 
data_shelxs_sq_2
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C72 H60 Cu4 I4 P4 [+solvent]' 
_chemical_formula_sum
 'C72 H60 Cu4 I4 P4' 
_chemical_formula_weight          1810.88

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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number             ?
_space_group_name_H-M_alt         I2/c
_space_group_name_Hall            -I2yc
 
_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+1/2'
 'x+1/2, -y+1/2, z+1'
 '-x, -y, -z'
 '-x, y, -z-1/2'
 '-x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z'
 
_cell_length_a                    18.3661(16)
_cell_length_b                    16.0719(14)
_cell_length_c                    27.117(3)
_cell_angle_alpha                 90
_cell_angle_beta                  108.602(10)
_cell_angle_gamma                 90
_cell_volume                      7586.2(13)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     8933
_cell_measurement_theta_min       3.6840
_cell_measurement_theta_max       26.7770
 
_exptl_crystal_description        'parallelepiped' 
_exptl_crystal_colour             'Blue'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.585          
_exptl_crystal_F_000              3520
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.304
_exptl_crystal_size_mid           0.130
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     2.855
_shelx_estimated_absorpt_T_min    0.477
_shelx_estimated_absorpt_T_max    0.763
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.33153
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             'Atlas' 
_diffrn_detector_area_resol_mean  5.3072
_diffrn_reflns_number             38232
_diffrn_reflns_av_unetI/netI      0.0427
_diffrn_reflns_av_R_equivalents   0.0640
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          2.983
_diffrn_reflns_theta_max          27.117
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              8330
_reflns_number_gt                 6399
_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.
 
 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.
;
 
 _computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics     'Mercury (Macrae et al., 2008)'
_computing_publication_material   'SHELXL-2014 (Sheldrick, 2015)'
_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)+(0.0450P)²+7.0067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8330
_refine_ls_number_parameters      434
_refine_ls_number_restraints      226
_refine_ls_R_factor_all           0.0524
_refine_ls_R_factor_gt            0.0387
_refine_ls_wR_factor_ref          0.1047
_refine_ls_wR_factor_gt           0.0935
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.015
_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 0.62026(2) 0.49844(2) 0.52430(2) 0.05168(10) Uani 1 1 d . . . . .
P1 P 0.71207(7) 0.48276(7) 0.68083(4) 0.0564(3) Uani 1 1 d . . . . .
Cu1 Cu 0.60732(3) 0.45767(3) 0.61324(2) 0.06231(15) Uani 1 1 d . . . . .
Cu2 Cu 0.49967(3) 0.39635(3) 0.51851(2) 0.05616(14) Uani 1 1 d . . . . .
P2 P 0.49920(6) 0.27853(5) 0.47411(4) 0.0426(2) Uani 1 1 d . . . . .
I2 I 0.49327(2) 0.36877(2) 0.61326(2) 0.06295(11) Uani 1 1 d . . . . .
C1AA C 0.7782(9) 0.3944(2) 0.6904(6) 0.0830(9) Uani 0.496(12) 1 d D U P A 1
C2AA C 0.7954(8) 0.3570(7) 0.6489(5) 0.0833(9) Uani 0.496(12) 1 d D U P A 1
H2AA H 0.771925 0.376469 0.615215 0.100 Uiso 0.496(12) 1 calc R U P A 1
C3AA C 0.8475(8) 0.2905(8) 0.6572(6) 0.0837(9) Uani 0.496(12) 1 d D U P A 1
H3AA H 0.859009 0.267476 0.629118 0.100 Uiso 0.496(12) 1 calc R U P A 1
C4AA C 0.8813(8) 0.2594(7) 0.7058(6) 0.0839(9) Uani 0.496(12) 1 d D U P A 1
H4AA H 0.917511 0.217167 0.710793 0.101 Uiso 0.496(12) 1 calc R U P A 1
C5AA C 0.8633(8) 0.2884(7) 0.7454(6) 0.0839(9) Uani 0.496(12) 1 d D U P A 1
H5AA H 0.884265 0.264273 0.778065 0.101 Uiso 0.496(12) 1 calc R U P A 1
C6AA C 0.8117(7) 0.3569(7) 0.7386(5) 0.0835(9) Uani 0.496(12) 1 d D U P A 1
H6AA H 0.799946 0.377097 0.767345 0.100 Uiso 0.496(12) 1 calc R U P A 1
C1AB C 0.7737(9) 0.3938(2) 0.6877(5) 0.0830(9) Uani 0.504(12) 1 d D U P A 2
C2AB C 0.7994(8) 0.3816(7) 0.6439(5) 0.0832(9) Uani 0.504(12) 1 d D U P A 2
H2AB H 0.786311 0.419518 0.616518 0.100 Uiso 0.504(12) 1 calc R U P A 2
C3AB C 0.8445(8) 0.3123(7) 0.6423(5) 0.0836(9) Uani 0.504(12) 1 d D U P A 2
H3AB H 0.864214 0.304202 0.615099 0.100 Uiso 0.504(12) 1 calc R U P A 2
C4AB C 0.8587(8) 0.2555(7) 0.6835(6) 0.0839(9) Uani 0.504(12) 1 d D U P A 2
H4AB H 0.886217 0.207388 0.682336 0.101 Uiso 0.504(12) 1 calc R U P A 2
C5AB C 0.8347(8) 0.2672(7) 0.7239(6) 0.0838(9) Uani 0.504(12) 1 d D U P A 2
H5AB H 0.848144 0.229480 0.751311 0.101 Uiso 0.504(12) 1 calc R U P A 2
C6AB C 0.7886(7) 0.3367(7) 0.7258(5) 0.0835(9) Uani 0.504(12) 1 d D U P A 2
H6AB H 0.768887 0.342910 0.753237 0.100 Uiso 0.504(12) 1 calc R U P A 2
C1B C 0.5904(2) 0.2217(2) 0.49367(15) 0.0465(8) Uani 1 1 d . . . . .
C2B C 0.6329(3) 0.2196(3) 0.54599(18) 0.0687(12) Uani 1 1 d . . . . .
H2B H 0.615108 0.248111 0.569688 0.082 Uiso 1 1 calc R U . . .
C3B C 0.7019(3) 0.1756(3) 0.5640(2) 0.0798(14) Uani 1 1 d . . . . .
H3B H 0.729417 0.173992 0.599337 0.096 Uiso 1 1 calc R U . . .
C4B C 0.7280(3) 0.1351(3) 0.5289(2) 0.0728(13) Uani 1 1 d . . . . .
H4B H 0.773856 0.105464 0.540374 0.087 Uiso 1 1 calc R U . . .
C5B C 0.6882(3) 0.1374(3) 0.4778(2) 0.0706(13) Uani 1 1 d . . . . .
H5B H 0.707328 0.110457 0.454214 0.085 Uiso 1 1 calc R U . . .
C7A C 0.7703(2) 0.57105(19) 0.67425(15) 0.0546(9) Uani 1 1 d D . . . .
C6B C 0.6190(2) 0.1797(2) 0.46005(17) 0.0586(10) Uani 1 1 d . . . . .
H6B H 0.591477 0.179379 0.424700 0.070 Uiso 1 1 calc R U . . .
C8A C 0.8491(3) 0.5718(3) 0.69203(19) 0.0730(13) Uani 1 1 d . . . . .
H8A H 0.875726 0.524575 0.707831 0.088 Uiso 1 1 calc R U . . .
C7B C 0.4760(2) 0.2916(2) 0.40404(14) 0.0446(8) Uani 1 1 d . . . . .
C9A C 0.8896(3) 0.6424(4) 0.6867(2) 0.0848(15) Uani 1 1 d . . . . .
H9A H 0.942975 0.641890 0.698555 0.102 Uiso 1 1 calc R U . . .
C8B C 0.4977(2) 0.3664(2) 0.38651(14) 0.0476(9) Uani 1 1 d . . . . .
H8B H 0.524470 0.406161 0.410298 0.057 Uiso 1 1 calc R U . . .
C10A C 0.8518(3) 0.7118(4) 0.6642(2) 0.0800(15) Uani 1 1 d . . . . .
H10A H 0.879075 0.759090 0.660955 0.096 Uiso 1 1 calc R U . . .
C9B C 0.4792(3) 0.3811(3) 0.33367(17) 0.0641(11) Uani 1 1 d . . . . .
H9B H 0.493294 0.431055 0.321973 0.077 Uiso 1 1 calc R U . . .
C11A C 0.7733(4) 0.7123(3) 0.6465(2) 0.0874(15) Uani 1 1 d . . . . .
H11A H 0.747231 0.760265 0.631420 0.105 Uiso 1 1 calc R U . . .
C10B C 0.4402(3) 0.3222(3) 0.29843(17) 0.0694(12) Uani 1 1 d . . . . .
H10B H 0.427179 0.332907 0.262966 0.083 Uiso 1 1 calc R U . . .
C12A C 0.7323(3) 0.6414(3) 0.6508(2) 0.0746(13) Uani 1 1 d . . . . .
H12A H 0.678975 0.641641 0.637728 0.090 Uiso 1 1 calc R U . . .
C11B C 0.4203(3) 0.2475(3) 0.31526(17) 0.0695(12) Uani 1 1 d . . . . .
H11B H 0.395198 0.207184 0.291237 0.083 Uiso 1 1 calc R U . . .
C13A C 0.7011(3) 0.4980(2) 0.74436(16) 0.0561(10) Uani 1 1 d D . . . .
C12B C 0.4377(2) 0.2324(2) 0.36768(16) 0.0570(10) Uani 1 1 d . . . . .
H12B H 0.423596 0.182011 0.378904 0.068 Uiso 1 1 calc R U . . .
C14A C 0.7523(3) 0.5419(3) 0.78389(19) 0.0809(14) Uani 1 1 d . . . . .
H14A H 0.794684 0.566684 0.778198 0.097 Uiso 1 1 calc R U . . .
C13B C 0.4294(2) 0.2009(2) 0.47974(14) 0.0456(8) Uani 1 1 d . . . . .
C15A C 0.7420(4) 0.5498(4) 0.8320(2) 0.0998(19) Uani 1 1 d . . . . .
H15A H 0.777957 0.578022 0.858791 0.120 Uiso 1 1 calc R U . . .
C14B C 0.4388(3) 0.1165(2) 0.4753(2) 0.0694(12) Uani 1 1 d . . . . .
H14B H 0.483327 0.096494 0.470214 0.083 Uiso 1 1 calc R U . . .
C16A C 0.6785(4) 0.5157(4) 0.8397(2) 0.0938(19) Uani 1 1 d . . . . .
H16A H 0.670705 0.521376 0.871736 0.113 Uiso 1 1 calc R U . . .
C15B C 0.3824(3) 0.0607(3) 0.4785(2) 0.0822(16) Uani 1 1 d . . . . .
H15B H 0.389372 0.003791 0.475477 0.099 Uiso 1 1 calc R U . . .
C17A C 0.6266(4) 0.4734(3) 0.8006(2) 0.0836(16) Uani 1 1 d . . . . .
H17A H 0.583214 0.450846 0.806128 0.100 Uiso 1 1 calc R U . . .
C16B C 0.3162(3) 0.0902(3) 0.4861(2) 0.0727(13) Uani 1 1 d . . . . .
H16B H 0.278417 0.053433 0.488537 0.087 Uiso 1 1 calc R U . . .
C18A C 0.6372(3) 0.4636(3) 0.75294(19) 0.0686(12) Uani 1 1 d . . . . .
H18A H 0.601628 0.433957 0.726661 0.082 Uiso 1 1 calc R U . . .
C18B C 0.3625(2) 0.2286(3) 0.48670(18) 0.0615(11) Uani 1 1 d . . . . .
H18B H 0.354728 0.285417 0.489293 0.074 Uiso 1 1 calc R U . . .
C17B C 0.3068(3) 0.1733(3) 0.4899(2) 0.0731(13) Uani 1 1 d . . . . .
H17B H 0.262044 0.193351 0.494719 0.088 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
I1 Cu1 2.5825(6) . ?
I1 Cu2 2.7204(6) . ?
I1 Cu2 2.7253(6) 5_666 ?
P1 C1AB 1.795(8) . ?
P1 C13A 1.813(4) . ?
P1 C7A 1.820(4) . ?
P1 C1AA 1.833(8) . ?
P1 Cu1 2.2301(14) . ?
Cu1 I2 2.5357(6) . ?
Cu1 Cu2 2.8704(9) . ?
Cu2 P2 2.2425(10) . ?
Cu2 I2 2.6466(6) . ?
P2 C7B 1.822(4) . ?
P2 C13B 1.830(4) . ?
P2 C1B 1.831(4) . ?
C1AA C6AA 1.392(12) . ?
C1AA C2AA 1.399(10) . ?
C2AA C3AA 1.403(12) . ?
C2AA H2AA 0.9300 . ?
C3AA C4AA 1.359(13) . ?
C3AA H3AA 0.9300 . ?
C4AA C5AA 1.306(12) . ?
C4AA H4AA 0.9300 . ?
C5AA C6AA 1.427(11) . ?
C5AA H5AA 0.9300 . ?
C6AA H6AA 0.9300 . ?
C1AB C6AB 1.344(11) . ?
C1AB C2AB 1.427(10) . ?
C2AB C3AB 1.396(11) . ?
C2AB H2AB 0.9300 . ?
C3AB C4AB 1.402(12) . ?
C3AB H3AB 0.9300 . ?
C4AB C5AB 1.317(12) . ?
C4AB H4AB 0.9300 . ?
C5AB C6AB 1.412(11) . ?
C5AB H5AB 0.9300 . ?
C6AB H6AB 0.9300 . ?
C1B C6B 1.367(5) . ?
C1B C2B 1.385(6) . ?
C2B C3B 1.395(7) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.361(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.345(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.385(6) . ?
C5B H5B 0.9300 . ?
C7A C8A 1.372(6) . ?
C7A C12A 1.373(6) . ?
C6B H6B 0.9300 . ?
C8A C9A 1.389(7) . ?
C8A H8A 0.9300 . ?
C7B C12B 1.390(5) . ?
C7B C8B 1.395(5) . ?
C9A C10A 1.352(8) . ?
C9A H9A 0.9300 . ?
C8B C9B 1.384(5) . ?
C8B H8B 0.9300 . ?
C10A C11A 1.365(8) . ?
C10A H10A 0.9300 . ?
C9B C10B 1.373(6) . ?
C9B H9B 0.9300 . ?
C11A C12A 1.392(7) . ?
C11A H11A 0.9300 . ?
C10B C11B 1.375(6) . ?
C10B H10B 0.9300 . ?
C12A H12A 0.9300 . ?
C11B C12B 1.375(6) . ?
C11B H11B 0.9300 . ?
C13A C14A 1.374(7) . ?
C13A C18A 1.383(6) . ?
C12B H12B 0.9300 . ?
C14A C15A 1.382(7) . ?
C14A H14A 0.9300 . ?
C13B C18B 1.376(5) . ?
C13B C14B 1.377(5) . ?
C15A C16A 1.363(9) . ?
C15A H15A 0.9300 . ?
C14B C15B 1.392(6) . ?
C14B H14B 0.9300 . ?
C16A C17A 1.360(8) . ?
C16A H16A 0.9300 . ?
C15B C16B 1.381(6) . ?
C15B H15B 0.9300 . ?
C17A C18A 1.376(6) . ?
C17A H17A 0.9300 . ?
C16B C17B 1.355(6) . ?
C16B H16B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B C17B 1.379(6) . ?
C18B H18B 0.9300 . ?
C17B H17B 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
Cu1 I1 Cu2 65.483(19) . . ?
Cu1 I1 Cu2 104.630(19) . 5_666 ?
Cu2 I1 Cu2 79.464(19) . 5_666 ?
C1AB P1 C13A 105.4(3) . . ?
C1AB P1 C7A 105.1(3) . . ?
C13A P1 C7A 103.57(18) . . ?
C13A P1 C1AA 103.8(3) . . ?
C7A P1 C1AA 103.6(3) . . ?
C1AB P1 Cu1 106.9(5) . . ?
C13A P1 Cu1 118.50(15) . . ?
C7A P1 Cu1 116.12(14) . . ?
C1AA P1 Cu1 109.6(5) . . ?
P1 Cu1 I2 126.72(4) . . ?
P1 Cu1 I1 114.17(3) . . ?
I2 Cu1 I1 117.73(2) . . ?
P1 Cu1 Cu2 164.79(4) . . ?
I2 Cu1 Cu2 58.229(17) . . ?
I1 Cu1 Cu2 59.576(18) . . ?
P2 Cu2 I2 112.71(3) . . ?
P2 Cu2 I1 113.82(3) . . ?
I2 Cu2 I1 109.42(2) . . ?
P2 Cu2 I1 115.53(3) . 5_666 ?
I2 Cu2 I1 103.726(19) . 5_666 ?
I1 Cu2 I1 100.535(19) . 5_666 ?
P2 Cu2 Cu1 130.85(4) . . ?
I2 Cu2 Cu1 54.541(16) . . ?
I1 Cu2 Cu1 54.941(16) . . ?
I1 Cu2 Cu1 113.61(2) 5_666 . ?
C7B P2 C13B 103.24(17) . . ?
C7B P2 C1B 104.33(16) . . ?
C13B P2 C1B 103.67(16) . . ?
C7B P2 Cu2 114.96(12) . . ?
C13B P2 Cu2 114.45(11) . . ?
C1B P2 Cu2 114.76(12) . . ?
Cu1 I2 Cu2 67.230(19) . . ?
C6AA C1AA C2AA 115.2(8) . . ?
C6AA C1AA P1 122.9(6) . . ?
C2AA C1AA P1 121.9(10) . . ?
C1AA C2AA C3AA 120.9(11) . . ?
C1AA C2AA H2AA 119.5 . . ?
C3AA C2AA H2AA 119.5 . . ?
C4AA C3AA C2AA 120.9(10) . . ?
C4AA C3AA H3AA 119.6 . . ?
C2AA C3AA H3AA 119.6 . . ?
C5AA C4AA C3AA 120.6(10) . . ?
C5AA C4AA H4AA 119.7 . . ?
C3AA C4AA H4AA 119.7 . . ?
C4AA C5AA C6AA 120.1(11) . . ?
C4AA C5AA H5AA 120.0 . . ?
C6AA C5AA H5AA 120.0 . . ?
C1AA C6AA C5AA 122.1(9) . . ?
C1AA C6AA H6AA 119.0 . . ?
C5AA C6AA H6AA 119.0 . . ?
C6AB C1AB C2AB 120.4(7) . . ?
C6AB C1AB P1 126.3(5) . . ?
C2AB C1AB P1 112.8(8) . . ?
C3AB C2AB C1AB 119.5(9) . . ?
C3AB C2AB H2AB 120.3 . . ?
C1AB C2AB H2AB 120.3 . . ?
C2AB C3AB C4AB 117.2(10) . . ?
C2AB C3AB H3AB 121.4 . . ?
C4AB C3AB H3AB 121.4 . . ?
C5AB C4AB C3AB 122.8(10) . . ?
C5AB C4AB H4AB 118.6 . . ?
C3AB C4AB H4AB 118.6 . . ?
C4AB C5AB C6AB 120.5(11) . . ?
C4AB C5AB H5AB 119.7 . . ?
C6AB C5AB H5AB 119.7 . . ?
C1AB C6AB C5AB 119.3(9) . . ?
C1AB C6AB H6AB 120.3 . . ?
C5AB C6AB H6AB 120.3 . . ?
C6B C1B C2B 117.4(4) . . ?
C6B C1B P2 124.3(3) . . ?
C2B C1B P2 118.3(3) . . ?
C1B C2B C3B 121.6(4) . . ?
C1B C2B H2B 119.2 . . ?
C3B C2B H2B 119.2 . . ?
C4B C3B C2B 118.7(5) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C5B C4B C3B 120.6(5) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 120.6(4) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C8A C7A C12A 118.6(4) . . ?
C8A C7A P1 124.0(3) . . ?
C12A C7A P1 117.4(3) . . ?
C1B C6B C5B 121.0(4) . . ?
C1B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C7A C8A C9A 120.6(5) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C12B C7B C8B 118.9(3) . . ?
C12B C7B P2 123.9(3) . . ?
C8B C7B P2 117.2(3) . . ?
C10A C9A C8A 120.4(5) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9B C8B C7B 119.8(4) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C9A C10A C11A 119.7(5) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C10B C9B C8B 120.3(4) . . ?
C10B C9B H9B 119.9 . . ?
C8B C9B H9B 119.9 . . ?
C10A C11A C12A 120.2(5) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C9B C10B C11B 120.4(4) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C7A C12A C11A 120.3(5) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C10B C11B C12B 119.9(4) . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C14A C13A C18A 118.7(4) . . ?
C14A C13A P1 123.7(3) . . ?
C18A C13A P1 117.6(3) . . ?
C11B C12B C7B 120.7(4) . . ?
C11B C12B H12B 119.7 . . ?
C7B C12B H12B 119.7 . . ?
C13A C14A C15A 121.2(5) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C18B C13B C14B 118.2(3) . . ?
C18B C13B P2 118.1(3) . . ?
C14B C13B P2 123.7(3) . . ?
C16A C15A C14A 119.3(6) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C13B C14B C15B 120.9(4) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C17A C16A C15A 120.2(5) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16B C15B C14B 119.6(4) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
C16A C17A C18A 121.0(5) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A H17A 119.5 . . ?
C17B C16B C15B 119.4(4) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C17A C18A C13A 119.7(5) . . ?
C17A C18A H18A 120.2 . . ?
C13A C18A H18A 120.2 . . ?
C13B C18B C17B 120.9(4) . . ?
C13B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
C16B C17B C18B 121.0(4) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C13A P1 C1AA C6AA -3.4(12) . . . . ?
C7A P1 C1AA C6AA 104.6(10) . . . . ?
Cu1 P1 C1AA C6AA -130.9(11) . . . . ?
C13A P1 C1AA C2AA 173.2(10) . . . . ?
C7A P1 C1AA C2AA -78.9(12) . . . . ?
Cu1 P1 C1AA C2AA 45.6(11) . . . . ?
C6AA C1AA C2AA C3AA -4.6(18) . . . . ?
P1 C1AA C2AA C3AA 178.6(9) . . . . ?
C1AA C2AA C3AA C4AA 1.6(19) . . . . ?
C2AA C3AA C4AA C5AA 3(2) . . . . ?
C3AA C4AA C5AA C6AA -4.2(19) . . . . ?
C2AA C1AA C6AA C5AA 3.6(18) . . . . ?
P1 C1AA C6AA C5AA -179.7(9) . . . . ?
C4AA C5AA C6AA C1AA 0.7(18) . . . . ?
C13A P1 C1AB C6AB 18.2(15) . . . . ?
C7A P1 C1AB C6AB 127.3(13) . . . . ?
Cu1 P1 C1AB C6AB -108.7(14) . . . . ?
C13A P1 C1AB C2AB -169.6(10) . . . . ?
C7A P1 C1AB C2AB -60.6(11) . . . . ?
Cu1 P1 C1AB C2AB 63.4(10) . . . . ?
C6AB C1AB C2AB C3AB -4(2) . . . . ?
P1 C1AB C2AB C3AB -176.6(10) . . . . ?
C1AB C2AB C3AB C4AB 3.3(18) . . . . ?
C2AB C3AB C4AB C5AB -3.4(19) . . . . ?
C3AB C4AB C5AB C6AB 3.9(19) . . . . ?
C2AB C1AB C6AB C5AB 4(2) . . . . ?
P1 C1AB C6AB C5AB 175.9(11) . . . . ?
C4AB C5AB C6AB C1AB -4.4(18) . . . . ?
C7B P2 C1B C6B -16.9(4) . . . . ?
C13B P2 C1B C6B 90.9(3) . . . . ?
Cu2 P2 C1B C6B -143.5(3) . . . . ?
C7B P2 C1B C2B 164.5(3) . . . . ?
C13B P2 C1B C2B -87.7(3) . . . . ?
Cu2 P2 C1B C2B 37.8(3) . . . . ?
C6B C1B C2B C3B -0.6(7) . . . . ?
P2 C1B C2B C3B 178.1(4) . . . . ?
C1B C2B C3B C4B 1.0(8) . . . . ?
C2B C3B C4B C5B 0.1(8) . . . . ?
C3B C4B C5B C6B -1.4(7) . . . . ?
C1AB P1 C7A C8A -23.4(6) . . . . ?
C13A P1 C7A C8A 87.0(4) . . . . ?
C1AA P1 C7A C8A -21.1(6) . . . . ?
Cu1 P1 C7A C8A -141.3(3) . . . . ?
C1AB P1 C7A C12A 157.8(6) . . . . ?
C13A P1 C7A C12A -91.8(4) . . . . ?
C1AA P1 C7A C12A 160.1(6) . . . . ?
Cu1 P1 C7A C12A 39.9(4) . . . . ?
C2B C1B C6B C5B -0.7(6) . . . . ?
P2 C1B C6B C5B -179.4(3) . . . . ?
C4B C5B C6B C1B 1.8(7) . . . . ?
C12A C7A C8A C9A 0.4(7) . . . . ?
P1 C7A C8A C9A -178.4(4) . . . . ?
C13B P2 C7B C12B -22.7(4) . . . . ?
C1B P2 C7B C12B 85.4(3) . . . . ?
Cu2 P2 C7B C12B -148.0(3) . . . . ?
C13B P2 C7B C8B 156.5(3) . . . . ?
C1B P2 C7B C8B -95.4(3) . . . . ?
Cu2 P2 C7B C8B 31.2(3) . . . . ?
C7A C8A C9A C10A 0.7(8) . . . . ?
C12B C7B C8B C9B 1.6(6) . . . . ?
P2 C7B C8B C9B -177.7(3) . . . . ?
C8A C9A C10A C11A -0.4(8) . . . . ?
C7B C8B C9B C10B -0.5(6) . . . . ?
C9A C10A C11A C12A -0.8(8) . . . . ?
C8B C9B C10B C11B -1.2(7) . . . . ?
C8A C7A C12A C11A -1.6(7) . . . . ?
P1 C7A C12A C11A 177.3(4) . . . . ?
C10A C11A C12A C7A 1.8(8) . . . . ?
C9B C10B C11B C12B 1.8(7) . . . . ?
C1AB P1 C13A C14A 84.9(6) . . . . ?
C7A P1 C13A C14A -25.3(4) . . . . ?
C1AA P1 C13A C14A 82.7(6) . . . . ?
Cu1 P1 C13A C14A -155.6(4) . . . . ?
C1AB P1 C13A C18A -95.5(6) . . . . ?
C7A P1 C13A C18A 154.4(3) . . . . ?
C1AA P1 C13A C18A -97.7(6) . . . . ?
Cu1 P1 C13A C18A 24.1(4) . . . . ?
C10B C11B C12B C7B -0.7(7) . . . . ?
C8B C7B C12B C11B -0.9(6) . . . . ?
P2 C7B C12B C11B 178.3(3) . . . . ?
C18A C13A C14A C15A 1.9(8) . . . . ?
P1 C13A C14A C15A -178.4(4) . . . . ?
C7B P2 C13B C18B -95.1(3) . . . . ?
C1B P2 C13B C18B 156.3(3) . . . . ?
Cu2 P2 C13B C18B 30.6(4) . . . . ?
C7B P2 C13B C14B 82.2(4) . . . . ?
C1B P2 C13B C14B -26.4(4) . . . . ?
Cu2 P2 C13B C14B -152.1(3) . . . . ?
C13A C14A C15A C16A -2.2(9) . . . . ?
C18B C13B C14B C15B -0.8(7) . . . . ?
P2 C13B C14B C15B -178.1(4) . . . . ?
C14A C15A C16A C17A 0.9(9) . . . . ?
C13B C14B C15B C16B 0.0(8) . . . . ?
C15A C16A C17A C18A 0.6(9) . . . . ?
C14B C15B C16B C17B 0.6(8) . . . . ?
C16A C17A C18A C13A -0.8(8) . . . . ?
C14A C13A C18A C17A -0.4(7) . . . . ?
P1 C13A C18A C17A 179.9(4) . . . . ?
C14B C13B C18B C17B 0.9(7) . . . . ?
P2 C13B C18B C17B 178.3(4) . . . . ?
C15B C16B C17B C18B -0.5(8) . . . . ?
C13B C18B C17B C16B -0.2(8) . . . . ?
 
_refine_diff_density_max    0.825
_refine_diff_density_min   -0.712
_refine_diff_density_rms    0.086

# start Validation Reply Form
_vrf_PLAT910_shelxs_sq_2
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE:  Due to the particular orientation of the crystal in the
beam and the large unit-cell values some reflections were inaccessible 
for data collection.
;
# end Validation Reply Form




