# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bh1-49_hors_ced_s-perruchas
_database_code_depnum_ccdc_archive 'CCDC 1903858'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H60 Cu4 I4 P4'
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'

_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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   30.1722(3)
_cell_length_b                   30.1722(3)
_cell_length_c                   30.1722(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27467.6(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8761
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.5190
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25045
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.443
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0318
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_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     16.00  72.00   1.00   91.70    --   26.77  77.00-180.00   56
  2  ω    -46.00   2.00   1.00   91.70    --   26.77   0.00 120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083055000
_diffrn_orient_matrix_UB_12      -0.0213360000
_diffrn_orient_matrix_UB_13      -0.0053839000
_diffrn_orient_matrix_UB_21      -0.0210458000
_diffrn_orient_matrix_UB_22      -0.0060474000
_diffrn_orient_matrix_UB_23      -0.0085020000
_diffrn_orient_matrix_UB_31      0.0063684000
_diffrn_orient_matrix_UB_32      0.0078450000
_diffrn_orient_matrix_UB_33      -0.0212384000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4219
_reflns_number_total             4690
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.362
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.105
_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)+(0.0193P)²+38.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C60(H60), C34(H34), C32(H32), C26(H26), C57(H57), C56(H56),
 C33(H33), C22(H22), C21(H21), C23(H23), C35(H35), C59(H59), C30(H30), C27(H27),
  C29(H29), C28(H28), C58(H58), C24(H24), C36(H36)
;
_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
I3 I 0.21238(2) 0.75786(2) 0.67209(2) 0.04424(11) Uani 1 1 d . . . . .
I1 I 0.19604(2) 0.69604(2) 0.80396(2) 0.04848(18) Uani 1 3 d S T P . .
Cu4 Cu 0.28714(3) 0.78714(3) 0.71286(3) 0.0532(3) Uani 1 3 d S T P . .
Cu1 Cu 0.23829(3) 0.69445(3) 0.72578(3) 0.0571(2) Uani 1 1 d . . . . .
P1 P 0.24187(6) 0.62342(5) 0.70309(6) 0.0422(4) Uani 1 1 d . . . . .
P4 P 0.33052(5) 0.83052(5) 0.66948(5) 0.0412(6) Uani 1 3 d S T P . .
C20 C 0.2447(3) 0.5754(2) 0.7819(2) 0.0614(19) Uani 1 1 d . . . . .
H20 H 0.2144 0.5808 0.7831 0.074 Uiso 1 1 calc R . . . .
C25 C 0.1905(2) 0.5937(2) 0.6917(2) 0.0471(15) Uani 1 1 d . . . . .
C55 C 0.3256(2) 0.8197(2) 0.6102(2) 0.0431(15) Uani 1 1 d . . . . .
C31 C 0.2734(2) 0.6121(2) 0.6528(2) 0.0468(15) Uani 1 1 d . . . . .
C60 C 0.3327(2) 0.8513(2) 0.5777(2) 0.0557(17) Uani 1 1 d . . . . .
H60 H 0.3414 0.8797 0.5859 0.067 Uiso 1 1 calc R . . . .
C19 C 0.2688(2) 0.5901(2) 0.7456(2) 0.0437(15) Uani 1 1 d . . . . .
C34 C 0.3167(3) 0.5961(4) 0.5733(3) 0.092(3) Uani 1 1 d . . . . .
H34 H 0.3308 0.5910 0.5464 0.110 Uiso 1 1 calc R . . . .
C32 C 0.2871(2) 0.6457(3) 0.6263(2) 0.0587(19) Uani 1 1 d . . . . .
H32 H 0.2818 0.6747 0.6351 0.070 Uiso 1 1 calc R . . . .
C26 C 0.1542(3) 0.6165(3) 0.6767(3) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.1547 0.6473 0.6759 0.077 Uiso 1 1 calc R . . . .
C57 C 0.3083(3) 0.7683(3) 0.5516(3) 0.080(3) Uani 1 1 d . . . . .
H57 H 0.3001 0.7399 0.5428 0.095 Uiso 1 1 calc R . . . .
C56 C 0.3138(3) 0.7776(3) 0.5971(2) 0.062(2) Uani 1 1 d . . . . .
H56 H 0.3095 0.7555 0.6181 0.075 Uiso 1 1 calc R . . . .
C33 C 0.3087(3) 0.6384(4) 0.5868(3) 0.090(3) Uani 1 1 d . . . . .
H33 H 0.3177 0.6622 0.5695 0.108 Uiso 1 1 calc R . . . .
C22 C 0.3099(4) 0.5452(3) 0.8144(3) 0.081(3) Uani 1 1 d . . . . .
H22 H 0.3239 0.5300 0.8373 0.098 Uiso 1 1 calc R . . . .
C21 C 0.2648(4) 0.5529(3) 0.8160(3) 0.076(3) Uani 1 1 d . . . . .
H21 H 0.2482 0.5430 0.8400 0.092 Uiso 1 1 calc R . . . .
C23 C 0.3335(3) 0.5602(3) 0.7792(3) 0.089(3) Uani 1 1 d . . . . .
H23 H 0.3638 0.5548 0.7780 0.107 Uiso 1 1 calc R . . . .
C35 C 0.3042(4) 0.5616(4) 0.5990(4) 0.122(5) Uani 1 1 d . . . . .
H35 H 0.3103 0.5327 0.5902 0.147 Uiso 1 1 calc R . . . .
C59 C 0.3272(3) 0.8415(3) 0.5335(2) 0.066(2) Uani 1 1 d . . . . .
H59 H 0.3319 0.8634 0.5123 0.079 Uiso 1 1 calc R . . . .
C30 C 0.1874(3) 0.5476(3) 0.6948(3) 0.074(2) Uani 1 1 d . . . . .
H30 H 0.2109 0.5313 0.7061 0.088 Uiso 1 1 calc R . . . .
C27 C 0.1165(3) 0.5939(4) 0.6626(3) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.0925 0.6095 0.6513 0.096 Uiso 1 1 calc R . . . .
C29 C 0.1493(4) 0.5264(3) 0.6811(4) 0.093(3) Uani 1 1 d . . . . .
H29 H 0.1476 0.4957 0.6829 0.111 Uiso 1 1 calc R . . . .
C28 C 0.1148(3) 0.5493(4) 0.6654(3) 0.088(3) Uani 1 1 d . . . . .
H28 H 0.0894 0.5344 0.6563 0.106 Uiso 1 1 calc R . . . .
C58 C 0.3149(3) 0.8003(3) 0.5207(3) 0.077(2) Uani 1 1 d . . . . .
H58 H 0.3109 0.7940 0.4908 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3135(3) 0.5831(3) 0.7454(3) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.3306 0.5939 0.7222 0.082 Uiso 1 1 calc R . . . .
C36 C 0.2822(4) 0.5695(3) 0.6385(3) 0.112(4) Uani 1 1 d . . . . .
H36 H 0.2732 0.5456 0.6557 0.134 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
I3 Cu4 2.7170(7) . ?
I3 Cu1 2.6259(10) . ?
I3 Cu1 2.8016(11) 11_466 ?
I1 Cu1 2.6820(11) 11_466 ?
I1 Cu1 2.6819(11) . ?
I1 Cu1 2.6820(11) 8_656 ?
Cu4 I3 2.7171(7) 11_466 ?
Cu4 I3 2.7171(7) 8_656 ?
Cu4 P4 2.267(3) . ?
Cu1 I3 2.8016(11) 8_656 ?
Cu1 Cu1 2.9528(15) 8_656 ?
Cu1 Cu1 2.9528(15) 11_466 ?
Cu1 P1 2.2523(17) . ?
P1 C25 1.824(7) . ?
P1 C31 1.822(6) . ?
P1 C19 1.821(7) . ?
P4 C55 1.824(6) . ?
P4 C55 1.824(7) 8_656 ?
P4 C55 1.824(6) 11_466 ?
C20 H20 0.9300 . ?
C20 C19 1.387(10) . ?
C20 C21 1.373(11) . ?
C25 C26 1.370(10) . ?
C25 C30 1.396(10) . ?
C55 C60 1.385(9) . ?
C55 C56 1.375(10) . ?
C31 C32 1.355(9) . ?
C31 C36 1.384(11) . ?
C60 H60 0.9300 . ?
C60 C59 1.375(10) . ?
C19 C24 1.367(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.360(14) . ?
C34 C35 1.354(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(12) . ?
C57 H57 0.9300 . ?
C57 C56 1.411(11) . ?
C57 C58 1.358(12) . ?
C56 H56 0.9300 . ?
C33 H33 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.382(13) . ?
C22 C23 1.355(13) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.372(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(12) . ?
C59 H59 0.9300 . ?
C59 C58 1.353(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.378(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.347(13) . ?
C29 H29 0.9300 . ?
C29 C28 1.336(14) . ?
C28 H28 0.9300 . ?
C58 H58 0.9300 . ?
C24 H24 0.9300 . ?
C36 H36 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
Cu4 I3 Cu1 70.49(3) . 11_466 ?
Cu1 I3 Cu4 73.17(3) . . ?
Cu1 I3 Cu1 65.83(4) . 11_466 ?
Cu1 I1 Cu1 66.80(3) 8_656 11_466 ?
Cu1 I1 Cu1 66.80(3) . 8_656 ?
Cu1 I1 Cu1 66.80(3) . 11_466 ?
I3 Cu4 I3 104.67(3) . 8_656 ?
I3 Cu4 I3 104.66(3) 11_466 8_656 ?
I3 Cu4 I3 104.66(3) . 11_466 ?
P4 Cu4 I3 113.93(3) . 8_656 ?
P4 Cu4 I3 113.93(3) . . ?
P4 Cu4 I3 113.93(3) . 11_466 ?
I3 Cu1 I3 104.80(3) . 8_656 ?
I3 Cu1 I1 112.84(3) . . ?
I3 Cu1 Cu1 54.22(3) 8_656 8_656 ?
I3 Cu1 Cu1 106.61(3) . 8_656 ?
I3 Cu1 Cu1 59.95(3) . 11_466 ?
I3 Cu1 Cu1 102.14(3) 8_656 11_466 ?
I1 Cu1 I3 107.48(3) . 8_656 ?
I1 Cu1 Cu1 56.601(17) . 8_656 ?
I1 Cu1 Cu1 56.600(17) . 11_466 ?
Cu1 Cu1 Cu1 60.0 8_656 11_466 ?
P1 Cu1 I3 121.33(6) . . ?
P1 Cu1 I3 101.01(6) . 8_656 ?
P1 Cu1 I1 107.89(5) . . ?
P1 Cu1 Cu1 155.33(6) . 11_466 ?
P1 Cu1 Cu1 131.02(7) . 8_656 ?
C25 P1 Cu1 119.0(2) . . ?
C31 P1 Cu1 117.1(2) . . ?
C31 P1 C25 101.2(3) . . ?
C19 P1 Cu1 109.4(2) . . ?
C19 P1 C25 103.9(3) . . ?
C19 P1 C31 104.5(3) . . ?
C55 P4 Cu4 114.6(2) 11_466 . ?
C55 P4 Cu4 114.6(2) 8_656 . ?
C55 P4 Cu4 114.6(2) . . ?
C55 P4 C55 103.9(2) 8_656 11_466 ?
C55 P4 C55 103.9(2) 11_466 . ?
C55 P4 C55 103.9(2) 8_656 . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.3(8) . . ?
C26 C25 P1 119.6(5) . . ?
C26 C25 C30 118.0(7) . . ?
C30 C25 P1 122.3(6) . . ?
C60 C55 P4 123.9(5) . . ?
C56 C55 P4 117.9(5) . . ?
C56 C55 C60 118.1(6) . . ?
C32 C31 P1 120.7(5) . . ?
C32 C31 C36 116.8(7) . . ?
C36 C31 P1 122.3(6) . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.4(7) . . ?
C59 C60 H60 119.3 . . ?
C20 C19 P1 120.0(5) . . ?
C24 C19 P1 121.6(6) . . ?
C24 C19 C20 118.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(8) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.4(8) . . ?
C33 C32 H32 118.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.6(8) . . ?
C55 C56 C57 119.6(7) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C34 C33 C32 119.7(9) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.2(8) . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(9) . . ?
C24 C23 H23 119.3 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(10) . . ?
C36 C35 H35 120.2 . . ?
C60 C59 H59 119.8 . . ?
C58 C59 C60 120.4(7) . . ?
C58 C59 H59 119.8 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(8) . . ?
C29 C30 H30 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27 119.9 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.1(9) . . ?
C28 C29 H29 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(9) . . ?
C29 C28 H28 119.8 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(7) . . ?
C59 C58 H58 120.1 . . ?
C19 C24 C23 120.6(8) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(9) . . ?
C35 C36 H36 119.3 . . ?

_olex2_date_sample_data_collection 2018-12-06
_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 1.025
_oxdiff_exptl_absorpt_empirical_full_min 0.965
####################################################################### 
# 
# 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_bh1-49_2p2gpa_600
_database_code_depnum_ccdc_archive 'CCDC 1903864'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu4 I4 P4 C76 H60'
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'
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'
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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   28.590(9)
_cell_length_b                   28.590(9)
_cell_length_c                   28.661(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23427(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.3540
_cell_measurement_theta_min      1.7650
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.453
_diffrn_reflns_Laue_measured_fraction_max 0.453
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3884
_diffrn_reflns_point_group_measured_fraction_full 0.325
_diffrn_reflns_point_group_measured_fraction_max 0.325
_diffrn_reflns_theta_full        23.213
_diffrn_reflns_theta_max         23.213
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'RAXIS4++ image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.453
_diffrn_measured_fraction_theta_max 0.453
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -27.00  20.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118868000
_diffrn_orient_matrix_UB_12      0.0089048000
_diffrn_orient_matrix_UB_13      0.0203056000
_diffrn_orient_matrix_UB_21      -0.0071794000
_diffrn_orient_matrix_UB_22      -0.0227043000
_diffrn_orient_matrix_UB_23      0.0057533000
_diffrn_orient_matrix_UB_31      0.0205895000
_diffrn_orient_matrix_UB_32      -0.0033069000
_diffrn_orient_matrix_UB_33      0.0132689000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.339
_reflns_Friedel_fraction_full    0.177
_reflns_Friedel_fraction_max     0.177
_reflns_number_gt                2107
_reflns_number_total             2722
_reflns_odcompleteness_completeness 34.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(9)
_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     253
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C72(H72), C71(H71), C70(H70),
 C69(H69), C68(H68), C60(H60), C59(H59), C58(H58), C57(H57), C56(H56), C41(H41),
  C40(H40), C39(H39), C38(H38), C42(H42), C54(H54), C53(H53), C52(H52),
 C51(H51), C50(H50), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26), C36(H36),
 C35(H35), C34(H34), C33(H33), C32(H32), C48(H48), C47(H47), C46(H46), C45(H45),
  C44(H44), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C67(C72,C71,C70,C69,C68), C55(C60,C59,C58,C57,C56),
 C41(C40,C39,C38,C37,C42), C49(C54,C53,C52,C51,C50), C7(C8,C9,C10,C11,C12),
 C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24), C25(C30,C29,C28,C27,C26),
 C36(C35,C34,C33,C32,C31), C43(C48,C47,C46,C45,C44), C0AA(C62,C63,C64,C65,C66)
;
_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
I2 I -1.51003(9) -0.78984(9) -0.70898(17) 0.0306(15) Uani 1 1 d . . . . .
I3 I -1.45964(9) -0.66600(9) -0.63553(17) 0.0313(15) Uani 1 1 d . . . . .
I4 I -1.58414(9) -0.74027(9) -0.58403(16) 0.0298(14) Uani 1 1 d . . . . .
Cu4 Cu -1.53651(17) -0.71343(18) -0.6613(3) 0.032(3) Uani 1 1 d . . . . .
Cu2 Cu -1.52545(18) -0.80156(16) -0.6126(3) 0.037(3) Uani 1 1 d . . . . .
Cu3 Cu -1.48886(19) -0.72460(18) -0.5737(3) 0.035(3) Uani 1 1 d . . . . .
Cu1 Cu -1.44824(17) -0.7616(2) -0.6511(3) 0.035(3) Uani 1 1 d . . . . .
P1 P -1.5480(4) -0.8763(3) -0.6182(6) 0.033(6) Uani 1 1 d . . . . .
P2 P -1.4936(4) -0.7014(4) -0.4977(7) 0.032(6) Uani 1 1 d . . . . .
P4 P -1.5818(4) -0.6688(4) -0.7064(6) 0.024(5) Uani 1 1 d . . . . .
P3 P -1.3743(4) -0.7565(4) -0.6735(6) 0.024(5) Uani 1 1 d . . . . .
C1 C -1.3417(7) -0.8099(7) -0.6837(12) 0.001(9) Uiso 1 1 d . . . . .
C2 C -1.2933(7) -0.8090(7) -0.6796(12) 0.022(11) Uiso 1 1 d G . . . .
H2 H -1.2785 -0.7832 -0.6663 0.026 Uiso 1 1 calc R . . . .
C3 C -1.2668(5) -0.8466(9) -0.6952(14) 0.029(12) Uiso 1 1 d G . . . .
H3 H -1.2344 -0.8461 -0.6925 0.035 Uiso 1 1 calc R . . . .
C4 C -1.2888(8) -0.8852(8) -0.7151(14) 0.048(15) Uiso 1 1 d G . . . .
H4 H -1.2712 -0.9104 -0.7255 0.058 Uiso 1 1 calc R . . . .
C5 C -1.3373(8) -0.8860(7) -0.7192(13) 0.018(11) Uiso 1 1 d G . . . .
H5 H -1.3520 -0.9118 -0.7325 0.022 Uiso 1 1 calc R . . . .
C6 C -1.3637(5) -0.8484(8) -0.7035(13) 0.008(9) Uiso 1 1 d G . . . .
H6 H -1.3961 -0.8490 -0.7063 0.009 Uiso 1 1 calc R . . . .
I1 I -1.44402(10) -0.80572(10) -0.56949(17) 0.0361(16) Uani 1 1 d . . . . .
C67 C -1.5682(9) -0.6706(10) -0.7709(11) 0.010(10) Uiso 1 1 d . . . . .
C72 C -1.5237(8) -0.6864(9) -0.7823(12) 0.035(14) Uiso 1 1 d G . . . .
H72 H -1.5013 -0.6901 -0.7591 0.043 Uiso 1 1 calc R . . . .
C71 C -1.5127(7) -0.6967(10) -0.8284(13) 0.024(12) Uiso 1 1 d G . . . .
H71 H -1.4829 -0.7073 -0.8361 0.029 Uiso 1 1 calc R . . . .
C70 C -1.5463(11) -0.6911(11) -0.8631(11) 0.037(14) Uiso 1 1 d G . . . .
H70 H -1.5389 -0.6980 -0.8940 0.045 Uiso 1 1 calc R . . . .
C69 C -1.5908(9) -0.6753(10) -0.8517(12) 0.046(16) Uiso 1 1 d G . . . .
H69 H -1.6132 -0.6716 -0.8749 0.056 Uiso 1 1 calc R . . . .
C68 C -1.6018(7) -0.6650(9) -0.8055(13) 0.020(11) Uiso 1 1 d G . . . .
H68 H -1.6315 -0.6545 -0.7979 0.024 Uiso 1 1 calc R . . . .
C55 C -1.5768(9) -0.6063(6) -0.6935(11) 0.020(11) Uiso 1 1 d . . . . .
C60 C -1.5835(9) -0.5734(8) -0.7286(10) 0.037(14) Uiso 1 1 d G . . . .
H60 H -1.5931 -0.5829 -0.7581 0.045 Uiso 1 1 calc R . . . .
C59 C -1.5757(8) -0.5262(8) -0.7196(10) 0.006(9) Uiso 1 1 d G . . . .
H59 H -1.5802 -0.5042 -0.7431 0.007 Uiso 1 1 calc R . . . .
C58 C -1.5613(9) -0.5120(6) -0.6755(11) 0.022(11) Uiso 1 1 d G . . . .
H58 H -1.5562 -0.4804 -0.6695 0.026 Uiso 1 1 calc R . . . .
C57 C -1.5547(9) -0.5449(8) -0.6404(10) 0.019(11) Uiso 1 1 d G . . . .
H57 H -1.5450 -0.5353 -0.6110 0.023 Uiso 1 1 calc R . . . .
C56 C -1.5624(8) -0.5920(7) -0.6494(10) 0.010(10) Uiso 1 1 d G . . . .
H56 H -1.5579 -0.6140 -0.6260 0.012 Uiso 1 1 calc R . . . .
C41 C -1.5918(10) -0.9136(9) -0.4889(10) 0.034(14) Uiso 1 1 d . . . . .
H41 H -1.6041 -0.8988 -0.4627 0.041 Uiso 1 1 calc R . . . .
C40 C -1.5870(10) -0.9619(9) -0.4896(10) 0.032(13) Uiso 1 1 d G . . . .
H40 H -1.5961 -0.9796 -0.4639 0.039 Uiso 1 1 calc R . . . .
C39 C -1.5686(10) -0.9839(6) -0.5287(11) 0.030(13) Uiso 1 1 d G . . . .
H39 H -1.5654 -1.0163 -0.5292 0.036 Uiso 1 1 calc R . . . .
C38 C -1.5550(9) -0.9576(8) -0.5672(9) 0.014(10) Uiso 1 1 d G . . . .
H38 H -1.5427 -0.9723 -0.5934 0.016 Uiso 1 1 calc R . . . .
C37 C -1.5598(9) -0.9092(7) -0.5664(10) 0.009(10) Uiso 1 1 d G . . . .
C42 C -1.5782(9) -0.8872(6) -0.5273(11) 0.019(11) Uiso 1 1 d G . . . .
H42 H -1.5814 -0.8548 -0.5268 0.023 Uiso 1 1 calc R . . . .
C49 C -1.5010(7) -0.9075(9) -0.6471(13) 0.022(12) Uiso 1 1 d . . . . .
C54 C -1.4634(9) -0.9248(9) -0.6217(11) 0.025(12) Uiso 1 1 d G . . . .
H54 H -1.4625 -0.9211 -0.5895 0.030 Uiso 1 1 calc R . . . .
C53 C -1.4271(7) -0.9477(8) -0.6445(13) 0.006(9) Uiso 1 1 d G . . . .
H53 H -1.4019 -0.9594 -0.6275 0.008 Uiso 1 1 calc R . . . .
C52 C -1.4284(8) -0.9533(9) -0.6927(13) 0.023(12) Uiso 1 1 d G . . . .
H52 H -1.4041 -0.9686 -0.7079 0.028 Uiso 1 1 calc R . . . .
C51 C -1.4660(10) -0.9359(10) -0.7181(11) 0.051(16) Uiso 1 1 d G . . . .
H51 H -1.4669 -0.9396 -0.7503 0.061 Uiso 1 1 calc R . . . .
C50 C -1.5023(8) -0.9130(9) -0.6953(13) 0.026(12) Uiso 1 1 d G . . . .
H50 H -1.5275 -0.9014 -0.7123 0.031 Uiso 1 1 calc R . . . .
C7 C -1.3581(11) -0.7218(12) -0.7272(12) 0.043(15) Uiso 1 1 d . . . . .
C8 C -1.3120(9) -0.7138(12) -0.7404(15) 0.067(19) Uiso 1 1 d G . . . .
H8 H -1.2878 -0.7217 -0.7203 0.080 Uiso 1 1 calc R . . . .
C9 C -1.3022(8) -0.6940(12) -0.7835(16) 0.065(18) Uiso 1 1 d G . . . .
H9 H -1.2713 -0.6886 -0.7923 0.078 Uiso 1 1 calc R . . . .
C10 C -1.3385(12) -0.6821(13) -0.8136(12) 0.08(2) Uiso 1 1 d G . . . .
H10 H -1.3319 -0.6689 -0.8425 0.096 Uiso 1 1 calc R . . . .
C11 C -1.3846(10) -0.6901(10) -0.8005(13) 0.031(12) Uiso 1 1 d G . . . .
H11 H -1.4089 -0.6822 -0.8206 0.037 Uiso 1 1 calc R . . . .
C12 C -1.3944(8) -0.7100(9) -0.7573(13) 0.017(11) Uiso 1 1 d G . . . .
H12 H -1.4253 -0.7153 -0.7485 0.021 Uiso 1 1 calc R . . . .
C13 C -1.3424(9) -0.7296(8) -0.6269(10) 0.018(11) Uiso 1 1 d . . . . .
C14 C -1.3368(10) -0.6813(8) -0.6282(10) 0.043(15) Uiso 1 1 d G . . . .
H14 H -1.3482 -0.6643 -0.6534 0.052 Uiso 1 1 calc R . . . .
C15 C -1.3142(9) -0.6585(6) -0.5918(12) 0.033(13) Uiso 1 1 d G . . . .
H15 H -1.3105 -0.6262 -0.5926 0.040 Uiso 1 1 calc R . . . .
C16 C -1.2972(9) -0.6840(8) -0.5541(10) 0.019(11) Uiso 1 1 d G . . . .
H16 H -1.2821 -0.6687 -0.5298 0.023 Uiso 1 1 calc R . . . .
C17 C -1.3027(9) -0.7322(8) -0.5529(10) 0.035(13) Uiso 1 1 d G . . . .
H17 H -1.2913 -0.7493 -0.5277 0.042 Uiso 1 1 calc R . . . .
C18 C -1.3253(8) -0.7551(6) -0.5893(11) 0.021(11) Uiso 1 1 d G . . . .
H18 H -1.3290 -0.7874 -0.5884 0.025 Uiso 1 1 calc R . . . .
C19 C -1.4410(8) -0.6898(8) -0.4652(13) 0.003(9) Uiso 1 1 d . . . . .
C20 C -1.4410(8) -0.6948(9) -0.4170(14) 0.012(10) Uiso 1 1 d G . . . .
H20 H -1.4669 -0.7074 -0.4020 0.015 Uiso 1 1 calc R . . . .
C21 C -1.4021(11) -0.6810(11) -0.3912(12) 0.050(16) Uiso 1 1 d G . . . .
H21 H -1.4021 -0.6844 -0.3590 0.060 Uiso 1 1 calc R . . . .
C22 C -1.3634(8) -0.6622(10) -0.4137(14) 0.027(12) Uiso 1 1 d G . . . .
H22 H -1.3374 -0.6530 -0.3965 0.032 Uiso 1 1 calc R . . . .
C23 C -1.3634(8) -0.6572(10) -0.4620(14) 0.029(12) Uiso 1 1 d G . . . .
H23 H -1.3375 -0.6447 -0.4770 0.035 Uiso 1 1 calc R . . . .
C24 C -1.4023(10) -0.6710(10) -0.4877(12) 0.058(18) Uiso 1 1 d G . . . .
H24 H -1.4023 -0.6677 -0.5200 0.069 Uiso 1 1 calc R . . . .
C25 C -1.5266(9) -0.6492(8) -0.4846(14) 0.016(11) Uiso 1 1 d . . . . .
C30 C -1.5358(10) -0.6380(10) -0.4384(12) 0.045(15) Uiso 1 1 d G . . . .
H30 H -1.5280 -0.6590 -0.4148 0.054 Uiso 1 1 calc R . . . .
C29 C -1.5567(11) -0.5956(11) -0.4273(11) 0.045(15) Uiso 1 1 d G . . . .
H29 H -1.5629 -0.5881 -0.3964 0.054 Uiso 1 1 calc R . . . .
C28 C -1.5684(10) -0.5643(8) -0.4626(14) 0.038(14) Uiso 1 1 d G . . . .
H28 H -1.5824 -0.5359 -0.4552 0.045 Uiso 1 1 calc R . . . .
C27 C -1.5592(11) -0.5755(10) -0.5089(13) 0.07(2) Uiso 1 1 d G . . . .
H27 H -1.5670 -0.5545 -0.5325 0.084 Uiso 1 1 calc R . . . .
C26 C -1.5382(10) -0.6179(11) -0.5199(11) 0.032(13) Uiso 1 1 d G . . . .
H26 H -1.5321 -0.6254 -0.5509 0.038 Uiso 1 1 calc R . . . .
C36 C -1.4947(6) -0.7865(10) -0.4500(16) 0.030(13) Uiso 1 1 d . . . . .
H36 H -1.4624 -0.7872 -0.4537 0.037 Uiso 1 1 calc R . . . .
C35 C -1.5177(8) -0.8242(9) -0.4298(15) 0.044(14) Uiso 1 1 d G . . . .
H35 H -1.5008 -0.8501 -0.4198 0.052 Uiso 1 1 calc R . . . .
C34 C -1.5660(9) -0.8231(8) -0.4243(15) 0.031(13) Uiso 1 1 d G . . . .
H34 H -1.5814 -0.8483 -0.4107 0.037 Uiso 1 1 calc R . . . .
C33 C -1.5913(6) -0.7843(9) -0.4392(16) 0.037(14) Uiso 1 1 d G . . . .
H33 H -1.6236 -0.7836 -0.4355 0.044 Uiso 1 1 calc R . . . .
C32 C -1.5683(7) -0.7466(8) -0.4594(15) 0.008(10) Uiso 1 1 d G . . . .
H32 H -1.5852 -0.7207 -0.4694 0.009 Uiso 1 1 calc R . . . .
C31 C -1.5200(8) -0.7477(9) -0.4649(14) 0.035(13) Uiso 1 1 d G . . . .
C43 C -1.5993(8) -0.8902(9) -0.6534(15) 0.022(12) Uiso 1 1 d . . . . .
C48 C -1.6123(9) -0.9365(7) -0.6609(15) 0.024(12) Uiso 1 1 d G . . . .
H48 H -1.5921 -0.9606 -0.6525 0.029 Uiso 1 1 calc R . . . .
C47 C -1.6554(10) -0.9467(8) -0.6809(17) 0.036(14) Uiso 1 1 d G . . . .
H47 H -1.6640 -0.9777 -0.6858 0.043 Uiso 1 1 calc R . . . .
C46 C -1.6855(10) -0.9107(11) -0.6934(19) 0.060(18) Uiso 1 1 d G . . . .
H46 H -1.7144 -0.9176 -0.7068 0.072 Uiso 1 1 calc R . . . .
C45 C -1.6726(11) -0.8645(10) -0.6859(19) 0.08(2) Uiso 1 1 d G . . . .
H45 H -1.6927 -0.8404 -0.6943 0.092 Uiso 1 1 calc R . . . .
C44 C -1.6295(11) -0.8542(7) -0.6660(17) 0.038(14) Uiso 1 1 d G . . . .
H44 H -1.6208 -0.8233 -0.6610 0.045 Uiso 1 1 calc R . . . .
C0AA C -1.6445(6) -0.6810(8) -0.7044(15) 0.006(9) Uiso 1 1 d . . . . .
C62 C -1.6782(8) -0.6465(7) -0.7105(15) 0.037(14) Uiso 1 1 d G . . . .
H62 H -1.6696 -0.6169 -0.7206 0.044 Uiso 1 1 calc R . . . .
C63 C -1.7250(7) -0.6564(7) -0.7015(15) 0.018(11) Uiso 1 1 d G . . . .
H63 H -1.7476 -0.6334 -0.7055 0.022 Uiso 1 1 calc R . . . .
C64 C -1.7379(6) -0.7008(8) -0.6864(14) 0.018(10) Uiso 1 1 d G . . . .
H64 H -1.7692 -0.7074 -0.6803 0.022 Uiso 1 1 calc R . . . .
C65 C -1.7042(8) -0.7352(7) -0.6803(15) 0.024(12) Uiso 1 1 d G . . . .
H65 H -1.7128 -0.7649 -0.6702 0.029 Uiso 1 1 calc R . . . .
C66 C -1.6574(7) -0.7253(8) -0.6893(16) 0.054(17) Uiso 1 1 d G . . . .
H66 H -1.6349 -0.7484 -0.6853 0.065 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
I2 Cu4 2.686(7) . ?
I2 Cu2 2.817(10) . ?
I2 Cu1 2.553(8) . ?
I3 Cu4 2.686(6) . ?
I3 Cu3 2.577(9) . ?
I3 Cu1 2.790(7) . ?
I4 Cu4 2.710(8) . ?
I4 Cu2 2.560(6) . ?
I4 Cu3 2.776(6) . ?
Cu4 Cu2 2.897(8) . ?
Cu4 Cu3 2.873(11) . ?
Cu4 Cu1 2.890(8) . ?
Cu4 P4 2.230(14) . ?
Cu2 Cu3 2.679(8) . ?
Cu2 Cu1 2.719(8) . ?
Cu2 P1 2.239(11) . ?
Cu2 I1 2.638(7) . ?
Cu3 Cu1 2.719(11) . ?
Cu3 P2 2.28(2) . ?
Cu3 I1 2.653(6) . ?
Cu1 P3 2.213(12) . ?
Cu1 I1 2.660(10) . ?
P1 C37 1.79(3) . ?
P1 C49 1.81(2) . ?
P1 C43 1.83(3) . ?
P2 C19 1.80(3) . ?
P2 C25 1.80(2) . ?
P2 C31 1.79(2) . ?
P4 C67 1.89(3) . ?
P4 C55 1.83(2) . ?
P4 C0AA 1.83(2) . ?
P3 C1 1.812(19) . ?
P3 C7 1.89(3) . ?
P3 C13 1.79(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 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 . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C41 C42 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 C42 1.3900 . ?
C42 H42 0.9300 . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C0AA C62 1.3900 . ?
C0AA C66 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 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
Cu4 I2 Cu2 63.5(2) . . ?
Cu1 I2 Cu4 66.9(2) . . ?
Cu1 I2 Cu2 60.6(2) . . ?
Cu4 I3 Cu1 63.69(16) . . ?
Cu3 I3 Cu4 66.1(2) . . ?
Cu3 I3 Cu1 60.7(2) . . ?
Cu4 I4 Cu3 63.1(2) . . ?
Cu2 I4 Cu4 66.6(2) . . ?
Cu2 I4 Cu3 60.10(18) . . ?
I2 Cu4 I4 109.1(2) . . ?
I2 Cu4 Cu2 60.5(2) . . ?
I2 Cu4 Cu3 102.7(2) . . ?
I2 Cu4 Cu1 54.35(18) . . ?
I3 Cu4 I2 108.6(2) . . ?
I3 Cu4 I4 109.3(3) . . ?
I3 Cu4 Cu2 102.6(3) . . ?
I3 Cu4 Cu3 55.1(2) . . ?
I3 Cu4 Cu1 59.91(16) . . ?
I4 Cu4 Cu2 54.22(19) . . ?
I4 Cu4 Cu3 59.6(2) . . ?
I4 Cu4 Cu1 102.8(3) . . ?
Cu3 Cu4 Cu2 55.3(2) . . ?
Cu3 Cu4 Cu1 56.3(2) . . ?
Cu1 Cu4 Cu2 56.0(2) . . ?
P4 Cu4 I2 109.5(5) . . ?
P4 Cu4 I3 110.2(3) . . ?
P4 Cu4 I4 110.1(4) . . ?
P4 Cu4 Cu2 147.1(4) . . ?
P4 Cu4 Cu3 147.7(5) . . ?
P4 Cu4 Cu1 146.9(5) . . ?
I2 Cu2 Cu4 56.1(2) . . ?
I4 Cu2 I2 109.6(3) . . ?
I4 Cu2 Cu4 59.15(18) . . ?
I4 Cu2 Cu3 63.95(19) . . ?
I4 Cu2 Cu1 112.0(2) . . ?
I4 Cu2 I1 117.3(3) . . ?
Cu3 Cu2 I2 104.4(3) . . ?
Cu3 Cu2 Cu4 61.9(2) . . ?
Cu3 Cu2 Cu1 60.5(2) . . ?
Cu1 Cu2 I2 54.9(2) . . ?
Cu1 Cu2 Cu4 61.8(2) . . ?
P1 Cu2 I2 95.1(5) . . ?
P1 Cu2 I4 119.2(4) . . ?
P1 Cu2 Cu4 139.9(6) . . ?
P1 Cu2 Cu3 157.9(6) . . ?
P1 Cu2 Cu1 127.3(5) . . ?
P1 Cu2 I1 104.1(4) . . ?
I1 Cu2 I2 109.1(2) . . ?
I1 Cu2 Cu4 111.2(2) . . ?
I1 Cu2 Cu3 59.84(19) . . ?
I1 Cu2 Cu1 59.5(2) . . ?
I3 Cu3 I4 110.5(3) . . ?
I3 Cu3 Cu4 58.8(2) . . ?
I3 Cu3 Cu2 112.0(4) . . ?
I3 Cu3 Cu1 63.5(3) . . ?
I3 Cu3 I1 116.3(3) . . ?
I4 Cu3 Cu4 57.3(2) . . ?
Cu2 Cu3 I4 55.95(17) . . ?
Cu2 Cu3 Cu4 62.8(2) . . ?
Cu2 Cu3 Cu1 60.5(2) . . ?
Cu1 Cu3 I4 105.6(3) . . ?
Cu1 Cu3 Cu4 62.2(3) . . ?
P2 Cu3 I3 119.1(4) . . ?
P2 Cu3 I4 95.2(4) . . ?
P2 Cu3 Cu4 140.7(4) . . ?
P2 Cu3 Cu2 127.8(4) . . ?
P2 Cu3 Cu1 156.6(4) . . ?
P2 Cu3 I1 103.9(4) . . ?
I1 Cu3 I4 109.75(19) . . ?
I1 Cu3 Cu4 111.5(3) . . ?
I1 Cu3 Cu2 59.32(18) . . ?
I1 Cu3 Cu1 59.4(2) . . ?
I2 Cu1 I3 109.4(2) . . ?
I2 Cu1 Cu4 58.8(2) . . ?
I2 Cu1 Cu2 64.5(2) . . ?
I2 Cu1 Cu3 110.9(2) . . ?
I2 Cu1 I1 116.9(2) . . ?
I3 Cu1 Cu4 56.40(16) . . ?
Cu2 Cu1 I3 104.6(2) . . ?
Cu2 Cu1 Cu4 62.1(2) . . ?
Cu3 Cu1 I3 55.8(2) . . ?
Cu3 Cu1 Cu4 61.5(3) . . ?
Cu3 Cu1 Cu2 59.0(2) . . ?
P3 Cu1 I2 119.6(6) . . ?
P3 Cu1 I3 95.3(3) . . ?
P3 Cu1 Cu4 140.6(5) . . ?
P3 Cu1 Cu2 157.0(4) . . ?
P3 Cu1 Cu3 128.2(5) . . ?
P3 Cu1 I1 104.1(5) . . ?
I1 Cu1 I3 109.2(3) . . ?
I1 Cu1 Cu4 110.7(3) . . ?
I1 Cu1 Cu2 58.7(2) . . ?
I1 Cu1 Cu3 59.1(2) . . ?
C37 P1 Cu2 119.8(12) . . ?
C37 P1 C49 105.2(15) . . ?
C37 P1 C43 101.1(16) . . ?
C49 P1 Cu2 106.7(10) . . ?
C49 P1 C43 103.6(17) . . ?
C43 P1 Cu2 118.6(10) . . ?
C19 P2 Cu3 119.9(13) . . ?
C19 P2 C25 100.2(15) . . ?
C25 P2 Cu3 118.0(15) . . ?
C31 P2 Cu3 108.1(14) . . ?
C31 P2 C19 102.5(18) . . ?
C31 P2 C25 106.4(15) . . ?
C67 P4 Cu4 115.7(10) . . ?
C55 P4 Cu4 113.3(11) . . ?
C55 P4 C67 101.9(14) . . ?
C0AA P4 Cu4 116.3(12) . . ?
C0AA P4 C67 103.1(17) . . ?
C0AA P4 C55 104.8(13) . . ?
C1 P3 Cu1 118.8(9) . . ?
C1 P3 C7 100.6(17) . . ?
C7 P3 Cu1 120.3(12) . . ?
C13 P3 Cu1 107.4(13) . . ?
C13 P3 C1 102.6(14) . . ?
C13 P3 C7 104.9(15) . . ?
C2 C1 P3 119.0(12) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P3 120.0(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
Cu2 I1 Cu3 60.84(19) . . ?
Cu2 I1 Cu1 61.8(2) . . ?
Cu3 I1 Cu1 61.6(2) . . ?
C72 C67 P4 115.3(17) . . ?
C72 C67 C68 120.0 . . ?
C68 C67 P4 123.7(17) . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C60 C55 P4 120.3(17) . . ?
C60 C55 C56 120.0 . . ?
C56 C55 P4 119.5(16) . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 P1 119.5(15) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 P1 120.2(15) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C54 C49 P1 121(2) . . ?
C54 C49 C50 120.0 . . ?
C50 C49 P1 119(2) . . ?
C49 C54 H54 120.0 . . ?
C49 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C8 C7 P3 123(2) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P3 117(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P3 117.7(16) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 P3 122.2(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P2 120(2) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 P2 120(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 P2 119(2) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 P2 120(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C31 P2 122.1(15) . . ?
C32 C31 P2 117.5(15) . . ?
C32 C31 C36 120.0 . . ?
C48 C43 P1 120.4(16) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 P1 118.7(16) . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C62 C0AA P4 122.9(13) . . ?
C62 C0AA C66 120.0 . . ?
C66 C0AA P4 116.4(14) . . ?
C0AA C62 H62 120.0 . . ?
C63 C62 C0AA 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C0AA C66 H66 120.0 . . ?
C65 C66 C0AA 120.0 . . ?
C65 C66 H66 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 2.750
_oxdiff_exptl_absorpt_empirical_full_min 0.696
# start Validation Reply Form
_vrf_PLAT029_bh1-49_2p2gpa_600   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.453 Why?  
RESPONSE: The xrd data were collected at 2.2GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
_vrf_PLAT201_bh1-49_2p2gpa_600   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         72 Report
RESPONSE: The diffracting power of the crystal drastically decreased under 
pressure so the data to parameters ratio were too low to refine anisotropic 
ADP for non H atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bh1-49_0p15gpa_600
_database_code_depnum_ccdc_archive 'CCDC 1903860'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H60 Cu4 I4 P4'
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'
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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   29.7722(18)
_cell_length_b                   29.7722(18)
_cell_length_c                   29.7722(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26390(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.9710
_cell_measurement_theta_min      1.6130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.626
_diffrn_reflns_Laue_measured_fraction_max 0.622
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4562
_diffrn_reflns_point_group_measured_fraction_full 0.508
_diffrn_reflns_point_group_measured_fraction_max 0.504
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.033
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      300
_diffrn_detector                 'RAXIS4++ image plate detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.626
_diffrn_measured_fraction_theta_max 0.622
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -27.00  20.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084683000
_diffrn_orient_matrix_UB_12      0.0192127000
_diffrn_orient_matrix_UB_13      -0.0112572000
_diffrn_orient_matrix_UB_21      -0.0220568000
_diffrn_orient_matrix_UB_22      0.0055043000
_diffrn_orient_matrix_UB_23      -0.0070245000
_diffrn_orient_matrix_UB_31      -0.0031096000
_diffrn_orient_matrix_UB_32      0.0128809000
_diffrn_orient_matrix_UB_33      0.0198291000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.528
_reflns_Friedel_fraction_full    0.374
_reflns_Friedel_fraction_max     0.371
_reflns_number_gt                1955
_reflns_number_total             2194
_reflns_odcompleteness_completeness 59.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.629
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.079
_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)+(0.0454P)²+29.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C36(H36), C24(H24), C22(H22), C56(H56), C23(H23), C33(H33),
 C60(H60), C21(H21), C29(H29), C28(H28), C35(H35), C20(H20), C57(H57), C30(H30),
  C34(H34), C27(H27), C32(H32), C59(H59), C58(H58)
;
_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
I3 I -0.49176(3) -0.53831(3) -0.42098(3) 0.0343(3) Uani 1 1 d . . . . .
I1 I -0.55461(3) -0.55461(3) -0.55461(3) 0.0388(5) Uani 1 3 d S T P . .
Cu4 Cu -0.46301(7) -0.46301(7) -0.46301(7) 0.0425(9) Uani 1 3 d S T P . .
Cu1 Cu -0.47560(7) -0.55481(7) -0.51200(8) 0.0463(6) Uani 1 1 d . . . . .
P1 P -0.45281(14) -0.62665(13) -0.50779(14) 0.0327(10) Uani 1 1 d . . . . .
P4 P -0.41922(13) -0.41922(13) -0.41922(13) 0.0334(16) Uani 1 3 d S T P . .
C19 C -0.4412(5) -0.6568(5) -0.5595(6) 0.035(4) Uani 1 1 d . . . . .
C26 C -0.3755(6) -0.6052(6) -0.4621(5) 0.048(5) Uani 1 1 d . . . . .
H26 H -0.3842 -0.5757 -0.4677 0.058 Uiso 1 1 calc R . . . .
C25 C -0.4025(5) -0.6387(5) -0.4758(5) 0.035(4) Uani 1 1 d . . . . .
C36 C -0.5322(6) -0.6754(5) -0.5048(6) 0.046(4) Uani 1 1 d . . . . .
H36 H -0.5331 -0.6715 -0.5358 0.055 Uiso 1 1 calc R . . . .
C24 C -0.4266(5) -0.6341(6) -0.5968(6) 0.046(4) Uani 1 1 d . . . . .
H24 H -0.4272 -0.6029 -0.5968 0.055 Uiso 1 1 calc R . . . .
C22 C -0.4136(6) -0.7017(9) -0.6354(6) 0.066(6) Uani 1 1 d . . . . .
H22 H -0.4033 -0.7167 -0.6608 0.079 Uiso 1 1 calc R . . . .
C56 C -0.3981(6) -0.4168(5) -0.3267(5) 0.042(4) Uani 1 1 d . . . . .
H56 H -0.3694 -0.4075 -0.3347 0.050 Uiso 1 1 calc R . . . .
C23 C -0.4110(6) -0.6565(8) -0.6345(7) 0.063(6) Uani 1 1 d . . . . .
H23 H -0.3990 -0.6407 -0.6587 0.076 Uiso 1 1 calc R . . . .
C33 C -0.5304(7) -0.6890(7) -0.4137(7) 0.065(6) Uani 1 1 d . . . . .
H33 H -0.5292 -0.6937 -0.3829 0.078 Uiso 1 1 calc R . . . .
C60 C -0.4730(6) -0.4359(6) -0.3456(5) 0.045(5) Uani 1 1 d . . . . .
H60 H -0.4957 -0.4389 -0.3668 0.055 Uiso 1 1 calc R . . . .
C31 C -0.4951(5) -0.6597(5) -0.4811(5) 0.029(4) Uani 1 1 d . . . . .
C21 C -0.4305(8) -0.7263(8) -0.6010(8) 0.083(7) Uani 1 1 d . . . . .
H21 H -0.4325 -0.7574 -0.6030 0.099 Uiso 1 1 calc R . . . .
C29 C -0.3487(8) -0.6886(8) -0.4461(8) 0.089(8) Uani 1 1 d . . . . .
H29 H -0.3398 -0.7179 -0.4401 0.107 Uiso 1 1 calc R . . . .
C28 C -0.3214(6) -0.6546(9) -0.4334(7) 0.069(7) Uani 1 1 d . . . . .
H28 H -0.2936 -0.6604 -0.4204 0.083 Uiso 1 1 calc R . . . .
C35 C -0.5681(6) -0.6967(6) -0.4834(7) 0.057(5) Uani 1 1 d . . . . .
H35 H -0.5932 -0.7058 -0.4996 0.068 Uiso 1 1 calc R . . . .
C20 C -0.4450(6) -0.7032(6) -0.5621(7) 0.060(5) Uani 1 1 d . . . . .
H20 H -0.4571 -0.7192 -0.5382 0.072 Uiso 1 1 calc R . . . .
C57 C -0.4086(6) -0.4229(6) -0.2812(5) 0.046(4) Uani 1 1 d . . . . .
H57 H -0.3869 -0.4179 -0.2594 0.055 Uiso 1 1 calc R . . . .
C55 C -0.4296(5) -0.4243(4) -0.3596(5) 0.034(4) Uani 1 1 d . . . . .
C30 C -0.3888(7) -0.6816(6) -0.4673(8) 0.087(8) Uani 1 1 d . . . . .
H30 H -0.4066 -0.7058 -0.4758 0.105 Uiso 1 1 calc R . . . .
C34 C -0.5652(6) -0.7039(6) -0.4378(7) 0.062(6) Uani 1 1 d . . . . .
H34 H -0.5881 -0.7195 -0.4234 0.074 Uiso 1 1 calc R . . . .
C27 C -0.3354(8) -0.6129(9) -0.4401(7) 0.073(6) Uani 1 1 d . . . . .
H27 H -0.3182 -0.5889 -0.4300 0.087 Uiso 1 1 calc R . . . .
C32 C -0.4967(6) -0.6667(6) -0.4353(6) 0.052(5) Uani 1 1 d . . . . .
H32 H -0.4732 -0.6554 -0.4181 0.062 Uiso 1 1 calc R . . . .
C59 C -0.4825(7) -0.4431(6) -0.3005(7) 0.064(6) Uani 1 1 d . . . . .
H59 H -0.5110 -0.4527 -0.2922 0.077 Uiso 1 1 calc R . . . .
C58 C -0.4515(7) -0.4365(6) -0.2689(7) 0.061(5) Uani 1 1 d . . . . .
H58 H -0.4586 -0.4410 -0.2388 0.073 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
I3 Cu4 2.7064(17) . ?
I3 Cu1 2.604(2) 9 ?
I3 Cu1 2.796(2) . ?
I1 Cu1 2.673(2) . ?
I1 Cu1 2.673(2) 9 ?
I1 Cu1 2.673(2) 5 ?
Cu4 I3 2.7063(17) 9 ?
Cu4 I3 2.7063(17) 5 ?
Cu4 P4 2.258(7) . ?
Cu1 I3 2.604(2) 5 ?
Cu1 Cu1 2.892(3) 5 ?
Cu1 Cu1 2.892(3) 9 ?
Cu1 P1 2.247(4) . ?
P1 C19 1.815(17) . ?
P1 C25 1.812(15) . ?
P1 C31 1.785(15) . ?
P4 C55 1.807(16) 9 ?
P4 C55 1.807(16) 5 ?
P4 C55 1.807(16) . ?
C19 C24 1.37(2) . ?
C19 C20 1.39(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.34(2) . ?
C26 C27 1.38(3) . ?
C25 C30 1.36(2) . ?
C36 H36 0.9300 . ?
C36 C31 1.39(2) . ?
C36 C35 1.40(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.35(3) . ?
C22 C21 1.36(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.40(2) . ?
C56 C55 1.37(2) . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.34(3) . ?
C33 C32 1.37(2) . ?
C60 H60 0.9300 . ?
C60 C55 1.40(2) . ?
C60 C59 1.39(2) . ?
C31 C32 1.38(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.41(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.35(3) . ?
C29 C30 1.37(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.32(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.38(3) . ?
C20 H20 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.39(2) . ?
C30 H30 0.9300 . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C32 H32 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.33(3) . ?
C58 H58 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
Cu4 I3 Cu1 69.08(7) . . ?
Cu1 I3 Cu4 71.94(8) 9 . ?
Cu1 I3 Cu1 64.64(9) 9 . ?
Cu1 I1 Cu1 65.50(8) 5 . ?
Cu1 I1 Cu1 65.50(8) 9 5 ?
Cu1 I1 Cu1 65.50(8) 9 . ?
I3 Cu4 I3 105.50(8) 5 . ?
I3 Cu4 I3 105.51(8) 9 . ?
I3 Cu4 I3 105.50(8) 9 5 ?
P4 Cu4 I3 113.19(7) . . ?
P4 Cu4 I3 113.19(7) . 5 ?
P4 Cu4 I3 113.19(7) . 9 ?
I3 Cu1 I3 105.80(8) 5 . ?
I3 Cu1 I1 113.90(8) 5 . ?
I3 Cu1 Cu1 60.89(8) 5 5 ?
I3 Cu1 Cu1 107.71(6) 5 9 ?
I3 Cu1 Cu1 54.47(7) . 9 ?
I3 Cu1 Cu1 102.68(6) . 5 ?
I1 Cu1 I3 107.95(7) . . ?
I1 Cu1 Cu1 57.25(4) . 5 ?
I1 Cu1 Cu1 57.25(4) . 9 ?
Cu1 Cu1 Cu1 60.0 9 5 ?
P1 Cu1 I3 99.51(14) . . ?
P1 Cu1 I3 120.95(14) . 5 ?
P1 Cu1 I1 107.12(13) . . ?
P1 Cu1 Cu1 156.05(14) . 5 ?
P1 Cu1 Cu1 130.16(16) . 9 ?
C19 P1 Cu1 118.7(5) . . ?
C25 P1 Cu1 117.9(6) . . ?
C25 P1 C19 101.0(6) . . ?
C31 P1 Cu1 109.6(5) . . ?
C31 P1 C19 103.8(7) . . ?
C31 P1 C25 103.9(7) . . ?
C55 P4 Cu4 114.8(5) 5 . ?
C55 P4 Cu4 114.8(5) 9 . ?
C55 P4 Cu4 114.8(5) . . ?
C55 P4 C55 103.6(6) . 5 ?
C55 P4 C55 103.6(6) 5 9 ?
C55 P4 C55 103.6(6) . 9 ?
C24 C19 P1 120.2(12) . . ?
C24 C19 C20 118.1(16) . . ?
C20 C19 P1 121.7(13) . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(18) . . ?
C27 C26 H26 118.8 . . ?
C26 C25 P1 120.3(13) . . ?
C26 C25 C30 117.5(15) . . ?
C30 C25 P1 122.1(12) . . ?
C31 C36 H36 119.0 . . ?
C31 C36 C35 121.9(17) . . ?
C35 C36 H36 119.0 . . ?
C19 C24 H24 119.1 . . ?
C19 C24 C23 121.7(18) . . ?
C23 C24 H24 119.1 . . ?
C23 C22 H22 118.5 . . ?
C23 C22 C21 123.1(19) . . ?
C21 C22 H22 118.5 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(16) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 C24 118.5(19) . . ?
C22 C23 H23 120.8 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(19) . . ?
C32 C33 H33 120.7 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C55 120.9(15) . . ?
C36 C31 P1 121.2(13) . . ?
C32 C31 P1 123.2(12) . . ?
C32 C31 C36 115.1(14) . . ?
C22 C21 H21 121.0 . . ?
C22 C21 C20 118(2) . . ?
C20 C21 H21 121.0 . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.7(19) . . ?
C30 C29 H29 118.7 . . ?
C29 C28 H28 120.9 . . ?
C27 C28 C29 118.1(18) . . ?
C27 C28 H28 120.9 . . ?
C36 C35 H35 120.9 . . ?
C34 C35 C36 118.2(17) . . ?
C34 C35 H35 120.9 . . ?
C19 C20 C21 120.3(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(16) . . ?
C58 C57 H57 120.0 . . ?
C56 C55 P4 124.8(12) . . ?
C56 C55 C60 117.1(15) . . ?
C60 C55 P4 118.1(12) . . ?
C25 C30 C29 119.3(16) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C33 C34 C35 121.7(18) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(18) . . ?
C28 C27 H27 120.1 . . ?
C33 C32 C31 124.3(16) . . ?
C33 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C60 C59 H59 119.3 . . ?
C58 C59 C60 121.3(17) . . ?
C58 C59 H59 119.3 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.4(17) . . ?
C59 C58 H58 120.3 . . ?

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
Cu4 P4 C55 C56 152.2(11) . . . . ?
Cu4 P4 C55 C60 -28.9(13) . . . . ?
Cu1 P1 C19 C24 29.4(14) . . . . ?
Cu1 P1 C19 C20 -153.4(12) . . . . ?
Cu1 P1 C25 C26 -11.8(15) . . . . ?
Cu1 P1 C25 C30 172.7(16) . . . . ?
Cu1 P1 C31 C36 81.2(12) . . . . ?
Cu1 P1 C31 C32 -90.3(13) . . . . ?
P1 C19 C24 C23 170.0(13) . . . . ?
P1 C19 C20 C21 -172.1(15) . . . . ?
P1 C25 C30 C29 175(2) . . . . ?
P1 C31 C32 C33 175.0(16) . . . . ?
C19 P1 C25 C26 119.3(14) . . . . ?
C19 P1 C25 C30 -56.2(18) . . . . ?
C19 P1 C31 C36 -46.6(13) . . . . ?
C19 P1 C31 C32 141.8(13) . . . . ?
C19 C24 C23 C22 5(3) . . . . ?
C26 C25 C30 C29 -1(3) . . . . ?
C25 P1 C19 C24 -101.2(13) . . . . ?
C25 P1 C19 C20 76.0(14) . . . . ?
C25 P1 C31 C36 -151.9(12) . . . . ?
C25 P1 C31 C32 36.6(15) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
C36 C35 C34 C33 3(3) . . . . ?
C24 C19 C20 C21 5(3) . . . . ?
C22 C21 C20 C19 -1(3) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C23 C22 C21 C20 -2(3) . . . . ?
C60 C59 C58 C57 -1(3) . . . . ?
C31 P1 C19 C24 151.4(13) . . . . ?
C31 P1 C19 C20 -31.4(15) . . . . ?
C31 P1 C25 C26 -133.3(13) . . . . ?
C31 P1 C25 C30 51.2(18) . . . . ?
C31 C36 C35 C34 -3(2) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C29 C28 C27 C26 -4(3) . . . . ?
C28 C29 C30 C25 -1(4) . . . . ?
C35 C36 C31 P1 -172.4(12) . . . . ?
C35 C36 C31 C32 0(2) . . . . ?
C20 C19 C24 C23 -7(2) . . . . ?
C57 C56 C55 P4 -177.8(12) . . . . ?
C57 C56 C55 C60 3(2) . . . . ?
C55 P4 C55 C56 -81.7(10) 9 . . . ?
C55 P4 C55 C56 26.2(14) 5 . . . ?
C55 P4 C55 C60 97.2(15) 9 . . . ?
C55 P4 C55 C60 -154.9(12) 5 . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C55 C60 C59 C58 4(3) . . . . ?
C30 C29 C28 C27 3(4) . . . . ?
C34 C33 C32 C31 -2(3) . . . . ?
C27 C26 C25 P1 -175.9(14) . . . . ?
C27 C26 C25 C30 0(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C59 C60 C55 P4 175.9(13) . . . . ?
C59 C60 C55 C56 -5(2) . . . . ?

# end Validation Reply Form
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.892
# start Validation Reply Form
_vrf_PLAT029_bh1-49_0p15gpa_600  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.626 Why?  
RESPONSE: The xrd data were collected at 0.15GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
####################################################################### 
# 
# 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_bh1-49_0p35gpa_600
_database_code_depnum_ccdc_archive 'CCDC 1903861'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C72 H60 Cu4 I4 P4)'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H60 Cu4 I4 P4'
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'
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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   29.6561(15)
_cell_length_b                   29.6561(15)
_cell_length_c                   29.6561(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26082(4)
_cell_formula_units_Z            15.99984
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.0760
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.632
_diffrn_reflns_Laue_measured_fraction_max 0.631
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4547
_diffrn_reflns_point_group_measured_fraction_full 0.509
_diffrn_reflns_point_group_measured_fraction_max 0.508
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.038
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      300
_diffrn_detector                 'RAXIS4++ image plate detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.632
_diffrn_measured_fraction_theta_max 0.631
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -27.00  20.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083824000
_diffrn_orient_matrix_UB_12      0.0113974000
_diffrn_orient_matrix_UB_13      0.0192117000
_diffrn_orient_matrix_UB_21      -0.0220751000
_diffrn_orient_matrix_UB_22      0.0074454000
_diffrn_orient_matrix_UB_23      0.0053605000
_diffrn_orient_matrix_UB_31      -0.0034465000
_diffrn_orient_matrix_UB_32      -0.0197247000
_diffrn_orient_matrix_UB_33      0.0131966000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.518
_reflns_Friedel_fraction_full    0.370
_reflns_Friedel_fraction_max     0.369
_reflns_number_gt                1907
_reflns_number_total             2185
_reflns_odcompleteness_completeness 60.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.739
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.060
_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)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C26(H26), C56(H56), C32(H32), C23(H23), C60(H60), C57(H57),
 C28(H28), C21(H21), C59(H59), C29(H29), C27(H27), C58(H58), C34(H34), C33(H33),
  C35(H35), C30(H30), C24(H24), C22(H22), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I001 I 0.53894(4) 0.58012(4) 1.00859(4) 0.0297(4) Uani 1 1 d . . . . .
I002 I 0.55513(4) 0.44487(4) 0.94487(4) 0.0333(5) Uani 1 3 d S T P . .
Cu4 Cu 0.46334(7) 0.53666(7) 1.03666(7) 0.0379(10) Uani 1 3 d S T P . .
Cu1 Cu 0.51208(8) 0.52447(8) 0.94588(7) 0.0401(7) Uani 1 1 d . . . . .
P4 P 0.41914(14) 0.58086(14) 1.08086(14) 0.0259(17) Uani 1 3 d S T P . .
P1 P 0.50774(15) 0.54735(15) 0.87351(14) 0.0267(11) Uani 1 1 d . . . . .
C20 C 0.5048(7) 0.4673(6) 0.8251(6) 0.039(5) Uani 1 1 d . . . . .
H20 H 0.5358 0.4666 0.8300 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5588(6) 0.5582(5) 0.8427(6) 0.027(4) Uani 1 1 d . . . . .
C26 C 0.4629(6) 0.6254(7) 0.8950(7) 0.049(6) Uani 1 1 d . . . . .
H26 H 0.4694 0.6168 0.9245 0.058 Uiso 1 1 calc R . . . .
C19 C 0.4808(6) 0.5034(5) 0.8403(5) 0.024(4) Uani 1 1 d . . . . .
C56 C 0.3443(6) 0.5260(6) 1.0623(6) 0.039(5) Uani 1 1 d . . . . .
H56 H 0.3655 0.5035 1.0571 0.047 Uiso 1 1 calc R . . . .
C32 C 0.5978(7) 0.5755(6) 0.8648(7) 0.050(6) Uani 1 1 d . . . . .
H32 H 0.5980 0.5768 0.8962 0.060 Uiso 1 1 calc R . . . .
C23 C 0.4121(7) 0.4683(7) 0.8104(8) 0.062(6) Uani 1 1 d . . . . .
H23 H 0.3812 0.4685 0.8051 0.074 Uiso 1 1 calc R . . . .
C60 C 0.3263(5) 0.6015(6) 1.0832(6) 0.035(4) Uani 1 1 d . . . . .
H60 H 0.3346 0.6304 1.0922 0.042 Uiso 1 1 calc R . . . .
C57 C 0.2991(7) 0.5168(7) 1.0565(7) 0.052(6) Uani 1 1 d . . . . .
H57 H 0.2904 0.4879 1.0477 0.062 Uiso 1 1 calc R . . . .
C28 C 0.4327(7) 0.6785(7) 0.8442(10) 0.068(8) Uani 1 1 d . . . . .
H28 H 0.4195 0.7064 0.8384 0.081 Uiso 1 1 calc R . . . .
C21 C 0.4846(8) 0.4311(7) 0.8023(6) 0.053(6) Uani 1 1 d . . . . .
H21 H 0.5014 0.4066 0.7920 0.064 Uiso 1 1 calc R . . . .
C59 C 0.2810(6) 0.5915(6) 1.0773(6) 0.045(5) Uani 1 1 d . . . . .
H59 H 0.2593 0.6135 1.0826 0.055 Uiso 1 1 calc R . . . .
C29 C 0.4432(10) 0.6519(9) 0.8095(9) 0.093(9) Uani 1 1 d . . . . .
H29 H 0.4351 0.6596 0.7802 0.112 Uiso 1 1 calc R . . . .
C27 C 0.4404(8) 0.6666(9) 0.8877(9) 0.068(7) Uani 1 1 d . . . . .
H27 H 0.4313 0.6848 0.9115 0.081 Uiso 1 1 calc R . . . .
C58 C 0.2677(7) 0.5483(7) 1.0632(6) 0.047(5) Uani 1 1 d . . . . .
H58 H 0.2374 0.5418 1.0585 0.057 Uiso 1 1 calc R . . . .
C34 C 0.6359(8) 0.5869(7) 0.7949(8) 0.060(6) Uani 1 1 d . . . . .
H34 H 0.6610 0.5968 0.7789 0.072 Uiso 1 1 calc R . . . .
C33 C 0.6357(7) 0.5905(7) 0.8413(9) 0.058(6) Uani 1 1 d . . . . .
H33 H 0.6603 0.6026 0.8565 0.070 Uiso 1 1 calc R . . . .
C55 C 0.3591(5) 0.5699(5) 1.0761(5) 0.025(4) Uani 1 1 d . . . . .
C35 C 0.5998(7) 0.5690(8) 0.7719(7) 0.062(7) Uani 1 1 d . . . . .
H35 H 0.6005 0.5664 0.7406 0.074 Uiso 1 1 calc R . . . .
C30 C 0.4667(8) 0.6121(8) 0.8186(7) 0.072(8) Uani 1 1 d . . . . .
H30 H 0.4768 0.5946 0.7946 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4339(6) 0.5033(6) 0.8336(7) 0.046(5) Uani 1 1 d . . . . .
H24 H 0.4168 0.5271 0.8448 0.056 Uiso 1 1 calc R . . . .
C22 C 0.4393(9) 0.4336(6) 0.7960(6) 0.053(6) Uani 1 1 d . . . . .
H22 H 0.4255 0.4099 0.7807 0.064 Uiso 1 1 calc R . . . .
C36 C 0.5619(6) 0.5548(7) 0.7961(7) 0.050(5) Uani 1 1 d . . . . .
H36 H 0.5377 0.5425 0.7803 0.060 Uiso 1 1 calc R . . . .
C25 C 0.4751(5) 0.5981(5) 0.8608(6) 0.028(5) Uani 1 1 d . . . . .


_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
I001 Cu4 2.7167(19) . ?
I001 Cu1 2.611(2) . ?
I001 Cu1 2.811(3) 7_665 ?
I002 Cu1 2.684(3) 10_646 ?
I002 Cu1 2.684(3) . ?
I002 Cu1 2.684(3) 7_665 ?
Cu4 I001 2.7167(18) 7_665 ?
Cu4 I001 2.7167(18) 10_646 ?
Cu4 P4 2.270(8) . ?
Cu1 I001 2.811(3) 10_646 ?
Cu1 Cu1 2.857(4) 7_665 ?
Cu1 Cu1 2.857(4) 10_646 ?
Cu1 P1 2.254(5) . ?
P4 C55 1.817(17) 10_646 ?
P4 C55 1.817(17) . ?
P4 C55 1.817(17) 7_665 ?
P1 C31 1.798(17) . ?
P1 C19 1.818(17) . ?
P1 C25 1.829(16) . ?
C20 H20 0.9300 . ?
C20 C19 1.36(2) . ?
C20 C21 1.40(3) . ?
C31 C32 1.43(3) . ?
C31 C36 1.39(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.41(3) . ?
C26 C25 1.35(2) . ?
C19 C24 1.41(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.38(2) . ?
C56 C55 1.43(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.40(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.40(3) . ?
C23 C22 1.37(3) . ?
C60 H60 0.9300 . ?
C60 C59 1.39(2) . ?
C60 C55 1.37(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.34(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.33(3) . ?
C28 C27 1.36(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.36(3) . ?
C59 H59 0.9300 . ?
C59 C58 1.40(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.40(3) . ?
C27 H27 0.9300 . ?
C58 H58 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.38(3) . ?
C34 C35 1.38(3) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.40(3) . ?
C30 H30 0.9300 . ?
C30 C25 1.34(2) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 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
Cu4 I001 Cu1 67.63(8) . 7_665 ?
Cu1 I001 Cu4 70.53(8) . . ?
Cu1 I001 Cu1 63.46(10) . 7_665 ?
Cu1 I002 Cu1 64.32(8) 7_665 . ?
Cu1 I002 Cu1 64.32(8) 10_646 . ?
Cu1 I002 Cu1 64.32(8) 7_665 10_646 ?
I001 Cu4 I001 106.50(9) . 10_646 ?
I001 Cu4 I001 106.50(9) . 7_665 ?
I001 Cu4 I001 106.50(9) 10_646 7_665 ?
P4 Cu4 I001 112.30(8) . 7_665 ?
P4 Cu4 I001 112.30(8) . 10_646 ?
P4 Cu4 I001 112.30(8) . . ?
I001 Cu1 I001 106.76(9) . 10_646 ?
I001 Cu1 I002 114.76(9) . . ?
I001 Cu1 Cu1 54.86(8) 10_646 10_646 ?
I001 Cu1 Cu1 61.68(9) . 7_665 ?
I001 Cu1 Cu1 103.32(7) 10_646 7_665 ?
I001 Cu1 Cu1 108.70(7) . 10_646 ?
I002 Cu1 I001 108.49(8) . 10_646 ?
I002 Cu1 Cu1 57.84(4) . 10_646 ?
I002 Cu1 Cu1 57.84(4) . 7_665 ?
Cu1 Cu1 Cu1 60.000(1) 10_646 7_665 ?
P1 Cu1 I001 120.35(15) . . ?
P1 Cu1 I001 98.47(15) . 10_646 ?
P1 Cu1 I002 106.34(14) . . ?
P1 Cu1 Cu1 129.74(18) . 10_646 ?
P1 Cu1 Cu1 156.31(16) . 7_665 ?
C55 P4 Cu4 114.7(5) 7_665 . ?
C55 P4 Cu4 114.7(5) . . ?
C55 P4 Cu4 114.7(5) 10_646 . ?
C55 P4 C55 103.7(6) 10_646 7_665 ?
C55 P4 C55 103.7(6) . 7_665 ?
C55 P4 C55 103.7(6) . 10_646 ?
C31 P1 Cu1 119.3(6) . . ?
C31 P1 C19 102.9(8) . . ?
C31 P1 C25 101.1(7) . . ?
C19 P1 Cu1 109.0(5) . . ?
C19 P1 C25 104.2(8) . . ?
C25 P1 Cu1 118.4(6) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(19) . . ?
C21 C20 H20 118.7 . . ?
C32 C31 P1 120.9(13) . . ?
C36 C31 P1 123.3(14) . . ?
C36 C31 C32 115.5(17) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122(2) . . ?
C20 C19 P1 120.9(14) . . ?
C20 C19 C24 117.9(17) . . ?
C24 C19 P1 120.8(13) . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.9(17) . . ?
C55 C56 H56 119.6 . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 123(2) . . ?
C33 C32 H32 118.7 . . ?
C24 C23 H23 122.0 . . ?
C22 C23 H23 122.0 . . ?
C22 C23 C24 116(2) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C55 C60 C59 121.5(17) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(18) . . ?
C58 C57 H57 119.3 . . ?
C29 C28 H28 118.6 . . ?
C29 C28 C27 123(2) . . ?
C27 C28 H28 118.6 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.5(18) . . ?
C22 C21 H21 121.7 . . ?
C60 C59 H59 119.8 . . ?
C60 C59 C58 120.3(17) . . ?
C58 C59 H59 119.8 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 118(2) . . ?
C30 C29 H29 121.1 . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(19) . . ?
C28 C27 H27 121.5 . . ?
C57 C58 C59 119.1(17) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 119(2) . . ?
C34 C33 H33 120.7 . . ?
C56 C55 P4 118.9(12) . . ?
C60 C55 P4 124.2(13) . . ?
C60 C55 C56 116.8(16) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119(2) . . ?
C36 C35 H35 120.5 . . ?
C29 C30 H30 118.9 . . ?
C25 C30 C29 122.3(19) . . ?
C25 C30 H30 118.9 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.8(17) . . ?
C23 C24 H24 119.1 . . ?
C23 C22 H22 117.4 . . ?
C21 C22 C23 125(2) . . ?
C21 C22 H22 117.4 . . ?
C31 C36 C35 122.8(19) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C26 C25 P1 118.7(15) . . ?
C30 C25 P1 123.1(13) . . ?
C30 C25 C26 117.8(17) . . ?

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
Cu4 P4 C55 C56 25.7(14) . . . . ?
Cu4 P4 C55 C60 -151.5(12) . . . . ?
Cu1 P1 C31 C32 -32.8(15) . . . . ?
Cu1 P1 C31 C36 153.5(13) . . . . ?
Cu1 P1 C19 C20 -81.6(14) . . . . ?
Cu1 P1 C19 C24 91.8(14) . . . . ?
Cu1 P1 C25 C26 13.9(16) . . . . ?
Cu1 P1 C25 C30 -173.2(16) . . . . ?
P1 C31 C32 C33 -170.5(14) . . . . ?
P1 C31 C36 C35 171.3(16) . . . . ?
P1 C19 C24 C23 -176.1(16) . . . . ?
C20 C19 C24 C23 -2(3) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
C31 P1 C19 C20 46.0(15) . . . . ?
C31 P1 C19 C24 -140.7(14) . . . . ?
C31 P1 C25 C26 -118.4(15) . . . . ?
C31 P1 C25 C30 54.5(19) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C19 P1 C31 C32 -153.5(14) . . . . ?
C19 P1 C31 C36 32.8(17) . . . . ?
C19 P1 C25 C26 135.0(14) . . . . ?
C19 P1 C25 C30 -52.0(19) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C32 C31 C36 C35 -3(3) . . . . ?
C60 C59 C58 C57 1(3) . . . . ?
C57 C56 C55 P4 -177.3(14) . . . . ?
C57 C56 C55 C60 0(2) . . . . ?
C28 C29 C30 C25 6(4) . . . . ?
C21 C20 C19 P1 175.1(14) . . . . ?
C21 C20 C19 C24 2(3) . . . . ?
C59 C60 C55 P4 177.3(14) . . . . ?
C59 C60 C55 C56 0(3) . . . . ?
C29 C28 C27 C26 4(4) . . . . ?
C29 C30 C25 P1 -177(2) . . . . ?
C29 C30 C25 C26 -4(3) . . . . ?
C27 C26 C25 P1 175.6(16) . . . . ?
C27 C26 C25 C30 2(3) . . . . ?
C27 C28 C29 C30 -6(4) . . . . ?
C34 C35 C36 C31 1(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C55 P4 C55 C56 151.6(13) 7_665 . . . ?
C55 P4 C55 C56 -100.2(16) 10_646 . . . ?
C55 P4 C55 C60 82.6(12) 10_646 . . . ?
C55 P4 C55 C60 -25.6(15) 7_665 . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C55 C60 C59 C58 -1(3) . . . . ?
C35 C34 C33 C32 0(3) . . . . ?
C24 C23 C22 C21 0(3) . . . . ?
C22 C23 C24 C19 2(3) . . . . ?
C36 C31 C32 C33 4(3) . . . . ?
C25 P1 C31 C32 98.9(15) . . . . ?
C25 P1 C31 C36 -74.8(16) . . . . ?
C25 P1 C19 C20 151.1(13) . . . . ?
C25 P1 C19 C24 -35.5(16) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?

_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.859

# start Validation Reply Form
_vrf_PLAT029_bh1-49_0p35gpa_600  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.632 Why?  
RESPONSE: The xrd data were collected at 0.35GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
#
####################################################################### 
# 
# 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_bh1-49_1p57gpa_600
_database_code_depnum_ccdc_archive 'CCDC 1903862'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H60 Cu4 I4 P4'
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'
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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   28.863(2)
_cell_length_b                   28.863(2)
_cell_length_c                   28.863(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24044(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2002
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.5550
_cell_measurement_theta_min      1.6780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.713
_diffrn_reflns_Laue_measured_fraction_max 0.713
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4207
_diffrn_reflns_point_group_measured_fraction_full 0.592
_diffrn_reflns_point_group_measured_fraction_max 0.591
_diffrn_reflns_theta_full        24.702
_diffrn_reflns_theta_max         24.702
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      300
_diffrn_detector                 'RAXIS4++ image plate detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.713
_diffrn_measured_fraction_theta_max 0.713
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -28.00  20.00   1.00  600.00   0.00   0.00   0.00    --    48
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0087721000
_diffrn_orient_matrix_UB_12      0.0200123000
_diffrn_orient_matrix_UB_13      -0.0118364000
_diffrn_orient_matrix_UB_21      -0.0225670000
_diffrn_orient_matrix_UB_22      0.0057036000
_diffrn_orient_matrix_UB_23      -0.0071027000
_diffrn_orient_matrix_UB_31      -0.0032045000
_diffrn_orient_matrix_UB_32      0.0132654000
_diffrn_orient_matrix_UB_33      0.0203981000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.557
_reflns_Friedel_fraction_full    0.453
_reflns_Friedel_fraction_max     0.453
_reflns_number_gt                1788
_reflns_number_total             2019
_reflns_odcompleteness_completeness 62.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         1.289
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 
;
 Flack x determined using 563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.070
_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)+(0.0580P)²+954.3594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C55, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C30, C29, C28, C27, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20, C21, C22, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(C19) = Uiso(C24) = Uiso(C23) = Uiso(C22) = Uiso(C21) = Uiso(C20)
4.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C24(H24), C26(H26), C58(H58), C23(H23), C60(H60), C20(H20),
 C32(H32), C29(H29), C56(H56), C22(H22), C21(H21), C33(H33), C28(H28), C35(H35),
  C34(H34), C27(H27), C30(H30), C57(H57), C59(H59)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I3 I 0.66721(5) 0.70992(5) 0.24039(5) 0.0160(5) Uani 1 1 d . . . . .
I1 I 0.80575(5) 0.69425(5) 0.30575(5) 0.0205(7) Uani 1 3 d S T P . .
Cu4 Cu 0.71382(10) 0.78618(10) 0.21382(10) 0.0195(13) Uani 1 3 d S T P . .
Cu1 Cu 0.72458(11) 0.73820(12) 0.30213(10) 0.0246(9) Uani 1 1 d . . . . .
P1 P 0.7021(2) 0.7428(2) 0.3764(2) 0.0125(15) Uani 1 1 d . . . . .
P4 P 0.6686(2) 0.8314(2) 0.1686(2) 0.014(2) Uani 1 3 d S T P . .
C19 C 0.6904(9) 0.6906(9) 0.4094(9) 0.021(2) Uiso 1 1 d . U . . .
C36 C 0.7840(9) 0.7450(10) 0.4255(9) 0.025(6) Uiso 1 1 d . U . . .
H36 H 0.7845 0.7131 0.4210 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6731(9) 0.6509(9) 0.3874(9) 0.021(2) Uiso 1 1 d . U . . .
H24 H 0.6725 0.6496 0.3553 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6211(10) 0.7885(10) 0.3553(10) 0.032(7) Uiso 1 1 d . U . . .
H26 H 0.6285 0.7822 0.3246 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6513(7) 0.7762(8) 0.3893(7) 0.008(5) Uiso 1 1 d . U . . .
C58 C 0.5151(9) 0.8106(9) 0.2012(8) 0.022(6) Uiso 1 1 d . U . . .
H58 H 0.4842 0.8038 0.2074 0.027 Uiso 1 1 calc R . . . .
C31 C 0.7474(8) 0.7697(8) 0.4102(9) 0.018(6) Uiso 1 1 d . U . . .
C23 C 0.6575(9) 0.6150(9) 0.4120(9) 0.021(2) Uiso 1 1 d . U . . .
H23 H 0.6431 0.5904 0.3969 0.026 Uiso 1 1 calc R . . . .
C60 C 0.5724(8) 0.8349(9) 0.1472(9) 0.019(6) Uiso 1 1 d . U . . .
H60 H 0.5801 0.8448 0.1175 0.023 Uiso 1 1 calc R . . . .
C20 C 0.6949(9) 0.6902(9) 0.4570(8) 0.021(2) Uiso 1 1 d . U . . .
H20 H 0.7076 0.7157 0.4722 0.026 Uiso 1 1 calc R . . . .
C32 C 0.7474(10) 0.8187(9) 0.4140(10) 0.028(7) Uiso 1 1 d . U . . .
H32 H 0.7235 0.8362 0.4013 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5966(11) 0.8065(11) 0.4459(11) 0.044(8) Uiso 1 1 d . U . . .
H29 H 0.5893 0.8132 0.4766 0.052 Uiso 1 1 calc R . . . .
C56 C 0.5937(9) 0.8129(9) 0.2253(9) 0.022(6) Uiso 1 1 d . U . . .
H56 H 0.6160 0.8092 0.2482 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6623(9) 0.6137(9) 0.4599(9) 0.021(2) Uiso 1 1 d . U . . .
H22 H 0.6533 0.5875 0.4763 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6805(8) 0.6514(9) 0.4828(10) 0.021(2) Uiso 1 1 d . U . . .
H21 H 0.6832 0.6512 0.5149 0.026 Uiso 1 1 calc R . . . .
C33 C 0.7845(10) 0.8403(11) 0.4375(11) 0.034(7) Uiso 1 1 d . U . . .
H33 H 0.7846 0.8722 0.4423 0.041 Uiso 1 1 calc R . . . .
C28 C 0.5677(12) 0.8179(11) 0.4111(11) 0.043(8) Uiso 1 1 d . U . . .
H28 H 0.5391 0.8310 0.4182 0.052 Uiso 1 1 calc R . . . .
C35 C 0.8221(10) 0.7669(10) 0.4487(10) 0.033(7) Uiso 1 1 d . U . . .
H35 H 0.8469 0.7501 0.4603 0.039 Uiso 1 1 calc R . . . .
C34 C 0.8196(10) 0.8140(9) 0.4526(9) 0.029(7) Uiso 1 1 d . U . . .
H34 H 0.8443 0.8290 0.4669 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5789(11) 0.8107(11) 0.3659(12) 0.044(8) Uiso 1 1 d . U . . .
H27 H 0.5591 0.8202 0.3423 0.053 Uiso 1 1 calc R . . . .
C30 C 0.6378(9) 0.7846(9) 0.4342(9) 0.026(7) Uiso 1 1 d . U . . .
H30 H 0.6573 0.7750 0.4580 0.032 Uiso 1 1 calc R . . . .
C57 C 0.5476(9) 0.8037(9) 0.2354(10) 0.029(7) Uiso 1 1 d . U . . .
H57 H 0.5390 0.7931 0.2646 0.035 Uiso 1 1 calc R . . . .
C59 C 0.5267(9) 0.8269(9) 0.1590(9) 0.027(7) Uiso 1 1 d . U . . .
H59 H 0.5035 0.8329 0.1375 0.032 Uiso 1 1 calc R . . . .
C55 C 0.6073(8) 0.8278(8) 0.1807(8) 0.015(6) Uiso 1 1 d . 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
I3 Cu4 2.691(2) . ?
I3 Cu1 2.566(3) . ?
I3 Cu1 2.790(4) 12_664 ?
I1 Cu1 2.666(4) 12_664 ?
I1 Cu1 2.666(4) 6_566 ?
I1 Cu1 2.666(4) . ?
Cu4 I3 2.691(2) 6_566 ?
Cu4 I3 2.691(2) 12_664 ?
Cu4 Cu1 2.918(5) 12_664 ?
Cu4 Cu1 2.918(5) 6_566 ?
Cu4 Cu1 2.918(5) . ?
Cu4 P4 2.262(12) . ?
Cu1 I3 2.790(4) 6_566 ?
Cu1 Cu1 2.742(5) 6_566 ?
Cu1 Cu1 2.742(5) 12_664 ?
Cu1 P1 2.243(6) . ?
P1 C19 1.82(3) . ?
P1 C25 1.79(2) . ?
P1 C31 1.81(3) . ?
P4 C55 1.81(2) 12_664 ?
P4 C55 1.81(2) . ?
P4 C55 1.81(2) 6_566 ?
C19 C24 1.40(4) . ?
C19 C20 1.38(3) . ?
C36 H36 0.9300 . ?
C36 C31 1.35(4) . ?
C36 C35 1.43(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.34(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.36(4) . ?
C26 C27 1.41(4) . ?
C25 C30 1.37(3) . ?
C58 H58 0.9300 . ?
C58 C57 1.38(4) . ?
C58 C59 1.35(4) . ?
C31 C32 1.42(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.39(4) . ?
C60 H60 0.9300 . ?
C60 C59 1.38(4) . ?
C60 C55 1.41(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.41(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.41(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.35(4) . ?
C29 C30 1.39(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.39(4) . ?
C56 C55 1.41(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(4) . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.34(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.36(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.37(4) . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C57 H57 0.9300 . ?
C59 H59 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
Cu4 I3 Cu1 64.29(11) . 12_664 ?
Cu1 I3 Cu4 67.37(12) . . ?
Cu1 I3 Cu1 61.43(14) . 12_664 ?
Cu1 I1 Cu1 61.90(12) 12_664 . ?
Cu1 I1 Cu1 61.89(12) 6_566 . ?
Cu1 I1 Cu1 61.90(12) 12_664 6_566 ?
I3 Cu4 I3 108.55(11) 6_566 . ?
I3 Cu4 I3 108.55(11) 6_566 12_664 ?
I3 Cu4 I3 108.55(11) . 12_664 ?
I3 Cu4 Cu1 59.49(11) 6_566 . ?
I3 Cu4 Cu1 59.49(11) 12_664 6_566 ?
I3 Cu4 Cu1 59.50(11) . 12_664 ?
I3 Cu4 Cu1 54.27(10) . . ?
I3 Cu4 Cu1 102.38(18) 6_566 12_664 ?
I3 Cu4 Cu1 102.38(18) 12_664 . ?
I3 Cu4 Cu1 54.27(10) 12_664 12_664 ?
I3 Cu4 Cu1 102.38(18) . 6_566 ?
I3 Cu4 Cu1 54.27(10) 6_566 6_566 ?
Cu1 Cu4 Cu1 56.06(14) . 6_566 ?
Cu1 Cu4 Cu1 56.06(14) . 12_664 ?
Cu1 Cu4 Cu1 56.06(14) 6_566 12_664 ?
P4 Cu4 I3 110.37(11) . . ?
P4 Cu4 I3 110.37(11) . 6_566 ?
P4 Cu4 I3 110.37(11) . 12_664 ?
P4 Cu4 Cu1 147.14(9) . 6_566 ?
P4 Cu4 Cu1 147.14(9) . 12_664 ?
P4 Cu4 Cu1 147.14(9) . . ?
I3 Cu1 I3 109.28(13) . 6_566 ?
I3 Cu1 I1 116.29(13) . . ?
I3 Cu1 Cu4 58.36(7) . . ?
I3 Cu1 Cu4 56.21(7) 6_566 . ?
I3 Cu1 Cu1 63.31(13) . 12_664 ?
I3 Cu1 Cu1 110.89(10) . 6_566 ?
I1 Cu1 I3 109.07(11) . 6_566 ?
I1 Cu1 Cu4 110.71(12) . . ?
I1 Cu1 Cu1 59.05(6) . 12_664 ?
I1 Cu1 Cu1 59.05(6) . 6_566 ?
Cu1 Cu1 I3 55.26(12) 6_566 6_566 ?
Cu1 Cu1 I3 104.45(11) 12_664 6_566 ?
Cu1 Cu1 Cu4 61.97(7) 12_664 . ?
Cu1 Cu1 Cu4 61.97(7) 6_566 . ?
Cu1 Cu1 Cu1 60.0 6_566 12_664 ?
P1 Cu1 I3 96.2(2) . 6_566 ?
P1 Cu1 I3 119.7(2) . . ?
P1 Cu1 I1 104.2(2) . . ?
P1 Cu1 Cu4 140.9(2) . . ?
P1 Cu1 Cu1 156.7(2) . 12_664 ?
P1 Cu1 Cu1 128.2(2) . 6_566 ?
C19 P1 Cu1 120.4(9) . . ?
C25 P1 Cu1 117.8(8) . . ?
C25 P1 C19 100.6(11) . . ?
C25 P1 C31 104.5(11) . . ?
C31 P1 Cu1 109.4(8) . . ?
C31 P1 C19 102.0(12) . . ?
C55 P4 Cu4 114.8(8) . . ?
C55 P4 Cu4 114.8(8) 6_566 . ?
C55 P4 Cu4 114.8(8) 12_664 . ?
C55 P4 C55 103.6(10) . 6_566 ?
C55 P4 C55 103.6(10) . 12_664 ?
C55 P4 C55 103.6(10) 6_566 12_664 ?
C24 C19 P1 120.5(19) . . ?
C20 C19 P1 121(2) . . ?
C20 C19 C24 119(2) . . ?
C31 C36 H36 119.3 . . ?
C31 C36 C35 121(3) . . ?
C35 C36 H36 119.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C25 P1 121.0(19) . . ?
C26 C25 C30 117(2) . . ?
C30 C25 P1 121.5(18) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C59 C58 C57 122(3) . . ?
C36 C31 P1 121(2) . . ?
C36 C31 C32 120(2) . . ?
C32 C31 P1 118(2) . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121(3) . . ?
C22 C23 H23 119.5 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C55 119(2) . . ?
C55 C60 H60 120.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120(2) . . ?
C21 C20 H20 119.9 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 119(3) . . ?
C33 C32 H32 120.7 . . ?
C28 C29 H29 121.3 . . ?
C28 C29 C30 117(3) . . ?
C30 C29 H29 121.3 . . ?
C57 C56 H56 119.4 . . ?
C57 C56 C55 121(2) . . ?
C55 C56 H56 119.4 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 120(3) . . ?
C21 C22 H22 120.2 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119(3) . . ?
C22 C21 H21 120.4 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 119(3) . . ?
C34 C33 H33 120.7 . . ?
C29 C28 H28 119.0 . . ?
C29 C28 C27 122(3) . . ?
C27 C28 H28 119.0 . . ?
C36 C35 H35 122.0 . . ?
C34 C35 C36 116(3) . . ?
C34 C35 H35 122.0 . . ?
C33 C34 C35 125(3) . . ?
C33 C34 H34 117.4 . . ?
C35 C34 H34 117.4 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 119(3) . . ?
C28 C27 H27 120.6 . . ?
C25 C30 C29 124(3) . . ?
C25 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C58 C57 C56 118(3) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C58 C59 C60 121(3) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C60 C55 P4 123.8(18) . . ?
C60 C55 C56 118(2) . . ?
C56 C55 P4 117.8(19) . . ?

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
Cu4 P4 C55 C60 -150.8(18) . . . . ?
Cu4 P4 C55 C56 23(2) . . . . ?
Cu1 P1 C19 C24 -31(3) . . . . ?
Cu1 P1 C19 C20 153.7(18) . . . . ?
Cu1 P1 C25 C26 16(2) . . . . ?
Cu1 P1 C25 C30 -173.5(17) . . . . ?
Cu1 P1 C31 C36 -82(2) . . . . ?
Cu1 P1 C31 C32 88(2) . . . . ?
P1 C19 C24 C23 -169(2) . . . . ?
P1 C19 C20 C21 172.3(19) . . . . ?
P1 C25 C30 C29 -174(2) . . . . ?
P1 C31 C32 C33 -175(2) . . . . ?
C19 P1 C25 C26 -117(2) . . . . ?
C19 P1 C25 C30 54(2) . . . . ?
C19 P1 C31 C36 47(2) . . . . ?
C19 P1 C31 C32 -143(2) . . . . ?
C19 C24 C23 C22 -7(4) . . . . ?
C19 C20 C21 C22 1(4) . . . . ?
C36 C31 C32 C33 -5(4) . . . . ?
C36 C35 C34 C33 1(5) . . . . ?
C24 C19 C20 C21 -3(4) . . . . ?
C24 C23 C22 C21 5(4) . . . . ?
C26 C25 C30 C29 -3(4) . . . . ?
C25 P1 C19 C24 100(2) . . . . ?
C25 P1 C19 C20 -75(2) . . . . ?
C25 P1 C31 C36 151(2) . . . . ?
C25 P1 C31 C32 -39(2) . . . . ?
C25 C26 C27 C28 -3(5) . . . . ?
C31 P1 C19 C24 -153(2) . . . . ?
C31 P1 C19 C20 33(2) . . . . ?
C31 P1 C25 C26 138(2) . . . . ?
C31 P1 C25 C30 -52(2) . . . . ?
C31 C36 C35 C34 -2(4) . . . . ?
C31 C32 C33 C34 4(4) . . . . ?
C23 C22 C21 C20 -2(4) . . . . ?
C20 C19 C24 C23 6(4) . . . . ?
C32 C33 C34 C35 -2(5) . . . . ?
C29 C28 C27 C26 3(5) . . . . ?
C28 C29 C30 C25 4(4) . . . . ?
C35 C36 C31 P1 174(2) . . . . ?
C35 C36 C31 C32 4(4) . . . . ?
C27 C26 C25 P1 174(2) . . . . ?
C27 C26 C25 C30 3(4) . . . . ?
C30 C29 C28 C27 -4(5) . . . . ?
C57 C58 C59 C60 4(4) . . . . ?
C57 C56 C55 P4 -172(2) . . . . ?
C57 C56 C55 C60 3(4) . . . . ?
C59 C58 C57 C56 -2(4) . . . . ?
C59 C60 C55 P4 174(2) . . . . ?
C59 C60 C55 C56 0(4) . . . . ?
C55 P4 C55 C60 -25(2) 12_664 . . . ?
C55 P4 C55 C60 83.2(16) 6_566 . . . ?
C55 P4 C55 C56 149(2) 12_664 . . . ?
C55 P4 C55 C56 -103(3) 6_566 . . . ?
C55 C60 C59 C58 -3(4) . . . . ?
C55 C56 C57 C58 -2(4) . . . . ?

_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 2.187
_oxdiff_exptl_absorpt_empirical_full_min 0.696
# start Validation Reply Form
_vrf_PLAT029_bh1-49_1p57gpa_600  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.713 Why?  
RESPONSE: The xrd data were collected at 1.57GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
_vrf_PLAT201_bh1-49_1p57gpa_600  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         24 Report
RESPONSE: The diffracting power of the crystal drastically decreased under 
pressure so the data to parameters ratio were too low to refine anisotropic 
ADP for non H atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bh1-49_0p1gpa_600_170616
_database_code_depnum_ccdc_archive 'CCDC 1903859'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C72 H60 Cu4 I4 P4)'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H60 Cu4 I4 P4'
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'
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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   29.9951(15)
_cell_length_b                   29.9951(15)
_cell_length_c                   29.9951(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26987(4)
_cell_formula_units_Z            15.99984
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.3120
_cell_measurement_theta_min      2.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.622
_diffrn_reflns_Laue_measured_fraction_max 0.612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4461
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.492
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.131
_diffrn_reflns_theta_min         1.663
_diffrn_ambient_temperature      300
_diffrn_detector                 'Raxis4++ image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.622
_diffrn_measured_fraction_theta_max 0.612
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -27.00  20.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189876000
_diffrn_orient_matrix_UB_12      0.0086706000
_diffrn_orient_matrix_UB_13      -0.0110711000
_diffrn_orient_matrix_UB_21      -0.0061420000
_diffrn_orient_matrix_UB_22      -0.0218779000
_diffrn_orient_matrix_UB_23      -0.0064715000
_diffrn_orient_matrix_UB_31      -0.0126274000
_diffrn_orient_matrix_UB_32      -0.0023342000
_diffrn_orient_matrix_UB_33      0.0199037000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.514
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     0.356
_reflns_number_gt                2018
_reflns_number_total             2214
_reflns_odcompleteness_completeness 59.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.791
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.079
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C24(H24), C60(H60), C21(H21), C26(H26), C35(H35), C22(H22),
 C23(H23), C33(H33), C29(H29), C20(H20), C28(H28), C57(H57), C59(H59), C56(H56),
  C34(H34), C58(H58), C32(H32), C30(H30), C27(H27)
;
_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
I3 I 0.67138(3) 0.21184(3) 0.75812(3) 0.0342(3) Uani 1 1 d . . . . .
I1 I 0.80441(3) 0.19559(3) 0.69559(3) 0.0384(5) Uani 1 3 d S T P . .
Cu4 Cu 0.71294(6) 0.28706(6) 0.78706(6) 0.0414(9) Uani 1 3 d S T P . .
Cu1 Cu 0.72560(7) 0.23814(8) 0.69494(7) 0.0465(6) Uani 1 1 d . . . . .
P4 P 0.66921(13) 0.33079(13) 0.83079(13) 0.0291(16) Uani 1 3 d S T P . .
P1 P 0.70293(14) 0.24195(14) 0.62335(13) 0.0326(11) Uani 1 1 d . . . . .
C36 C 0.7823(6) 0.2452(6) 0.5751(5) 0.046(5) Uani 1 1 d . . . . .
H36 H 0.7833 0.2145 0.5796 0.055 Uiso 1 1 calc R . . . .
C19 C 0.6913(5) 0.1908(6) 0.5931(5) 0.034(4) Uani 1 1 d . . . . .
C24 C 0.6759(6) 0.1534(6) 0.6151(6) 0.047(5) Uani 1 1 d . . . . .
H24 H 0.6755 0.1537 0.6461 0.056 Uiso 1 1 calc R . . . .
C60 C 0.5770(5) 0.3326(5) 0.8513(6) 0.042(4) Uani 1 1 d . . . . .
H60 H 0.5851 0.3415 0.8798 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7465(5) 0.2690(5) 0.5906(5) 0.030(4) Uani 1 1 d . . . . .
C21 C 0.6820(8) 0.1499(7) 0.5249(7) 0.076(7) Uani 1 1 d . . . . .
H21 H 0.6858 0.1486 0.4942 0.091 Uiso 1 1 calc R . . . .
C26 C 0.6258(6) 0.2870(6) 0.6451(6) 0.048(5) Uani 1 1 d . . . . .
H26 H 0.6343 0.2812 0.6743 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8176(6) 0.2664(8) 0.5525(6) 0.062(6) Uani 1 1 d . . . . .
H35 H 0.8418 0.2500 0.5425 0.075 Uiso 1 1 calc R . . . .
C22 C 0.6644(7) 0.1151(7) 0.5462(9) 0.080(8) Uani 1 1 d . . . . .
H22 H 0.6543 0.0905 0.5303 0.096 Uiso 1 1 calc R . . . .
C23 C 0.6613(6) 0.1161(7) 0.5939(9) 0.065(6) Uani 1 1 d . . . . .
H23 H 0.6497 0.0921 0.6098 0.078 Uiso 1 1 calc R . . . .
C33 C 0.7806(6) 0.3350(7) 0.5608(7) 0.060(6) Uani 1 1 d . . . . .
H33 H 0.7794 0.3657 0.5562 0.073 Uiso 1 1 calc R . . . .
C29 C 0.5987(7) 0.3048(9) 0.5610(8) 0.093(9) Uani 1 1 d . . . . .
H29 H 0.5904 0.3112 0.5318 0.112 Uiso 1 1 calc R . . . .
C20 C 0.6945(7) 0.1874(6) 0.5475(6) 0.058(5) Uani 1 1 d . . . . .
H20 H 0.7055 0.2115 0.5314 0.070 Uiso 1 1 calc R . . . .
C28 C 0.5725(6) 0.3175(7) 0.5948(9) 0.070(7) Uani 1 1 d . . . . .
H28 H 0.5458 0.3322 0.5894 0.085 Uiso 1 1 calc R . . . .
C57 C 0.5513(6) 0.3073(6) 0.7671(6) 0.053(5) Uani 1 1 d . . . . .
H57 H 0.5430 0.2984 0.7386 0.063 Uiso 1 1 calc R . . . .
C55 C 0.6103(5) 0.3258(5) 0.8198(5) 0.034(4) Uani 1 1 d . . . . .
C59 C 0.5314(6) 0.3266(6) 0.8417(6) 0.054(5) Uani 1 1 d . . . . .
H59 H 0.5098 0.3310 0.8636 0.065 Uiso 1 1 calc R . . . .
C56 C 0.5954(6) 0.3136(5) 0.7768(6) 0.044(5) Uani 1 1 d . . . . .
H56 H 0.6163 0.3098 0.7542 0.053 Uiso 1 1 calc R . . . .
C34 C 0.8159(7) 0.3116(8) 0.5455(7) 0.067(6) Uani 1 1 d . . . . .
H34 H 0.8388 0.3259 0.5304 0.080 Uiso 1 1 calc R . . . .
C25 C 0.6529(5) 0.2744(5) 0.6119(6) 0.043(5) Uani 1 1 d . . . . .
C58 C 0.5194(6) 0.3140(6) 0.7987(6) 0.058(6) Uani 1 1 d . . . . .
H58 H 0.4895 0.3100 0.7916 0.070 Uiso 1 1 calc R . . . .
C32 C 0.7469(7) 0.3146(6) 0.5827(6) 0.055(5) Uani 1 1 d . . . . .
H32 H 0.7231 0.3317 0.5929 0.066 Uiso 1 1 calc R . . . .
C30 C 0.6383(7) 0.2820(9) 0.5691(6) 0.088(8) Uani 1 1 d . . . . .
H30 H 0.6551 0.2718 0.5452 0.106 Uiso 1 1 calc R . . . .
C27 C 0.5858(7) 0.3084(8) 0.6375(10) 0.083(7) Uani 1 1 d . . . . .
H27 H 0.5679 0.3166 0.6614 0.100 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
I3 Cu4 2.7201(17) . ?
I3 Cu1 2.619(2) . ?
I3 Cu1 2.804(3) 10_646 ?
I1 Cu1 2.686(3) . ?
I1 Cu1 2.686(3) 7_665 ?
I1 Cu1 2.686(3) 10_646 ?
Cu4 I3 2.7201(17) 10_646 ?
Cu4 I3 2.7201(17) 7_665 ?
Cu4 P4 2.272(7) . ?
Cu1 I3 2.804(3) 7_665 ?
Cu1 Cu1 2.923(4) 7_665 ?
Cu1 Cu1 2.923(4) 10_646 ?
Cu1 P1 2.255(4) . ?
P4 C55 1.803(16) 7_665 ?
P4 C55 1.803(16) . ?
P4 C55 1.803(16) 10_646 ?
P1 C19 1.817(17) . ?
P1 C31 1.823(16) . ?
P1 C25 1.821(16) . ?
C36 H36 0.9300 . ?
C36 C31 1.37(2) . ?
C36 C35 1.41(3) . ?
C19 C24 1.38(2) . ?
C19 C20 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.36(3) . ?
C60 H60 0.9300 . ?
C60 C55 1.39(2) . ?
C60 C59 1.41(2) . ?
C31 C32 1.39(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.33(3) . ?
C21 C20 1.36(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.34(2) . ?
C26 C27 1.38(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.37(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.44(3) . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.35(3) . ?
C33 C32 1.35(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.34(3) . ?
C29 C30 1.39(3) . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.37(3) . ?
C57 H57 0.9300 . ?
C57 C56 1.37(2) . ?
C57 C58 1.36(3) . ?
C55 C56 1.41(2) . ?
C59 H59 0.9300 . ?
C59 C58 1.39(2) . ?
C56 H56 0.9300 . ?
C34 H34 0.9300 . ?
C25 C30 1.37(2) . ?
C58 H58 0.9300 . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
C27 H27 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
Cu4 I3 Cu1 69.56(7) . 10_646 ?
Cu1 I3 Cu4 72.34(8) . . ?
Cu1 I3 Cu1 65.13(9) . 10_646 ?
Cu1 I1 Cu1 65.92(8) . 7_665 ?
Cu1 I1 Cu1 65.92(8) . 10_646 ?
Cu1 I1 Cu1 65.92(8) 7_665 10_646 ?
I3 Cu4 I3 105.17(8) . 7_665 ?
I3 Cu4 I3 105.17(8) 7_665 10_646 ?
I3 Cu4 I3 105.17(8) . 10_646 ?
P4 Cu4 I3 113.49(7) . 10_646 ?
P4 Cu4 I3 113.49(7) . . ?
P4 Cu4 I3 113.49(7) . 7_665 ?
I3 Cu1 I3 105.60(8) . 7_665 ?
I3 Cu1 I1 113.46(9) . . ?
I3 Cu1 Cu1 102.52(6) 7_665 10_646 ?
I3 Cu1 Cu1 107.32(7) . 7_665 ?
I3 Cu1 Cu1 60.49(8) . 10_646 ?
I3 Cu1 Cu1 54.38(7) 7_665 7_665 ?
I1 Cu1 I3 107.77(8) . 7_665 ?
I1 Cu1 Cu1 57.04(4) . 7_665 ?
I1 Cu1 Cu1 57.04(4) . 10_646 ?
Cu1 Cu1 Cu1 59.999(1) 10_646 7_665 ?
P1 Cu1 I3 100.11(14) . 7_665 ?
P1 Cu1 I3 121.14(14) . . ?
P1 Cu1 I1 107.24(13) . . ?
P1 Cu1 Cu1 155.66(15) . 10_646 ?
P1 Cu1 Cu1 130.47(17) . 7_665 ?
C55 P4 Cu4 114.3(5) . . ?
C55 P4 Cu4 114.3(5) 10_646 . ?
C55 P4 Cu4 114.3(5) 7_665 . ?
C55 P4 C55 104.2(6) . 7_665 ?
C55 P4 C55 104.2(6) 7_665 10_646 ?
C55 P4 C55 104.2(6) . 10_646 ?
C19 P1 Cu1 119.4(6) . . ?
C19 P1 C31 104.1(7) . . ?
C19 P1 C25 101.4(7) . . ?
C31 P1 Cu1 108.6(5) . . ?
C25 P1 Cu1 117.1(6) . . ?
C25 P1 C31 104.5(8) . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 121.1(18) . . ?
C35 C36 H36 119.5 . . ?
C24 C19 P1 120.8(13) . . ?
C20 C19 P1 123.1(14) . . ?
C20 C19 C24 116.0(16) . . ?
C19 C24 H24 118.2 . . ?
C23 C24 C19 123.6(19) . . ?
C23 C24 H24 118.2 . . ?
C55 C60 H60 118.6 . . ?
C55 C60 C59 122.8(16) . . ?
C59 C60 H60 118.6 . . ?
C36 C31 P1 120.8(13) . . ?
C36 C31 C32 116.6(16) . . ?
C32 C31 P1 122.4(13) . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121(2) . . ?
C20 C21 H21 119.4 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122(2) . . ?
C27 C26 H26 118.8 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.5(17) . . ?
C34 C35 H35 120.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(19) . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 117.5(19) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C32 121(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120(2) . . ?
C30 C29 H29 119.8 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(19) . . ?
C21 C20 H20 118.8 . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.8(18) . . ?
C27 C28 H28 120.6 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C58 C57 C56 120.8(16) . . ?
C60 C55 P4 124.6(13) . . ?
C60 C55 C56 115.5(15) . . ?
C56 C55 P4 119.9(12) . . ?
C60 C59 H59 120.9 . . ?
C58 C59 C60 118.2(17) . . ?
C58 C59 H59 120.9 . . ?
C57 C56 C55 122.3(16) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.4(19) . . ?
C33 C34 H34 120.3 . . ?
C26 C25 P1 120.6(14) . . ?
C26 C25 C30 116.9(16) . . ?
C30 C25 P1 122.0(14) . . ?
C57 C58 C59 120.3(16) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(17) . . ?
C33 C32 H32 118.8 . . ?
C29 C30 H30 119.4 . . ?
C25 C30 C29 121.3(17) . . ?
C25 C30 H30 119.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27 119.9 . . ?

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
Cu4 P4 C55 C60 151.4(11) . . . . ?
Cu4 P4 C55 C56 -27.9(13) . . . . ?
Cu1 P1 C19 C24 30.3(15) . . . . ?
Cu1 P1 C19 C20 -153.7(12) . . . . ?
Cu1 P1 C31 C36 82.7(13) . . . . ?
Cu1 P1 C31 C32 -92.8(13) . . . . ?
Cu1 P1 C25 C26 -14.0(16) . . . . ?
Cu1 P1 C25 C30 174.4(16) . . . . ?
P4 C55 C56 C57 176.9(14) . . . . ?
P1 C19 C24 C23 171.4(14) . . . . ?
P1 C19 C20 C21 -174.3(16) . . . . ?
P1 C31 C32 C33 175.8(16) . . . . ?
P1 C25 C30 C29 176(2) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C36 C35 C34 C33 1(3) . . . . ?
C19 P1 C31 C36 -45.5(14) . . . . ?
C19 P1 C31 C32 139.0(13) . . . . ?
C19 P1 C25 C26 117.8(14) . . . . ?
C19 P1 C25 C30 -53.8(18) . . . . ?
C19 C24 C23 C22 3(3) . . . . ?
C24 C19 C20 C21 2(3) . . . . ?
C60 C55 C56 C57 -2(2) . . . . ?
C60 C59 C58 C57 0(3) . . . . ?
C31 P1 C19 C24 151.6(13) . . . . ?
C31 P1 C19 C20 -32.4(16) . . . . ?
C31 P1 C25 C26 -134.2(14) . . . . ?
C31 P1 C25 C30 54.2(19) . . . . ?
C31 C36 C35 C34 -1(3) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C26 C25 C30 C29 5(3) . . . . ?
C35 C36 C31 P1 -175.5(13) . . . . ?
C35 C36 C31 C32 0(2) . . . . ?
C22 C21 C20 C19 3(3) . . . . ?
C29 C28 C27 C26 1(3) . . . . ?
C20 C19 C24 C23 -5(2) . . . . ?
C20 C21 C22 C23 -4(3) . . . . ?
C28 C29 C30 C25 -4(4) . . . . ?
C55 P4 C55 C60 -83.1(10) 7_665 . . . ?
C55 P4 C55 C60 25.9(15) 10_646 . . . ?
C55 P4 C55 C56 97.6(16) 7_665 . . . ?
C55 P4 C55 C56 -153.4(13) 10_646 . . . ?
C55 C60 C59 C58 -1(3) . . . . ?
C59 C60 C55 P4 -177.4(13) . . . . ?
C59 C60 C55 C56 2(2) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C34 C33 C32 C31 0(3) . . . . ?
C25 P1 C19 C24 -100.1(14) . . . . ?
C25 P1 C19 C20 75.9(15) . . . . ?
C25 P1 C31 C36 -151.6(13) . . . . ?
C25 P1 C31 C32 33.0(15) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C58 C57 C56 C55 2(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C30 C29 C28 C27 1(4) . . . . ?
C27 C26 C25 P1 -174.5(15) . . . . ?
C27 C26 C25 C30 -3(3) . . . . ?

# end Validation Reply Form
_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.882
# start Validation Reply Form
_vrf_PLAT029_bh1-49_0p1gpa_600_170616 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.622 Why?  
RESPONSE: The xrd data were collected at 0.15GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
####################################################################### 
# 
# 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_bh1-49_1p57gpa_600_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1903863'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H60 Cu4 I4 P4'
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'
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'
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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   28.798(9)
_cell_length_b                   28.798(9)
_cell_length_c                   28.868(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23942(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.8760
_cell_measurement_theta_min      1.6490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.413
_diffrn_reflns_Laue_measured_fraction_max 0.413
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4458
_diffrn_reflns_point_group_measured_fraction_full 0.300
_diffrn_reflns_point_group_measured_fraction_max 0.299
_diffrn_reflns_theta_full        24.692
_diffrn_reflns_theta_max         24.692
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'RAXIS4++ image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.413
_diffrn_measured_fraction_theta_max 0.413
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -27.00  20.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118704000
_diffrn_orient_matrix_UB_12      -0.0087912000
_diffrn_orient_matrix_UB_13      -0.0200418000
_diffrn_orient_matrix_UB_21      -0.0070105000
_diffrn_orient_matrix_UB_22      0.0226534000
_diffrn_orient_matrix_UB_23      -0.0056231000
_diffrn_orient_matrix_UB_31      0.0204197000
_diffrn_orient_matrix_UB_32      0.0031621000
_diffrn_orient_matrix_UB_33      -0.0132874000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.361
_reflns_Friedel_fraction_full    0.170
_reflns_Friedel_fraction_max     0.170
_reflns_number_gt                2574
_reflns_number_total             3053
_reflns_odcompleteness_completeness 35.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 Flack x determined using 611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.085
_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)+(0.0798P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C19) = Uiso(C24) = Uiso(C23) = Uiso(C22) = Uiso(C21) = Uiso(C20)
Uiso(C13) = Uiso(C14) = Uiso(C15) = Uiso(C16) = Uiso(C17) = Uiso(C18)
Uiso(C67) = Uiso(C68) = Uiso(C69) = Uiso(C70) = Uiso(C71) = Uiso(C72)
Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40) = Uiso(C41) = Uiso(C42)
Uiso(C43) = Uiso(C48) = Uiso(C47) = Uiso(C46) = Uiso(C45) = Uiso(C44)
3.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C18(H18), C36(H36), C28(H28), C42(H42), C6(H6), C16(H16), C23(H23),
 C29(H29), C39(H39), C3(H3), C58(H58), C5(H5), C38(H38), C24(H24), C60(H60),
 C26(H26), C57(H57), C62(H62), C22(H22), C68(H68), C14(H14), C50(H50), C15(H15),
  C51(H51), C64(H64), C65(H65), C44(H44), C12(H12), C41(H41), C48(H48),
 C66(H66), C59(H59), C63(H63), C72(H72), C11(H11), C2(H2), C70(H70), C30(H30),
 C21(H21), C27(H27), C46(H46), C52(H52), C4(H4), C40(H40), C45(H45), C17(H17),
 C35(H35), C53(H53), C56(H56), C9(H9), C71(H71), C69(H69), C20(H20), C10(H10),
 C32(H32), C8(H8), C47(H47), C34(H34), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I4 I -1.41726(6) -1.25944(7) -0.58450(12) 0.0215(11) Uani 1 1 d . . . . .
I3 I -1.54030(6) -1.33273(6) -0.63505(12) 0.0219(11) Uani 1 1 d . . . . .
I2 I -1.49039(7) -1.21026(6) -0.70797(12) 0.0205(11) Uani 1 1 d . . . . .
I1 I -1.55581(7) -1.19422(7) -0.56927(13) 0.0252(11) Uani 1 1 d . . . . .
Cu2 Cu -1.47479(13) -1.19785(12) -0.6130(2) 0.030(2) Uani 1 1 d . . . . .
Cu4 Cu -1.46383(12) -1.28641(13) -0.6610(2) 0.0223(19) Uani 1 1 d . . . . .
Cu3 Cu -1.51164(14) -1.27534(13) -0.5729(2) 0.027(2) Uani 1 1 d . . . . .
Cu1 Cu -1.55257(12) -1.23824(14) -0.6509(2) 0.031(2) Uani 1 1 d . . . . .
P4 P -1.4185(2) -1.3316(3) -0.7057(5) 0.014(4) Uani 1 1 d . . . . .
P1 P -1.4521(3) -1.1236(2) -0.6181(5) 0.019(4) Uani 1 1 d . . . . .
P3 P -1.6265(2) -1.2436(3) -0.6732(5) 0.021(4) Uani 1 1 d . . . . .
P2 P -1.5070(2) -1.2980(3) -0.4979(5) 0.020(4) Uani 1 1 d . . . . .
C54 C -1.5344(9) -1.0730(9) -0.6185(19) 0.021(8) Uiso 1 1 d . . . . .
H54 H -1.5352 -1.0746 -0.5863 0.025 Uiso 1 1 calc R . . . .
C18 C -1.6752(10) -1.2453(12) -0.5923(18) 0.029(4) Uiso 1 1 d . . . . .
H18 H -1.6725 -1.2131 -0.5934 0.034 Uiso 1 1 calc R . . . .
C36 C -1.5046(10) -1.2156(10) -0.4476(16) 0.017(8) Uiso 1 1 d . . . . .
H36 H -1.5366 -1.2145 -0.4523 0.021 Uiso 1 1 calc R . . . .
C7 C -1.6388(10) -1.2751(10) -0.7258(17) 0.015(8) Uiso 1 1 d . . . . .
C28 C -1.4324(9) -1.4319(10) -0.4661(18) 0.014(8) Uiso 1 1 d . . . . .
H28 H -1.4188 -1.4607 -0.4607 0.016 Uiso 1 1 calc R . . . .
C42 C -1.4231(10) -1.1131(11) -0.5255(18) 0.021(3) Uiso 1 1 d . . . . .
H42 H -1.4226 -1.1453 -0.5238 0.025 Uiso 1 1 calc R . . . .
C6 C -1.6375(11) -1.1533(10) -0.7054(18) 0.026(9) Uiso 1 1 d . . . . .
H6 H -1.6063 -1.1559 -0.7130 0.032 Uiso 1 1 calc R . . . .
C16 C -1.7021(11) -1.3142(11) -0.5560(19) 0.029(4) Uiso 1 1 d . . . . .
H16 H -1.7163 -1.3297 -0.5316 0.034 Uiso 1 1 calc R . . . .
C23 C -1.6368(11) -1.3428(10) -0.463(2) 0.022(3) Uiso 1 1 d . . . . .
H23 H -1.6622 -1.3566 -0.4770 0.026 Uiso 1 1 calc R . . . .
C29 C -1.4432(13) -1.4042(13) -0.424(2) 0.055(13) Uiso 1 1 d . . . . .
H29 H -1.4367 -1.4127 -0.3932 0.066 Uiso 1 1 calc R . . . .
C39 C -1.4307(10) -1.0180(11) -0.5262(17) 0.021(3) Uiso 1 1 d . . . . .
H39 H -1.4327 -0.9858 -0.5267 0.025 Uiso 1 1 calc R . . . .
C3 C -1.7322(11) -1.1533(10) -0.6930(17) 0.024(9) Uiso 1 1 d . . . . .
H3 H -1.7639 -1.1521 -0.6871 0.029 Uiso 1 1 calc R . . . .
C58 C -1.4381(11) -1.4839(12) -0.675(2) 0.034(10) Uiso 1 1 d . . . . .
H58 H -1.4428 -1.5151 -0.6683 0.041 Uiso 1 1 calc R . . . .
C5 C -1.6607(9) -1.1141(9) -0.7181(16) 0.011(8) Uiso 1 1 d . . . . .
H5 H -1.6448 -1.0875 -0.7272 0.014 Uiso 1 1 calc R . . . .
C49 C -1.4974(10) -1.0910(10) -0.643(2) 0.022(9) Uiso 1 1 d . . . . .
C38 C -1.4452(10) -1.0438(10) -0.5670(17) 0.021(3) Uiso 1 1 d . . . . .
H38 H -1.4575 -1.0291 -0.5929 0.025 Uiso 1 1 calc R . . . .
C24 C -1.5979(10) -1.3269(10) -0.4894(18) 0.022(3) Uiso 1 1 d . . . . .
H24 H -1.5983 -1.3283 -0.5216 0.026 Uiso 1 1 calc R . . . .
C60 C -1.4141(10) -1.4270(10) -0.7278(17) 0.021(8) Uiso 1 1 d . . . . .
H60 H -1.4015 -1.4190 -0.7563 0.025 Uiso 1 1 calc R . . . .
C26 C -1.4617(10) -1.3789(11) -0.5190(18) 0.027(9) Uiso 1 1 d . . . . .
H26 H -1.4685 -1.3703 -0.5493 0.032 Uiso 1 1 calc R . . . .
C57 C -1.4458(10) -1.4533(10) -0.6403(18) 0.031(10) Uiso 1 1 d . . . . .
H57 H -1.4565 -1.4632 -0.6116 0.037 Uiso 1 1 calc R . . . .
C62 C -1.3228(10) -1.3523(11) -0.7092(18) 0.023(9) Uiso 1 1 d . . . . .
H62 H -1.3309 -1.3817 -0.7200 0.027 Uiso 1 1 calc R . . . .
C22 C -1.6359(11) -1.3375(10) -0.4175(19) 0.022(3) Uiso 1 1 d . . . . .
H22 H -1.6616 -1.3478 -0.4009 0.026 Uiso 1 1 calc R . . . .
C68 C -1.3979(11) -1.3350(10) -0.8035(19) 0.024(4) Uiso 1 1 d . . . . .
H68 H -1.3687 -1.3464 -0.7960 0.029 Uiso 1 1 calc R . . . .
C14 C -1.6644(11) -1.3175(10) -0.6302(17) 0.029(4) Uiso 1 1 d . . . . .
H14 H -1.6549 -1.3350 -0.6555 0.034 Uiso 1 1 calc R . . . .
C50 C -1.4978(10) -1.0874(10) -0.6909(19) 0.021(9) Uiso 1 1 d . . . . .
H50 H -1.4741 -1.1010 -0.7081 0.025 Uiso 1 1 calc R . . . .
C15 C -1.6886(11) -1.3389(12) -0.5886(19) 0.029(4) Uiso 1 1 d . . . . .
H15 H -1.6933 -1.3708 -0.5876 0.034 Uiso 1 1 calc R . . . .
C25 C -1.4736(9) -1.3503(9) -0.4851(17) 0.007(7) Uiso 1 1 d . . . . .
C51 C -1.5344(11) -1.0627(11) -0.714(2) 0.037(10) Uiso 1 1 d . . . . .
H51 H -1.5328 -1.0581 -0.7463 0.044 Uiso 1 1 calc R . . . .
C19 C -1.5596(10) -1.3095(10) -0.466(2) 0.022(3) Uiso 1 1 d . . . . .
C64 C -1.2644(11) -1.2995(10) -0.6859(17) 0.021(8) Uiso 1 1 d . . . . .
H64 H -1.2332 -1.2936 -0.6798 0.026 Uiso 1 1 calc R . . . .
C43 C -1.4025(11) -1.1104(11) -0.6543(19) 0.028(4) Uiso 1 1 d . . . . .
C65 C -1.2966(9) -1.2643(10) -0.6795(16) 0.018(8) Uiso 1 1 d . . . . .
H65 H -1.2875 -1.2351 -0.6694 0.021 Uiso 1 1 calc R . . . .
C44 C -1.3714(11) -1.1435(11) -0.6644(19) 0.028(4) Uiso 1 1 d . . . . .
H44 H -1.3770 -1.1736 -0.6542 0.034 Uiso 1 1 calc R . . . .
C12 C -1.6063(11) -1.2906(11) -0.7525(19) 0.026(9) Uiso 1 1 d . . . . .
H12 H -1.5758 -1.2901 -0.7418 0.031 Uiso 1 1 calc R . . . .
C41 C -1.4071(10) -1.0862(10) -0.4879(17) 0.021(3) Uiso 1 1 d . . . . .
H41 H -1.3915 -1.1011 -0.4640 0.025 Uiso 1 1 calc R . . . .
C48 C -1.3887(11) -1.0660(11) -0.6601(18) 0.028(4) Uiso 1 1 d . . . . .
H48 H -1.4079 -1.0420 -0.6503 0.034 Uiso 1 1 calc R . . . .
C55 C -1.4232(9) -1.3928(9) -0.6943(17) 0.013(8) Uiso 1 1 d . . . . .
C61 C -1.3559(9) -1.3207(9) -0.7022(17) 0.015(8) Uiso 1 1 d . . . . .
C66 C -1.3441(11) -1.2747(11) -0.6892(19) 0.030(9) Uiso 1 1 d . . . . .
H66 H -1.3668 -1.2518 -0.6870 0.036 Uiso 1 1 calc R . . . .
C67 C -1.4305(11) -1.3277(10) -0.7676(19) 0.024(4) Uiso 1 1 d . . . . .
C59 C -1.4244(10) -1.4729(10) -0.7176(18) 0.021(9) Uiso 1 1 d . . . . .
H59 H -1.4218 -1.4958 -0.7402 0.025 Uiso 1 1 calc R . . . .
C63 C -1.2769(10) -1.3421(10) -0.7008(17) 0.022(9) Uiso 1 1 d . . . . .
H63 H -1.2544 -1.3648 -0.7053 0.026 Uiso 1 1 calc R . . . .
C72 C -1.4730(11) -1.3136(10) -0.7835(19) 0.024(4) Uiso 1 1 d . . . . .
H72 H -1.4957 -1.3102 -0.7608 0.029 Uiso 1 1 calc R . . . .
C11 C -1.6159(13) -1.3095(12) -0.800(2) 0.041(11) Uiso 1 1 d . . . . .
H11 H -1.5926 -1.3145 -0.8219 0.049 Uiso 1 1 calc R . . . .
C13 C -1.6578(11) -1.2707(11) -0.628(2) 0.029(4) Uiso 1 1 d . . . . .
C2 C -1.7068(9) -1.1913(10) -0.6790(17) 0.018(8) Uiso 1 1 d . . . . .
H2 H -1.7220 -1.2177 -0.6682 0.022 Uiso 1 1 calc R . . . .
C70 C -1.4527(9) -1.3096(10) -0.8631(19) 0.024(4) Uiso 1 1 d . . . . .
H70 H -1.4604 -1.3027 -0.8937 0.029 Uiso 1 1 calc R . . . .
C1 C -1.6591(9) -1.1904(9) -0.6809(15) 0.007(7) Uiso 1 1 d . . . . .
C30 C -1.4655(12) -1.3620(13) -0.439(2) 0.049(12) Uiso 1 1 d . . . . .
H30 H -1.4752 -1.3412 -0.4159 0.059 Uiso 1 1 calc R . . . .
C21 C -1.5999(10) -1.3176(10) -0.3925(18) 0.022(3) Uiso 1 1 d . . . . .
H21 H -1.6017 -1.3122 -0.3608 0.026 Uiso 1 1 calc R . . . .
C27 C -1.4395(13) -1.4210(13) -0.512(2) 0.050(12) Uiso 1 1 d . . . . .
H27 H -1.4303 -1.4403 -0.5359 0.060 Uiso 1 1 calc R . . . .
C46 C -1.3190(11) -1.0902(10) -0.6949(19) 0.028(4) Uiso 1 1 d . . . . .
H46 H -1.2909 -1.0828 -0.7091 0.034 Uiso 1 1 calc R . . . .
C52 C -1.5695(11) -1.0471(10) -0.691(2) 0.027(9) Uiso 1 1 d . . . . .
H52 H -1.5934 -1.0324 -0.7072 0.032 Uiso 1 1 calc R . . . .
C4 C -1.7098(11) -1.1152(11) -0.7170(19) 0.033(10) Uiso 1 1 d . . . . .
H4 H -1.7272 -1.0921 -0.7312 0.039 Uiso 1 1 calc R . . . .
C40 C -1.4133(10) -1.0406(10) -0.4848(17) 0.021(3) Uiso 1 1 d . . . . .
H40 H -1.4068 -1.0242 -0.4579 0.025 Uiso 1 1 calc R . . . .
C45 C -1.3299(11) -1.1343(11) -0.6902(18) 0.028(4) Uiso 1 1 d . . . . .
H45 H -1.3119 -1.1580 -0.7027 0.034 Uiso 1 1 calc R . . . .
C17 C -1.6986(10) -1.2672(10) -0.5518(18) 0.029(4) Uiso 1 1 d . . . . .
H17 H -1.7096 -1.2506 -0.5264 0.034 Uiso 1 1 calc R . . . .
C31 C -1.4797(10) -1.2539(10) -0.4609(18) 0.023(8) Uiso 1 1 d . . . . .
C35 C -1.4820(11) -1.1787(11) -0.427(2) 0.035(10) Uiso 1 1 d . . . . .
H35 H -1.4983 -1.1524 -0.4178 0.042 Uiso 1 1 calc R . . . .
C53 C -1.5732(9) -1.0510(9) -0.6451(19) 0.014(8) Uiso 1 1 d . . . . .
H53 H -1.5995 -1.0401 -0.6298 0.017 Uiso 1 1 calc R . . . .
C56 C -1.4368(9) -1.4056(10) -0.6490(17) 0.017(8) Uiso 1 1 d . . . . .
H56 H -1.4398 -1.3835 -0.6258 0.021 Uiso 1 1 calc R . . . .
C9 C -1.6953(12) -1.3057(12) -0.7825(19) 0.036(10) Uiso 1 1 d . . . . .
H9 H -1.7257 -1.3086 -0.7929 0.043 Uiso 1 1 calc R . . . .
C71 C -1.4859(11) -1.3046(10) -0.8235(19) 0.024(4) Uiso 1 1 d . . . . .
H71 H -1.5162 -1.2948 -0.8289 0.029 Uiso 1 1 calc R . . . .
C69 C -1.4078(11) -1.3260(10) -0.8490(19) 0.024(4) Uiso 1 1 d . . . . .
H69 H -1.3849 -1.3306 -0.8712 0.029 Uiso 1 1 calc R . . . .
C20 C -1.5599(11) -1.3061(10) -0.419(2) 0.022(3) Uiso 1 1 d . . . . .
H20 H -1.5333 -1.2960 -0.4043 0.026 Uiso 1 1 calc R . . . .
C10 C -1.6609(13) -1.3184(13) -0.809(2) 0.053(13) Uiso 1 1 d . . . . .
H10 H -1.6679 -1.3350 -0.8356 0.064 Uiso 1 1 calc R . . . .
C32 C -1.4322(9) -1.2530(9) -0.4607(16) 0.011(7) Uiso 1 1 d . . . . .
H32 H -1.4151 -1.2758 -0.4759 0.013 Uiso 1 1 calc R . . . .
C8 C -1.6856(15) -1.2865(14) -0.736(2) 0.065(14) Uiso 1 1 d . . . . .
H8 H -1.7092 -1.2822 -0.7143 0.078 Uiso 1 1 calc R . . . .
C47 C -1.3461(11) -1.0555(11) -0.6806(19) 0.028(4) Uiso 1 1 d . . . . .
H47 H -1.3367 -1.0248 -0.6841 0.034 Uiso 1 1 calc R . . . .
C34 C -1.4363(11) -1.1816(11) -0.4208(19) 0.030(10) Uiso 1 1 d . . . . .
H34 H -1.4216 -1.1580 -0.4043 0.036 Uiso 1 1 calc R . . . .
C33 C -1.4101(11) -1.2168(10) -0.4371(18) 0.022(8) Uiso 1 1 d . . . . .
H33 H -1.3781 -1.2170 -0.4327 0.027 Uiso 1 1 calc R . . . .
C37 C -1.4396(10) -1.0915(10) -0.5650(18) 0.021(3) Uiso 1 1 d . . . . .


_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
I4 Cu2 2.563(4) . ?
I4 Cu4 2.699(6) . ?
I4 Cu3 2.777(5) . ?
I3 Cu4 2.682(4) . ?
I3 Cu3 2.575(6) . ?
I3 Cu1 2.782(5) . ?
I2 Cu2 2.801(8) . ?
I2 Cu4 2.689(5) . ?
I2 Cu1 2.564(6) . ?
I1 Cu2 2.655(5) . ?
I1 Cu3 2.662(4) . ?
I1 Cu1 2.677(7) . ?
Cu2 Cu4 2.920(6) . ?
Cu2 Cu3 2.728(6) . ?
Cu2 Cu1 2.751(6) . ?
Cu2 P1 2.240(8) . ?
Cu4 Cu3 2.910(9) . ?
Cu4 Cu1 2.922(5) . ?
Cu4 P4 2.249(11) . ?
Cu3 Cu1 2.756(8) . ?
Cu3 P2 2.266(16) . ?
Cu1 P3 2.229(9) . ?
P4 C55 1.80(3) . ?
P4 C61 1.83(3) . ?
P4 C67 1.82(5) . ?
P1 C49 1.76(4) . ?
P1 C43 1.81(4) . ?
P1 C37 1.83(5) . ?
P3 C7 1.81(5) . ?
P3 C13 1.78(5) . ?
P3 C1 1.81(3) . ?
P2 C25 1.82(3) . ?
P2 C19 1.80(4) . ?
P2 C31 1.84(4) . ?
C54 H54 0.9300 . ?
C54 C49 1.38(5) . ?
C54 C53 1.50(5) . ?
C18 H18 0.9300 . ?
C18 C13 1.35(6) . ?
C18 C17 1.49(6) . ?
C36 H36 0.9300 . ?
C36 C31 1.37(4) . ?
C36 C35 1.38(5) . ?
C7 C12 1.29(5) . ?
C7 C8 1.42(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.49(7) . ?
C28 C27 1.37(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.41(6) . ?
C42 C37 1.38(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.36(4) . ?
C6 C1 1.42(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.24(6) . ?
C16 C17 1.36(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.44(5) . ?
C23 C22 1.31(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.44(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.45(6) . ?
C39 C40 1.45(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.38(4) . ?
C3 C4 1.45(5) . ?
C58 H58 0.9300 . ?
C58 C57 1.35(6) . ?
C58 C59 1.33(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.41(4) . ?
C49 C50 1.38(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.38(4) . ?
C24 H24 0.9300 . ?
C24 C19 1.39(5) . ?
C60 H60 0.9300 . ?
C60 C55 1.41(6) . ?
C60 C59 1.39(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.33(6) . ?
C26 C27 1.38(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.42(4) . ?
C62 H62 0.9300 . ?
C62 C61 1.33(4) . ?
C62 C63 1.38(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.39(5) . ?
C68 H68 0.9300 . ?
C68 C67 1.41(6) . ?
C68 C69 1.37(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.52(6) . ?
C14 C13 1.36(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.44(5) . ?
C15 H15 0.9300 . ?
C25 C30 1.41(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.30(6) . ?
C19 C20 1.35(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.39(4) . ?
C64 C63 1.35(4) . ?
C43 C44 1.34(4) . ?
C43 C48 1.35(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.43(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.43(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.51(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.33(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.39(5) . ?
C55 C56 1.41(6) . ?
C61 C66 1.42(4) . ?
C66 H66 0.9300 . ?
C67 C72 1.37(5) . ?
C59 H59 0.9300 . ?
C63 H63 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.24(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.34(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.37(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.50(6) . ?
C70 C69 1.44(5) . ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.43(5) . ?
C27 H27 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.32(4) . ?
C46 C47 1.33(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.34(6) . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C45 H45 0.9300 . ?
C17 H17 0.9300 . ?
C31 C32 1.37(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.33(4) . ?
C53 H53 0.9300 . ?
C56 H56 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.30(6) . ?
C9 C8 1.48(8) . ?
C71 H71 0.9300 . ?
C69 H69 0.9300 . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.40(5) . ?
C8 H8 0.9300 . ?
C47 H47 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.35(5) . ?
C33 H33 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
Cu2 I4 Cu4 67.36(16) . . ?
Cu2 I4 Cu3 61.31(13) . . ?
Cu4 I4 Cu3 64.18(18) . . ?
Cu4 I3 Cu1 64.64(12) . . ?
Cu3 I3 Cu4 67.19(18) . . ?
Cu3 I3 Cu1 61.79(17) . . ?
Cu4 I2 Cu2 64.23(16) . . ?
Cu1 I2 Cu2 61.50(18) . . ?
Cu1 I2 Cu4 67.57(15) . . ?
Cu2 I1 Cu3 61.75(14) . . ?
Cu2 I1 Cu1 62.11(16) . . ?
Cu3 I1 Cu1 62.15(18) . . ?
I4 Cu2 I2 109.25(19) . . ?
I4 Cu2 I1 116.3(2) . . ?
I4 Cu2 Cu4 58.54(14) . . ?
I4 Cu2 Cu3 63.21(14) . . ?
I4 Cu2 Cu1 111.19(16) . . ?
I2 Cu2 Cu4 56.02(17) . . ?
I1 Cu2 I2 109.25(17) . . ?
I1 Cu2 Cu4 110.81(15) . . ?
I1 Cu2 Cu3 59.26(14) . . ?
I1 Cu2 Cu1 59.34(15) . . ?
Cu3 Cu2 I2 104.38(19) . . ?
Cu3 Cu2 Cu4 61.90(18) . . ?
Cu3 Cu2 Cu1 60.39(17) . . ?
Cu1 Cu2 I2 55.00(18) . . ?
Cu1 Cu2 Cu4 61.96(16) . . ?
P1 Cu2 I4 119.5(3) . . ?
P1 Cu2 I2 96.0(4) . . ?
P1 Cu2 I1 104.5(3) . . ?
P1 Cu2 Cu4 140.4(4) . . ?
P1 Cu2 Cu3 157.2(5) . . ?
P1 Cu2 Cu1 128.0(3) . . ?
I4 Cu4 Cu2 54.10(15) . . ?
I4 Cu4 Cu3 59.20(17) . . ?
I4 Cu4 Cu1 102.5(2) . . ?
I3 Cu4 I4 108.8(2) . . ?
I3 Cu4 I2 108.24(14) . . ?
I3 Cu4 Cu2 102.29(18) . . ?
I3 Cu4 Cu3 54.65(15) . . ?
I3 Cu4 Cu1 59.33(12) . . ?
I2 Cu4 I4 108.61(16) . . ?
I2 Cu4 Cu2 59.75(16) . . ?
I2 Cu4 Cu3 102.51(17) . . ?
I2 Cu4 Cu1 54.18(14) . . ?
Cu2 Cu4 Cu1 56.17(15) . . ?
Cu3 Cu4 Cu2 55.81(17) . . ?
Cu3 Cu4 Cu1 56.40(18) . . ?
P4 Cu4 I4 110.3(3) . . ?
P4 Cu4 I3 110.4(2) . . ?
P4 Cu4 I2 110.4(4) . . ?
P4 Cu4 Cu2 147.2(3) . . ?
P4 Cu4 Cu3 147.0(3) . . ?
P4 Cu4 Cu1 147.1(4) . . ?
I4 Cu3 Cu4 56.61(15) . . ?
I3 Cu3 I4 109.6(2) . . ?
I3 Cu3 I1 116.0(2) . . ?
I3 Cu3 Cu2 110.8(3) . . ?
I3 Cu3 Cu4 58.17(17) . . ?
I3 Cu3 Cu1 62.81(19) . . ?
I1 Cu3 I4 109.13(14) . . ?
I1 Cu3 Cu2 59.00(13) . . ?
I1 Cu3 Cu4 110.9(2) . . ?
I1 Cu3 Cu1 59.19(17) . . ?
Cu2 Cu3 I4 55.48(12) . . ?
Cu2 Cu3 Cu4 62.28(18) . . ?
Cu2 Cu3 Cu1 60.20(17) . . ?
Cu1 Cu3 I4 104.9(2) . . ?
Cu1 Cu3 Cu4 62.0(2) . . ?
P2 Cu3 I4 96.0(3) . . ?
P2 Cu3 I3 119.9(3) . . ?
P2 Cu3 I1 104.1(3) . . ?
P2 Cu3 Cu2 128.2(3) . . ?
P2 Cu3 Cu4 140.9(3) . . ?
P2 Cu3 Cu1 156.5(3) . . ?
I3 Cu1 Cu4 56.02(12) . . ?
I2 Cu1 I3 108.93(18) . . ?
I2 Cu1 I1 116.18(17) . . ?
I2 Cu1 Cu2 63.50(18) . . ?
I2 Cu1 Cu4 58.25(15) . . ?
I2 Cu1 Cu3 110.36(18) . . ?
I1 Cu1 I3 108.8(2) . . ?
I1 Cu1 Cu2 58.55(17) . . ?
I1 Cu1 Cu4 110.1(2) . . ?
I1 Cu1 Cu3 58.66(18) . . ?
Cu2 Cu1 I3 104.18(17) . . ?
Cu2 Cu1 Cu4 61.87(15) . . ?
Cu2 Cu1 Cu3 59.40(18) . . ?
Cu3 Cu1 I3 55.41(15) . . ?
Cu3 Cu1 Cu4 61.57(19) . . ?
P3 Cu1 I3 95.8(3) . . ?
P3 Cu1 I2 120.2(4) . . ?
P3 Cu1 I1 104.7(4) . . ?
P3 Cu1 Cu2 157.2(3) . . ?
P3 Cu1 Cu4 140.6(4) . . ?
P3 Cu1 Cu3 128.1(4) . . ?
C55 P4 Cu4 114.8(14) . . ?
C55 P4 C61 103.4(13) . . ?
C55 P4 C67 103.1(18) . . ?
C61 P4 Cu4 116.1(13) . . ?
C67 P4 Cu4 114.6(11) . . ?
C67 P4 C61 103.2(19) . . ?
C49 P1 Cu2 108.6(11) . . ?
C49 P1 C43 104(2) . . ?
C49 P1 C37 102.7(19) . . ?
C43 P1 Cu2 118.0(11) . . ?
C43 P1 C37 102.9(18) . . ?
C37 P1 Cu2 119.0(14) . . ?
C7 P3 Cu1 117.8(11) . . ?
C7 P3 C1 102.7(17) . . ?
C13 P3 Cu1 107.6(16) . . ?
C13 P3 C7 107.6(19) . . ?
C13 P3 C1 101.5(17) . . ?
C1 P3 Cu1 118.2(9) . . ?
C25 P2 Cu3 117.6(16) . . ?
C25 P2 C31 103.1(16) . . ?
C19 P2 Cu3 119.6(17) . . ?
C19 P2 C25 100.8(16) . . ?
C19 P2 C31 101(2) . . ?
C31 P2 Cu3 112.4(15) . . ?
C49 C54 H54 121.0 . . ?
C49 C54 C53 118(5) . . ?
C53 C54 H54 121.0 . . ?
C13 C18 H18 119.0 . . ?
C13 C18 C17 122(4) . . ?
C17 C18 H18 119.0 . . ?
C31 C36 H36 120.2 . . ?
C31 C36 C35 120(3) . . ?
C35 C36 H36 120.2 . . ?
C12 C7 P3 122(3) . . ?
C12 C7 C8 119(4) . . ?
C8 C7 P3 119(3) . . ?
C29 C28 H28 115.3 . . ?
C27 C28 H28 115.3 . . ?
C27 C28 C29 129(4) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120(3) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C1 123(3) . . ?
C1 C6 H6 118.6 . . ?
C15 C16 H16 116.1 . . ?
C15 C16 C17 128(5) . . ?
C17 C16 H16 116.1 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 119(4) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 C28 107(5) . . ?
C30 C29 H29 126.3 . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C40 C39 C38 123(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120(3) . . ?
C4 C3 H3 119.9 . . ?
C57 C58 H58 117.3 . . ?
C59 C58 H58 117.3 . . ?
C59 C58 C57 125(4) . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C4 118(3) . . ?
C4 C5 H5 121.2 . . ?
C54 C49 P1 124(4) . . ?
C54 C49 C50 119(4) . . ?
C50 C49 P1 117(3) . . ?
C39 C38 H38 121.9 . . ?
C37 C38 C39 116(4) . . ?
C37 C38 H38 121.9 . . ?
C23 C24 H24 120.9 . . ?
C19 C24 C23 118(5) . . ?
C19 C24 H24 120.9 . . ?
C55 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C55 119(4) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123(5) . . ?
C27 C26 H26 118.3 . . ?
C58 C57 H57 121.0 . . ?
C58 C57 C56 118(5) . . ?
C56 C57 H57 121.0 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 121(3) . . ?
C63 C62 H62 119.6 . . ?
C23 C22 H22 117.3 . . ?
C23 C22 C21 125(4) . . ?
C21 C22 H22 117.3 . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C69 C68 C67 123(4) . . ?
C15 C14 H14 122.5 . . ?
C13 C14 H14 122.5 . . ?
C13 C14 C15 115(4) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121(4) . . ?
C51 C50 H50 119.5 . . ?
C16 C15 C14 121(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C26 C25 P2 120(4) . . ?
C26 C25 C30 121(3) . . ?
C30 C25 P2 119(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 120(5) . . ?
C52 C51 H51 120.1 . . ?
C24 C19 P2 119(4) . . ?
C20 C19 P2 120(3) . . ?
C20 C19 C24 121(4) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 122(3) . . ?
C44 C43 P1 120(3) . . ?
C44 C43 C48 117(3) . . ?
C48 C43 P1 120(3) . . ?
C64 C65 H65 121.2 . . ?
C64 C65 C66 118(3) . . ?
C66 C65 H65 121.2 . . ?
C43 C44 H44 118.7 . . ?
C43 C44 C45 123(3) . . ?
C45 C44 H44 118.7 . . ?
C7 C12 H12 118.8 . . ?
C7 C12 C11 122(4) . . ?
C11 C12 H12 118.8 . . ?
C42 C41 H41 118.3 . . ?
C40 C41 C42 123(4) . . ?
C40 C41 H41 118.3 . . ?
C43 C48 H48 119.4 . . ?
C43 C48 C47 121(3) . . ?
C47 C48 H48 119.4 . . ?
C60 C55 P4 123(4) . . ?
C60 C55 C56 120(3) . . ?
C56 C55 P4 116(3) . . ?
C62 C61 P4 125(2) . . ?
C62 C61 C66 121(3) . . ?
C66 C61 P4 114(2) . . ?
C65 C66 H66 120.8 . . ?
C61 C66 C65 118(3) . . ?
C61 C66 H66 120.8 . . ?
C68 C67 P4 126(3) . . ?
C72 C67 P4 121(3) . . ?
C72 C67 C68 113(5) . . ?
C58 C59 C60 119(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 121(3) . . ?
C64 C63 H63 119.7 . . ?
C67 C72 H72 115.0 . . ?
C71 C72 C67 130(5) . . ?
C71 C72 H72 115.0 . . ?
C12 C11 H11 122.7 . . ?
C10 C11 C12 115(4) . . ?
C10 C11 H11 122.7 . . ?
C18 C13 P3 121(3) . . ?
C18 C13 C14 122(4) . . ?
C14 C13 P3 118(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120(3) . . ?
C1 C2 H2 119.9 . . ?
C71 C70 H70 123.6 . . ?
C69 C70 H70 123.6 . . ?
C69 C70 C71 113(4) . . ?
C6 C1 P3 118(2) . . ?
C2 C1 P3 120(2) . . ?
C2 C1 C6 118(3) . . ?
C29 C30 H30 117.9 . . ?
C25 C30 C29 124(5) . . ?
C25 C30 H30 117.9 . . ?
C22 C21 H21 122.7 . . ?
C22 C21 C20 115(5) . . ?
C20 C21 H21 122.7 . . ?
C28 C27 C26 114(5) . . ?
C28 C27 H27 122.8 . . ?
C26 C27 H27 122.8 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123(4) . . ?
C47 C46 H46 118.3 . . ?
C51 C52 H52 118.4 . . ?
C51 C52 C53 123(4) . . ?
C53 C52 H52 118.4 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118(3) . . ?
C5 C4 H4 120.8 . . ?
C39 C40 H40 122.1 . . ?
C41 C40 C39 116(4) . . ?
C41 C40 H40 122.1 . . ?
C44 C45 H45 122.2 . . ?
C46 C45 C44 116(3) . . ?
C46 C45 H45 122.2 . . ?
C18 C17 H17 123.7 . . ?
C16 C17 C18 113(4) . . ?
C16 C17 H17 123.7 . . ?
C36 C31 P2 120(3) . . ?
C32 C31 P2 116(3) . . ?
C32 C31 C36 120(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118(3) . . ?
C34 C35 H35 120.8 . . ?
C54 C53 H53 120.4 . . ?
C52 C53 C54 119(4) . . ?
C52 C53 H53 120.4 . . ?
C57 C56 H56 121.1 . . ?
C55 C56 C57 118(4) . . ?
C55 C56 H56 121.1 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119(4) . . ?
C8 C9 H9 120.3 . . ?
C72 C71 C70 120(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C68 C69 C70 122(4) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C19 C20 C21 122(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C11 C10 H10 117.6 . . ?
C9 C10 C11 125(5) . . ?
C9 C10 H10 117.6 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118(3) . . ?
C33 C32 H32 120.9 . . ?
C7 C8 C9 117(5) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C48 C47 H47 120.6 . . ?
C46 C47 C48 119(3) . . ?
C46 C47 H47 120.6 . . ?
C35 C34 H34 118.2 . . ?
C35 C34 C33 124(4) . . ?
C33 C34 H34 118.2 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118(3) . . ?
C34 C33 H33 120.8 . . ?
C42 C37 P1 122(3) . . ?
C42 C37 C38 121(4) . . ?
C38 C37 P1 116(4) . . ?

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
Cu2 P1 C49 C54 84(3) . . . . ?
Cu2 P1 C49 C50 -89(2) . . . . ?
Cu2 P1 C43 C44 -22(4) . . . . ?
Cu2 P1 C43 C48 177(3) . . . . ?
Cu2 P1 C37 C42 30(3) . . . . ?
Cu2 P1 C37 C38 -153(2) . . . . ?
Cu4 P4 C55 C60 153(2) . . . . ?
Cu4 P4 C55 C56 -27(3) . . . . ?
Cu4 P4 C61 C62 151(4) . . . . ?
Cu4 P4 C61 C66 -26(4) . . . . ?
Cu4 P4 C67 C68 151(2) . . . . ?
Cu4 P4 C67 C72 -24(3) . . . . ?
Cu3 P2 C25 C26 -15(3) . . . . ?
Cu3 P2 C25 C30 172(2) . . . . ?
Cu3 P2 C19 C24 32(3) . . . . ?
Cu3 P2 C19 C20 -155(2) . . . . ?
Cu3 P2 C31 C36 77(4) . . . . ?
Cu3 P2 C31 C32 -82(3) . . . . ?
Cu1 P3 C7 C12 -6(4) . . . . ?
Cu1 P3 C7 C8 168(3) . . . . ?
Cu1 P3 C13 C18 86(4) . . . . ?
Cu1 P3 C13 C14 -95(3) . . . . ?
Cu1 P3 C1 C6 45(4) . . . . ?
Cu1 P3 C1 C2 -158(3) . . . . ?
P4 C55 C56 C57 173(2) . . . . ?
P4 C61 C66 C65 172(4) . . . . ?
P4 C67 C72 C71 172(3) . . . . ?
P1 C49 C50 C51 178(2) . . . . ?
P1 C43 C44 C45 -176(4) . . . . ?
P1 C43 C48 C47 168(4) . . . . ?
P3 C7 C12 C11 -169(3) . . . . ?
P3 C7 C8 C9 171(3) . . . . ?
P2 C25 C30 C29 175(3) . . . . ?
P2 C19 C20 C21 -176(2) . . . . ?
P2 C31 C32 C33 173(3) . . . . ?
C54 C49 C50 C51 4(5) . . . . ?
C36 C31 C32 C33 14(7) . . . . ?
C36 C35 C34 C33 6(8) . . . . ?
C7 P3 C13 C18 -146(4) . . . . ?
C7 P3 C13 C14 33(3) . . . . ?
C7 P3 C1 C6 -86(3) . . . . ?
C7 P3 C1 C2 71(4) . . . . ?
C7 C12 C11 C10 -14(6) . . . . ?
C28 C29 C30 C25 -1(5) . . . . ?
C42 C41 C40 C39 -10(5) . . . . ?
C6 C5 C4 C3 14(7) . . . . ?
C23 C24 C19 P2 170(2) . . . . ?
C23 C24 C19 C20 -2(4) . . . . ?
C23 C22 C21 C20 -5(5) . . . . ?
C29 C28 C27 C26 -3(5) . . . . ?
C39 C38 C37 P1 -174(3) . . . . ?
C39 C38 C37 C42 3(5) . . . . ?
C3 C2 C1 P3 -168(3) . . . . ?
C3 C2 C1 C6 -12(6) . . . . ?
C58 C57 C56 C55 4(5) . . . . ?
C5 C6 C1 P3 172(3) . . . . ?
C5 C6 C1 C2 15(6) . . . . ?
C49 P1 C43 C44 -143(4) . . . . ?
C49 P1 C43 C48 57(4) . . . . ?
C49 P1 C37 C42 150(3) . . . . ?
C49 P1 C37 C38 -33(3) . . . . ?
C49 C54 C53 C52 -4(4) . . . . ?
C49 C50 C51 C52 -6(5) . . . . ?
C38 C39 C40 C41 6(5) . . . . ?
C24 C23 C22 C21 0(5) . . . . ?
C24 C19 C20 C21 -4(5) . . . . ?
C60 C55 C56 C57 -7(5) . . . . ?
C26 C25 C30 C29 2(5) . . . . ?
C57 C58 C59 C60 4(6) . . . . ?
C62 C61 C66 C65 -6(7) . . . . ?
C22 C23 C24 C19 4(4) . . . . ?
C22 C21 C20 C19 7(4) . . . . ?
C68 C67 C72 C71 -4(5) . . . . ?
C50 C51 C52 C53 3(5) . . . . ?
C15 C16 C17 C18 0(6) . . . . ?
C15 C14 C13 P3 176(3) . . . . ?
C15 C14 C13 C18 -5(6) . . . . ?
C25 P2 C19 C24 -99(3) . . . . ?
C25 P2 C19 C20 74(3) . . . . ?
C25 P2 C31 C36 -156(4) . . . . ?
C25 P2 C31 C32 45(4) . . . . ?
C25 C26 C27 C28 2(5) . . . . ?
C51 C52 C53 C54 2(5) . . . . ?
C19 P2 C25 C26 117(3) . . . . ?
C19 P2 C25 C30 -56(3) . . . . ?
C19 P2 C31 C36 -52(4) . . . . ?
C19 P2 C31 C32 149(3) . . . . ?
C64 C65 C66 C61 3(7) . . . . ?
C43 P1 C49 C54 -150(3) . . . . ?
C43 P1 C49 C50 37(3) . . . . ?
C43 P1 C37 C42 -103(3) . . . . ?
C43 P1 C37 C38 74(3) . . . . ?
C43 C44 C45 C46 14(7) . . . . ?
C43 C48 C47 C46 1(7) . . . . ?
C65 C64 C63 C62 -1(7) . . . . ?
C44 C43 C48 C47 7(7) . . . . ?
C12 C7 C8 C9 -15(6) . . . . ?
C12 C11 C10 C9 11(6) . . . . ?
C41 C42 C37 P1 170(3) . . . . ?
C41 C42 C37 C38 -7(6) . . . . ?
C48 C43 C44 C45 -15(7) . . . . ?
C55 P4 C61 C62 25(5) . . . . ?
C55 P4 C61 C66 -153(4) . . . . ?
C55 P4 C67 C68 -83(3) . . . . ?
C55 P4 C67 C72 102(3) . . . . ?
C55 C60 C59 C58 -7(5) . . . . ?
C61 P4 C55 C60 -79(3) . . . . ?
C61 P4 C55 C56 101(3) . . . . ?
C61 P4 C67 C68 24(3) . . . . ?
C61 P4 C67 C72 -151(2) . . . . ?
C61 C62 C63 C64 -1(7) . . . . ?
C67 P4 C55 C60 28(3) . . . . ?
C67 P4 C55 C56 -152(2) . . . . ?
C67 P4 C61 C62 -82(4) . . . . ?
C67 P4 C61 C66 100(4) . . . . ?
C67 C68 C69 C70 -2(5) . . . . ?
C67 C72 C71 C70 1(6) . . . . ?
C59 C58 C57 C56 -3(6) . . . . ?
C59 C60 C55 P4 -172(2) . . . . ?
C59 C60 C55 C56 8(5) . . . . ?
C63 C62 C61 P4 -173(4) . . . . ?
C63 C62 C61 C66 5(7) . . . . ?
C63 C64 C65 C66 0(7) . . . . ?
C13 P3 C7 C12 -128(3) . . . . ?
C13 P3 C7 C8 46(4) . . . . ?
C13 P3 C1 C6 163(3) . . . . ?
C13 P3 C1 C2 -41(4) . . . . ?
C13 C18 C17 C16 -3(6) . . . . ?
C13 C14 C15 C16 2(6) . . . . ?
C2 C3 C4 C5 -11(7) . . . . ?
C1 P3 C7 C12 126(3) . . . . ?
C1 P3 C7 C8 -60(3) . . . . ?
C1 P3 C13 C18 -39(4) . . . . ?
C1 P3 C13 C14 140(3) . . . . ?
C1 C6 C5 C4 -16(7) . . . . ?
C27 C28 C29 C30 2(5) . . . . ?
C27 C26 C25 P2 -175(3) . . . . ?
C27 C26 C25 C30 -2(5) . . . . ?
C4 C3 C2 C1 10(7) . . . . ?
C40 C39 C38 C37 -3(5) . . . . ?
C45 C46 C47 C48 -1(8) . . . . ?
C17 C18 C13 P3 -175(3) . . . . ?
C17 C18 C13 C14 6(7) . . . . ?
C17 C16 C15 C14 1(7) . . . . ?
C31 P2 C25 C26 -139(3) . . . . ?
C31 P2 C25 C30 48(3) . . . . ?
C31 P2 C19 C24 156(3) . . . . ?
C31 P2 C19 C20 -32(3) . . . . ?
C31 C36 C35 C34 0(7) . . . . ?
C31 C32 C33 C34 -8(6) . . . . ?
C35 C36 C31 P2 -168(4) . . . . ?
C35 C36 C31 C32 -10(7) . . . . ?
C35 C34 C33 C32 -2(7) . . . . ?
C53 C54 C49 P1 -173(2) . . . . ?
C53 C54 C49 C50 1(4) . . . . ?
C71 C70 C69 C68 -1(4) . . . . ?
C69 C68 C67 P4 -172(3) . . . . ?
C69 C68 C67 C72 4(4) . . . . ?
C69 C70 C71 C72 1(4) . . . . ?
C10 C9 C8 C7 11(6) . . . . ?
C8 C7 C12 C11 17(6) . . . . ?
C8 C9 C10 C11 -10(7) . . . . ?
C47 C46 C45 C44 -6(7) . . . . ?
C37 P1 C49 C54 -43(3) . . . . ?
C37 P1 C49 C50 144(3) . . . . ?
C37 P1 C43 C44 111(4) . . . . ?
C37 P1 C43 C48 -50(4) . . . . ?
C37 C42 C41 C40 11(6) . . . . ?

_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 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.724
# start Validation Reply Form
_vrf_PLAT029_bh1-49_1p57gpa_600  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.413 Why?  
RESPONSE: The xrd data were collected at 2.94GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
_vrf_PLAT201_bh1-49_1p57gpa_600  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         72 Report
RESPONSE: The diffracting power of the crystal drastically decreased under 
pressure so the data to parameters ratio were too low to refine anisotropic 
ADP for non H atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bh1-49_2p94gpa_600
_database_code_depnum_ccdc_archive 'CCDC 1903865'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 I4 Cu4 P4'
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'
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'
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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   28.449(15)
_cell_length_b                   28.449(15)
_cell_length_c                   28.584(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23135(28)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    211
_cell_measurement_temperature    300
_cell_measurement_theta_max      14.9550
_cell_measurement_theta_min      1.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_Laue_measured_fraction_full 0.466
_diffrn_reflns_Laue_measured_fraction_max 0.466
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4195
_diffrn_reflns_point_group_measured_fraction_full 0.341
_diffrn_reflns_point_group_measured_fraction_max 0.341
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'RAXIS4++ image plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -26.00  21.00   1.00  600.00   0.00   0.00   0.00    --    47
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0092004000
_diffrn_orient_matrix_UB_12      -0.0118892000
_diffrn_orient_matrix_UB_13      -0.0203121000
_diffrn_orient_matrix_UB_21      -0.0227195000
_diffrn_orient_matrix_UB_22      -0.0075090000
_diffrn_orient_matrix_UB_23      -0.0056777000
_diffrn_orient_matrix_UB_31      -0.0036415000
_diffrn_orient_matrix_UB_32      0.0206033000
_diffrn_orient_matrix_UB_33      -0.0133576000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.366
_reflns_Friedel_fraction_full    0.197
_reflns_Friedel_fraction_max     0.196
_reflns_number_gt                2088
_reflns_number_total             2836
_reflns_odcompleteness_completeness 35.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1010
_refine_ls_restrained_S_all      1.027
_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)+(0.1822P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C65, C66, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C26, C25, C30, C29, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C36, C35, C34, C33, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C24, C23, C22, C21, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C12, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C60 \\sim C59: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C72 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C31 \\sim C36 \\sim C35 \\sim C34 \\sim C33 \\sim C32: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C19 \\sim C24 \\sim C23 \\sim C22 \\sim C21 \\sim C20: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uiso(C43) = Uiso(C48) = Uiso(C47) = Uiso(C46) = Uiso(C45) = Uiso(C44)
Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40) = Uiso(C41) = Uiso(C42)
Uiso(C49) = Uiso(C50) = Uiso(C51) = Uiso(C52) = Uiso(C53) = Uiso(C54)
Uiso(C1) = Uiso(C2) = Uiso(C4) = Uiso(C5) = Uiso(C6)
Uiso(C19) = Uiso(C20) = Uiso(C21) = Uiso(C22) = Uiso(C23) = Uiso(C24)
Uiso(C31) = Uiso(C32) = Uiso(C33) = Uiso(C34) = Uiso(C35) = Uiso(C36)
Uiso(C60) = Uiso(C55) = Uiso(C56) = Uiso(C57) = Uiso(C58) = Uiso(C59)
Uiso(C65) = Uiso(C66) = Uiso(C61) = Uiso(C62) = Uiso(C63) = Uiso(C64)
Uiso(C12) = Uiso(C7) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11)
Uiso(C7) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11) = Uiso(C12)
Uiso(C3) = Uiso(C2)
Uiso(C72) = Uiso(C67) = Uiso(C68) = Uiso(C69) = Uiso(C70) = Uiso(C71)
Uiso(C14) = Uiso(C13) = Uiso(C18) = Uiso(C17) = Uiso(C16) = Uiso(C15)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C72(H72), C71(H71), C70(H70),
 C69(H69), C68(H68), C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C60(H60),
  C59(H59), C58(H58), C57(H57), C56(H56), C41(H41), C40(H40), C39(H39),
 C38(H38), C42(H42), C54(H54), C53(H53), C52(H52), C51(H51), C50(H50), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C30(H30), C29(H29),
  C28(H28), C27(H27), C26(H26), C36(H36), C35(H35), C34(H34), C33(H33),
 C32(H32), C48(H48), C47(H47), C46(H46), C45(H45), C44(H44)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C67(C72,C71,C70,C69,C68), C61(C66,C65,C64,C63,C62),
 C55(C60,C59,C58,C57,C56), C41(C40,C39,C38,C37,C42), C49(C54,C53,C52,C51,C50),
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24),
 C25(C30,C29,C28,C27,C26), C36(C35,C34,C33,C32,C31), C43(C48,C47,C46,C45,C44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I2 I 0.51032(11) 0.28965(11) 0.45990(19) 0.0438(18) Uani 1 1 d . . . . .
I3 I 0.45950(11) 0.16518(11) 0.38585(19) 0.0430(17) Uani 1 1 d . . . . .
I4 I 0.58491(11) 0.23979(11) 0.33397(19) 0.0425(17) Uani 1 1 d . . . . .
Cu4 Cu 0.5367(2) 0.2134(2) 0.4111(3) 0.040(3) Uani 1 1 d . . . . .
Cu2 Cu 0.5258(2) 0.30121(19) 0.3624(4) 0.046(3) Uani 1 1 d . . . . .
Cu3 Cu 0.4893(2) 0.2238(2) 0.3247(4) 0.048(3) Uani 1 1 d . . . . .
Cu1 Cu 0.4492(2) 0.2616(2) 0.4015(4) 0.050(3) Uani 1 1 d . . . . .
P3 P 0.5478(4) 0.3766(4) 0.3701(8) 0.050(7) Uani 1 1 d . . . . .
P2 P 0.4939(4) 0.2012(5) 0.2481(8) 0.047(7) Uani 1 1 d . . . . .
P4 P 0.5824(4) 0.1684(4) 0.4551(7) 0.033(6) Uani 1 1 d . . . . .
P1 P 0.3740(4) 0.2565(5) 0.4239(8) 0.041(7) Uani 1 1 d . . . . .
C1 C 0.3408(9) 0.3100(9) 0.4330(16) 0.031(5) Uiso 1 1 d . U . . .
C2 C 0.2921(9) 0.3099(9) 0.4287(15) 0.031(5) Uiso 1 1 d G U . . .
H2 H 0.2770 0.2844 0.4151 0.037 Uiso 1 1 calc R . . . .
C3 C 0.2661(7) 0.3480(9) 0.4448(15) 0.031(5) Uiso 1 1 d G U . . .
H3 H 0.2335 0.3479 0.4419 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2887(9) 0.3861(8) 0.4651(14) 0.031(5) Uiso 1 1 d G U . . .
H4 H 0.2713 0.4116 0.4759 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3374(9) 0.3862(9) 0.4694(14) 0.031(5) Uiso 1 1 d G U . . .
H5 H 0.3525 0.4118 0.4830 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3634(7) 0.3482(10) 0.4533(15) 0.031(5) Uiso 1 1 d G U . . .
H6 H 0.3960 0.3483 0.4562 0.037 Uiso 1 1 calc R . . . .
I1 I 0.44421(11) 0.30574(11) 0.3193(2) 0.0474(18) Uani 1 1 d . . . . .
C67 C 0.5675(10) 0.1676(11) 0.5203(11) 0.027(6) Uiso 1 1 d . U . . .
C72 C 0.5233(9) 0.1846(10) 0.5319(12) 0.027(6) Uiso 1 1 d G U . . .
H72 H 0.5004 0.1878 0.5089 0.033 Uiso 1 1 calc R . . . .
C71 C 0.5132(7) 0.1969(10) 0.5779(14) 0.027(6) Uiso 1 1 d G U . . .
H71 H 0.4836 0.2083 0.5857 0.033 Uiso 1 1 calc R . . . .
C70 C 0.5475(10) 0.1920(11) 0.6123(11) 0.027(6) Uiso 1 1 d G U . . .
H70 H 0.5408 0.2002 0.6431 0.033 Uiso 1 1 calc R . . . .
C69 C 0.5917(9) 0.1750(10) 0.6007(12) 0.027(6) Uiso 1 1 d G U . . .
H69 H 0.6146 0.1718 0.6236 0.033 Uiso 1 1 calc R . . . .
C68 C 0.6018(7) 0.1628(10) 0.5546(13) 0.027(6) Uiso 1 1 d G U . . .
H68 H 0.6314 0.1513 0.5469 0.033 Uiso 1 1 calc R . . . .
C61 C 0.6448(8) 0.1820(10) 0.4556(16) 0.034(6) Uiso 1 1 d . U . . .
C66 C 0.6584(9) 0.2263(9) 0.4405(17) 0.034(6) Uiso 1 1 d G U . . .
H66 H 0.6362 0.2502 0.4379 0.041 Uiso 1 1 calc R . . . .
C65 C 0.7051(10) 0.2350(8) 0.4292(16) 0.034(6) Uiso 1 1 d G U . . .
H65 H 0.7143 0.2647 0.4191 0.041 Uiso 1 1 calc R . . . .
C64 C 0.7383(8) 0.1993(10) 0.4331(17) 0.034(6) Uiso 1 1 d G U . . .
H64 H 0.7695 0.2051 0.4256 0.041 Uiso 1 1 calc R . . . .
C63 C 0.7246(9) 0.1549(9) 0.4483(18) 0.034(6) Uiso 1 1 d G U . . .
H63 H 0.7468 0.1310 0.4509 0.041 Uiso 1 1 calc R . . . .
C62 C 0.6779(10) 0.1462(8) 0.4595(17) 0.034(6) Uiso 1 1 d G U . . .
H62 H 0.6688 0.1165 0.4697 0.041 Uiso 1 1 calc R . . . .
C55 C 0.5779(11) 0.1061(7) 0.4432(14) 0.032(6) Uiso 1 1 d . U . . .
C60 C 0.5837(11) 0.0729(10) 0.4783(11) 0.032(6) Uiso 1 1 d G U . . .
H60 H 0.5934 0.0822 0.5080 0.039 Uiso 1 1 calc R . . . .
C59 C 0.5750(10) 0.0257(9) 0.4692(12) 0.032(6) Uiso 1 1 d G U . . .
H59 H 0.5789 0.0034 0.4927 0.039 Uiso 1 1 calc R . . . .
C58 C 0.5604(10) 0.0117(7) 0.4249(13) 0.032(6) Uiso 1 1 d G U . . .
H58 H 0.5546 -0.0199 0.4188 0.039 Uiso 1 1 calc R . . . .
C57 C 0.5546(11) 0.0450(11) 0.3897(11) 0.032(6) Uiso 1 1 d G U . . .
H57 H 0.5449 0.0356 0.3601 0.039 Uiso 1 1 calc R . . . .
C56 C 0.5633(10) 0.0921(9) 0.3989(12) 0.032(6) Uiso 1 1 d G U . . .
H56 H 0.5594 0.1144 0.3753 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5944(10) 0.4151(10) 0.2368(11) 0.029(5) Uiso 1 1 d . . . . .
H41 H 0.6077 0.4013 0.2104 0.035 Uiso 1 1 calc R . . . .
C40 C 0.5888(10) 0.4636(9) 0.2388(11) 0.029(5) Uiso 1 1 d G . . . .
H40 H 0.5983 0.4822 0.2138 0.035 Uiso 1 1 calc R . . . .
C39 C 0.5690(10) 0.4843(7) 0.2782(12) 0.029(5) Uiso 1 1 d G . . . .
H39 H 0.5652 0.5168 0.2795 0.035 Uiso 1 1 calc R . . . .
C38 C 0.5548(10) 0.4565(10) 0.3156(11) 0.029(5) Uiso 1 1 d G . . . .
H38 H 0.5415 0.4703 0.3419 0.035 Uiso 1 1 calc R . . . .
C37 C 0.5604(11) 0.4080(9) 0.3136(11) 0.029(5) Uiso 1 1 d G . . . .
C42 C 0.5802(10) 0.3873(7) 0.2742(13) 0.029(5) Uiso 1 1 d G . . . .
H42 H 0.5840 0.3549 0.2729 0.035 Uiso 1 1 calc R . . . .
C49 C 0.5012(9) 0.4090(10) 0.3951(14) 0.031(6) Uiso 1 1 d . . . . .
C54 C 0.4638(10) 0.4264(10) 0.3689(12) 0.031(6) Uiso 1 1 d G . . . .
H54 H 0.4640 0.4235 0.3365 0.037 Uiso 1 1 calc R . . . .
C53 C 0.4263(8) 0.4482(10) 0.3912(14) 0.031(6) Uiso 1 1 d G . . . .
H53 H 0.4013 0.4599 0.3738 0.037 Uiso 1 1 calc R . . . .
C52 C 0.4261(8) 0.4526(10) 0.4397(14) 0.031(6) Uiso 1 1 d G . . . .
H52 H 0.4009 0.4672 0.4546 0.037 Uiso 1 1 calc R . . . .
C51 C 0.4634(10) 0.4352(10) 0.4658(12) 0.031(6) Uiso 1 1 d G . . . .
H51 H 0.4633 0.4382 0.4982 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5010(8) 0.4134(10) 0.4435(14) 0.031(6) Uiso 1 1 d G . . . .
H50 H 0.5260 0.4018 0.4610 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3592(14) 0.2204(13) 0.4786(13) 0.055(7) Uiso 1 1 d . U . . .
C8 C 0.3122(12) 0.2121(12) 0.4892(14) 0.055(7) Uiso 1 1 d G U . . .
H8 H 0.2890 0.2197 0.4676 0.066 Uiso 1 1 calc R . . . .
C9 C 0.3000(9) 0.1925(12) 0.5320(16) 0.055(7) Uiso 1 1 d G U . . .
H9 H 0.2686 0.1869 0.5391 0.066 Uiso 1 1 calc R . . . .
C10 C 0.3348(13) 0.1812(13) 0.5643(13) 0.055(7) Uiso 1 1 d G U . . .
H10 H 0.3266 0.1680 0.5930 0.066 Uiso 1 1 calc R . . . .
C11 C 0.3817(11) 0.1895(12) 0.5538(15) 0.055(7) Uiso 1 1 d G U . . .
H11 H 0.4050 0.1819 0.5754 0.066 Uiso 1 1 calc R . . . .
C12 C 0.3939(9) 0.2091(12) 0.5109(16) 0.055(7) Uiso 1 1 d G U . . .
H12 H 0.4254 0.2147 0.5039 0.066 Uiso 1 1 calc R . . . .
C13 C 0.3424(11) 0.2301(10) 0.3763(12) 0.042(6) Uiso 1 1 d . U . . .
C14 C 0.3391(11) 0.1814(10) 0.3764(12) 0.042(6) Uiso 1 1 d G U . . .
H14 H 0.3518 0.1641 0.4010 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3167(11) 0.1584(7) 0.3397(14) 0.042(6) Uiso 1 1 d G U . . .
H15 H 0.3145 0.1257 0.3398 0.051 Uiso 1 1 calc R . . . .
C16 C 0.2977(11) 0.1841(10) 0.3030(12) 0.042(6) Uiso 1 1 d G U . . .
H16 H 0.2828 0.1687 0.2784 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3011(11) 0.2328(10) 0.3029(12) 0.042(6) Uiso 1 1 d G U . . .
H17 H 0.2884 0.2501 0.2783 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3235(11) 0.2558(7) 0.3396(14) 0.042(6) Uiso 1 1 d G U . . .
H18 H 0.3257 0.2885 0.3395 0.051 Uiso 1 1 calc R . . . .
C19 C 0.4405(10) 0.1894(11) 0.2165(16) 0.046(7) Uiso 1 1 d . U . . .
C20 C 0.4414(10) 0.1961(11) 0.1683(16) 0.046(7) Uiso 1 1 d G U . . .
H20 H 0.4675 0.2096 0.1542 0.055 Uiso 1 1 calc R . . . .
C21 C 0.4031(13) 0.1825(12) 0.1413(14) 0.046(7) Uiso 1 1 d G U . . .
H21 H 0.4037 0.1870 0.1090 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3640(10) 0.1623(11) 0.1623(16) 0.046(7) Uiso 1 1 d G U . . .
H22 H 0.3384 0.1532 0.1442 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3632(10) 0.1556(11) 0.2105(16) 0.046(7) Uiso 1 1 d G U . . .
H23 H 0.3370 0.1420 0.2246 0.055 Uiso 1 1 calc R . . . .
C24 C 0.4014(13) 0.1692(12) 0.2376(13) 0.046(7) Uiso 1 1 d G U . . .
H24 H 0.4008 0.1647 0.2698 0.055 Uiso 1 1 calc R . . . .
C25 C 0.5266(11) 0.1493(9) 0.2323(15) 0.031(13) Uiso 1 1 d . U . . .
C30 C 0.5367(11) 0.1382(11) 0.1860(14) 0.052(16) Uiso 1 1 d G U . . .
H30 H 0.5294 0.1593 0.1623 0.063 Uiso 1 1 calc R . . . .
C29 C 0.5578(11) 0.0955(12) 0.1752(12) 0.040(14) Uiso 1 1 d G U . . .
H29 H 0.5646 0.0880 0.1443 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5688(11) 0.0639(9) 0.2107(15) 0.042(14) Uiso 1 1 d G U . . .
H28 H 0.5830 0.0353 0.2034 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5588(12) 0.0751(11) 0.2569(13) 0.048(15) Uiso 1 1 d G U . . .
H27 H 0.5661 0.0540 0.2807 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5377(12) 0.1178(12) 0.2677(12) 0.044(14) Uiso 1 1 d G U . . .
H26 H 0.5309 0.1252 0.2987 0.053 Uiso 1 1 calc R . . . .
C36 C 0.4940(8) 0.2846(12) 0.2007(17) 0.046(6) Uiso 1 1 d . U . . .
H36 H 0.4614 0.2841 0.2038 0.055 Uiso 1 1 calc R . . . .
C35 C 0.5160(10) 0.3230(10) 0.1802(18) 0.046(6) Uiso 1 1 d G U . . .
H35 H 0.4982 0.3483 0.1697 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5646(10) 0.3237(10) 0.1755(18) 0.046(6) Uiso 1 1 d G U . . .
H34 H 0.5794 0.3494 0.1619 0.055 Uiso 1 1 calc R . . . .
C33 C 0.5912(8) 0.2859(12) 0.1913(18) 0.046(6) Uiso 1 1 d G U . . .
H33 H 0.6238 0.2863 0.1881 0.055 Uiso 1 1 calc R . . . .
C32 C 0.5692(10) 0.2474(11) 0.2117(19) 0.046(6) Uiso 1 1 d G U . . .
H32 H 0.5870 0.2221 0.2223 0.055 Uiso 1 1 calc R . . . .
C31 C 0.5206(11) 0.2467(11) 0.2164(17) 0.046(6) Uiso 1 1 d G U . . .
C43 C 0.6003(10) 0.3894(11) 0.4041(18) 0.047(7) Uiso 1 1 d . . . . .
C48 C 0.6126(11) 0.4362(10) 0.4109(18) 0.047(7) Uiso 1 1 d G . . . .
H48 H 0.5923 0.4600 0.4012 0.056 Uiso 1 1 calc R . . . .
C47 C 0.6551(12) 0.4476(8) 0.4320(19) 0.047(7) Uiso 1 1 d G . . . .
H47 H 0.6632 0.4789 0.4365 0.056 Uiso 1 1 calc R . . . .
C46 C 0.6854(11) 0.4121(11) 0.4464(19) 0.047(7) Uiso 1 1 d G . . . .
H46 H 0.7138 0.4196 0.4606 0.056 Uiso 1 1 calc R . . . .
C45 C 0.6731(11) 0.3652(10) 0.4397(18) 0.047(7) Uiso 1 1 d G . . . .
H45 H 0.6934 0.3415 0.4493 0.056 Uiso 1 1 calc R . . . .
C44 C 0.6306(12) 0.3539(8) 0.4185(18) 0.047(7) Uiso 1 1 d G . . . .
H44 H 0.6224 0.3226 0.4140 0.056 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
I2 Cu4 2.685(8) . ?
I2 Cu2 2.840(12) . ?
I2 Cu1 2.539(9) . ?
I3 Cu4 2.690(7) . ?
I3 Cu3 2.561(10) . ?
I3 Cu1 2.795(8) . ?
I4 Cu4 2.703(10) . ?
I4 Cu2 2.558(7) . ?
I4 Cu3 2.771(8) . ?
Cu4 Cu2 2.876(10) . ?
Cu4 Cu3 2.832(13) . ?
Cu4 Cu1 2.856(9) . ?
Cu4 P4 2.216(17) . ?
Cu2 Cu3 2.663(10) . ?
Cu2 Cu1 2.698(10) . ?
Cu2 P3 2.245(13) . ?
Cu2 I1 2.632(8) . ?
Cu3 Cu1 2.698(13) . ?
Cu3 P2 2.29(3) . ?
Cu3 I1 2.664(7) . ?
Cu1 P1 2.236(14) . ?
Cu1 I1 2.668(11) . ?
P3 C37 1.88(3) . ?
P3 C49 1.77(3) . ?
P3 C43 1.82(3) . ?
P2 C19 1.80(3) . ?
P2 C25 1.80(3) . ?
P2 C31 1.75(3) . ?
P4 C67 1.91(4) . ?
P4 C61 1.82(2) . ?
P4 C55 1.81(2) . ?
P1 C1 1.81(2) . ?
P1 C7 1.92(4) . ?
P1 C13 1.79(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 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 . ?
C61 C66 1.3900 . ?
C61 C62 1.3900 . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C62 1.3900 . ?
C62 H62 0.9300 . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C41 C42 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 C42 1.3900 . ?
C42 H42 0.9300 . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C36 C31 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 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
Cu4 I2 Cu2 62.7(2) . . ?
Cu1 I2 Cu4 66.2(2) . . ?
Cu1 I2 Cu2 59.9(3) . . ?
Cu4 I3 Cu1 62.74(19) . . ?
Cu3 I3 Cu4 65.2(3) . . ?
Cu3 I3 Cu1 60.3(3) . . ?
Cu4 I4 Cu3 62.3(3) . . ?
Cu2 I4 Cu4 66.2(2) . . ?
Cu2 I4 Cu3 59.8(2) . . ?
I2 Cu4 I3 108.9(2) . . ?
I2 Cu4 I4 110.0(2) . . ?
I2 Cu4 Cu2 61.3(3) . . ?
I2 Cu4 Cu3 103.6(3) . . ?
I2 Cu4 Cu1 54.4(2) . . ?
I3 Cu4 I4 109.7(4) . . ?
I3 Cu4 Cu2 103.0(3) . . ?
I3 Cu4 Cu3 55.2(2) . . ?
I3 Cu4 Cu1 60.43(19) . . ?
I4 Cu4 Cu2 54.5(2) . . ?
I4 Cu4 Cu3 60.0(3) . . ?
I4 Cu4 Cu1 103.3(3) . . ?
Cu3 Cu4 Cu2 55.6(3) . . ?
Cu3 Cu4 Cu1 56.6(3) . . ?
Cu1 Cu4 Cu2 56.1(2) . . ?
P4 Cu4 I2 109.7(5) . . ?
P4 Cu4 I3 109.6(4) . . ?
P4 Cu4 I4 109.0(5) . . ?
P4 Cu4 Cu2 147.2(4) . . ?
P4 Cu4 Cu3 146.6(5) . . ?
P4 Cu4 Cu1 147.5(6) . . ?
I2 Cu2 Cu4 56.0(3) . . ?
I4 Cu2 I2 109.6(3) . . ?
I4 Cu2 Cu4 59.3(2) . . ?
I4 Cu2 Cu3 64.1(2) . . ?
I4 Cu2 Cu1 112.2(3) . . ?
I4 Cu2 I1 117.7(3) . . ?
Cu3 Cu2 I2 104.0(3) . . ?
Cu3 Cu2 Cu4 61.4(3) . . ?
Cu3 Cu2 Cu1 60.4(3) . . ?
Cu1 Cu2 I2 54.5(3) . . ?
Cu1 Cu2 Cu4 61.6(3) . . ?
P3 Cu2 I2 93.3(6) . . ?
P3 Cu2 I4 120.1(4) . . ?
P3 Cu2 Cu4 138.8(7) . . ?
P3 Cu2 Cu3 159.7(7) . . ?
P3 Cu2 Cu1 125.7(5) . . ?
P3 Cu2 I1 104.1(5) . . ?
I1 Cu2 I2 109.2(3) . . ?
I1 Cu2 Cu4 111.4(2) . . ?
I1 Cu2 Cu3 60.4(2) . . ?
I1 Cu2 Cu1 60.1(2) . . ?
I3 Cu3 I4 111.5(3) . . ?
I3 Cu3 Cu4 59.6(3) . . ?
I3 Cu3 Cu2 113.0(5) . . ?
I3 Cu3 Cu1 64.1(3) . . ?
I3 Cu3 I1 116.8(3) . . ?
I4 Cu3 Cu4 57.7(2) . . ?
Cu2 Cu3 I4 56.1(2) . . ?
Cu2 Cu3 Cu4 63.0(3) . . ?
Cu2 Cu3 Cu1 60.4(3) . . ?
Cu2 Cu3 I1 59.2(2) . . ?
Cu1 Cu3 I4 105.8(4) . . ?
Cu1 Cu3 Cu4 62.1(3) . . ?
P2 Cu3 I3 119.3(5) . . ?
P2 Cu3 I4 94.6(4) . . ?
P2 Cu3 Cu4 141.1(5) . . ?
P2 Cu3 Cu2 126.8(5) . . ?
P2 Cu3 Cu1 156.4(5) . . ?
P2 Cu3 I1 102.7(5) . . ?
I1 Cu3 I4 109.6(2) . . ?
I1 Cu3 Cu4 111.8(4) . . ?
I1 Cu3 Cu1 59.7(3) . . ?
I2 Cu1 I3 110.0(3) . . ?
I2 Cu1 Cu4 59.3(2) . . ?
I2 Cu1 Cu2 65.6(3) . . ?
I2 Cu1 Cu3 111.7(3) . . ?
I2 Cu1 I1 117.8(3) . . ?
I3 Cu1 Cu4 56.83(19) . . ?
Cu2 Cu1 I3 105.0(3) . . ?
Cu2 Cu1 Cu4 62.3(2) . . ?
Cu2 Cu1 Cu3 59.1(3) . . ?
Cu3 Cu1 I3 55.6(2) . . ?
Cu3 Cu1 Cu4 61.2(3) . . ?
P1 Cu1 I2 119.2(7) . . ?
P1 Cu1 I3 94.8(4) . . ?
P1 Cu1 Cu4 140.8(6) . . ?
P1 Cu1 Cu2 156.7(5) . . ?
P1 Cu1 Cu3 127.7(6) . . ?
P1 Cu1 I1 103.4(6) . . ?
I1 Cu1 I3 109.0(4) . . ?
I1 Cu1 Cu4 110.9(3) . . ?
I1 Cu1 Cu2 58.7(3) . . ?
I1 Cu1 Cu3 59.5(3) . . ?
C37 P3 Cu2 115.1(14) . . ?
C49 P3 Cu2 109.2(12) . . ?
C49 P3 C37 104.1(17) . . ?
C49 P3 C43 107(2) . . ?
C43 P3 Cu2 118.1(13) . . ?
C43 P3 C37 101.9(19) . . ?
C19 P2 Cu3 119.0(16) . . ?
C19 P2 C25 99.1(17) . . ?
C25 P2 Cu3 120.1(16) . . ?
C31 P2 Cu3 108.1(18) . . ?
C31 P2 C19 104(2) . . ?
C31 P2 C25 104.6(19) . . ?
C67 P4 Cu4 115.5(11) . . ?
C61 P4 Cu4 117.0(14) . . ?
C61 P4 C67 102.1(19) . . ?
C55 P4 Cu4 114.7(13) . . ?
C55 P4 C67 99.0(17) . . ?
C55 P4 C61 106.2(15) . . ?
C1 P1 Cu1 119.0(12) . . ?
C1 P1 C7 103(2) . . ?
C7 P1 Cu1 118.5(15) . . ?
C13 P1 Cu1 106.8(15) . . ?
C13 P1 C1 101.5(18) . . ?
C13 P1 C7 106.5(17) . . ?
C2 C1 P1 120.3(16) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 118.4(17) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
Cu2 I1 Cu3 60.4(2) . . ?
Cu2 I1 Cu1 61.2(2) . . ?
Cu3 I1 Cu1 60.8(3) . . ?
C72 C67 P4 115.5(19) . . ?
C72 C67 C68 120.0 . . ?
C68 C67 P4 122.4(18) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 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 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C66 C61 P4 117.6(17) . . ?
C66 C61 C62 120.0 . . ?
C62 C61 P4 120.5(16) . . ?
C61 C66 H66 120.0 . . ?
C61 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C60 C55 P4 121(2) . . ?
C60 C55 C56 120.0 . . ?
C56 C55 P4 118(2) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 P3 114.5(18) . . ?
C42 C37 P3 124.9(18) . . ?
C42 C37 C38 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C54 C49 P3 123(2) . . ?
C54 C49 C50 120.0 . . ?
C50 C49 P3 117(2) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C8 C7 P1 119(2) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 P1 121(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 117(2) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 P1 123(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 P2 117(2) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 P2 122(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 P2 122(2) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 P2 118(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C31 P2 120.3(19) . . ?
C32 C31 P2 119.3(19) . . ?
C32 C31 C36 120.0 . . ?
C48 C43 P3 118.1(19) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 P3 121.5(19) . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 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 2.020
_oxdiff_exptl_absorpt_empirical_full_min 0.599
# start Validation Reply Form
_vrf_PLAT029_bh1-49_2p94gpa_600  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.466 Why?  
RESPONSE: The xrd data were collected at 2.94GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
_vrf_PLAT201_bh1-49_2p94gpa_600  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         72 Report
RESPONSE: The diffracting power of the crystal drastically decreased under 
pressure so the data to parameters ratio were too low to refine anisotropic 
ADP for non H atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bh1-49_3p85gpa_
_database_code_depnum_ccdc_archive 'CCDC 1903866'
loop_
_audit_author_name
_audit_author_address
'Benoit Baptiste'
;IMPMC
France
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 Cu4 I4 P4'
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 Cu4 I4 P4'
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'
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'
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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   28.308(11)
_cell_length_b                   28.308(11)
_cell_length_c                   28.359(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22726(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    869
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.7530
_cell_measurement_theta_min      2.6110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.812
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.1807
_diffrn_reflns_Laue_measured_fraction_full 0.490
_diffrn_reflns_Laue_measured_fraction_max 0.490
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4688
_diffrn_reflns_point_group_measured_fraction_full 0.376
_diffrn_reflns_point_group_measured_fraction_max 0.376
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.275
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.490
_diffrn_measured_fraction_theta_max 0.490
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -30.00  21.00   1.00  600.00   0.00   0.00   0.00    --    51
;
_diffrn_measurement_device_type  'Rigaku MM007HF'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119527000
_diffrn_orient_matrix_UB_12      0.0091214000
_diffrn_orient_matrix_UB_13      0.0205599000
_diffrn_orient_matrix_UB_21      -0.0071314000
_diffrn_orient_matrix_UB_22      -0.0229523000
_diffrn_orient_matrix_UB_23      0.0058415000
_diffrn_orient_matrix_UB_31      0.0208739000
_diffrn_orient_matrix_UB_32      -0.0033034000
_diffrn_orient_matrix_UB_33      0.0132126000
_diffrn_radiation_monochromator  'multilayer Rigaku varimax optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_reflns_Friedel_coverage         0.432
_reflns_Friedel_fraction_full    0.245
_reflns_Friedel_fraction_max     0.245
_reflns_number_gt                1914
_reflns_number_total             3078
_reflns_odcompleteness_completeness 48.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.14(13)
_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     243
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1239
_refine_ls_restrained_S_all      1.051
_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          0.2962
_refine_ls_wR_factor_ref         0.3506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C19, C20, C21, C22, C23, C24
 with sigma of 0.1
3. Rigid bond restraints
 C24, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C54, C53, C52, C51, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C48, C47, C46, C45, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C72, C71, C70, C69, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61, C66, C65, C64, C63, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C60, C59, C58, C57, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C31 \\sim C32 \\sim C33 \\sim C36 \\sim C35 \\sim C34: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C9 \\sim C8 \\sim C10 \\sim C11 \\sim C12: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C49 \\sim C54 \\sim C53 \\sim C52 \\sim C51 \\sim C50: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim C48 \\sim C47 \\sim C46 \\sim C45 \\sim C44: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C67 \\sim C72 \\sim C71 \\sim C70 \\sim C69 \\sim C68: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C61 \\sim C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C55 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim C56: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(C19) = Uiso(C20) = Uiso(C21) = Uiso(C22) = Uiso(C23) = Uiso(C24)
Uiso(C61) = Uiso(C66) = Uiso(C65) = Uiso(C64) = Uiso(C63) = Uiso(C62)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C20(H20), C24(H24), C23(H23),
 C22(H22), C21(H21), C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C50(H50), C54(H54), C53(H53),
 C52(H52), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C12(H12),
  C11(H11), C10(H10), C9(H9), C8(H8), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C30(H30), C29(H29), C28(H28), C27(H27), C26(H26)
5.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C20(C19,C24,C23,C22,C21), C31(C36,C35,C34,C33,C32),
 C37(C38,C39,C40,C41,C42), C50(C49,C54,C53,C52,C51), C56(C57,C58,C59,C60,C55),
 C7(C12,C11,C10,C9,C8), C43(C44,C45,C46,C47,C48), C13(C14,C15,C16,C17,C18),
 C68(C69,C70,C71,C72,C67), C61(C62,C63,C64,C65,C66), C30(C29,C28,C27,C26,C25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I3 I 0.16375(14) 0.45975(13) 0.6144(3) 0.059(2) Uani 1 1 d . . . . .
I4 I 0.23951(14) 0.58615(14) 0.6655(3) 0.061(2) Uani 1 1 d . . . . .
I2 I 0.28946(14) 0.51052(15) 0.5392(2) 0.062(2) Uani 1 1 d . . . . .
I1 I 0.30585(14) 0.44409(14) 0.6801(2) 0.063(2) Uani 1 1 d . . . . .
Cu2 Cu 0.3005(2) 0.5253(3) 0.6374(5) 0.069(5) Uani 1 1 d . . . . .
Cu3 Cu 0.2239(3) 0.4891(3) 0.6751(5) 0.066(4) Uani 1 1 d . . . . .
Cu4 Cu 0.2130(3) 0.5370(3) 0.5886(5) 0.058(4) Uani 1 1 d . . . . .
Cu1 Cu 0.2611(3) 0.4494(3) 0.5990(5) 0.064(4) Uani 1 1 d . . . . .
P2 P 0.3761(5) 0.5482(6) 0.6301(10) 0.063(9) Uani 1 1 d . . . . .
P1 P 0.2563(5) 0.3736(5) 0.5757(10) 0.060(9) Uani 1 1 d . . . . .
P3 P 0.2008(6) 0.4939(5) 0.7534(10) 0.068(9) Uani 1 1 d . . . . .
P4 P 0.1677(6) 0.5831(5) 0.5449(9) 0.055(8) Uani 1 1 d . . . . .
C1 C 0.1890(13) 0.4407(12) 0.7811(19) 0.037(15) Uiso 1 1 d . U . . .
C2 C 0.1948(13) 0.4413(11) 0.830(2) 0.035(14) Uiso 1 1 d G U . . .
H2 H 0.2081 0.4676 0.8443 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1808(15) 0.4027(15) 0.8566(16) 0.08(2) Uiso 1 1 d G U . . .
H3 H 0.1847 0.4031 0.8892 0.099 Uiso 1 1 calc R . . . .
C4 C 0.1609(13) 0.3635(11) 0.8348(19) 0.032(13) Uiso 1 1 d G U . . .
H4 H 0.1515 0.3376 0.8528 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1551(14) 0.3628(12) 0.7861(19) 0.056(18) Uiso 1 1 d G U . . .
H5 H 0.1418 0.3366 0.7716 0.067 Uiso 1 1 calc R . . . .
C6 C 0.1691(16) 0.4014(16) 0.7593(16) 0.08(2) Uiso 1 1 d G U . . .
H6 H 0.1652 0.4010 0.7267 0.099 Uiso 1 1 calc R . . . .
C20 C 0.4584(11) 0.5564(12) 0.6845(13) 0.032(6) Uiso 1 1 d . U . . .
H20 H 0.4728 0.5437 0.6579 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4095(10) 0.5610(12) 0.6860(13) 0.032(6) Uiso 1 1 d G U . . .
C24 C 0.3879(8) 0.5800(12) 0.7257(15) 0.032(6) Uiso 1 1 d G U . . .
H24 H 0.3552 0.5831 0.7267 0.039 Uiso 1 1 calc R . . . .
C23 C 0.4151(11) 0.5945(12) 0.7638(13) 0.032(6) Uiso 1 1 d G U . . .
H23 H 0.4006 0.6073 0.7904 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4640(11) 0.5900(12) 0.7623(13) 0.032(6) Uiso 1 1 d G U . . .
H22 H 0.4822 0.5997 0.7878 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4856(8) 0.5709(11) 0.7226(14) 0.032(6) Uiso 1 1 d G U . . .
H21 H 0.5183 0.5679 0.7216 0.039 Uiso 1 1 calc R . . . .
C31 C 0.4068(13) 0.5011(11) 0.606(2) 0.053(18) Uiso 1 1 d . U . . .
C36 C 0.4267(13) 0.4634(14) 0.6304(16) 0.045(16) Uiso 1 1 d G U . . .
H36 H 0.4255 0.4625 0.6632 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4484(13) 0.4270(11) 0.606(2) 0.052(16) Uiso 1 1 d G U . . .
H35 H 0.4618 0.4017 0.6219 0.062 Uiso 1 1 calc R . . . .
C34 C 0.4503(15) 0.4283(14) 0.557(2) 0.08(2) Uiso 1 1 d G U . . .
H34 H 0.4648 0.4040 0.5402 0.101 Uiso 1 1 calc R . . . .
C33 C 0.4304(16) 0.4661(17) 0.5325(16) 0.09(2) Uiso 1 1 d G U . . .
H33 H 0.4316 0.4670 0.4998 0.106 Uiso 1 1 calc R . . . .
C32 C 0.4087(13) 0.5025(13) 0.557(2) 0.048(17) Uiso 1 1 d G U . . .
H32 H 0.3953 0.5278 0.5410 0.057 Uiso 1 1 calc R . . . .
C37 C 0.3105(9) 0.3421(9) 0.5662(17) 0.016(11) Uiso 1 1 d . U . . .
C38 C 0.3090(10) 0.2935(9) 0.5723(16) 0.026(13) Uiso 1 1 d G U . . .
H38 H 0.2828 0.2795 0.5864 0.031 Uiso 1 1 calc R . . . .
C39 C 0.3465(12) 0.2656(8) 0.557(2) 0.044(16) Uiso 1 1 d G U . . .
H39 H 0.3455 0.2330 0.5614 0.052 Uiso 1 1 calc R . . . .
C40 C 0.3856(11) 0.2864(11) 0.536(2) 0.070(19) Uiso 1 1 d G U . . .
H40 H 0.4108 0.2678 0.5263 0.084 Uiso 1 1 calc R . . . .
C41 C 0.3872(10) 0.3351(11) 0.5301(18) 0.033(13) Uiso 1 1 d G U . . .
H41 H 0.4134 0.3491 0.5160 0.040 Uiso 1 1 calc R . . . .
C42 C 0.3497(11) 0.3630(8) 0.5451(17) 0.031(13) Uiso 1 1 d G U . . .
H42 H 0.3507 0.3956 0.5410 0.037 Uiso 1 1 calc R . . . .
C50 C 0.1801(12) 0.3410(13) 0.6266(16) 0.036(14) Uiso 1 1 d . U . . .
H50 H 0.1623 0.3542 0.6024 0.043 Uiso 1 1 calc R . . . .
C49 C 0.2290(12) 0.3444(14) 0.6258(16) 0.051(17) Uiso 1 1 d G U . . .
C54 C 0.2557(9) 0.3246(15) 0.6620(18) 0.07(2) Uiso 1 1 d G U . . .
H54 H 0.2884 0.3269 0.6614 0.086 Uiso 1 1 calc R . . . .
C53 C 0.2333(14) 0.3015(15) 0.6990(16) 0.057(17) Uiso 1 1 d G U . . .
H53 H 0.2511 0.2883 0.7232 0.068 Uiso 1 1 calc R . . . .
C52 C 0.1843(14) 0.2981(15) 0.6998(16) 0.07(2) Uiso 1 1 d G U . . .
H52 H 0.1693 0.2826 0.7246 0.086 Uiso 1 1 calc R . . . .
C51 C 0.1577(9) 0.3178(15) 0.6636(18) 0.07(2) Uiso 1 1 d G U . . .
H51 H 0.1249 0.3155 0.6642 0.088 Uiso 1 1 calc R . . . .
C56 C 0.2244(12) 0.6597(12) 0.557(3) 0.066(19) Uiso 1 1 d . U . . .
H56 H 0.2482 0.6372 0.5605 0.079 Uiso 1 1 calc R . . . .
C57 C 0.2339(11) 0.7069(13) 0.567(2) 0.055(17) Uiso 1 1 d G U . . .
H57 H 0.2640 0.7160 0.5768 0.066 Uiso 1 1 calc R . . . .
C58 C 0.1984(13) 0.7405(10) 0.563(2) 0.051(16) Uiso 1 1 d G U . . .
H58 H 0.2048 0.7721 0.5690 0.061 Uiso 1 1 calc R . . . .
C59 C 0.1535(12) 0.7270(11) 0.548(2) 0.060(18) Uiso 1 1 d G U . . .
H59 H 0.1297 0.7495 0.5450 0.072 Uiso 1 1 calc R . . . .
C60 C 0.1440(11) 0.6798(13) 0.538(2) 0.050(16) Uiso 1 1 d G U . . .
H60 H 0.1139 0.6707 0.5288 0.059 Uiso 1 1 calc R . . . .
C55 C 0.1795(13) 0.6462(10) 0.543(2) 0.039(15) Uiso 1 1 d G U . . .
C7 C 0.1487(11) 0.5305(14) 0.769(2) 0.054(18) Uiso 1 1 d . U . . .
C12 C 0.1169(14) 0.5399(14) 0.7326(16) 0.033(14) Uiso 1 1 d G U . . .
H12 H 0.1254 0.5342 0.7014 0.039 Uiso 1 1 calc R . . . .
C11 C 0.0724(13) 0.5577(15) 0.7430(18) 0.065(19) Uiso 1 1 d G U . . .
H11 H 0.0511 0.5640 0.7189 0.078 Uiso 1 1 calc R . . . .
C10 C 0.0596(12) 0.5661(16) 0.790(2) 0.07(2) Uiso 1 1 d G U . . .
H10 H 0.0298 0.5780 0.7966 0.090 Uiso 1 1 calc R . . . .
C9 C 0.0914(18) 0.5567(16) 0.8258(16) 0.07(2) Uiso 1 1 d G U . . .
H9 H 0.0829 0.5623 0.8569 0.088 Uiso 1 1 calc R . . . .
C8 C 0.1360(16) 0.5389(15) 0.8153(18) 0.07(2) Uiso 1 1 d G U . . .
H8 H 0.1573 0.5326 0.8395 0.082 Uiso 1 1 calc R . . . .
C43 C 0.2243(15) 0.3579(15) 0.5230(16) 0.041(15) Uiso 1 1 d . U . . .
C44 C 0.2112(14) 0.3944(10) 0.4929(19) 0.047(16) Uiso 1 1 d G U . . .
H44 H 0.2165 0.4256 0.5015 0.057 Uiso 1 1 calc R . . . .
C45 C 0.1901(15) 0.3841(14) 0.4498(17) 0.050(16) Uiso 1 1 d G U . . .
H45 H 0.1813 0.4084 0.4296 0.060 Uiso 1 1 calc R . . . .
C46 C 0.1821(17) 0.3374(17) 0.4369(16) 0.10(2) Uiso 1 1 d G U . . .
H46 H 0.1680 0.3305 0.4081 0.120 Uiso 1 1 calc R . . . .
C47 C 0.1952(17) 0.3010(11) 0.467(2) 0.061(18) Uiso 1 1 d G U . . .
H47 H 0.1899 0.2697 0.4584 0.073 Uiso 1 1 calc R . . . .
C48 C 0.2163(16) 0.3112(12) 0.5101(18) 0.09(2) Uiso 1 1 d G U . . .
H48 H 0.2251 0.2869 0.5303 0.103 Uiso 1 1 calc R . . . .
C13 C 0.2474(11) 0.5200(10) 0.7848(18) 0.023(12) Uiso 1 1 d . U . . .
C14 C 0.2466(12) 0.5687(10) 0.791(2) 0.054(17) Uiso 1 1 d G U . . .
H14 H 0.2203 0.5860 0.7818 0.065 Uiso 1 1 calc R . . . .
C15 C 0.2852(14) 0.5915(9) 0.811(2) 0.055(17) Uiso 1 1 d G U . . .
H15 H 0.2846 0.6241 0.8153 0.066 Uiso 1 1 calc R . . . .
C16 C 0.3245(13) 0.5656(14) 0.825(2) 0.08(2) Uiso 1 1 d G U . . .
H16 H 0.3503 0.5809 0.8383 0.099 Uiso 1 1 calc R . . . .
C17 C 0.3253(12) 0.5169(13) 0.819(2) 0.071(19) Uiso 1 1 d G U . . .
H17 H 0.3517 0.4996 0.8279 0.085 Uiso 1 1 calc R . . . .
C18 C 0.2868(13) 0.4941(9) 0.799(2) 0.031(14) Uiso 1 1 d G U . . .
H18 H 0.2873 0.4615 0.7945 0.037 Uiso 1 1 calc R . . . .
C68 C 0.1656(12) 0.6023(9) 0.4439(16) 0.049(16) Uiso 1 1 d . U . . .
H68 H 0.1551 0.6323 0.4521 0.059 Uiso 1 1 calc R . . . .
C69 C 0.1777(11) 0.5923(10) 0.3975(15) 0.023(13) Uiso 1 1 d G U . . .
H69 H 0.1753 0.6157 0.3745 0.027 Uiso 1 1 calc R . . . .
C70 C 0.1935(13) 0.5475(12) 0.3853(14) 0.042(15) Uiso 1 1 d G U . . .
H70 H 0.2016 0.5408 0.3542 0.051 Uiso 1 1 calc R . . . .
C71 C 0.1971(12) 0.5125(8) 0.4195(16) 0.035(15) Uiso 1 1 d G U . . .
H71 H 0.2076 0.4825 0.4114 0.042 Uiso 1 1 calc R . . . .
C72 C 0.1850(11) 0.5225(10) 0.4660(15) 0.029(13) Uiso 1 1 d G U . . .
H72 H 0.1874 0.4991 0.4889 0.035 Uiso 1 1 calc R . . . .
C67 C 0.1692(13) 0.5674(12) 0.4782(14) 0.024(13) Uiso 1 1 d G U . . .
C61 C 0.1041(9) 0.5790(14) 0.5555(18) 0.048(7) Uiso 1 1 d . U . . .
C62 C 0.0715(14) 0.5856(14) 0.5194(15) 0.048(7) Uiso 1 1 d G U . . .
H62 H 0.0814 0.5964 0.4901 0.057 Uiso 1 1 calc R . . . .
C63 C 0.0240(12) 0.5759(13) 0.5272(16) 0.048(7) Uiso 1 1 d G U . . .
H63 H 0.0021 0.5803 0.5031 0.057 Uiso 1 1 calc R . . . .
C64 C 0.0091(9) 0.5597(13) 0.5711(18) 0.048(7) Uiso 1 1 d G U . . .
H64 H -0.0227 0.5533 0.5763 0.057 Uiso 1 1 calc R . . . .
C65 C 0.0417(14) 0.5532(14) 0.6071(15) 0.048(7) Uiso 1 1 d G U . . .
H65 H 0.0318 0.5424 0.6364 0.057 Uiso 1 1 calc R . . . .
C66 C 0.0892(12) 0.5629(14) 0.5993(16) 0.048(7) Uiso 1 1 d G U . . .
H66 H 0.1111 0.5585 0.6234 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4365(13) 0.6127(13) 0.590(2) 0.054(17) Uiso 1 1 d . U . . .
H30 H 0.4597 0.5917 0.5997 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4490(11) 0.6567(14) 0.572(2) 0.037(14) Uiso 1 1 d G U . . .
H29 H 0.4807 0.6652 0.5701 0.044 Uiso 1 1 calc R . . . .
C28 C 0.4142(15) 0.6880(13) 0.557(3) 0.08(2) Uiso 1 1 d G U . . .
H28 H 0.4226 0.7174 0.5453 0.099 Uiso 1 1 calc R . . . .
C27 C 0.3669(13) 0.6753(16) 0.560(3) 0.09(2) Uiso 1 1 d G U . . .
H27 H 0.3436 0.6962 0.5500 0.111 Uiso 1 1 calc R . . . .
C26 C 0.3543(11) 0.6312(17) 0.578(3) 0.063(19) Uiso 1 1 d G U . . .
H26 H 0.3227 0.6227 0.5796 0.076 Uiso 1 1 calc R . . . .
C25 C 0.3891(15) 0.6000(14) 0.593(3) 0.08(2) Uiso 1 1 d G 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
I3 Cu3 2.561(13) . ?
I3 Cu4 2.695(9) . ?
I3 Cu1 2.805(9) . ?
I4 Cu2 2.566(9) . ?
I4 Cu3 2.794(9) . ?
I4 Cu4 2.695(13) . ?
I2 Cu2 2.832(15) . ?
I2 Cu4 2.684(11) . ?
I2 Cu1 2.552(12) . ?
I1 Cu2 2.603(10) . ?
I1 Cu3 2.650(9) . ?
I1 Cu1 2.631(15) . ?
Cu2 Cu3 2.625(13) . ?
Cu2 Cu4 2.855(13) . ?
Cu2 Cu1 2.655(13) . ?
Cu2 P2 2.246(17) . ?
Cu3 Cu4 2.820(18) . ?
Cu3 Cu1 2.652(17) . ?
Cu3 P3 2.32(3) . ?
Cu4 Cu1 2.844(11) . ?
Cu4 P4 2.21(2) . ?
Cu1 P1 2.250(18) . ?
P2 C19 1.88(4) . ?
P2 C31 1.73(3) . ?
P2 C25 1.85(5) . ?
P1 C37 1.79(3) . ?
P1 C49 1.82(4) . ?
P1 C43 1.80(5) . ?
P3 C1 1.73(4) . ?
P3 C7 1.85(4) . ?
P3 C13 1.75(4) . ?
P4 C55 1.82(3) . ?
P4 C67 1.94(4) . ?
P4 C61 1.83(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C20 C21 1.3900 . ?
C19 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C50 C51 1.3900 . ?
C49 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C56 C55 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C55 1.3900 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C68 C67 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C67 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C30 C25 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 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
Cu3 I3 Cu4 64.8(4) . . ?
Cu3 I3 Cu1 59.0(4) . . ?
Cu4 I3 Cu1 62.2(2) . . ?
Cu2 I4 Cu3 58.4(3) . . ?
Cu2 I4 Cu4 65.7(3) . . ?
Cu4 I4 Cu3 61.8(4) . . ?
Cu4 I2 Cu2 62.3(3) . . ?
Cu1 I2 Cu2 58.8(4) . . ?
Cu1 I2 Cu4 65.7(3) . . ?
Cu2 I1 Cu3 59.9(3) . . ?
Cu2 I1 Cu1 61.0(3) . . ?
Cu1 I1 Cu3 60.3(4) . . ?
I4 Cu2 I2 109.3(4) . . ?
I4 Cu2 I1 119.2(5) . . ?
I4 Cu2 Cu3 65.1(3) . . ?
I4 Cu2 Cu4 59.3(3) . . ?
I4 Cu2 Cu1 112.9(3) . . ?
I2 Cu2 Cu4 56.3(3) . . ?
I1 Cu2 I2 109.5(4) . . ?
I1 Cu2 Cu3 60.9(3) . . ?
I1 Cu2 Cu4 112.2(3) . . ?
I1 Cu2 Cu1 60.0(3) . . ?
Cu3 Cu2 I2 104.6(4) . . ?
Cu3 Cu2 Cu4 61.8(4) . . ?
Cu3 Cu2 Cu1 60.3(3) . . ?
Cu1 Cu2 I2 55.3(4) . . ?
Cu1 Cu2 Cu4 62.0(3) . . ?
P2 Cu2 I4 118.4(5) . . ?
P2 Cu2 I2 93.3(9) . . ?
P2 Cu2 I1 104.0(6) . . ?
P2 Cu2 Cu3 159.5(10) . . ?
P2 Cu2 Cu4 138.4(9) . . ?
P2 Cu2 Cu1 126.6(7) . . ?
I3 Cu3 I4 111.0(4) . . ?
I3 Cu3 I1 117.5(4) . . ?
I3 Cu3 Cu2 113.7(6) . . ?
I3 Cu3 Cu4 59.9(3) . . ?
I3 Cu3 Cu1 65.1(4) . . ?
I4 Cu3 Cu4 57.4(3) . . ?
I1 Cu3 I4 109.9(3) . . ?
I1 Cu3 Cu4 111.9(5) . . ?
I1 Cu3 Cu1 59.5(3) . . ?
Cu2 Cu3 I4 56.4(3) . . ?
Cu2 Cu3 I1 59.1(3) . . ?
Cu2 Cu3 Cu4 63.1(4) . . ?
Cu2 Cu3 Cu1 60.4(4) . . ?
Cu1 Cu3 I4 106.0(5) . . ?
Cu1 Cu3 Cu4 62.5(4) . . ?
P3 Cu3 I3 118.3(6) . . ?
P3 Cu3 I4 94.6(5) . . ?
P3 Cu3 I1 102.9(7) . . ?
P3 Cu3 Cu2 126.9(7) . . ?
P3 Cu3 Cu4 140.8(6) . . ?
P3 Cu3 Cu1 156.4(6) . . ?
I3 Cu4 Cu2 102.9(4) . . ?
I3 Cu4 Cu3 55.3(3) . . ?
I3 Cu4 Cu1 60.8(2) . . ?
I4 Cu4 I3 110.0(5) . . ?
I4 Cu4 Cu2 55.0(3) . . ?
I4 Cu4 Cu3 60.8(4) . . ?
I4 Cu4 Cu1 103.5(5) . . ?
I2 Cu4 I3 109.4(3) . . ?
I2 Cu4 I4 110.0(3) . . ?
I2 Cu4 Cu2 61.4(3) . . ?
I2 Cu4 Cu3 103.4(4) . . ?
I2 Cu4 Cu1 54.9(3) . . ?
Cu3 Cu4 Cu2 55.1(3) . . ?
Cu3 Cu4 Cu1 55.8(4) . . ?
Cu1 Cu4 Cu2 55.5(3) . . ?
P4 Cu4 I3 109.3(5) . . ?
P4 Cu4 I4 108.1(6) . . ?
P4 Cu4 I2 109.9(7) . . ?
P4 Cu4 Cu2 147.5(5) . . ?
P4 Cu4 Cu3 146.6(7) . . ?
P4 Cu4 Cu1 148.3(8) . . ?
I3 Cu1 Cu4 57.0(2) . . ?
I2 Cu1 I3 110.0(4) . . ?
I2 Cu1 I1 117.9(4) . . ?
I2 Cu1 Cu2 65.9(4) . . ?
I2 Cu1 Cu3 112.2(4) . . ?
I2 Cu1 Cu4 59.4(3) . . ?
I1 Cu1 I3 110.1(4) . . ?
I1 Cu1 Cu2 59.0(3) . . ?
I1 Cu1 Cu3 60.2(4) . . ?
I1 Cu1 Cu4 111.8(5) . . ?
Cu2 Cu1 I3 105.3(3) . . ?
Cu2 Cu1 Cu4 62.5(3) . . ?
Cu3 Cu1 I3 55.9(3) . . ?
Cu3 Cu1 Cu2 59.3(4) . . ?
Cu3 Cu1 Cu4 61.6(4) . . ?
P1 Cu1 I3 95.0(5) . . ?
P1 Cu1 I2 118.1(9) . . ?
P1 Cu1 I1 103.4(7) . . ?
P1 Cu1 Cu2 156.6(6) . . ?
P1 Cu1 Cu3 128.3(8) . . ?
P1 Cu1 Cu4 140.6(7) . . ?
C19 P2 Cu2 117.2(17) . . ?
C31 P2 Cu2 107.0(15) . . ?
C31 P2 C19 103(2) . . ?
C31 P2 C25 107(3) . . ?
C25 P2 Cu2 118.2(17) . . ?
C25 P2 C19 103(2) . . ?
C37 P1 Cu1 117.7(12) . . ?
C37 P1 C49 105(2) . . ?
C37 P1 C43 101(2) . . ?
C49 P1 Cu1 103.3(19) . . ?
C43 P1 Cu1 120.5(17) . . ?
C43 P1 C49 109(2) . . ?
C1 P3 Cu3 116(2) . . ?
C1 P3 C7 103(2) . . ?
C1 P3 C13 106(3) . . ?
C7 P3 Cu3 119(2) . . ?
C13 P3 Cu3 107.4(19) . . ?
C13 P3 C7 104(2) . . ?
C55 P4 Cu4 119.3(18) . . ?
C55 P4 C67 101(2) . . ?
C55 P4 C61 104(2) . . ?
C67 P4 Cu4 113.3(13) . . ?
C61 P4 Cu4 116.2(17) . . ?
C61 P4 C67 100(2) . . ?
C2 C1 P3 114(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P3 125(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 P2 117(2) . . ?
C24 C19 P2 122(2) . . ?
C24 C19 C20 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C36 C31 P2 127(3) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 P2 113(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C38 C37 P1 116.5(17) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 P1 122.4(18) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C49 P1 118(2) . . ?
C54 C49 P1 122(2) . . ?
C54 C49 C50 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56 C55 P4 116(2) . . ?
C60 C55 P4 123(2) . . ?
C60 C55 C56 120.0 . . ?
C12 C7 P3 117(3) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P3 122(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C44 C43 P1 118(3) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 P1 122(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C14 C13 P3 118(2) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 P3 122(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C67 C72 H72 120.0 . . ?
C68 C67 P4 121(2) . . ?
C72 C67 P4 117(2) . . ?
C72 C67 C68 120.0 . . ?
C62 C61 P4 122(3) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 P4 118(3) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C30 C25 P2 116(3) . . ?
C26 C25 P2 123(3) . . ?
C26 C25 C30 120.0 . . ?

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
Cu2 P2 C19 C20 154.8(15) . . . . ?
Cu2 P2 C19 C24 -33(2) . . . . ?
Cu2 P2 C31 C36 -86(3) . . . . ?
Cu2 P2 C31 C32 91(2) . . . . ?
Cu2 P2 C25 C30 180(2) . . . . ?
Cu2 P2 C25 C26 15(4) . . . . ?
Cu3 P3 C1 C2 154.2(18) . . . . ?
Cu3 P3 C1 C6 -34(3) . . . . ?
Cu3 P3 C7 C12 21(3) . . . . ?
Cu3 P3 C7 C8 -173.1(18) . . . . ?
Cu3 P3 C13 C14 93(3) . . . . ?
Cu3 P3 C13 C18 -80(3) . . . . ?
Cu4 P4 C55 C56 19(3) . . . . ?
Cu4 P4 C55 C60 -147(3) . . . . ?
Cu4 P4 C61 C62 -147.6(19) . . . . ?
Cu4 P4 C61 C66 24(3) . . . . ?
Cu1 P1 C37 C38 153(2) . . . . ?
Cu1 P1 C37 C42 -40(3) . . . . ?
Cu1 P1 C49 C50 91(2) . . . . ?
Cu1 P1 C49 C54 -91(2) . . . . ?
Cu1 P1 C43 C44 13(3) . . . . ?
Cu1 P1 C43 C48 -173(2) . . . . ?
P2 C19 C24 C23 -172(3) . . . . ?
P2 C31 C36 C35 177(3) . . . . ?
P2 C31 C32 C33 -177(3) . . . . ?
P1 C37 C38 C39 168(3) . . . . ?
P1 C37 C42 C41 -167(4) . . . . ?
P1 C49 C54 C53 -178(3) . . . . ?
P1 C43 C44 C45 174(4) . . . . ?
P1 C43 C48 C47 -174(4) . . . . ?
P3 C1 C2 C3 172(3) . . . . ?
P3 C1 C6 C5 -171(3) . . . . ?
P3 C7 C12 C11 166(3) . . . . ?
P3 C7 C8 C9 -165(3) . . . . ?
P3 C13 C14 C15 -173(4) . . . . ?
P3 C13 C18 C17 173(4) . . . . ?
P4 C61 C62 C63 171(3) . . . . ?
P4 C61 C66 C65 -172(3) . . . . ?
C1 P3 C7 C12 -108(3) . . . . ?
C1 P3 C7 C8 57(3) . . . . ?
C1 P3 C13 C14 -142(3) . . . . ?
C1 P3 C13 C18 45(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C19 P2 C31 C36 38(3) . . . . ?
C19 P2 C31 C32 -144(2) . . . . ?
C19 P2 C25 C30 48(4) . . . . ?
C19 P2 C25 C26 -116(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C21 C20 C19 P2 172(3) . . . . ?
C21 C20 C19 C24 0.0 . . . . ?
C31 P2 C19 C20 38(3) . . . . ?
C31 P2 C19 C24 -151(2) . . . . ?
C31 P2 C25 C30 -60(4) . . . . ?
C31 P2 C25 C26 135(3) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 P1 C49 C50 -145(2) . . . . ?
C37 P1 C49 C54 33(3) . . . . ?
C37 P1 C43 C44 -119(2) . . . . ?
C37 P1 C43 C48 56(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C49 P1 C37 C38 39(3) . . . . ?
C49 P1 C37 C42 -154(3) . . . . ?
C49 P1 C43 C44 132(3) . . . . ?
C49 P1 C43 C48 -54(3) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51 C50 C49 P1 178(3) . . . . ?
C51 C50 C49 C54 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C56 C55 P4 -166(4) . . . . ?
C57 C56 C55 C60 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C59 C60 C55 P4 165(4) . . . . ?
C59 C60 C55 C56 0.0 . . . . ?
C55 P4 C61 C62 79(3) . . . . ?
C55 P4 C61 C66 -110(3) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C7 P3 C1 C2 -74(3) . . . . ?
C7 P3 C1 C6 97(3) . . . . ?
C7 P3 C13 C14 -34(3) . . . . ?
C7 P3 C13 C18 153(3) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C43 P1 C37 C38 -74(3) . . . . ?
C43 P1 C37 C42 93(3) . . . . ?
C43 P1 C49 C50 -38(3) . . . . ?
C43 P1 C49 C54 140(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C13 P3 C1 C2 35(3) . . . . ?
C13 P3 C1 C6 -154(2) . . . . ?
C13 P3 C7 C12 141(3) . . . . ?
C13 P3 C7 C8 -54(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C67 P4 165(3) . . . . ?
C69 C68 C67 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C71 C72 C67 P4 -165(3) . . . . ?
C71 C72 C67 C68 0.0 . . . . ?
C67 P4 C55 C56 -106(3) . . . . ?
C67 P4 C55 C60 88(4) . . . . ?
C67 P4 C61 C62 -25(2) . . . . ?
C67 P4 C61 C66 146(2) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C61 P4 C55 C56 151(3) . . . . ?
C61 P4 C55 C60 -15(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C30 C25 P2 -165(5) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 P2 164(5) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C25 P2 C19 C20 -73(2) . . . . ?
C25 P2 C19 C24 99(3) . . . . ?
C25 P2 C31 C36 147(3) . . . . ?
C25 P2 C31 C32 -36(3) . . . . ?
C25 C30 C29 C28 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 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.598
# start Validation Reply Form
_vrf_PLAT029_bh1-49_3p85gpa_     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.490 Why?  
RESPONSE: The xrd data were collected at 3.85GPa on a single crystal placed 
within a Merrill Bassett diamond anvil cell which limited opening angle 
obviously reduce the accessible Bragg planes.
;
_vrf_PLAT201_bh1-49_3p85gpa_     
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         72 Report
RESPONSE: The diffracting power of the crystal drastically decreased under 
pressure so the data to parameters ratio were too low to refine anisotropic 
ADP for non H atoms.
;
# end Validation Reply Form
