(19) . . . . ?
C11 C10 C14 C16A -10.6(15) . . . . ?
C37 C36 C41 C40 3.3(9) . . . . ?
C37 C36 C41 C42 -178.8(6) . . . . ?
C25 C24 C29 C28 2.2(8) . . . . ?
C25 C24 C29 C30 -178.9(6) . . . . ?
C18 C7 C8 C13 78.4(6) . . . . ?
C18 C7 C8 C9 -102.5(6) . . . . ?
C26 C25 C33 C34 51.0(10) . . . . ?
C26 C25 C33 C35 -74.2(9) . . . . ?
C45 C37 C38 C39 -177.6(6) . . . . ?
C41 C36 C37 C45 175.9(6) . . . . ?
C41 C36 C37 C38 -2.7(8) . . . . ?
C38 C37 C45 C47 24.9(9) . . . . ?
C38 C37 C45 C46 -100.0(7) . . . . ?
C38 C39 C40 C41 0.6(11) . . . . ?
C40 C41 C42 C44 -59.6(9) . . . . ?
C40 C41 C42 C43 63.9(9) . . . . ?
C40 C39 C38 C37 0.1(10) . . . . ?
C42 C41 C40 C39 179.7(7) . . . . ?
C30 C29 C28 C27 -179.7(6) . . . . ?
C33 C25 C26 C27 179.1(7) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C72 C67 C68 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C69 C68 C67 C72 0.0 . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C78 C77 C76 C75 -1(2) . . . . ?
C77 C78 C73 C74 0(3) . . . . ?
C77 C76 C75 C74 2(3) . . . . ?
C76 C75 C74 C73 -2(3) . . . . ?
C75 C74 C73 C78 1(3) . . . . ?
C73 C78 C77 C76 -0.2(18) . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C83 C84 C79 C80 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C81 C80 C79 C84 0.0 . . . . ?
C79 C84 C83 C82 0.0 . . . . ?
C62 C61 C66 C65 3(2) . . . . ?
C61 C62 C63 C64 -9(3) . . . . ?
C61 C66 C65 C64 -4(4) . . . . ?
C66 C65 C64 C63 -1(5) . . . . ?
C65 C64 C63 C62 7(4) . . . . ?
C63 C62 C61 C66 3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_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 0.6201 1272 34683 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.3799 0 34683 nmt 0.9996 -0.0035 -0.0067 0.0056 1.0098 0.0213 0.0043 -0.0307
0.9906

_twin_special_details            
;
Component 2 rotated by 1.4272° 
 around [-0.91 -0.24 0.34] (reciprocal) or [-0.98 -0.21 0.01] (direct)
;

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_3'-Ag
_database_code_depnum_ccdc_archive 'CCDC 2085388'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;
# end Validation Reply Form
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT250_3'-Ag               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        7.4 Note  
RESPONSE: Toluene solvent molecule has large ellipsoids due to disorder
;
_vrf_PLAT910_3'-Ag               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: Dataset was collected using Mo radiation on a dual source
 diffractometer. This is a systematic error due to the beam stop position using
 this set up. 
;
_publcif_datablock.id            {2208f5be-8aa8-438c-a22c-741e74185c61}
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H89 Ag Ga N2 O P, 2(C7 H8)'
_chemical_formula_sum            'C73 H105 Ag Ga N2 O P'
_chemical_formula_weight         1235.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 Ga1 N2 O1 P1 Ag1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8040(6)
_cell_length_b                   14.3764(5)
_cell_length_c                   20.7258(7)
_cell_angle_alpha                82.027(3)
_cell_angle_beta                 72.271(3)
_cell_angle_gamma                70.022(4)
_cell_volume                     3412.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14921
_cell_measurement_temperature    150.03(13)
_cell_measurement_theta_max      30.2760
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70392
_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    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  19.00   1.00   37.50    --  -12.38  77.00 150.00   43
  2  ω    -83.00  13.00   1.00   37.50    --  -12.38 -57.00   0.00   96
  3  ω     23.00  56.00   1.00   37.50    --  -12.38  57.00 150.00   33
  4  ω    -13.00  19.00   1.00   37.50    --  -12.38 -77.00-150.00   32
  5  ω    -36.00  -1.00   1.00   37.50    --  -12.38  57.00 150.00   35
  6  ω    -14.00  83.00   1.00   37.50    --   12.85  57.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519261000
_diffrn_orient_matrix_UB_12      -0.0198658000
_diffrn_orient_matrix_UB_13      0.0099208000
_diffrn_orient_matrix_UB_21      0.0188440000
_diffrn_orient_matrix_UB_22      0.0398644000
_diffrn_orient_matrix_UB_23      -0.0176561000
_diffrn_orient_matrix_UB_31      -0.0266450000
_diffrn_orient_matrix_UB_32      0.0278609000
_diffrn_orient_matrix_UB_33      0.0297104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13962
_reflns_number_total             17762
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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         0.895
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.068
_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     715
_refine_ls_number_reflns         17762
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.044
_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)+(0.0341P)²+2.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C301-C306 \\sim C306-C305 \\sim C305-C304 \\sim C304-C303 \\sim C303-C302
\\sim C302-C301
 with sigma of 0.02
 C301-C303 \\sim C301-C305 \\sim C302-C304 \\sim C306-C302 \\sim C305-C303
\\sim C306-C304
 with sigma of 0.04
 C300-C302 \\sim C300-C306
 with sigma of 0.04
 C203-C204 \\sim C204-C205 \\sim C205-C200 \\sim C200-C201 \\sim C201-C202
\\sim C202-C203
 with sigma of 0.02
 C203-C201 \\sim C203-C205 \\sim C202-C200 \\sim C204-C202 \\sim C205-C201
\\sim C204-C200
 with sigma of 0.04
 C206-C202 \\sim C206-C204
 with sigma of 0.04
3. Restrained planarity
 C300, C301, C306, C305, C304, C303, C302
 with sigma of 0.1
 C206, C203, C204, C205, C200, C201, C202
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C300 \\sim C301 \\sim C306 \\sim C305 \\sim C304 \\sim C303 \\sim C302: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C300 \\sim C301 \\sim C306 \\sim C302 \\sim C305 \\sim C303 \\sim C304: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C300 \\sim C301: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C30 \\sim C32 \\sim C31: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 C300, C301, C306, C305, C304, C303, C302
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C206, C203, C204, C205, C200, C201, C202
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C45(H45), C42(H42), C33(H33), C30(H30)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C5(H5), C9(H9), C26(H26), C40(H40), C39(H39), C38(H38),
 C28(H28), C27(H27), C201(H201), C200(H200), C205(H205), C204(H204), C202(H202),
  C306(H306), C305(H305), C304(H304), C303(H303), C302(H302)
6.c Fitted hexagon refined as free rotating group:
 C201(C200,C205,C204,C203,C202), C301(C306,C305,C304,C303,C302)
6.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C59(H59a,H59b,H59c), C15(H15a,H15b,
 H15c), C46(H46a,H46b,H46c), C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C23(H23a,
 H23b,H23c), C16(H16a,H16b,H16c), C50(H50a,H50b,H50c), C54(H54a,H54b,H54c),
 C53(H53a,H53b,H53c), C51(H51a,H51b,H51c), C58(H58a,H58b,H58c), C49(H49a,H49b,
 H49c), C44(H44a,H44b,H44c), C47(H47a,H47b,H47c), C57(H57a,H57b,H57c), C35(H35a,
 H35b,H35c), C43(H43a,H43b,H43c), C22(H22a,H22b,H22c), C31(H31a,H31b,H31c),
 C34(H34a,H34b,H34c), C55(H55a,H55b,H55c), C32(H32a,H32b,H32c), C206(H20a,H20b,
 H20c), C300(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
Ag1 Ag 0.16308(2) 0.54653(2) 0.70755(2) 0.02905(5) Uani 1 1 d . . . . .
Ga1 Ga 0.35316(2) 0.42519(2) 0.70557(2) 0.01888(6) Uani 1 1 d . . . . .
P1 P -0.03283(5) 0.65782(4) 0.71728(3) 0.02450(12) Uani 1 1 d . . . . .
O1 O 0.55896(12) 0.36102(10) 0.67526(6) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.40474(14) 0.32265(13) 0.63870(8) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.40521(15) 0.42357(14) 0.78604(8) 0.0220(4) Uani 1 1 d . . . . .
C36 C 0.32118(17) 0.31683(16) 0.60807(10) 0.0210(4) Uani 1 1 d . . . . .
C13 C 0.60168(17) 0.27868(14) 0.63566(9) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.51791(17) 0.38633(16) 0.78978(10) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.51713(17) 0.26164(15) 0.61405(9) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.79227(17) 0.24341(15) 0.65908(10) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.60239(17) 0.34593(15) 0.73080(9) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.71560(17) 0.29230(15) 0.72651(10) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.71482(17) 0.21942(15) 0.62436(9) 0.0185(4) Uani 1 1 d . . . . .
C24 C 0.32296(18) 0.48868(17) 0.83774(10) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.55875(19) 0.38210(17) 0.84588(10) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.507323 0.411157 0.885670 0.029 Uiso 1 1 calc R . . . .
C11 C 0.55613(18) 0.18327(16) 0.57048(10) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.504013 0.170543 0.552758 0.028 Uiso 1 1 calc R . . . .
C4 C 0.67556(18) 0.33501(16) 0.84348(10) 0.0228(4) Uani 1 1 d . . . . .
C37 C 0.31310(19) 0.36813(18) 0.54564(11) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.75178(18) 0.28779(16) 0.78470(10) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.827996 0.252677 0.784084 0.026 Uiso 1 1 calc R . . . .
C25 C 0.3199(2) 0.58764(19) 0.83412(11) 0.0298(5) Uani 1 1 d . . . . .
C41 C 0.24729(19) 0.26111(17) 0.64000(11) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.67236(18) 0.12353(16) 0.55300(10) 0.0233(4) Uani 1 1 d . . . . .
C9 C 0.74981(18) 0.14058(16) 0.58105(10) 0.0224(4) Uani 1 1 d . . . . .
H9 H 0.826068 0.099125 0.570981 0.027 Uiso 1 1 calc R . . . .
C29 C 0.24287(19) 0.45444(18) 0.88985(10) 0.0286(5) Uani 1 1 d . . . . .
C18 C 0.84793(19) 0.31783(18) 0.61331(11) 0.0272(5) Uani 1 1 d . . . . .
H18A H 0.788504 0.378350 0.607851 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.890950 0.290313 0.569769 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.898974 0.331121 0.633825 0.041 Uiso 1 1 calc GR . . . .
C56 C -0.1068(2) 0.67579(19) 0.81118(12) 0.0339(5) Uani 1 1 d . . . . .
C26 C 0.2344(2) 0.6526(2) 0.88235(12) 0.0359(6) Uani 1 1 d . . . . .
H26 H 0.231162 0.718583 0.880091 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7140(2) 0.33498(18) 0.90704(11) 0.0289(5) Uani 1 1 d . . . . .
C40 C 0.1676(2) 0.25624(19) 0.60853(12) 0.0314(5) Uani 1 1 d . . . . .
H40 H 0.118369 0.219350 0.629420 0.038 Uiso 1 1 calc R . . . .
C45 C 0.3867(2) 0.4339(2) 0.51079(11) 0.0323(5) Uani 1 1 d . . . . .
H45 H 0.445401 0.423111 0.534738 0.039 Uiso 1 1 calc R . . . .
C42 C 0.2523(2) 0.2053(2) 0.70735(12) 0.0352(6) Uani 1 1 d . . . . .
H42 H 0.314069 0.215639 0.721161 0.042 Uiso 1 1 calc R . . . .
C39 C 0.1601(2) 0.3048(2) 0.54710(12) 0.0342(6) Uani 1 1 d . . . . .
H39 H 0.107003 0.300010 0.526537 0.041 Uiso 1 1 calc R . . . .
C38 C 0.2319(2) 0.3607(2) 0.51641(11) 0.0332(5) Uani 1 1 d . . . . .
H38 H 0.225942 0.394215 0.475276 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7086(2) 0.04011(19) 0.50394(12) 0.0314(5) Uani 1 1 d . . . . .
C19 C 0.88757(19) 0.14935(17) 0.67137(11) 0.0280(5) Uani 1 1 d . . . . .
H19A H 0.933173 0.165499 0.694610 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.936124 0.121614 0.628688 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.853129 0.102029 0.698511 0.042 Uiso 1 1 calc GR . . . .
C52 C -0.0294(2) 0.78094(19) 0.67152(14) 0.0380(6) Uani 1 1 d . . . . .
C48 C -0.1140(2) 0.60081(18) 0.67992(12) 0.0305(5) Uani 1 1 d . . . . .
C59 C -0.0712(3) 0.5752(2) 0.84902(13) 0.0409(6) Uani 1 1 d . . . . .
H59A H -0.101207 0.530156 0.835984 0.061 Uiso 1 1 calc GR . . . .
H59B H -0.101713 0.583855 0.896999 0.061 Uiso 1 1 calc GR . . . .
H59C H 0.011644 0.548726 0.837684 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.4072(2) 0.6274(2) 0.78052(13) 0.0381(6) Uani 1 1 d . . . . .
H33 H 0.458301 0.573350 0.750409 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1599(2) 0.5224(2) 0.93724(11) 0.0350(6) Uani 1 1 d . . . . .
H28 H 0.107033 0.500877 0.972363 0.042 Uiso 1 1 calc R . . . .
C15 C 0.6582(3) 0.2720(2) 0.96377(12) 0.0458(7) Uani 1 1 d . . . . .
H15A H 0.575550 0.298523 0.973153 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.680245 0.273016 1.003912 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.683700 0.205074 0.949808 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.2471(2) 0.3466(2) 0.89611(13) 0.0430(7) Uani 1 1 d . U . . .
H30 H 0.282928 0.319259 0.850886 0.052 Uiso 1 1 calc R . . . .
C27 C 0.1551(2) 0.6200(2) 0.93299(12) 0.0370(6) Uani 1 1 d . . . . .
H27 H 0.098111 0.663944 0.964368 0.044 Uiso 1 1 calc R . . . .
C46 C 0.3128(2) 0.5429(2) 0.51641(14) 0.0421(6) Uani 1 1 d . . . . .
H46A H 0.248829 0.553793 0.498190 0.063 Uiso 1 1 calc GR . . . .
H46B H 0.358814 0.583445 0.491403 0.063 Uiso 1 1 calc GR . . . .
H46C H 0.284176 0.559833 0.563185 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.8385(2) -0.0148(2) 0.48554(14) 0.0404(6) Uani 1 1 d . . . . .
H21A H 0.879849 0.031152 0.465189 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.856876 -0.064998 0.454082 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.860243 -0.045138 0.525794 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.8454(2) 0.2930(2) 0.89376(13) 0.0402(6) Uani 1 1 d . . . . .
H17A H 0.871038 0.224537 0.883061 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.866039 0.298791 0.933479 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.881427 0.329414 0.856393 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.6460(3) -0.0360(2) 0.53669(17) 0.0527(8) Uani 1 1 d . . . . .
H23A H 0.667350 -0.064257 0.577417 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.667699 -0.087491 0.505638 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.563946 -0.003882 0.547463 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.6744(2) 0.4414(2) 0.93047(13) 0.0388(6) Uani 1 1 d . . . . .
H16A H 0.706147 0.481983 0.894391 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.700774 0.441382 0.969146 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.591503 0.467217 0.942537 0.058 Uiso 1 1 calc GR . . . .
C50 C -0.0312(3) 0.5513(2) 0.61385(13) 0.0417(6) Uani 1 1 d . . . . .
H50A H -0.010768 0.600942 0.581220 0.063 Uiso 1 1 calc GR . . . .
H50B H -0.068597 0.517255 0.596092 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.037457 0.504731 0.623100 0.063 Uiso 1 1 calc GR . . . .
C54 C -0.1428(3) 0.8676(2) 0.69058(16) 0.0491(7) Uani 1 1 d . . . . .
H54A H -0.204364 0.849828 0.683744 0.074 Uiso 1 1 calc GR . . . .
H54B H -0.134292 0.925025 0.662566 0.074 Uiso 1 1 calc GR . . . .
H54C H -0.160535 0.881838 0.737323 0.074 Uiso 1 1 calc GR . . . .
C53 C 0.0071(3) 0.7677(2) 0.59440(14) 0.0474(7) Uani 1 1 d . . . . .
H53A H 0.075830 0.711766 0.582504 0.071 Uiso 1 1 calc GR . . . .
H53B H 0.021949 0.826235 0.570881 0.071 Uiso 1 1 calc GR . . . .
H53C H -0.053950 0.756819 0.581805 0.071 Uiso 1 1 calc GR . . . .
C51 C -0.1449(3) 0.5162(2) 0.72729(14) 0.0463(7) Uani 1 1 d . . . . .
H51A H -0.076098 0.469778 0.736473 0.069 Uiso 1 1 calc GR . . . .
H51B H -0.178556 0.483121 0.705955 0.069 Uiso 1 1 calc GR . . . .
H51C H -0.199195 0.542669 0.769038 0.069 Uiso 1 1 calc GR . . . .
C58 C -0.0579(3) 0.7425(2) 0.83711(15) 0.0537(8) Uani 1 1 d . . . . .
H58A H 0.025025 0.717631 0.823113 0.081 Uiso 1 1 calc GR . . . .
H58B H -0.084586 0.742778 0.885698 0.081 Uiso 1 1 calc GR . . . .
H58C H -0.083651 0.808693 0.818725 0.081 Uiso 1 1 calc GR . . . .
C49 C -0.2253(2) 0.6737(2) 0.66579(13) 0.0403(6) Uani 1 1 d . . . . .
H49A H -0.273896 0.708261 0.706175 0.061 Uiso 1 1 calc GR . . . .
H49B H -0.265479 0.637885 0.652104 0.061 Uiso 1 1 calc GR . . . .
H49C H -0.205895 0.720508 0.630273 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.1395(3) 0.2449(2) 0.76222(14) 0.0564(9) Uani 1 1 d . . . . .
H44A H 0.123826 0.314295 0.766756 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.146102 0.210088 0.804541 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.077465 0.235349 0.749955 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.4499(3) 0.4079(3) 0.43674(13) 0.0520(8) Uani 1 1 d . . . . .
H47A H 0.495191 0.339128 0.434597 0.078 Uiso 1 1 calc GR . . . .
H47B H 0.499661 0.447649 0.417616 0.078 Uiso 1 1 calc GR . . . .
H47C H 0.394300 0.420757 0.411582 0.078 Uiso 1 1 calc GR . . . .
C57 C -0.2392(2) 0.7200(2) 0.83057(14) 0.0505(8) Uani 1 1 d . . . . .
H57A H -0.260947 0.783235 0.807354 0.076 Uiso 1 1 calc GR . . . .
H57B H -0.268305 0.728290 0.878632 0.076 Uiso 1 1 calc GR . . . .
H57C H -0.271249 0.676275 0.817841 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.3508(3) 0.7122(2) 0.73722(16) 0.0546(8) Uani 1 1 d . . . . .
H35A H 0.307464 0.690463 0.715357 0.082 Uiso 1 1 calc GR . . . .
H35B H 0.409399 0.733378 0.703524 0.082 Uiso 1 1 calc GR . . . .
H35C H 0.299773 0.766461 0.765395 0.082 Uiso 1 1 calc GR . . . .
C43 C 0.2812(3) 0.0941(2) 0.70129(17) 0.0564(8) Uani 1 1 d . . . . .
H43A H 0.218699 0.081493 0.691475 0.085 Uiso 1 1 calc GR . . . .
H43B H 0.292254 0.060306 0.743205 0.085 Uiso 1 1 calc GR . . . .
H43C H 0.350678 0.070487 0.665373 0.085 Uiso 1 1 calc GR . . . .
C22 C 0.6760(3) 0.0851(3) 0.43833(14) 0.0530(8) Uani 1 1 d . . . . .
H22A H 0.593477 0.113824 0.448118 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.702492 0.034254 0.406206 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.711522 0.135511 0.419668 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.1280(3) 0.3324(3) 0.92308(17) 0.0532(8) Uani 1 1 d . U . . .
H31A H 0.095111 0.351179 0.969459 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.135770 0.264170 0.920340 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.078427 0.373068 0.896380 0.080 Uiso 1 1 calc GR . . . .
C34 C 0.4821(3) 0.6575(3) 0.81354(18) 0.0610(9) Uani 1 1 d . . . . .
H34A H 0.434313 0.710410 0.843584 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.539309 0.679352 0.779012 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.519843 0.601739 0.838719 0.092 Uiso 1 1 calc GR . . . .
C55 C 0.0684(3) 0.8083(2) 0.6852(2) 0.0624(9) Uani 1 1 d . . . . .
H55A H 0.052611 0.814840 0.732957 0.094 Uiso 1 1 calc GR . . . .
H55B H 0.072674 0.869984 0.661725 0.094 Uiso 1 1 calc GR . . . .
H55C H 0.140704 0.757260 0.669282 0.094 Uiso 1 1 calc GR . . . .
C32 C 0.3213(3) 0.2869(3) 0.9420(2) 0.0893(14) Uani 1 1 d . U . . .
H32A H 0.399148 0.288262 0.922644 0.134 Uiso 1 1 calc GR . . . .
H32B H 0.320998 0.219612 0.946357 0.134 Uiso 1 1 calc GR . . . .
H32C H 0.290778 0.315034 0.985853 0.134 Uiso 1 1 calc GR . . . .
C206 C 0.1597(7) 0.9496(4) 0.8762(4) 0.182(4) Uani 1 1 d D U . . .
H20A H 0.164139 1.014372 0.878319 0.273 Uiso 1 1 calc GR . . . .
H20B H 0.197982 0.926320 0.831122 0.273 Uiso 1 1 calc GR . . . .
H20C H 0.196662 0.904940 0.907574 0.273 Uiso 1 1 calc GR . . . .
C201 C -0.1252(6) 1.0132(2) 0.8566(2) 0.176(4) Uani 1 1 d D U . . .
H201 H -0.164195 1.046362 0.824689 0.212 Uiso 1 1 calc R . . . .
C200 C -0.1829(4) 0.9734(3) 0.9161(3) 0.180(3) Uani 1 1 d DG U . . .
H200 H -0.260519 0.979962 0.924001 0.216 Uiso 1 1 calc R . . . .
C205 C -0.1246(5) 0.9239(2) 0.96376(16) 0.164(3) Uani 1 1 d DG U . . .
H205 H -0.163181 0.897241 1.003573 0.197 Uiso 1 1 calc R . . . .
C204 C -0.0085(5) 0.9141(2) 0.95194(17) 0.144(3) Uani 1 1 d DG U . . .
H204 H 0.030483 0.880918 0.983833 0.173 Uiso 1 1 calc R . . . .
C203 C 0.0492(4) 0.9539(3) 0.8924(2) 0.151(3) Uani 1 1 d DG U . . .
C202 C -0.0091(6) 1.0034(2) 0.84476(15) 0.169(4) Uani 1 1 d DG U . . .
H202 H 0.029472 1.030038 0.804949 0.203 Uiso 1 1 calc R . . . .
C300 C 0.4713(5) -0.0961(4) 0.9307(3) 0.151(3) Uani 1 1 d D U . . .
H30A H 0.398314 -0.058732 0.959291 0.226 Uiso 1 1 calc GR . . . .
H30B H 0.529398 -0.112583 0.954453 0.226 Uiso 1 1 calc GR . . . .
H30C H 0.465174 -0.155806 0.918742 0.226 Uiso 1 1 calc GR . . . .
C301 C 0.5037(2) -0.0365(2) 0.86871(12) 0.0795(11) Uani 1 1 d D U . . .
C306 C 0.5072(2) -0.07209(18) 0.80880(16) 0.0835(11) Uani 1 1 d DG U . . .
H306 H 0.487658 -0.129027 0.809836 0.100 Uiso 1 1 calc R . . . .
C305 C 0.5399(3) -0.0226(2) 0.74734(13) 0.0971(13) Uani 1 1 d DG U . . .
H305 H 0.542247 -0.046377 0.707253 0.117 Uiso 1 1 calc R . . . .
C304 C 0.5691(3) 0.0625(2) 0.74578(14) 0.1024(14) Uani 1 1 d DG U . . .
H304 H 0.591019 0.095650 0.704660 0.123 Uiso 1 1 calc R . . . .
C303 C 0.5657(3) 0.09809(19) 0.80569(19) 0.1059(14) Uani 1 1 d DG U . . .
H303 H 0.585202 0.155028 0.804651 0.127 Uiso 1 1 calc R . . . .
C302 C 0.5329(3) 0.0486(2) 0.86715(14) 0.1066(14) Uani 1 1 d DG U . . .
H302 H 0.530612 0.072380 0.907235 0.128 Uiso 1 1 calc R . . . .


_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 Ga1 2.4548(3) . ?
Ag1 P1 2.4355(6) . ?
Ga1 O1 2.3834(14) . ?
Ga1 N1 1.9683(16) . ?
Ga1 N2 1.9701(17) . ?
P1 C56 1.898(2) . ?
P1 C52 1.897(3) . ?
P1 C48 1.898(2) . ?
O1 C13 1.388(2) . ?
O1 C1 1.386(2) . ?
N1 C36 1.430(3) . ?
N1 C12 1.384(3) . ?
N2 C2 1.380(3) . ?
N2 C24 1.432(3) . ?
C36 C37 1.412(3) . ?
C36 C41 1.402(3) . ?
C13 C12 1.393(3) . ?
C13 C8 1.373(3) . ?
C2 C1 1.401(3) . ?
C2 C3 1.399(3) . ?
C12 C11 1.399(3) . ?
C7 C6 1.541(3) . ?
C7 C8 1.535(3) . ?
C7 C18 1.543(3) . ?
C7 C19 1.532(3) . ?
C1 C6 1.371(3) . ?
C6 C5 1.404(3) . ?
C8 C9 1.408(3) . ?
C24 C25 1.402(3) . ?
C24 C29 1.408(3) . ?
C3 C4 1.403(3) . ?
C11 C10 1.403(3) . ?
C4 C5 1.396(3) . ?
C4 C14 1.540(3) . ?
C37 C45 1.520(3) . ?
C37 C38 1.391(3) . ?
C25 C26 1.402(3) . ?
C25 C33 1.521(3) . ?
C41 C40 1.392(3) . ?
C41 C42 1.518(3) . ?
C10 C9 1.392(3) . ?
C10 C20 1.536(3) . ?
C29 C28 1.403(3) . ?
C29 C30 1.522(4) . ?
C56 C59 1.539(4) . ?
C56 C58 1.535(4) . ?
C56 C57 1.537(4) . ?
C26 C27 1.376(4) . ?
C14 C15 1.532(3) . ?
C14 C17 1.530(3) . ?
C14 C16 1.536(4) . ?
C40 C39 1.379(4) . ?
C45 C46 1.528(4) . ?
C45 C47 1.532(3) . ?
C42 C44 1.523(4) . ?
C42 C43 1.527(4) . ?
C39 C38 1.380(4) . ?
C20 C21 1.528(3) . ?
C20 C23 1.537(4) . ?
C20 C22 1.536(4) . ?
C52 C54 1.539(4) . ?
C52 C53 1.542(4) . ?
C52 C55 1.544(4) . ?
C48 C50 1.542(3) . ?
C48 C51 1.537(4) . ?
C48 C49 1.537(4) . ?
C33 C35 1.517(4) . ?
C33 C34 1.531(4) . ?
C28 C27 1.374(4) . ?
C30 C31 1.530(4) . ?
C30 C32 1.520(5) . ?
C206 C203 1.333(8) . ?
C201 C200 1.3900 . ?
C201 C202 1.3900 . ?
C200 C205 1.3900 . ?
C205 C204 1.3900 . ?
C204 C203 1.3900 . ?
C203 C202 1.3900 . ?
C300 C301 1.473(5) . ?
C301 C306 1.3900 . ?
C301 C302 1.3900 . ?
C306 C305 1.3900 . ?
C305 C304 1.3900 . ?
C304 C303 1.3900 . ?
C303 C302 1.3900 . ?

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 Ag1 Ga1 175.004(17) . . ?
O1 Ga1 Ag1 156.60(4) . . ?
N1 Ga1 Ag1 113.47(5) . . ?
N1 Ga1 O1 71.32(6) . . ?
N1 Ga1 N2 129.38(7) . . ?
N2 Ga1 Ag1 114.45(5) . . ?
N2 Ga1 O1 71.40(6) . . ?
C56 P1 Ag1 106.81(8) . . ?
C52 P1 Ag1 110.30(9) . . ?
C52 P1 C56 110.42(12) . . ?
C52 P1 C48 109.42(11) . . ?
C48 P1 Ag1 110.35(8) . . ?
C48 P1 C56 109.51(11) . . ?
C13 O1 Ga1 112.30(11) . . ?
C1 O1 Ga1 112.44(11) . . ?
C1 O1 C13 113.30(15) . . ?
C36 N1 Ga1 117.20(13) . . ?
C12 N1 Ga1 125.75(13) . . ?
C12 N1 C36 116.76(16) . . ?
C2 N2 Ga1 125.92(13) . . ?
C2 N2 C24 117.33(16) . . ?
C24 N2 Ga1 114.74(13) . . ?
C37 C36 N1 119.55(18) . . ?
C41 C36 N1 120.24(19) . . ?
C41 C36 C37 120.22(19) . . ?
O1 C13 C12 112.98(17) . . ?
C8 C13 O1 121.03(17) . . ?
C8 C13 C12 125.87(18) . . ?
N2 C2 C1 116.60(18) . . ?
N2 C2 C3 127.97(18) . . ?
C3 C2 C1 115.41(19) . . ?
N1 C12 C13 116.71(17) . . ?
N1 C12 C11 127.58(18) . . ?
C13 C12 C11 115.71(18) . . ?
C6 C7 C18 108.62(17) . . ?
C8 C7 C6 108.24(16) . . ?
C8 C7 C18 108.98(16) . . ?
C19 C7 C6 110.83(16) . . ?
C19 C7 C8 110.76(17) . . ?
C19 C7 C18 109.35(17) . . ?
O1 C1 C2 112.85(17) . . ?
C6 C1 O1 121.39(17) . . ?
C6 C1 C2 125.69(18) . . ?
C1 C6 C7 118.16(17) . . ?
C1 C6 C5 116.25(18) . . ?
C5 C6 C7 125.59(18) . . ?
C13 C8 C7 118.53(17) . . ?
C13 C8 C9 116.04(18) . . ?
C9 C8 C7 125.43(18) . . ?
C25 C24 N2 119.25(19) . . ?
C25 C24 C29 120.6(2) . . ?
C29 C24 N2 120.1(2) . . ?
C2 C3 C4 121.50(19) . . ?
C12 C11 C10 121.25(19) . . ?
C3 C4 C14 118.31(18) . . ?
C5 C4 C3 119.22(19) . . ?
C5 C4 C14 122.45(19) . . ?
C36 C37 C45 122.28(19) . . ?
C38 C37 C36 118.6(2) . . ?
C38 C37 C45 119.1(2) . . ?
C4 C5 C6 121.29(19) . . ?
C24 C25 C33 122.7(2) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 C33 118.3(2) . . ?
C36 C41 C42 122.1(2) . . ?
C40 C41 C36 118.8(2) . . ?
C40 C41 C42 119.1(2) . . ?
C11 C10 C20 118.00(19) . . ?
C9 C10 C11 119.47(19) . . ?
C9 C10 C20 122.52(19) . . ?
C10 C9 C8 121.22(19) . . ?
C24 C29 C30 121.5(2) . . ?
C28 C29 C24 118.0(2) . . ?
C28 C29 C30 120.5(2) . . ?
C59 C56 P1 108.17(17) . . ?
C58 C56 P1 108.82(19) . . ?
C58 C56 C59 105.2(2) . . ?
C58 C56 C57 108.7(2) . . ?
C57 C56 P1 115.65(17) . . ?
C57 C56 C59 109.8(2) . . ?
C27 C26 C25 120.7(3) . . ?
C15 C14 C4 109.0(2) . . ?
C15 C14 C16 109.0(2) . . ?
C17 C14 C4 112.11(18) . . ?
C17 C14 C15 108.8(2) . . ?
C17 C14 C16 108.2(2) . . ?
C16 C14 C4 109.67(19) . . ?
C39 C40 C41 121.5(2) . . ?
C37 C45 C46 110.2(2) . . ?
C37 C45 C47 112.1(2) . . ?
C46 C45 C47 111.1(2) . . ?
C41 C42 C44 111.3(2) . . ?
C41 C42 C43 111.6(2) . . ?
C44 C42 C43 110.3(2) . . ?
C40 C39 C38 119.4(2) . . ?
C39 C38 C37 121.5(2) . . ?
C10 C20 C23 109.59(19) . . ?
C10 C20 C22 108.8(2) . . ?
C21 C20 C10 112.68(19) . . ?
C21 C20 C23 107.6(2) . . ?
C21 C20 C22 108.2(2) . . ?
C22 C20 C23 110.0(2) . . ?
C54 C52 P1 115.65(19) . . ?
C54 C52 C53 109.1(2) . . ?
C54 C52 C55 109.2(2) . . ?
C53 C52 P1 109.05(18) . . ?
C53 C52 C55 105.2(2) . . ?
C55 C52 P1 108.06(19) . . ?
C50 C48 P1 108.18(18) . . ?
C51 C48 P1 109.89(17) . . ?
C51 C48 C50 105.3(2) . . ?
C49 C48 P1 114.83(17) . . ?
C49 C48 C50 109.8(2) . . ?
C49 C48 C51 108.5(2) . . ?
C25 C33 C34 110.3(2) . . ?
C35 C33 C25 112.7(2) . . ?
C35 C33 C34 111.1(3) . . ?
C27 C28 C29 121.6(2) . . ?
C29 C30 C31 113.7(2) . . ?
C32 C30 C29 110.8(3) . . ?
C32 C30 C31 108.4(2) . . ?
C28 C27 C26 120.1(2) . . ?
C200 C201 C202 120.0 . . ?
C201 C200 C205 120.0 . . ?
C204 C205 C200 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C203 C204 125.0(5) . . ?
C206 C203 C202 115.0(5) . . ?
C202 C203 C204 120.0 . . ?
C203 C202 C201 120.0 . . ?
C306 C301 C300 115.6(4) . . ?
C306 C301 C302 120.0 . . ?
C302 C301 C300 124.3(4) . . ?
C301 C306 C305 120.0 . . ?
C304 C305 C306 120.0 . . ?
C305 C304 C303 120.0 . . ?
C302 C303 C304 120.0 . . ?
C303 C302 C301 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.644

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_5-Ag
_database_code_depnum_ccdc_archive 'CCDC 2085389'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;

_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {8c32765d-aadc-428f-ae6e-ec600f50f0eb}
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H103 Ag Al N4 O P, 1(C5 H12)'
_chemical_formula_sum            'C71 H115 Ag Al N4 O P'
_chemical_formula_weight         1206.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 O2 N4 Ag1 Al1 P1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   17.30440(10)
_cell_length_b                   18.14880(10)
_cell_length_c                   22.24090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6984.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43835
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      76.0910
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93917
_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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83407
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.303
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  29.00   1.00    1.00    --  -42.66  38.00-150.00   63
  2  ω    -49.00   4.00   1.00    1.00    --  -42.66  38.00-180.00   53
  3  ω     61.00 129.00   1.00    1.00    --   42.66 178.00-150.00   68
  4  ω     60.00  90.00   1.00    7.00    --  111.00 -30.00 -60.00   30
  5  ω     71.00 170.00   1.00    7.00    --  111.00  15.00-150.00   99
  6  ω     41.00  79.00   1.00    7.00    --  111.00 -45.00  30.00   38
  7  ω     89.00 114.00   1.00    7.00    --  111.00  30.00 -90.00   25
  8  ω     51.00  93.00   1.00    7.00    --  111.00 -45.00 120.00   42
  9  ω     36.00  61.00   1.00    7.00    --  111.00 -30.00   0.00   25
 10  ω    132.00 174.00   1.00    7.00    --  111.00  30.00 -90.00   42
 11  ω     83.00 108.00   1.00    7.00    --  111.00  15.00 120.00   25
 12  ω    139.00 165.00   1.00    7.00    --  111.00  15.00 120.00   26
 13  ω     86.00 118.00   1.00    7.00    --  111.00 -77.00 120.00   32
 14  ω    -47.00 -21.00   1.00    1.00    --  -42.66  38.00 -90.00   26
 15  ω    -43.00  29.00   1.00    1.00    --  -42.66  38.00  60.00   72
 16  ω    -35.00  10.00   1.00    1.00    --  -42.66  38.00   0.00   45
 17  ω    -21.00  23.00   1.00    1.00    --  -42.66  38.00 -60.00   44
 18  ω    -14.00  19.00   1.00    1.00    --  -42.66  38.00 -90.00   33
 19  ω     86.00 128.00   1.00    1.00    --   42.66 178.00  30.00   42
 20  ω     96.00 123.00   1.00    7.00    --  111.00 -77.00  30.00   27
 21  ω     45.00  74.00   1.00    7.00    --  111.00 -77.00  30.00   29
 22  ω     72.00 118.00   1.00    7.00    --  111.00-125.00  30.00   46
 23  ω     45.00  90.00   1.00    7.00    --  111.00 -30.00 -90.00   45
 24  ω     41.00  96.00   1.00    7.00    --  111.00-125.00 150.00   55
 25  ω     30.00  86.00   1.00    7.00    --  111.00 -95.00-120.00   56
 26  ω     30.00  61.00   1.00    7.00    --  111.00 -95.00 150.00   31
 27  ω     80.00 106.00   1.00    7.00    --  111.00 -77.00 -90.00   26
 28  ω     68.00 111.00   1.00    7.00    --  111.00-125.00 -60.00   43
 29  ω     48.00  96.00   1.00    7.00    --  111.00 -45.00-120.00   48
 30  ω     67.00 100.00   1.00    7.00    --  111.00-125.00  60.00   33
 31  ω     51.00  77.00   1.00    7.00    --  111.00 -30.00-120.00   26
 32  ω     60.00  91.00   1.00    7.00    --  111.00 -30.00-180.00   31
 33  ω     48.00  87.00   1.00    7.00    --  111.00 -15.00 -90.00   39
 34  ω     96.00 136.00   1.00    7.00    --  111.00 -15.00 -90.00   40
 35  ω     91.00 117.00   1.00    7.00    --  111.00-125.00-120.00   26
 36  ω     45.00 117.00   1.00    7.00    --  111.00-125.00 120.00   72
 37  ω     75.00 118.00   1.00    7.00    --  111.00-125.00-180.00   43
 38  ω    133.00 172.00   1.00    7.00    --  111.00  30.00-120.00   39
 39  ω     40.00 118.00   1.00    7.00    --  111.00-125.00 -30.00   78
 40  ω     58.00  88.00   1.00    7.00    --  111.00 -30.00  30.00   30
 41  ω     63.00 114.00   1.00    7.00    --  111.00-125.00  90.00   51
 42  ω     84.00 109.00   1.00    7.00    --  111.00  77.00 -30.00   25
 43  ω    153.00 178.00   1.00    7.00    --  111.00  77.00 -30.00   25
 44  ω    116.00 142.00   1.00    7.00    --  111.00 -77.00 150.00   26
 45  ω     39.00  81.00   1.00    7.00    --  111.00 -77.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0621756000
_diffrn_orient_matrix_UB_12      -0.0371736000
_diffrn_orient_matrix_UB_13      0.0392141000
_diffrn_orient_matrix_UB_21      -0.0621233000
_diffrn_orient_matrix_UB_22      -0.0502420000
_diffrn_orient_matrix_UB_23      0.0279502000
_diffrn_orient_matrix_UB_31      0.0142584000
_diffrn_orient_matrix_UB_32      -0.0573285000
_diffrn_orient_matrix_UB_33      -0.0498583000
_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         0.826
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                14111
_reflns_number_total             14559
_reflns_odcompleteness_completeness 99.92
_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 (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         0.638
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 6152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0225(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         14559
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+2.4328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0813
_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. Restrained distances
 C68A-C67A = C69A-C68A = C70A-C69A = C68-C67 = C69-C68 = C70-C69 = C71A-C70A =
 C71-C70
 1.53 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C71A \\sim C64 \\sim C63 \\sim C65 \\sim C66: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Sof(C68A)=Sof(H68c)=Sof(H68d)=Sof(C70A)=Sof(H70c)=Sof(H70d)=Sof(C69A)=
 Sof(H69c)=Sof(H69d)=Sof(C67A)=Sof(H67d)=Sof(H67e)=Sof(H67f)=Sof(C71A)=
 Sof(H71d)=Sof(H71e)=Sof(H71f)=1-FVAR(1)
 Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(C67)=Sof(H67a)=Sof(H67b)=Sof(H67c)=Sof(C71)=
 Sof(H71a)=Sof(H71b)=Sof(H71c)=Sof(C68)=Sof(H68a)=Sof(H68b)=Sof(C70)=Sof(H70a)=
 Sof(H70b)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C52(H52), C49(H49), C45(H45), C31(H31), C42(H42), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C69(H69a,H69b), C68(H68a,H68b), C70(H70a,H70b), C68A(H68c,H68d), C70A(H70c,
 H70d), C69A(H69c,H69d)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C38(H38), C8(H8), C19(H19), C39(H39), C17(H17), C40(H40), C26(H26),
 C27(H27), C28(H28)
5.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C30(H30a,H30b,H30c), C5(H5a,H5b,H5c), C51(H51a,H51b,
 H51c), C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C22(H22a,H22b,H22c), C7(H7a,H7b,
 H7c), C53(H53a,H53b,H53c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C50(H50a,
 H50b,H50c), C1AA(H1Aa,H1Ab,H1Ac), C44(H44a,H44b,H44c), C23(H23a,H23b,H23c),
 C54(H54a,H54b,H54c), C43(H43a,H43b,H43c), C34(H34a,H34b,H34c), C32(H32a,H32b,
 H32c), C21(H21a,H21b,H21c), C60(H60a,H60b,H60c), C3AA(H3Aa,H3Ab,H3Ac),
 C65(H65a,H65b,H65c), C62(H62a,H62b,H62c), C64(H64a,H64b,H64c), C35(H35a,H35b,
 H35c), C2AA(H2Aa,H2Ab,H2Ac), C67(H67a,H67b,H67c), C66(H66a,H66b,H66c),
 C61(H61a,H61b,H61c), C71(H71a,H71b,H71c), C67A(H67d,H67e,H67f), C71A(H71d,H71e,
 H71f)
;
_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 0.25371(2) 0.67110(2) 0.59809(2) 0.02760(6) Uani 1 1 d . . . . .
Al1 Al 0.26536(4) 0.43356(4) 0.65084(3) 0.01821(14) Uani 1 1 d . . . . .
P1 P 0.24425(5) 0.79943(3) 0.57617(3) 0.02763(14) Uani 1 1 d . . . . .
O004 O 0.28421(10) 0.33969(10) 0.60590(8) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.36612(13) 0.40736(12) 0.68160(10) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.16626(14) 0.38633(13) 0.65946(10) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.26876(13) 0.50061(12) 0.58414(10) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.40133(15) 0.34629(14) 0.65522(12) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.47614(15) 0.31908(15) 0.66320(12) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.510240 0.344068 0.688278 0.027 Uiso 1 1 calc R . . . .
N4 N 0.25015(16) 0.53261(11) 0.67794(9) 0.0224(4) Uani 1 1 d . . . . .
C52 C 0.27852(19) 0.51209(16) 0.51990(13) 0.0283(6) Uani 1 1 d . . . . .
H52 H 0.244459 0.552514 0.507599 0.034 Uiso 1 1 calc R . . . .
C10 C 0.35567(15) 0.30628(14) 0.61523(12) 0.0191(5) Uani 1 1 d . . . . .
C16 C 0.15656(16) 0.31901(15) 0.63051(12) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.22200(14) 0.29101(14) 0.60255(12) 0.0200(5) Uani 1 1 d . . . . .
C3 C 0.50070(17) 0.25463(16) 0.63400(13) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.30992(17) 0.19898(15) 0.55367(13) 0.0241(5) Uani 1 1 d . . . . .
C36 C 0.41419(15) 0.44435(15) 0.72454(12) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.23061(15) 0.22216(14) 0.57751(12) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.31671(19) 0.2202(2) 0.48698(14) 0.0340(7) Uani 1 1 d . . . . .
H12A H 0.276325 0.196524 0.464569 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.366032 0.204674 0.471824 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.312010 0.272672 0.482907 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.41787(18) 0.41865(19) 0.78449(14) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.09686(16) 0.41866(17) 0.68287(14) 0.0278(6) Uani 1 1 d . . . . .
C9 C 0.37268(16) 0.23908(14) 0.59018(12) 0.0220(5) Uani 1 1 d . . . . .
C49 C 0.23418(17) 0.58392(15) 0.72716(12) 0.0257(6) Uani 1 1 d . . . . .
H49 H 0.266704 0.627563 0.721435 0.031 Uiso 1 1 calc R . . . .
C48 C 0.25733(18) 0.55801(13) 0.62140(11) 0.0216(5) Uani 1 1 d . . . . .
C38 C 0.5110(2) 0.5354(2) 0.7488(2) 0.0450(9) Uani 1 1 d . . . . .
H38 H 0.542292 0.574620 0.737239 0.054 Uiso 1 1 calc R . . . .
C8 C 0.44857(16) 0.21361(15) 0.59967(13) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.464123 0.169068 0.582914 0.029 Uiso 1 1 calc R . . . .
C19 C 0.16374(17) 0.17951(16) 0.57564(13) 0.0256(5) Uani 1 1 d . . . . .
H19 H 0.165538 0.132901 0.558313 0.031 Uiso 1 1 calc R . . . .
C4 C 0.58524(18) 0.23089(18) 0.64183(14) 0.0308(6) Uani 1 1 d . . . . .
C39 C 0.5147(2) 0.5100(2) 0.8074(2) 0.0487(10) Uani 1 1 d . . . . .
H39 H 0.548524 0.531497 0.834816 0.058 Uiso 1 1 calc R . . . .
C37 C 0.46130(17) 0.50338(16) 0.70664(15) 0.0282(6) Uani 1 1 d . . . . .
C45 C 0.46167(19) 0.53093(17) 0.64233(16) 0.0336(7) Uani 1 1 d . . . . .
H45 H 0.414772 0.512629 0.622654 0.040 Uiso 1 1 calc R . . . .
C17 C 0.09042(17) 0.27431(17) 0.62690(13) 0.0258(5) Uani 1 1 d . . . . .
H17 H 0.044003 0.290899 0.643053 0.031 Uiso 1 1 calc R . . . .
C30 C 0.0095(3) 0.4295(2) 0.53959(19) 0.0476(9) Uani 1 1 d . . . . .
H30A H 0.012444 0.377983 0.549285 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.022323 0.436463 0.497982 0.071 Uiso 1 1 calc GR . . . .
H30C H -0.041947 0.446999 0.546909 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.6383(2) 0.2956(2) 0.6267(2) 0.0446(8) Uani 1 1 d . . . . .
H5A H 0.630141 0.310234 0.585732 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.691201 0.280905 0.631976 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.626997 0.336178 0.652919 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.04928(19) 0.46130(19) 0.64489(17) 0.0349(7) Uani 1 1 d . . . . .
C51 C 0.2562(3) 0.54888(16) 0.78635(12) 0.0363(6) Uani 1 1 d . . . . .
H51A H 0.229423 0.502865 0.790746 0.054 Uiso 1 1 calc GR . . . .
H51B H 0.242213 0.581194 0.818743 0.054 Uiso 1 1 calc GR . . . .
H51C H 0.310927 0.540320 0.787160 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.09361(17) 0.20549(16) 0.59940(14) 0.0266(5) Uani 1 1 d . . . . .
C40 C 0.4684(2) 0.4532(2) 0.82459(17) 0.0432(8) Uani 1 1 d . . . . .
H40 H 0.470431 0.436911 0.864195 0.052 Uiso 1 1 calc R . . . .
C31 C 0.0665(2) 0.4723(2) 0.57872(17) 0.0387(7) Uani 1 1 d . . . . .
H31 H 0.118011 0.451956 0.571092 0.046 Uiso 1 1 calc R . . . .
C6 C 0.5988(2) 0.2083(2) 0.70731(17) 0.0409(8) Uani 1 1 d . . . . .
H6A H 0.584050 0.247973 0.733418 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.652483 0.197112 0.713148 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.568276 0.165507 0.716411 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.3203(2) 0.11506(17) 0.55950(18) 0.0364(7) Uani 1 1 d . . . . .
H13A H 0.314952 0.100947 0.600886 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.370788 0.101460 0.545381 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.281774 0.090422 0.535862 0.055 Uiso 1 1 calc GR . . . .
C26 C -0.0177(2) 0.4930(3) 0.6681(2) 0.0501(10) Uani 1 1 d . . . . .
H26 H -0.049070 0.521217 0.643128 0.060 Uiso 1 1 calc R . . . .
C29 C 0.0748(2) 0.4077(2) 0.74295(16) 0.0389(8) Uani 1 1 d . . . . .
C42 C 0.3704(2) 0.3544(3) 0.80671(17) 0.0452(9) Uani 1 1 d . . . . .
H42 H 0.332391 0.342529 0.775540 0.054 Uiso 1 1 calc R . . . .
C22 C -0.0018(2) 0.1538(3) 0.52665(18) 0.0495(10) Uani 1 1 d . . . . .
H22A H -0.006857 0.203021 0.511292 0.074 Uiso 1 1 calc GR . . . .
H22B H -0.050140 0.128419 0.522619 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.037365 0.128111 0.504372 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.02113(18) 0.15690(18) 0.59305(16) 0.0333(6) Uani 1 1 d . . . . .
C0AA C 0.1469(2) 0.8162(2) 0.53918(18) 0.0441(9) Uani 1 1 d . . . . .
C7 C 0.6070(2) 0.1662(2) 0.60113(19) 0.0478(9) Uani 1 1 d . . . . .
H7A H 0.578970 0.123085 0.613347 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.661506 0.156923 0.604284 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.594311 0.177955 0.560233 0.072 Uiso 1 1 calc GR . . . .
C53 C 0.2560(4) 0.4443(2) 0.48502(15) 0.0577(11) Uani 1 1 d . . . . .
H53A H 0.286981 0.403415 0.497925 0.087 Uiso 1 1 calc GR . . . .
H53B H 0.264233 0.452844 0.442897 0.087 Uiso 1 1 calc GR . . . .
H53C H 0.202430 0.433564 0.491973 0.087 Uiso 1 1 calc GR . . . .
C63 C 0.2491(4) 0.85393(17) 0.64890(15) 0.0519(10) Uani 1 1 d . U . . .
C27 C -0.0380(2) 0.4833(3) 0.7267(2) 0.0617(13) Uani 1 1 d . . . . .
H27 H -0.082630 0.505246 0.741512 0.074 Uiso 1 1 calc R . . . .
C33 C 0.1209(3) 0.3594(3) 0.78534(18) 0.0547(11) Uani 1 1 d . . . . .
H33 H 0.174331 0.357446 0.770889 0.066 Uiso 1 1 calc R . . . .
C59 C 0.3246(2) 0.8281(2) 0.5234(2) 0.0462(9) Uani 1 1 d . . . . .
C46 C 0.5312(2) 0.5001(2) 0.6082(2) 0.0500(9) Uani 1 1 d . . . . .
H46A H 0.577958 0.518259 0.626068 0.075 Uiso 1 1 calc GR . . . .
H46B H 0.528682 0.515452 0.566965 0.075 Uiso 1 1 calc GR . . . .
H46C H 0.530505 0.447283 0.610231 0.075 Uiso 1 1 calc GR . . . .
C47 C 0.4608(3) 0.6151(2) 0.6386(2) 0.0509(10) Uani 1 1 d . . . . .
H47A H 0.418596 0.633926 0.662003 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.454716 0.629961 0.597442 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.508603 0.634224 0.653996 0.076 Uiso 1 1 calc GR . . . .
C50 C 0.1500(2) 0.6090(2) 0.72804(16) 0.0385(7) Uani 1 1 d . . . . .
H50A H 0.137620 0.632405 0.690535 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.142407 0.643334 0.760355 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.116953 0.567101 0.733779 0.058 Uiso 1 1 calc GR . . . .
C1AA C 0.0829(3) 0.7975(4) 0.5828(3) 0.0834(19) Uani 1 1 d . . . . .
H1AA H 0.092015 0.749592 0.599662 0.125 Uiso 1 1 calc GR . . . .
H1AB H 0.034229 0.797603 0.562086 0.125 Uiso 1 1 calc GR . . . .
H1AC H 0.081750 0.833474 0.614474 0.125 Uiso 1 1 calc GR . . . .
C44 C 0.3264(3) 0.3713(3) 0.8642(2) 0.0740(18) Uani 1 1 d . . . . .
H44A H 0.362270 0.376194 0.896958 0.111 Uiso 1 1 calc GR . . . .
H44B H 0.291038 0.331902 0.872657 0.111 Uiso 1 1 calc GR . . . .
H44C H 0.298258 0.416468 0.859437 0.111 Uiso 1 1 calc GR . . . .
C28 C 0.0070(2) 0.4414(3) 0.76376(19) 0.0552(11) Uani 1 1 d . . . . .
H28 H -0.007685 0.435137 0.803659 0.066 Uiso 1 1 calc R . . . .
C23 C -0.0483(2) 0.1891(3) 0.62733(19) 0.0526(11) Uani 1 1 d . . . . .
H23A H -0.037819 0.188341 0.669707 0.079 Uiso 1 1 calc GR . . . .
H23B H -0.093490 0.160066 0.619113 0.079 Uiso 1 1 calc GR . . . .
H23C H -0.056999 0.238930 0.614557 0.079 Uiso 1 1 calc GR . . . .
C54 C 0.3612(3) 0.5329(3) 0.50353(19) 0.0630(13) Uani 1 1 d . . . . .
H54A H 0.375278 0.577440 0.524142 0.094 Uiso 1 1 calc GR . . . .
H54B H 0.364825 0.540582 0.460916 0.094 Uiso 1 1 calc GR . . . .
H54C H 0.395530 0.493958 0.515231 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.4203(3) 0.2857(2) 0.8167(2) 0.0531(10) Uani 1 1 d . . . . .
H43A H 0.446206 0.273092 0.779996 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.388029 0.245458 0.829097 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.457912 0.295627 0.847428 0.080 Uiso 1 1 calc GR . . . .
C34 C 0.1214(3) 0.3895(3) 0.84977(19) 0.0604(12) Uani 1 1 d . . . . .
H34A H 0.141953 0.438615 0.849789 0.091 Uiso 1 1 calc GR . . . .
H34B H 0.153046 0.358478 0.874640 0.091 Uiso 1 1 calc GR . . . .
H34C H 0.069635 0.390153 0.865231 0.091 Uiso 1 1 calc GR . . . .
C32 C 0.0678(3) 0.5527(2) 0.5591(2) 0.0555(11) Uani 1 1 d . . . . .
H32A H 0.081663 0.555700 0.517434 0.083 Uiso 1 1 calc GR . . . .
H32B H 0.104926 0.579225 0.582796 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.017477 0.573967 0.564891 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.0370(3) 0.0800(3) 0.6166(4) 0.087(2) Uani 1 1 d . . . . .
H21A H 0.075433 0.056691 0.591967 0.131 Uiso 1 1 calc GR . . . .
H21B H -0.009757 0.051566 0.615579 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.055423 0.083005 0.657272 0.131 Uiso 1 1 calc GR . . . .
C60 C 0.3138(5) 0.7961(4) 0.4638(3) 0.087(2) Uani 1 1 d . . . . .
H60A H 0.309491 0.743506 0.467213 0.130 Uiso 1 1 calc GR . . . .
H60B H 0.357379 0.808112 0.438916 0.130 Uiso 1 1 calc GR . . . .
H60C H 0.267589 0.815565 0.446048 0.130 Uiso 1 1 calc GR . . . .
C3AA C 0.1350(4) 0.8909(4) 0.5124(4) 0.102(3) Uani 1 1 d . . . . .
H3AA H 0.127879 0.926302 0.544027 0.154 Uiso 1 1 calc GR . . . .
H3AB H 0.090055 0.890252 0.487134 0.154 Uiso 1 1 calc GR . . . .
H3AC H 0.179440 0.904136 0.488965 0.154 Uiso 1 1 calc GR . . . .
C65 C 0.1993(5) 0.8132(3) 0.6962(2) 0.0787(17) Uani 1 1 d . U . . .
H65A H 0.149426 0.802539 0.679459 0.118 Uiso 1 1 calc GR . . . .
H65B H 0.193378 0.843777 0.731097 0.118 Uiso 1 1 calc GR . . . .
H65C H 0.224336 0.768001 0.707334 0.118 Uiso 1 1 calc GR . . . .
C62 C 0.4009(3) 0.8001(4) 0.5482(4) 0.090(2) Uani 1 1 d . . . . .
H62A H 0.411210 0.823441 0.586098 0.135 Uiso 1 1 calc GR . . . .
H62B H 0.441617 0.811468 0.520423 0.135 Uiso 1 1 calc GR . . . .
H62C H 0.398028 0.747718 0.553770 0.135 Uiso 1 1 calc GR . . . .
C64 C 0.2178(6) 0.9332(3) 0.6440(2) 0.096(2) Uani 1 1 d . U . . .
H64A H 0.249030 0.960738 0.616249 0.144 Uiso 1 1 calc GR . . . .
H64B H 0.219468 0.956347 0.682781 0.144 Uiso 1 1 calc GR . . . .
H64C H 0.165390 0.932023 0.629828 0.144 Uiso 1 1 calc GR . . . .
C35 C 0.0881(5) 0.2806(4) 0.7852(2) 0.089(2) Uani 1 1 d . . . . .
H35A H 0.033902 0.282050 0.794287 0.133 Uiso 1 1 calc GR . . . .
H35B H 0.114386 0.251612 0.815026 0.133 Uiso 1 1 calc GR . . . .
H35C H 0.095650 0.258834 0.746316 0.133 Uiso 1 1 calc GR . . . .
C2AA C 0.1359(4) 0.7531(4) 0.4915(3) 0.0851(19) Uani 1 1 d . . . . .
H2AA H 0.172729 0.759275 0.459659 0.128 Uiso 1 1 calc GR . . . .
H2AB H 0.084509 0.755389 0.475373 0.128 Uiso 1 1 calc GR . . . .
H2AC H 0.143742 0.706200 0.510491 0.128 Uiso 1 1 calc GR . . . .
C69 C 0.7459(9) 0.5726(4) 0.6845(4) 0.055(3) Uani 0.535(9) 1 d D . P A 1
H69A H 0.703034 0.592942 0.661788 0.066 Uiso 0.535(9) 1 calc R . P A 1
H69B H 0.793275 0.592504 0.667872 0.066 Uiso 0.535(9) 1 calc R . P A 1
C67 C 0.7586(10) 0.4642(7) 0.6126(4) 0.061(3) Uani 0.535(9) 1 d D . P A 1
H67A H 0.720771 0.486979 0.587084 0.092 Uiso 0.535(9) 1 calc GR . P A 1
H67B H 0.753354 0.411648 0.610472 0.092 Uiso 0.535(9) 1 calc GR . P A 1
H67C H 0.809433 0.478181 0.599657 0.092 Uiso 0.535(9) 1 calc GR . P A 1
C66 C 0.3274(5) 0.8540(4) 0.6746(3) 0.091(2) Uani 1 1 d . U . . .
H66A H 0.344722 0.804173 0.679707 0.137 Uiso 1 1 calc GR . . . .
H66B H 0.326660 0.878418 0.712879 0.137 Uiso 1 1 calc GR . . . .
H66C H 0.361845 0.879528 0.647932 0.137 Uiso 1 1 calc GR . . . .
C61 C 0.3326(4) 0.9134(3) 0.5169(5) 0.107(3) Uani 1 1 d . . . . .
H61A H 0.292654 0.931622 0.490890 0.160 Uiso 1 1 calc GR . . . .
H61B H 0.382205 0.925050 0.500103 0.160 Uiso 1 1 calc GR . . . .
H61C H 0.327813 0.936064 0.555750 0.160 Uiso 1 1 calc GR . . . .
C71 C 0.7244(17) 0.6775(7) 0.7578(7) 0.087(5) Uani 0.535(9) 1 d D . P A 1
H71A H 0.760331 0.704942 0.733742 0.130 Uiso 0.535(9) 1 calc GR . P A 1
H71B H 0.731006 0.690380 0.799366 0.130 Uiso 0.535(9) 1 calc GR . P A 1
H71C H 0.672579 0.689037 0.745509 0.130 Uiso 0.535(9) 1 calc GR . P A 1
C68 C 0.7462(6) 0.4894(4) 0.6771(3) 0.0487(19) Uani 0.535(9) 1 d D . P A 1
H68A H 0.697381 0.469979 0.691420 0.058 Uiso 0.535(9) 1 calc R . P A 1
H68B H 0.786852 0.468928 0.702070 0.058 Uiso 0.535(9) 1 calc R . P A 1
C70 C 0.7387(7) 0.5965(5) 0.7497(4) 0.064(3) Uani 0.535(9) 1 d D . P A 1
H70A H 0.696663 0.569458 0.768250 0.076 Uiso 0.535(9) 1 calc R . P A 1
H70B H 0.785896 0.583466 0.770732 0.076 Uiso 0.535(9) 1 calc R . P A 1
C68A C 0.7659(6) 0.5279(6) 0.6409(4) 0.060(3) Uani 0.465(9) 1 d D . P A 2
H68C H 0.811938 0.554160 0.628424 0.073 Uiso 0.465(9) 1 calc R . P A 2
H68D H 0.724052 0.542207 0.614334 0.073 Uiso 0.465(9) 1 calc R . P A 2
C70A C 0.7311(12) 0.6317(7) 0.7083(6) 0.095(5) Uani 0.465(9) 1 d D . P A 2
H70C H 0.682972 0.643037 0.687972 0.114 Uiso 0.465(9) 1 calc R . P A 2
H70D H 0.772213 0.657642 0.687469 0.114 Uiso 0.465(9) 1 calc R . P A 2
C69A C 0.7458(10) 0.5499(7) 0.7041(5) 0.065(4) Uani 0.465(9) 1 d D . P A 2
H69C H 0.787946 0.536671 0.730786 0.077 Uiso 0.465(9) 1 calc R . P A 2
H69D H 0.700071 0.523383 0.717008 0.077 Uiso 0.465(9) 1 calc R . P A 2
C67A C 0.7798(12) 0.4454(7) 0.6347(9) 0.089(6) Uani 0.465(9) 1 d D . P A 2
H67D H 0.793763 0.434202 0.593961 0.133 Uiso 0.465(9) 1 calc GR . P A 2
H67E H 0.733584 0.419148 0.645196 0.133 Uiso 0.465(9) 1 calc GR . P A 2
H67F H 0.820979 0.430817 0.661134 0.133 Uiso 0.465(9) 1 calc GR . P A 2
C71A C 0.727(3) 0.6597(16) 0.7726(7) 0.139(14) Uani 0.465(9) 1 d D U P A 2
H71D H 0.739919 0.711103 0.773520 0.209 Uiso 0.465(9) 1 calc GR . P A 2
H71E H 0.762217 0.632587 0.797235 0.209 Uiso 0.465(9) 1 calc GR . P A 2
H71F H 0.675129 0.653246 0.787597 0.209 Uiso 0.465(9) 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
Ag1 P1 2.3851(6) . ?
Ag1 C48 2.118(2) . ?
Al1 O004 2.0019(19) . ?
Al1 N1 1.932(2) . ?
Al1 N2 1.927(2) . ?
Al1 N3 1.920(2) . ?
Al1 N4 1.914(2) . ?
Al1 C48 2.356(2) . ?
P1 C0AA 1.900(4) . ?
P1 C63 1.898(3) . ?
P1 C59 1.892(4) . ?
O004 C10 1.393(3) . ?
O004 C15 1.395(3) . ?
N1 C1 1.394(3) . ?
N1 C36 1.433(3) . ?
N2 C16 1.391(4) . ?
N2 C24 1.434(4) . ?
N3 C52 1.454(3) . ?
N3 C48 1.346(3) . ?
C1 C2 1.397(4) . ?
C1 C10 1.394(4) . ?
C2 C3 1.404(4) . ?
N4 C49 1.464(3) . ?
N4 C48 1.345(3) . ?
C52 C53 1.505(4) . ?
C52 C54 1.524(6) . ?
C10 C9 1.373(4) . ?
C16 C15 1.388(4) . ?
C16 C17 1.405(4) . ?
C15 C14 1.376(4) . ?
C3 C8 1.397(4) . ?
C3 C4 1.535(4) . ?
C11 C14 1.530(4) . ?
C11 C12 1.537(4) . ?
C11 C9 1.539(4) . ?
C11 C13 1.539(4) . ?
C36 C41 1.414(4) . ?
C36 C37 1.404(4) . ?
C14 C19 1.393(4) . ?
C41 C40 1.398(5) . ?
C41 C42 1.510(5) . ?
C24 C25 1.411(5) . ?
C24 C29 1.404(5) . ?
C9 C8 1.408(4) . ?
C49 C51 1.511(4) . ?
C49 C50 1.527(4) . ?
C38 C39 1.385(7) . ?
C38 C37 1.400(5) . ?
C19 C18 1.405(4) . ?
C4 C5 1.528(5) . ?
C4 C6 1.531(5) . ?
C4 C7 1.530(4) . ?
C39 C40 1.360(7) . ?
C37 C45 1.515(5) . ?
C45 C46 1.528(5) . ?
C45 C47 1.530(5) . ?
C17 C18 1.392(4) . ?
C30 C31 1.527(5) . ?
C25 C31 1.515(5) . ?
C25 C26 1.393(5) . ?
C18 C20 1.540(4) . ?
C31 C32 1.524(5) . ?
C26 C27 1.361(8) . ?
C29 C33 1.514(6) . ?
C29 C28 1.403(5) . ?
C42 C44 1.520(6) . ?
C42 C43 1.532(6) . ?
C22 C20 1.530(5) . ?
C20 C23 1.538(5) . ?
C20 C21 1.516(5) . ?
C0AA C1AA 1.511(7) . ?
C0AA C3AA 1.495(7) . ?
C0AA C2AA 1.571(7) . ?
C63 C65 1.547(8) . ?
C63 C64 1.542(6) . ?
C63 C66 1.471(9) . ?
C27 C28 1.364(8) . ?
C33 C34 1.533(6) . ?
C33 C35 1.539(9) . ?
C59 C60 1.460(8) . ?
C59 C62 1.518(7) . ?
C59 C61 1.562(7) . ?
C69 C68 1.518(8) . ?
C69 C70 1.520(9) . ?
C67 C68 1.520(9) . ?
C71 C70 1.501(9) . ?
C68A C69A 1.502(10) . ?
C68A C67A 1.523(10) . ?
C70A C69A 1.509(10) . ?
C70A C71A 1.519(11) . ?

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
C48 Ag1 P1 176.76(8) . . ?
O004 Al1 C48 133.37(9) . . ?
N1 Al1 O004 79.65(9) . . ?
N1 Al1 C48 112.80(10) . . ?
N2 Al1 O004 79.41(9) . . ?
N2 Al1 N1 131.18(10) . . ?
N2 Al1 C48 113.68(11) . . ?
N3 Al1 O004 98.55(9) . . ?
N3 Al1 N1 113.70(10) . . ?
N3 Al1 N2 112.72(10) . . ?
N3 Al1 C48 34.83(9) . . ?
N4 Al1 O004 168.18(9) . . ?
N4 Al1 N1 104.10(11) . . ?
N4 Al1 N2 105.31(11) . . ?
N4 Al1 N3 69.65(9) . . ?
N4 Al1 C48 34.82(9) . . ?
C0AA P1 Ag1 107.81(14) . . ?
C63 P1 Ag1 109.37(10) . . ?
C63 P1 C0AA 108.9(2) . . ?
C59 P1 Ag1 110.15(13) . . ?
C59 P1 C0AA 109.8(2) . . ?
C59 P1 C63 110.7(2) . . ?
C10 O004 Al1 116.15(15) . . ?
C10 O004 C15 114.67(19) . . ?
C15 O004 Al1 116.10(15) . . ?
C1 N1 Al1 116.16(18) . . ?
C1 N1 C36 113.5(2) . . ?
C36 N1 Al1 130.11(18) . . ?
C16 N2 Al1 116.87(18) . . ?
C16 N2 C24 115.2(2) . . ?
C24 N2 Al1 126.83(19) . . ?
C52 N3 Al1 148.64(19) . . ?
C48 N3 Al1 90.60(16) . . ?
C48 N3 C52 120.8(2) . . ?
N1 C1 C2 129.2(2) . . ?
C10 C1 N1 115.8(2) . . ?
C10 C1 C2 115.0(2) . . ?
C1 C2 C3 121.1(3) . . ?
C49 N4 Al1 149.21(18) . . ?
C48 N4 Al1 90.84(15) . . ?
C48 N4 C49 119.9(2) . . ?
N3 C52 C53 111.1(3) . . ?
N3 C52 C54 112.3(3) . . ?
C53 C52 C54 108.8(4) . . ?
O004 C10 C1 111.8(2) . . ?
C9 C10 O004 121.1(2) . . ?
C9 C10 C1 126.9(3) . . ?
N2 C16 C17 129.2(3) . . ?
C15 C16 N2 115.5(2) . . ?
C15 C16 C17 115.3(3) . . ?
C16 C15 O004 112.0(2) . . ?
C14 C15 O004 120.9(2) . . ?
C14 C15 C16 127.0(2) . . ?
C2 C3 C4 118.0(3) . . ?
C8 C3 C2 120.1(3) . . ?
C8 C3 C4 121.9(3) . . ?
C14 C11 C12 109.5(2) . . ?
C14 C11 C9 108.7(2) . . ?
C14 C11 C13 110.4(2) . . ?
C12 C11 C9 109.7(2) . . ?
C12 C11 C13 108.7(3) . . ?
C9 C11 C13 109.9(3) . . ?
C41 C36 N1 120.0(3) . . ?
C37 C36 N1 120.4(3) . . ?
C37 C36 C41 119.5(3) . . ?
C15 C14 C11 119.1(2) . . ?
C15 C14 C19 115.3(2) . . ?
C19 C14 C11 125.6(2) . . ?
C36 C41 C42 122.6(3) . . ?
C40 C41 C36 118.8(3) . . ?
C40 C41 C42 118.6(3) . . ?
C25 C24 N2 119.7(3) . . ?
C29 C24 N2 121.0(3) . . ?
C29 C24 C25 119.3(3) . . ?
C10 C9 C11 118.9(2) . . ?
C10 C9 C8 115.5(3) . . ?
C8 C9 C11 125.6(2) . . ?
N4 C49 C51 109.7(2) . . ?
N4 C49 C50 112.3(2) . . ?
C51 C49 C50 110.8(3) . . ?
Ag1 C48 Al1 177.39(14) . . ?
N3 C48 Ag1 127.15(18) . . ?
N3 C48 Al1 54.57(13) . . ?
N4 C48 Ag1 123.93(17) . . ?
N4 C48 Al1 54.34(12) . . ?
N4 C48 N3 108.9(2) . . ?
C39 C38 C37 121.4(4) . . ?
C3 C8 C9 120.6(2) . . ?
C14 C19 C18 121.3(3) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 C6 108.9(3) . . ?
C5 C4 C7 108.1(3) . . ?
C6 C4 C3 109.2(3) . . ?
C7 C4 C3 112.5(3) . . ?
C7 C4 C6 108.6(3) . . ?
C40 C39 C38 119.3(3) . . ?
C36 C37 C45 121.5(3) . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 C45 119.5(3) . . ?
C37 C45 C46 110.6(3) . . ?
C37 C45 C47 112.4(3) . . ?
C46 C45 C47 110.3(3) . . ?
C18 C17 C16 120.7(3) . . ?
C24 C25 C31 122.6(3) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 C31 118.0(4) . . ?
C19 C18 C20 118.5(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 C20 121.5(3) . . ?
C39 C40 C41 122.0(4) . . ?
C25 C31 C30 111.1(3) . . ?
C25 C31 C32 114.0(3) . . ?
C32 C31 C30 109.5(3) . . ?
C27 C26 C25 121.0(4) . . ?
C24 C29 C33 122.1(3) . . ?
C28 C29 C24 118.6(4) . . ?
C28 C29 C33 119.2(4) . . ?
C41 C42 C44 113.1(4) . . ?
C41 C42 C43 111.7(3) . . ?
C44 C42 C43 108.9(3) . . ?
C22 C20 C18 108.7(3) . . ?
C22 C20 C23 106.9(3) . . ?
C23 C20 C18 111.9(3) . . ?
C21 C20 C18 110.4(3) . . ?
C21 C20 C22 110.3(4) . . ?
C21 C20 C23 108.6(4) . . ?
C1AA C0AA P1 109.6(3) . . ?
C1AA C0AA C2AA 100.4(5) . . ?
C3AA C0AA P1 116.1(4) . . ?
C3AA C0AA C1AA 111.0(5) . . ?
C3AA C0AA C2AA 112.1(5) . . ?
C2AA C0AA P1 106.4(3) . . ?
C65 C63 P1 107.8(3) . . ?
C64 C63 P1 114.2(3) . . ?
C64 C63 C65 107.4(5) . . ?
C66 C63 P1 111.8(4) . . ?
C66 C63 C65 104.4(5) . . ?
C66 C63 C64 110.5(5) . . ?
C26 C27 C28 120.3(4) . . ?
C29 C33 C34 112.3(4) . . ?
C29 C33 C35 110.1(4) . . ?
C34 C33 C35 109.6(4) . . ?
C60 C59 P1 111.1(4) . . ?
C60 C59 C62 107.9(5) . . ?
C60 C59 C61 108.7(6) . . ?
C62 C59 P1 108.8(3) . . ?
C62 C59 C61 106.7(5) . . ?
C61 C59 P1 113.3(4) . . ?
C27 C28 C29 121.4(4) . . ?
C68 C69 C70 112.9(7) . . ?
C69 C68 C67 113.7(8) . . ?
C71 C70 C69 114.1(9) . . ?
C69A C68A C67A 112.5(11) . . ?
C69A C70A C71A 113.3(14) . . ?
C68A C69A C70A 111.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.088
_oxdiff_exptl_absorpt_empirical_full_min 0.886

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_6-Ag
_database_code_depnum_ccdc_archive 'CCDC 2085391'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;

_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {3c09b2b0-5199-44b2-88d2-aa117959fec7}
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H89 Ag Al N2 O4 P, 2.5(C6 H6)'
_chemical_formula_sum            'C75 H104 Ag Al N2 O4 P'
_chemical_formula_weight         1263.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 Al1 Ag1 N2 O4 P1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0018(4)
_cell_length_b                   15.7611(7)
_cell_length_c                   19.2597(10)
_cell_angle_alpha                113.433(4)
_cell_angle_beta                 99.104(3)
_cell_angle_gamma                91.609(3)
_cell_volume                     3557.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      73.9120
_cell_measurement_theta_min      4.6330
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.403
_diffrn_reflns_theta_min         3.899
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  28.00   1.00   10.00    --  -42.53  38.00  30.00   72
  2  ω    -42.00 -17.00   1.00   10.00    --  -42.53  38.00 -90.00   25
  3  ω   -113.00 -23.00   1.00   10.00    --  -42.53 -57.00 120.00   90
  4  ω    -82.00 -55.00   1.00   10.00    --  -42.53-155.00 -95.00   27
  5  ω      3.00  28.00   1.00   10.00    --  -42.53  57.00 -90.00   25
  6  ω    -69.00  -9.00   1.00   10.00    --  -42.53  57.00 -90.00   60
  7  ω     -1.00  26.00   1.00   10.00    --  -42.53  38.00 -90.00   27
  8  ω     58.00 117.00   1.00   10.00    --   42.53 178.00-180.00   59
  9  ω     88.00 129.00   1.00   10.00    --   42.53 178.00  90.00   41
 10  ω     95.00 149.00   1.00   32.00    --  111.00 125.00   0.00   54
 11  ω     85.00 118.00   1.00   32.00    --  111.00-125.00 -30.00   33
 12  ω     91.00 155.00   1.00   32.00    --  111.00 -15.00-150.00   64
 13  ω     51.00 136.00   1.00   32.00    --  111.00 -61.00-180.00   85
 14  ω     51.00  89.00   1.00   32.00    --  111.00 -30.00  60.00   38
 15  ω     40.00  96.00   1.00   32.00    --  111.00 -45.00 -60.00   56
 16  ω     81.00 164.00   1.00   32.00    --  111.00  15.00 150.00   83
 17  ω     65.00  97.00   1.00   32.00    --  111.00 -45.00  30.00   32
 18  ω     71.00 117.00   1.00   32.00    --  111.00-125.00-120.00   46
 19  ω     42.00  72.00   1.00   32.00    --  111.00-125.00 -60.00   30
 20  ω     70.00  96.00   1.00   32.00    --  111.00 -45.00 -30.00   26
 21  ω     37.00  83.00   1.00   32.00    --  111.00 -95.00 -30.00   46
 22  ω     32.00  75.00   1.00   32.00    --  111.00 -15.00-150.00   43
 23  ω     76.00 118.00   1.00   32.00    --  111.00-125.00  60.00   42
 24  ω     79.00 140.00   1.00   32.00    --  111.00 -77.00   0.00   61
 25  ω     42.00  80.00   1.00   32.00    --  111.00-125.00 120.00   38
 26  ω     91.00 116.00   1.00   32.00    --  111.00-125.00 120.00   25
 27  ω     45.00  70.00   1.00   32.00    --  111.00 -95.00 150.00   25
 28  ω     53.00  91.00   1.00   32.00    --  111.00 -30.00 120.00   38
 29  ω     59.00  86.00   1.00   32.00    --  111.00 -77.00  60.00   27
 30  ω     86.00 113.00   1.00   32.00    --  111.00  15.00-120.00   27
 31  ω    103.00 156.00   1.00   32.00    --  111.00  30.00  30.00   53
 32  ω     74.00 116.00   1.00   32.00    --  111.00-125.00  30.00   42
 33  ω    120.00 175.00   1.00   32.00    --  111.00  15.00-120.00   55
 34  ω     89.00 142.00   1.00   32.00    --  111.00 -77.00  60.00   53
 35  ω     44.00  69.00   1.00   32.00    --  111.00-125.00 -90.00   25
 36  ω     80.00 105.00   1.00   32.00    --  111.00-125.00 -90.00   25
 37  ω     51.00  76.00   1.00   32.00    --  111.00 -30.00-150.00   25
 38  ω    139.00 178.00   1.00   32.00    --  111.00  61.00  90.00   39
 39  ω     55.00  91.00   1.00   32.00    --  111.00 -30.00 -30.00   36
 40  ω    104.00 129.00   1.00   32.00    --  111.00-142.00-135.48   25
 41  ω     89.00 118.00   1.00   32.00    --  111.00-125.00 -60.00   29
 42  ω     47.00  88.00   1.00   32.00    --  111.00-142.00-135.48   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0655025000
_diffrn_orient_matrix_UB_12      0.0922952000
_diffrn_orient_matrix_UB_13      0.0197932000
_diffrn_orient_matrix_UB_21      -0.0202560000
_diffrn_orient_matrix_UB_22      -0.0174137000
_diffrn_orient_matrix_UB_23      -0.0858079000
_diffrn_orient_matrix_UB_31      -0.0992262000
_diffrn_orient_matrix_UB_32      0.0514083000
_diffrn_orient_matrix_UB_33      0.0106691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_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                9470
_reflns_number_total             14719
_reflns_odcompleteness_completeness 99.86
_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 (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         1.067
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C76-C75 = C75-C74
 1.4 with sigma of 0.008
 C74_$1-C76
 1.4 with sigma of 0.008
 C69-C68 = C68_$2-C70 = C69_$2-C70_$2
 1.4 with sigma of 0.008
 C71-C72 = C72-C73
 1.4 with sigma of 0.008
 C74_$1-C75
 2.4 with sigma of 0.008
 C76-C74
 2.4 with sigma of 0.008
 C75-C76_$1
 2.4 with sigma of 0.008
 C69-C68_$2
 2.4 with sigma of 0.008
 C70-C69_$2
 2.4 with sigma of 0.008
 C68_$2-C70_$2
 2.4 with sigma of 0.008
 C71-C73
 2.4 with sigma of 0.008
 C72-C71_$3
 2.4 with sigma of 0.008
 C73_$3-C72
 2.4 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C76 \\sim C75 \\sim C74: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C69 \\sim C68 \\sim C70 \\sim C69 \\sim C70 \\sim C68: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(H9Ac)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=Sof(H8Ac)=
 Sof(C10A)=Sof(H10d)=Sof(H10e)=Sof(H10f)=1-FVAR(1)
 Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C46(H46), C31(H31), C43(H43)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C5(H5), C3(H3), C18(H18), C39(H39), C41(H41), C29(H29), C40(H40),
 C28(H28), C27(H27), C67(H67), C64(H64), C66(H66), C65(H65), C63(H63), C72(H72),
  C71(H71), C68(H68), C73(H73), C62(H62), C76(H76), C70(H70), C74(H74),
 C75(H75), C69(H69)
5.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C13(H13a,H13b,H13c), C32(H32a,H32b,H32c), C47(H47a,H47b,
 H47c), C0AA(H0Aa,H0Ab,H0Ac), C60(H60a,H60b,H60c), C35(H35a,H35b,H35c),
 C33(H33a,H33b,H33c), C51(H51a,H51b,H51c), C36(H36a,H36b,H36c), C22(H22a,H22b,
 H22c), C55(H55a,H55b,H55c), C45(H45a,H45b,H45c), C23(H23a,H23b,H23c), C58(H58a,
 H58b,H58c), C50(H50a,H50b,H50c), C44(H44a,H44b,H44c), C54(H54a,H54b,H54c),
 C24(H24a,H24b,H24c), C59(H59a,H59b,H59c), C52(H52a,H52b,H52c), C56(H56a,H56b,
 H56c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C9A(H9Aa,H9Ab,
 H9Ac), C8A(H8Aa,H8Ab,H8Ac), C10A(H10d,H10e,H10f)
;
_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 0.60285(3) 0.00702(3) 0.44453(2) 0.03829(11) Uani 1 1 d . . . . .
Al1 Al 0.67845(8) 0.27187(8) 0.70899(7) 0.0247(2) Uani 1 1 d . . . . .
P1 P 0.73348(8) -0.00399(8) 0.37132(7) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.8138(2) 0.34086(19) 0.72204(17) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.1904(2) 0.67472(17) 0.0308(6) Uani 1 1 d . . . . .
O2 O 0.6806(2) 0.1845(2) 0.61034(17) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.7519(2) 0.2425(2) 0.7873(2) 0.0260(7) Uani 1 1 d . . . . .
O1 O 0.5389(3) 0.0798(3) 0.5529(2) 0.0515(10) Uani 1 1 d . . . . .
N1 N 0.6257(2) 0.3801(2) 0.7053(2) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.8052(3) 0.4315(3) 0.7261(2) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.8897(3) 0.3378(3) 0.7811(2) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.5205(3) 0.3931(3) 0.6781(3) 0.0296(9) Uani 1 1 d . . . . .
C17 C 0.8557(3) 0.2823(3) 0.8152(2) 0.0267(8) Uani 1 1 d . . . . .
C20 C 1.0523(3) 0.3871(3) 0.8652(3) 0.0314(9) Uani 1 1 d . . . . .
H20 H 1.117378 0.421754 0.882234 0.038 Uiso 1 1 calc R . . . .
C37 C 0.7181(3) 0.1792(3) 0.8182(3) 0.0280(8) Uani 1 1 d . . . . .
C5 C 0.6876(3) 0.5397(3) 0.7193(3) 0.0348(10) Uani 1 1 d . . . . .
H5 H 0.620233 0.555698 0.709199 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4507(3) 0.4239(3) 0.7300(3) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.7012(3) 0.4506(3) 0.7149(2) 0.0261(8) Uani 1 1 d . . . . .
C11 C 0.8932(3) 0.4922(3) 0.7469(3) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.9830(3) 0.3945(3) 0.8053(3) 0.0260(8) Uani 1 1 d . . . . .
C3 C 0.8760(3) 0.5824(3) 0.7527(3) 0.0342(10) Uani 1 1 d . . . . .
H3 H 0.932593 0.626688 0.765945 0.041 Uiso 1 1 calc R . . . .
C19 C 1.0269(3) 0.3292(3) 0.9002(3) 0.0326(9) Uani 1 1 d . . . . .
C38 C 0.6795(3) 0.2122(3) 0.8860(3) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.9987(3) 0.4562(3) 0.7628(3) 0.0285(9) Uani 1 1 d . . . . .
C42 C 0.7263(4) 0.0833(3) 0.7795(3) 0.0352(10) Uani 1 1 d . . . . .
C18 C 0.9291(3) 0.2760(3) 0.8745(3) 0.0318(9) Uani 1 1 d . . . . .
H18 H 0.912803 0.236128 0.897018 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6516(4) 0.1500(4) 0.9170(3) 0.0425(11) Uani 1 1 d . . . . .
H39 H 0.626537 0.171740 0.962968 0.051 Uiso 1 1 calc R . . . .
C61 C 0.5896(4) 0.1485(3) 0.6102(3) 0.0345(10) Uani 1 1 d . . . . .
C14 C 1.0840(3) 0.5366(3) 0.8096(3) 0.0370(10) Uani 1 1 d . . . . .
H14A H 1.092540 0.573385 0.781025 0.055 Uiso 1 1 calc GR . . . .
H14B H 1.148886 0.512157 0.819600 0.055 Uiso 1 1 calc GR . . . .
H14C H 1.064191 0.574563 0.857527 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.7732(4) 0.6059(3) 0.7386(3) 0.0379(11) Uani 1 1 d . . . . .
C21 C 1.1042(4) 0.3267(4) 0.9682(3) 0.0412(11) Uani 1 1 d . . . . .
C13 C 1.0319(3) 0.3982(3) 0.6860(3) 0.0367(10) Uani 1 1 d . . . . .
H13A H 0.976952 0.350226 0.653971 0.055 Uiso 1 1 calc GR . . . .
H13B H 1.094428 0.370506 0.695506 0.055 Uiso 1 1 calc GR . . . .
H13C H 1.045044 0.437631 0.660421 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.6971(4) 0.0242(4) 0.8110(3) 0.0434(12) Uani 1 1 d . . . . .
H41 H 0.701702 -0.039170 0.785329 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3498(4) 0.4398(4) 0.7008(3) 0.0432(12) Uani 1 1 d . . . . .
H29 H 0.302262 0.460350 0.733908 0.052 Uiso 1 1 calc R . . . .
C34 C 0.5595(4) 0.3373(4) 0.5413(3) 0.0469(13) Uani 1 1 d . . . . .
H34 H 0.622886 0.321319 0.566509 0.056 Uiso 1 1 calc R . . . .
C40 C 0.6614(4) 0.0560(4) 0.8791(3) 0.0451(12) Uani 1 1 d . . . . .
H40 H 0.643810 0.014716 0.900013 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4894(3) 0.3759(3) 0.6002(3) 0.0368(10) Uani 1 1 d . . . . .
C46 C 0.6650(4) 0.3141(4) 0.9280(3) 0.0455(12) Uani 1 1 d . . . . .
H46 H 0.672249 0.344683 0.893387 0.055 Uiso 1 1 calc R . . . .
C31 C 0.4809(4) 0.4386(4) 0.8126(3) 0.0398(11) Uani 1 1 d . . . . .
H31 H 0.520125 0.386833 0.813772 0.048 Uiso 1 1 calc R . . . .
C53 C 0.6782(5) -0.0083(4) 0.2730(4) 0.0515(13) Uani 1 1 d . . . . .
C43 C 0.7652(5) 0.0432(4) 0.7031(4) 0.0565(16) Uani 1 1 d . . . . .
H43 H 0.769644 0.092782 0.684824 0.068 Uiso 1 1 calc R . . . .
C57 C 0.7961(4) -0.1155(4) 0.3607(4) 0.0472(12) Uani 1 1 d . . . . .
C49 C 0.8343(4) 0.1005(4) 0.4258(4) 0.0506(14) Uani 1 1 d . . . . .
C28 C 0.3200(4) 0.4256(4) 0.6251(4) 0.0512(14) Uani 1 1 d . . . . .
H28 H 0.253195 0.437141 0.607716 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3883(4) 0.3946(4) 0.5752(3) 0.0485(13) Uani 1 1 d . . . . .
H27 H 0.367599 0.385782 0.524130 0.058 Uiso 1 1 calc R . . . .
C32 C 0.3876(4) 0.4388(4) 0.8518(4) 0.0521(14) Uani 1 1 d . . . . .
H32A H 0.352238 0.493152 0.857351 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.411674 0.439074 0.901633 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.340053 0.384197 0.820955 0.078 Uiso 1 1 calc GR . . . .
C7 C 0.7531(4) 0.7042(4) 0.7457(4) 0.0556(16) Uani 1 1 d . . . . .
C47 C 0.5557(5) 0.3277(5) 0.9491(4) 0.0614(17) Uani 1 1 d . . . . .
H47A H 0.503345 0.297184 0.903508 0.092 Uiso 1 1 calc GR . . . .
H47B H 0.547368 0.392863 0.971390 0.092 Uiso 1 1 calc GR . . . .
H47C H 0.548070 0.301519 0.985496 0.092 Uiso 1 1 calc GR . . . .
C0AA C 0.7478(5) 0.3622(4) 1.0007(4) 0.0608(17) Uani 1 1 d . . . . .
H0AA H 0.744575 0.331498 1.034629 0.091 Uiso 1 1 calc GR . . . .
H0AB H 0.735103 0.425967 1.026097 0.091 Uiso 1 1 calc GR . . . .
H0AC H 0.815944 0.359304 0.987069 0.091 Uiso 1 1 calc GR . . . .
C60 C 0.7232(6) -0.1987(4) 0.3037(5) 0.079(2) Uani 1 1 d . . . . .
H60A H 0.658190 -0.199073 0.321349 0.119 Uiso 1 1 calc GR . . . .
H60B H 0.754719 -0.254602 0.299170 0.119 Uiso 1 1 calc GR . . . .
H60C H 0.710361 -0.195400 0.254444 0.119 Uiso 1 1 calc GR . . . .
C35 C 0.5927(5) 0.4061(6) 0.5097(4) 0.0653(18) Uani 1 1 d . . . . .
H35A H 0.531741 0.423755 0.485535 0.098 Uiso 1 1 calc GR . . . .
H35B H 0.636320 0.377670 0.472540 0.098 Uiso 1 1 calc GR . . . .
H35C H 0.631101 0.460242 0.551067 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.5523(5) 0.5284(5) 0.8613(4) 0.0598(16) Uani 1 1 d . . . . .
H33A H 0.615496 0.526477 0.841058 0.090 Uiso 1 1 calc GR . . . .
H33B H 0.569099 0.534560 0.913528 0.090 Uiso 1 1 calc GR . . . .
H33C H 0.517023 0.580517 0.859762 0.090 Uiso 1 1 calc GR . . . .
C51 C 0.7783(5) 0.1900(4) 0.4513(5) 0.0638(18) Uani 1 1 d . . . . .
H51A H 0.753247 0.203198 0.407412 0.096 Uiso 1 1 calc GR . . . .
H51B H 0.826552 0.240916 0.488458 0.096 Uiso 1 1 calc GR . . . .
H51C H 0.720332 0.181613 0.474026 0.096 Uiso 1 1 calc GR . . . .
C36 C 0.5044(5) 0.2479(5) 0.4749(3) 0.0617(18) Uani 1 1 d . . . . .
H36A H 0.486576 0.203618 0.494934 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.550319 0.222270 0.438940 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.441808 0.261760 0.449346 0.093 Uiso 1 1 calc GR . . . .
C22 C 1.1219(5) 0.4243(5) 1.0348(4) 0.0639(17) Uani 1 1 d . . . . .
H22A H 1.152647 0.467769 1.018582 0.096 Uiso 1 1 calc GR . . . .
H22B H 1.167961 0.422599 1.078329 0.096 Uiso 1 1 calc GR . . . .
H22C H 1.055993 0.443327 1.049042 0.096 Uiso 1 1 calc GR . . . .
C55 C 0.5799(6) -0.0786(6) 0.2377(4) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.599228 -0.139747 0.229576 0.122 Uiso 1 1 calc GR . . . .
H55B H 0.548329 -0.077961 0.189421 0.122 Uiso 1 1 calc GR . . . .
H55C H 0.530846 -0.062032 0.272227 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.6921(7) -0.0372(5) 0.6411(4) 0.076(2) Uani 1 1 d . . . . .
H45A H 0.696490 -0.090943 0.652676 0.115 Uiso 1 1 calc GR . . . .
H45B H 0.711994 -0.050769 0.592098 0.115 Uiso 1 1 calc GR . . . .
H45C H 0.621543 -0.020559 0.639182 0.115 Uiso 1 1 calc GR . . . .
C23 C 1.2100(5) 0.3014(6) 0.9445(4) 0.078(2) Uani 1 1 d . . . . .
H23A H 1.201811 0.239655 0.904691 0.117 Uiso 1 1 calc GR . . . .
H23B H 1.259304 0.304191 0.988241 0.117 Uiso 1 1 calc GR . . . .
H23C H 1.235088 0.344563 0.925665 0.117 Uiso 1 1 calc GR . . . .
C58 C 0.8092(7) -0.1228(5) 0.4364(4) 0.075(2) Uani 1 1 d . . . . .
H58A H 0.848029 -0.067244 0.475756 0.113 Uiso 1 1 calc GR . . . .
H58B H 0.846514 -0.175414 0.433741 0.113 Uiso 1 1 calc GR . . . .
H58C H 0.741667 -0.130463 0.448486 0.113 Uiso 1 1 calc GR . . . .
C50 C 0.8872(6) 0.0972(5) 0.5006(5) 0.095(3) Uani 1 1 d . . . . .
H50A H 0.835051 0.085550 0.526706 0.142 Uiso 1 1 calc GR . . . .
H50B H 0.927446 0.155676 0.532727 0.142 Uiso 1 1 calc GR . . . .
H50C H 0.932731 0.048454 0.489771 0.142 Uiso 1 1 calc GR . . . .
C44 C 0.8760(7) 0.0161(6) 0.7179(7) 0.100(4) Uani 1 1 d . . . . .
H44A H 0.921618 0.070397 0.752491 0.150 Uiso 1 1 calc GR . . . .
H44B H 0.900727 -0.010764 0.670104 0.150 Uiso 1 1 calc GR . . . .
H44C H 0.875076 -0.028365 0.740400 0.150 Uiso 1 1 calc GR . . . .
C54 C 0.6425(7) 0.0854(6) 0.2794(5) 0.083(2) Uani 1 1 d . . . . .
H54A H 0.597316 0.105617 0.316540 0.125 Uiso 1 1 calc GR . . . .
H54B H 0.605318 0.079389 0.230196 0.125 Uiso 1 1 calc GR . . . .
H54C H 0.702505 0.130231 0.295439 0.125 Uiso 1 1 calc GR . . . .
C24 C 1.0649(6) 0.2615(6) 1.0000(6) 0.096(3) Uani 1 1 d . . . . .
H24A H 0.997115 0.276126 1.012362 0.144 Uiso 1 1 calc GR . . . .
H24B H 1.112676 0.267967 1.045704 0.144 Uiso 1 1 calc GR . . . .
H24C H 1.059963 0.198645 0.962297 0.144 Uiso 1 1 calc GR . . . .
C67 C 0.2177(10) 0.6685(7) 0.6915(7) 0.100(3) Uani 1 1 d . . . . .
H67 H 0.216094 0.635777 0.639114 0.120 Uiso 1 1 calc R . . . .
C59 C 0.9027(6) -0.1214(6) 0.3361(6) 0.084(3) Uani 1 1 d . . . . .
H59A H 0.895365 -0.119146 0.286477 0.127 Uiso 1 1 calc GR . . . .
H59B H 0.929256 -0.178672 0.333291 0.127 Uiso 1 1 calc GR . . . .
H59C H 0.950593 -0.070052 0.373036 0.127 Uiso 1 1 calc GR . . . .
C52 C 0.9146(6) 0.1140(6) 0.3795(7) 0.106(4) Uani 1 1 d . . . . .
H52A H 0.958378 0.063962 0.368233 0.160 Uiso 1 1 calc GR . . . .
H52B H 0.957103 0.171970 0.409071 0.160 Uiso 1 1 calc GR . . . .
H52C H 0.878527 0.114656 0.332196 0.160 Uiso 1 1 calc GR . . . .
C64 C 0.2271(10) 0.7630(7) 0.8463(7) 0.109(4) Uani 1 1 d . . . . .
H64 H 0.230451 0.794628 0.899040 0.131 Uiso 1 1 calc R . . . .
C56 C 0.7537(7) -0.0347(7) 0.2167(6) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.815420 0.008632 0.237967 0.137 Uiso 1 1 calc GR . . . .
H56B H 0.720645 -0.033303 0.169002 0.137 Uiso 1 1 calc GR . . . .
H56C H 0.772583 -0.096160 0.207676 0.137 Uiso 1 1 calc GR . . . .
C66 C 0.1371(9) 0.7178(8) 0.7176(8) 0.103(4) Uani 1 1 d . . . . .
H66 H 0.079259 0.718905 0.682895 0.123 Uiso 1 1 calc R . . . .
C65 C 0.1416(8) 0.7668(6) 0.7970(7) 0.092(3) Uani 1 1 d . . . . .
H65 H 0.087370 0.801217 0.815601 0.111 Uiso 1 1 calc R . . . .
C63 C 0.3063(9) 0.7148(7) 0.8206(8) 0.110(4) Uani 1 1 d . . . . .
H63 H 0.364297 0.713389 0.855169 0.132 Uiso 1 1 calc R . . . .
C72 C 0.8977(5) 0.0207(7) 1.0038(6) 0.107(4) Uani 1 1 d D . . . .
H72 H 0.828993 0.034595 1.006429 0.128 Uiso 1 1 calc R . . . .
C71 C 0.9414(7) 0.0170(7) 0.9414(5) 0.104(4) Uani 1 1 d D . . . .
H71 H 0.901574 0.028419 0.902027 0.125 Uiso 1 1 calc R . . . .
C68 C 0.4174(6) 1.0504(7) 0.9886(7) 0.178(6) Uani 1 1 d D U . . .
H68 H 0.362032 1.083898 0.981445 0.214 Uiso 1 1 calc R . . . .
C73 C 0.9583(8) 0.0032(7) 1.0625(5) 0.116(4) Uani 1 1 d D . . . .
H73 H 0.929720 0.005329 1.104478 0.139 Uiso 1 1 calc R . . . .
C8 C 0.8527(9) 0.7714(8) 0.7727(10) 0.067(4) Uani 0.644(13) 1 d . . P A 1
H8A H 0.886517 0.776841 0.822538 0.101 Uiso 0.644(13) 1 calc GR . P A 1
H8B H 0.834792 0.831312 0.775744 0.101 Uiso 0.644(13) 1 calc GR . P A 1
H8C H 0.899135 0.748206 0.736747 0.101 Uiso 0.644(13) 1 calc GR . P A 1
C9 C 0.6884(10) 0.7038(7) 0.6777(8) 0.064(3) Uani 0.644(13) 1 d . . P A 1
H9A H 0.722175 0.675275 0.634318 0.097 Uiso 0.644(13) 1 calc GR . P A 1
H9B H 0.677656 0.766455 0.684721 0.097 Uiso 0.644(13) 1 calc GR . P A 1
H9C H 0.622010 0.669211 0.668633 0.097 Uiso 0.644(13) 1 calc GR . P A 1
C62 C 0.3014(9) 0.6687(7) 0.7450(8) 0.109(4) Uani 1 1 d . . . . .
H62 H 0.356806 0.635330 0.727714 0.131 Uiso 1 1 calc R . . . .
C76 C 1.0070(12) 0.4105(5) 0.4950(8) 0.148(4) Uani 1 1 d D U . . .
H76 H 1.011985 0.350615 0.492393 0.178 Uiso 1 1 calc R . . . .
C70 C 0.4993(9) 0.9080(5) 0.9497(5) 0.175(6) Uani 1 1 d D U . . .
H70 H 0.498458 0.846005 0.916348 0.210 Uiso 1 1 calc R . . . .
C74 C 0.9197(8) 0.5499(10) 0.5318(7) 0.163(4) Uani 1 1 d D U . . .
H74 H 0.866795 0.583560 0.553545 0.195 Uiso 1 1 calc R . . . .
C10 C 0.6891(8) 0.7483(6) 0.8180(6) 0.058(3) Uani 0.644(13) 1 d . . P A 1
H10A H 0.627127 0.707763 0.808523 0.087 Uiso 0.644(13) 1 calc GR . P A 1
H10B H 0.669775 0.808344 0.822466 0.087 Uiso 0.644(13) 1 calc GR . P A 1
H10C H 0.733193 0.754317 0.865026 0.087 Uiso 0.644(13) 1 calc GR . P A 1
C9A C 0.8037(19) 0.7137(17) 0.6724(18) 0.089(9) Uani 0.356(13) 1 d . . P A 2
H9AA H 0.877527 0.707942 0.680085 0.134 Uiso 0.356(13) 1 calc GR . P A 2
H9AB H 0.792140 0.773124 0.671418 0.134 Uiso 0.356(13) 1 calc GR . P A 2
H9AC H 0.769994 0.665297 0.624333 0.134 Uiso 0.356(13) 1 calc GR . P A 2
C8A C 0.6387(17) 0.7149(13) 0.7179(14) 0.064(6) Uani 0.356(13) 1 d . . P A 2
H8AA H 0.612403 0.664633 0.668963 0.095 Uiso 0.356(13) 1 calc GR . P A 2
H8AB H 0.634839 0.772890 0.712811 0.095 Uiso 0.356(13) 1 calc GR . P A 2
H8AC H 0.597256 0.713666 0.754670 0.095 Uiso 0.356(13) 1 calc GR . P A 2
C10A C 0.806(2) 0.7728(13) 0.8109(16) 0.083(10) Uani 0.356(13) 1 d . . P A 2
H10D H 0.781377 0.769976 0.854517 0.124 Uiso 0.356(13) 1 calc GR . P A 2
H10E H 0.794458 0.831947 0.809256 0.124 Uiso 0.356(13) 1 calc GR . P A 2
H10F H 0.879333 0.765333 0.815468 0.124 Uiso 0.356(13) 1 calc GR . P A 2
C75 C 0.9269(9) 0.4599(10) 0.5256(7) 0.150(4) Uani 1 1 d D U . . .
H75 H 0.877321 0.432331 0.542095 0.181 Uiso 1 1 calc R . . . .
C69 C 0.4180(7) 0.9584(7) 0.9380(4) 0.172(6) Uani 1 1 d D U . . .
H69 H 0.363541 0.930631 0.896140 0.207 Uiso 1 1 calc R . . . .


_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 P1 2.3416(12) . ?
Ag1 O1 2.249(4) . ?
Ag1 O1 2.284(3) 2_656 ?
Al1 O4 1.970(3) . ?
Al1 O3 1.870(3) . ?
Al1 O2 1.856(3) . ?
Al1 N2 1.878(4) . ?
Al1 N1 1.879(4) . ?
Al1 C61 2.230(4) . ?
P1 C53 1.890(6) . ?
P1 C57 1.908(6) . ?
P1 C49 1.898(5) . ?
O4 C1 1.407(5) . ?
O4 C16 1.400(5) . ?
O3 C61 1.307(6) . ?
O2 C61 1.297(5) . ?
N2 C17 1.399(5) . ?
N2 C37 1.439(5) . ?
O1 C61 1.266(6) . ?
N1 C25 1.436(5) . ?
N1 C6 1.396(5) . ?
C1 C6 1.396(5) . ?
C1 C11 1.370(6) . ?
C16 C17 1.385(6) . ?
C16 C15 1.384(5) . ?
C25 C30 1.408(7) . ?
C25 C26 1.403(7) . ?
C17 C18 1.407(6) . ?
C20 C15 1.393(6) . ?
C20 C19 1.393(7) . ?
C37 C38 1.382(6) . ?
C37 C42 1.411(6) . ?
C5 C6 1.392(6) . ?
C5 C4 1.400(6) . ?
C30 C29 1.412(6) . ?
C30 C31 1.499(7) . ?
C11 C3 1.408(6) . ?
C11 C12 1.532(5) . ?
C15 C12 1.528(6) . ?
C3 C4 1.410(6) . ?
C19 C18 1.406(6) . ?
C19 C21 1.534(6) . ?
C38 C39 1.401(7) . ?
C38 C46 1.517(7) . ?
C12 C14 1.531(6) . ?
C12 C13 1.536(6) . ?
C42 C41 1.372(7) . ?
C42 C43 1.528(8) . ?
C39 C40 1.387(8) . ?
C4 C7 1.535(7) . ?
C21 C22 1.544(8) . ?
C21 C23 1.530(8) . ?
C21 C24 1.505(9) . ?
C41 C40 1.368(8) . ?
C29 C28 1.373(8) . ?
C34 C26 1.515(7) . ?
C34 C35 1.521(9) . ?
C34 C36 1.535(8) . ?
C26 C27 1.408(6) . ?
C46 C47 1.536(8) . ?
C46 C0AA 1.526(8) . ?
C31 C32 1.526(7) . ?
C31 C33 1.530(7) . ?
C53 C55 1.540(9) . ?
C53 C54 1.524(9) . ?
C53 C56 1.520(10) . ?
C43 C45 1.518(10) . ?
C43 C44 1.529(10) . ?
C57 C60 1.510(8) . ?
C57 C58 1.491(10) . ?
C57 C59 1.529(9) . ?
C49 C51 1.544(8) . ?
C49 C50 1.516(10) . ?
C49 C52 1.538(10) . ?
C28 C27 1.368(9) . ?
C7 C8 1.529(12) . ?
C7 C9 1.437(12) . ?
C7 C10 1.658(13) . ?
C7 C9A 1.70(3) . ?
C7 C8A 1.54(2) . ?
C7 C10A 1.35(2) . ?
C67 C66 1.362(15) . ?
C67 C62 1.373(15) . ?
C64 C65 1.362(14) . ?
C64 C63 1.338(16) . ?
C66 C65 1.403(15) . ?
C63 C62 1.335(17) . ?
C72 C71 1.390(7) . ?
C72 C73 1.398(7) . ?
C71 C73 1.358(9) 2_757 ?
C68 C70 1.395(7) 2_677 ?
C68 C69 1.390(7) . ?
C76 C74 1.394(7) 2_766 ?
C76 C75 1.383(7) . ?
C70 C69 1.384(7) . ?
C74 C75 1.382(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 P1 150.20(9) . . ?
O1 Ag1 P1 140.00(10) 2_656 . ?
O1 Ag1 O1 69.23(14) . 2_656 ?
O4 Al1 C61 131.35(16) . . ?
O3 Al1 O4 167.17(15) . . ?
O3 Al1 N2 102.81(15) . . ?
O3 Al1 N1 101.13(15) . . ?
O3 Al1 C61 35.83(15) . . ?
O2 Al1 O4 95.83(13) . . ?
O2 Al1 O3 71.35(13) . . ?
O2 Al1 N2 113.86(16) . . ?
O2 Al1 N1 110.40(16) . . ?
O2 Al1 C61 35.53(16) . . ?
N2 Al1 O4 82.46(14) . . ?
N2 Al1 N1 134.37(16) . . ?
N2 Al1 C61 113.31(17) . . ?
N1 Al1 O4 82.64(13) . . ?
N1 Al1 C61 108.88(17) . . ?
C53 P1 Ag1 111.77(18) . . ?
C53 P1 C57 109.8(3) . . ?
C53 P1 C49 110.0(3) . . ?
C57 P1 Ag1 106.91(19) . . ?
C49 P1 Ag1 108.31(19) . . ?
C49 P1 C57 110.0(2) . . ?
C1 O4 Al1 113.7(2) . . ?
C16 O4 Al1 113.5(2) . . ?
C16 O4 C1 112.9(3) . . ?
C61 O3 Al1 87.3(2) . . ?
C61 O2 Al1 88.2(3) . . ?
C17 N2 Al1 115.4(3) . . ?
C17 N2 C37 115.9(3) . . ?
C37 N2 Al1 128.5(3) . . ?
Ag1 O1 Ag1 110.77(14) . 2_656 ?
C61 O1 Ag1 125.1(3) . 2_656 ?
C61 O1 Ag1 122.4(3) . . ?
C25 N1 Al1 128.6(3) . . ?
C6 N1 Al1 115.3(3) . . ?
C6 N1 C25 114.7(3) . . ?
C6 C1 O4 112.3(3) . . ?
C11 C1 O4 120.0(3) . . ?
C11 C1 C6 127.4(4) . . ?
C17 C16 O4 113.1(3) . . ?
C15 C16 O4 120.2(4) . . ?
C15 C16 C17 126.3(4) . . ?
C30 C25 N1 119.7(4) . . ?
C26 C25 N1 119.2(4) . . ?
C26 C25 C30 121.1(4) . . ?
N2 C17 C18 128.9(4) . . ?
C16 C17 N2 115.5(4) . . ?
C16 C17 C18 115.6(4) . . ?
C15 C20 C19 121.8(4) . . ?
C38 C37 N2 120.3(4) . . ?
C38 C37 C42 120.1(4) . . ?
C42 C37 N2 119.6(4) . . ?
C6 C5 C4 121.3(4) . . ?
C25 C30 C29 117.3(5) . . ?
C25 C30 C31 121.9(4) . . ?
C29 C30 C31 120.8(4) . . ?
C1 C6 N1 115.9(4) . . ?
C5 C6 N1 128.9(4) . . ?
C5 C6 C1 115.0(4) . . ?
C1 C11 C3 115.6(4) . . ?
C1 C11 C12 117.3(4) . . ?
C3 C11 C12 127.1(4) . . ?
C16 C15 C20 115.6(4) . . ?
C16 C15 C12 116.7(4) . . ?
C20 C15 C12 127.7(4) . . ?
C11 C3 C4 120.3(4) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 C21 119.7(4) . . ?
C18 C19 C21 120.7(4) . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 C46 122.1(4) . . ?
C39 C38 C46 118.5(5) . . ?
C11 C12 C13 109.3(4) . . ?
C15 C12 C11 107.2(3) . . ?
C15 C12 C14 111.6(4) . . ?
C15 C12 C13 109.5(4) . . ?
C14 C12 C11 111.1(4) . . ?
C14 C12 C13 108.0(4) . . ?
C37 C42 C43 122.0(4) . . ?
C41 C42 C37 118.9(5) . . ?
C41 C42 C43 119.1(5) . . ?
C19 C18 C17 120.7(4) . . ?
C40 C39 C38 120.1(5) . . ?
O3 C61 Al1 56.9(2) . . ?
O2 C61 Al1 56.3(2) . . ?
O2 C61 O3 113.2(4) . . ?
O1 C61 Al1 178.3(4) . . ?
O1 C61 O3 123.8(4) . . ?
O1 C61 O2 123.0(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C7 118.9(4) . . ?
C3 C4 C7 120.9(4) . . ?
C19 C21 C22 109.1(4) . . ?
C23 C21 C19 109.9(5) . . ?
C23 C21 C22 107.8(5) . . ?
C24 C21 C19 113.2(4) . . ?
C24 C21 C22 106.3(6) . . ?
C24 C21 C23 110.3(6) . . ?
C40 C41 C42 121.8(5) . . ?
C28 C29 C30 121.9(5) . . ?
C26 C34 C35 113.3(5) . . ?
C26 C34 C36 109.9(5) . . ?
C35 C34 C36 109.8(5) . . ?
C41 C40 C39 119.7(5) . . ?
C25 C26 C34 123.0(4) . . ?
C25 C26 C27 118.7(5) . . ?
C27 C26 C34 118.4(5) . . ?
C38 C46 C47 112.0(5) . . ?
C38 C46 C0AA 112.0(5) . . ?
C0AA C46 C47 109.3(5) . . ?
C30 C31 C32 113.8(4) . . ?
C30 C31 C33 112.8(5) . . ?
C32 C31 C33 108.1(4) . . ?
C55 C53 P1 108.9(5) . . ?
C54 C53 P1 110.8(5) . . ?
C54 C53 C55 106.4(6) . . ?
C56 C53 P1 114.6(5) . . ?
C56 C53 C55 108.5(7) . . ?
C56 C53 C54 107.4(6) . . ?
C42 C43 C44 108.6(6) . . ?
C45 C43 C42 113.1(5) . . ?
C45 C43 C44 112.1(6) . . ?
C60 C57 P1 109.9(4) . . ?
C60 C57 C59 108.7(6) . . ?
C58 C57 P1 108.1(4) . . ?
C58 C57 C60 106.8(6) . . ?
C58 C57 C59 108.2(6) . . ?
C59 C57 P1 114.9(4) . . ?
C51 C49 P1 109.4(4) . . ?
C50 C49 P1 109.6(5) . . ?
C50 C49 C51 104.3(6) . . ?
C50 C49 C52 111.7(7) . . ?
C52 C49 P1 115.0(5) . . ?
C52 C49 C51 106.1(6) . . ?
C27 C28 C29 120.2(4) . . ?
C28 C27 C26 120.9(5) . . ?
C4 C7 C10 106.1(6) . . ?
C4 C7 C9A 103.9(9) . . ?
C4 C7 C8A 114.3(8) . . ?
C8 C7 C4 113.6(6) . . ?
C8 C7 C10 102.9(8) . . ?
C9 C7 C4 112.3(6) . . ?
C9 C7 C8 113.1(9) . . ?
C9 C7 C10 107.9(8) . . ?
C8A C7 C9A 97.6(14) . . ?
C10A C7 C4 114.2(10) . . ?
C10A C7 C9A 105.9(18) . . ?
C10A C7 C8A 117.8(16) . . ?
C66 C67 C62 118.0(12) . . ?
C63 C64 C65 121.6(13) . . ?
C67 C66 C65 119.9(10) . . ?
C64 C65 C66 118.5(11) . . ?
C62 C63 C64 119.3(11) . . ?
C71 C72 C73 119.2(7) . . ?
C73 C71 C72 120.5(6) 2_757 . ?
C69 C68 C70 119.4(7) . 2_677 ?
C71 C73 C72 120.3(7) 2_757 . ?
C63 C62 C67 122.7(12) . . ?
C75 C76 C74 120.3(7) . 2_766 ?
C69 C70 C68 120.3(7) . 2_677 ?
C75 C74 C76 119.0(7) . 2_766 ?
C74 C75 C76 120.7(7) . . ?
C70 C69 C68 120.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.827

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_S1
_database_code_depnum_ccdc_archive 'CCDC 2085394'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;The University of Oxford
United Kingdom
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H60 Cu4 I2 P4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C74 H65 Cu4 I2 O0.50 P4'
_chemical_formula_weight         1594.10

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'
P P 0.2955 0.4335 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'
'-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                   13.5914(3)
_cell_length_b                   19.1763(3)
_cell_length_c                   27.3025(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.636(2)
_cell_angle_gamma                90
_cell_volume                     6943.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6766
_cell_measurement_theta_min      4.0510
_cell_measurement_theta_max      76.4360

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             3180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.542
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51420
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            14244
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.053
_diffrn_reflns_theta_max         76.424
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7154
_reflns_number_gt                6398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+3.5104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7154
_refine_ls_number_parameters     418
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
I1 I 0.500000 0.38052(2) 0.250000 0.03205(7) Uani 1 2 d S T P . .
I2 I 0.500000 0.73214(2) 0.250000 0.04226(8) Uani 1 2 d S T P . .
Cu1 Cu 0.49970(3) 0.50753(2) 0.29276(2) 0.02664(9) Uani 1 1 d . . . . .
Cu2 Cu 0.58794(3) 0.60634(2) 0.26038(2) 0.02815(10) Uani 1 1 d . . . . .
P1 P 0.49870(5) 0.50364(4) 0.37326(2) 0.02898(14) Uani 1 1 d . . . . .
P2 P 0.75274(5) 0.61847(4) 0.27298(3) 0.02888(14) Uani 1 1 d . . . . .
C1 C 0.3802(2) 0.47377(17) 0.38657(10) 0.0329(6) Uani 1 1 d . . . . .
C2 C 0.3425(3) 0.4978(2) 0.42697(12) 0.0438(8) Uani 1 1 d . . . . .
H2 H 0.378547 0.532363 0.448639 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2527(3) 0.4716(3) 0.43586(13) 0.0524(10) Uani 1 1 d . . . . .
H3 H 0.227731 0.488205 0.463608 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1997(3) 0.4216(3) 0.40450(16) 0.0565(10) Uani 1 1 d . . . . .
H4 H 0.138770 0.403414 0.410964 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2348(3) 0.3980(2) 0.36378(16) 0.0525(9) Uani 1 1 d . . . . .
H5 H 0.197515 0.364072 0.342015 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3251(2) 0.42393(19) 0.35438(13) 0.0405(7) Uani 1 1 d . . . . .
H6 H 0.349044 0.407709 0.326223 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5934(2) 0.44604(16) 0.41064(11) 0.0334(6) Uani 1 1 d . . . . .
C8 C 0.6875(3) 0.4424(2) 0.39870(13) 0.0471(8) Uani 1 1 d . . . . .
H8 H 0.700698 0.468939 0.371462 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7624(3) 0.4001(3) 0.42652(16) 0.0585(10) Uani 1 1 d . . . . .
H9 H 0.826956 0.398360 0.418500 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7435(3) 0.3605(2) 0.46577(15) 0.0564(10) Uani 1 1 d . . . . .
H10 H 0.795013 0.331510 0.484513 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6499(3) 0.3629(2) 0.47782(13) 0.0486(8) Uani 1 1 d . . . . .
H11 H 0.636880 0.335527 0.504720 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5749(3) 0.40548(18) 0.45040(11) 0.0374(6) Uani 1 1 d . . . . .
H12 H 0.510608 0.407127 0.458672 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5228(2) 0.58746(17) 0.40569(10) 0.0326(6) Uani 1 1 d . . . . .
C14 C 0.4701(3) 0.64544(19) 0.38319(12) 0.0426(7) Uani 1 1 d . . . . .
H14 H 0.421786 0.640251 0.352506 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4876(3) 0.7108(2) 0.40516(15) 0.0511(8) Uani 1 1 d . . . . .
H15 H 0.450768 0.750085 0.389742 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5593(3) 0.7187(2) 0.44995(14) 0.0491(8) Uani 1 1 d . . . . .
H16 H 0.570898 0.763332 0.465193 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6132(3) 0.6619(2) 0.47211(12) 0.0462(8) Uani 1 1 d . . . . .
H17 H 0.663079 0.667464 0.502206 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5945(3) 0.59623(19) 0.45028(11) 0.0393(7) Uani 1 1 d . . . . .
H18 H 0.630976 0.557001 0.465967 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8279(2) 0.53940(16) 0.28615(11) 0.0329(6) Uani 1 1 d . . . . .
C20 C 0.9322(3) 0.5405(2) 0.3031(2) 0.0638(13) Uani 1 1 d . . . . .
H20 H 0.966603 0.583863 0.308722 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9863(3) 0.4785(2) 0.3118(2) 0.0740(16) Uani 1 1 d . . . . .
H21 H 1.057620 0.479937 0.322525 0.089 Uiso 1 1 calc R U . . .
C22 C 0.9372(3) 0.41471(19) 0.30491(15) 0.0503(9) Uani 1 1 d . . . . .
H22 H 0.974048 0.372404 0.311682 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8348(3) 0.41389(19) 0.28822(16) 0.0512(9) Uani 1 1 d . . . . .
H23 H 0.800623 0.370435 0.282763 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7796(3) 0.47547(18) 0.27905(14) 0.0423(7) Uani 1 1 d . . . . .
H24 H 0.708391 0.473612 0.267863 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8103(2) 0.67815(15) 0.32301(11) 0.0312(5) Uani 1 1 d . . . . .
C26 C 0.8985(2) 0.71579(16) 0.32300(11) 0.0331(6) Uani 1 1 d . . . . .
H26 H 0.929838 0.712288 0.295213 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9403(2) 0.75805(18) 0.36321(13) 0.0392(7) Uani 1 1 d . . . . .
H27 H 0.999319 0.784389 0.362763 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8956(3) 0.7618(2) 0.40424(13) 0.0479(8) Uani 1 1 d . . . . .
H28 H 0.925425 0.789537 0.432404 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8083(3) 0.7255(2) 0.40436(14) 0.0502(9) Uani 1 1 d . . . . .
H29 H 0.777605 0.728781 0.432386 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7650(2) 0.68421(19) 0.36380(12) 0.0406(7) Uani 1 1 d . . . . .
H30 H 0.704130 0.659905 0.363822 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7835(2) 0.65291(16) 0.21597(11) 0.0318(6) Uani 1 1 d . . . . .
C32 C 0.8048(2) 0.60820(18) 0.17942(12) 0.0377(6) Uani 1 1 d . . . . .
H32 H 0.811239 0.559518 0.185781 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8168(3) 0.6346(2) 0.13368(13) 0.0450(8) Uani 1 1 d . . . . .
H33 H 0.830667 0.603761 0.108818 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8087(3) 0.7048(2) 0.12411(13) 0.0473(8) Uani 1 1 d . . . . .
H34 H 0.816752 0.722517 0.092726 0.057 Uiso 1 1 calc R U . . .
C35 C 0.7887(3) 0.7497(2) 0.16033(14) 0.0514(9) Uani 1 1 d . . . . .
H35 H 0.783815 0.798404 0.153915 0.062 Uiso 1 1 calc R U . . .
C36 C 0.7759(3) 0.72406(18) 0.20593(13) 0.0427(7) Uani 1 1 d . . . . .
H36 H 0.761779 0.755273 0.230532 0.051 Uiso 1 1 calc R U . . .
C37 C -0.0047(13) 0.4060(14) 0.5578(7) 0.076(5) Uani 0.25 1 d D U P A -1
H37A H -0.072376 0.426430 0.548520 0.114 Uiso 0.25 1 calc R U P A -1
H37B H 0.017383 0.405129 0.594501 0.114 Uiso 0.25 1 calc R U P A -1
H37C H -0.006280 0.358378 0.544750 0.114 Uiso 0.25 1 calc R U P A -1
O1 O 0.0291(11) 0.4758(8) 0.4878(5) 0.096(4) Uani 0.25 1 d D U P A -1
C40 C -0.0291(15) 0.5776(12) 0.4339(9) 0.089(5) Uani 0.25 1 d D U P A -1
H40A H 0.036518 0.596821 0.431502 0.134 Uiso 0.25 1 calc R U P A -1
H40B H -0.077760 0.615679 0.432431 0.134 Uiso 0.25 1 calc R U P A -1
H40C H -0.052779 0.545419 0.405941 0.134 Uiso 0.25 1 calc R U P A -1
C38 C 0.0675(11) 0.4493(12) 0.5360(7) 0.095(4) Uani 0.25 1 d D U P A -1
H38A H 0.090392 0.488951 0.558900 0.113 Uiso 0.25 1 calc R U P A -1
H38B H 0.127444 0.420470 0.534990 0.113 Uiso 0.25 1 calc R U P A -1
C39 C -0.0187(15) 0.5393(10) 0.4826(7) 0.094(4) Uani 0.25 1 d D U P A -1
H39A H 0.017774 0.570052 0.509709 0.112 Uiso 0.25 1 calc R U P A -1
H39B H -0.087268 0.532210 0.488632 0.112 Uiso 0.25 1 calc R U P A -1


_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
I1 Cu1 2.7015(5) . ?
I1 Cu1 2.7015(5) 2_655 ?
I2 Cu2 2.6796(5) . ?
I2 Cu2 2.6796(5) 2_655 ?
Cu1 P1 2.2020(7) . ?
Cu1 Cu1 2.3370(7) 2_655 ?
Cu1 Cu2 2.5049(6) . ?
Cu1 Cu2 2.5215(6) 2_655 ?
Cu2 P2 2.2028(8) . ?
Cu2 Cu2 2.3330(8) 2_655 ?
P1 C1 1.820(3) . ?
P1 C7 1.829(3) . ?
P1 C13 1.830(3) . ?
P2 C19 1.820(3) . ?
P2 C31 1.822(3) . ?
P2 C25 1.822(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.399(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.379(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.399(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.402(4) . ?
C8 C9 1.391(5) . ?
C9 C10 1.383(7) . ?
C10 C11 1.383(6) . ?
C11 C12 1.390(5) . ?
C13 C14 1.390(5) . ?
C13 C18 1.393(4) . ?
C14 C15 1.387(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.377(6) . ?
C17 C18 1.392(5) . ?
C19 C24 1.384(4) . ?
C19 C20 1.391(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.387(6) . ?
C22 C23 1.366(6) . ?
C23 C24 1.392(5) . ?
C25 C30 1.390(4) . ?
C25 C26 1.400(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.389(5) . ?
C28 C29 1.376(5) . ?
C29 C30 1.383(5) . ?
C31 C36 1.391(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.390(5) . ?
C33 C34 1.371(6) . ?
C34 C35 1.382(6) . ?
C35 C36 1.385(5) . ?
C37 C38 1.505(8) . ?
O1 C39 1.372(8) . ?
O1 C38 1.402(8) . ?
C40 C39 1.500(8) . ?

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
Cu1 I1 Cu1 51.258(16) . 2_655 ?
Cu2 I2 Cu2 51.613(17) . 2_655 ?
P1 Cu1 Cu1 178.05(2) . 2_655 ?
P1 Cu1 Cu2 119.07(3) . . ?
Cu1 Cu1 Cu2 62.658(15) 2_655 . ?
P1 Cu1 Cu2 119.63(3) . 2_655 ?
Cu1 Cu1 Cu2 61.934(15) 2_655 2_655 ?
Cu2 Cu1 Cu2 55.31(2) . 2_655 ?
P1 Cu1 I1 113.69(3) . . ?
Cu1 Cu1 I1 64.372(8) 2_655 . ?
Cu2 Cu1 I1 118.906(17) . . ?
Cu2 Cu1 I1 118.296(17) 2_655 . ?
P2 Cu2 Cu2 172.22(3) . 2_655 ?
P2 Cu2 Cu1 125.01(3) . . ?
Cu2 Cu2 Cu1 62.707(15) 2_655 . ?
P2 Cu2 Cu1 120.36(3) . 2_655 ?
Cu2 Cu2 Cu1 61.982(15) 2_655 2_655 ?
Cu1 Cu2 Cu1 55.410(18) . 2_655 ?
P2 Cu2 I2 109.65(2) . . ?
Cu2 Cu2 I2 64.194(9) 2_655 . ?
Cu1 Cu2 I2 118.777(18) . . ?
Cu1 Cu2 I2 118.163(18) 2_655 . ?
C1 P1 C7 104.14(14) . . ?
C1 P1 C13 104.62(14) . . ?
C7 P1 C13 103.36(14) . . ?
C1 P1 Cu1 114.14(10) . . ?
C7 P1 Cu1 114.84(10) . . ?
C13 P1 Cu1 114.44(10) . . ?
C19 P2 C31 104.30(14) . . ?
C19 P2 C25 104.18(14) . . ?
C31 P2 C25 105.78(13) . . ?
C19 P2 Cu2 116.79(10) . . ?
C31 P2 Cu2 108.69(9) . . ?
C25 P2 Cu2 115.99(10) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 P1 123.3(3) . . ?
C6 C1 P1 117.7(2) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 120.3(4) . . ?
C1 C6 C5 119.8(3) . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 P1 118.1(3) . . ?
C12 C7 P1 122.9(2) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 120.1(4) . . ?
C10 C11 C12 119.7(4) . . ?
C11 C12 C7 120.6(3) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 117.9(2) . . ?
C18 C13 P1 123.1(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 119.8(4) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C18 C13 120.7(3) . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P2 118.8(2) . . ?
C20 C19 P2 122.7(3) . . ?
C21 C20 C19 120.4(4) . . ?
C22 C21 C20 120.7(4) . . ?
C23 C22 C21 118.7(3) . . ?
C22 C23 C24 121.3(3) . . ?
C19 C24 C23 120.4(3) . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 P2 117.4(2) . . ?
C26 C25 P2 123.4(2) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 119.6(3) . . ?
C29 C28 C27 120.4(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C25 120.3(3) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P2 120.2(3) . . ?
C32 C31 P2 120.8(2) . . ?
C33 C32 C31 120.2(3) . . ?
C34 C33 C32 120.6(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C36 C31 120.5(3) . . ?
C39 O1 C38 119.2(10) . . ?
O1 C38 C37 115.6(8) . . ?
O1 C39 C40 118.4(10) . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.088



