# 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_sb1207_hy_Cu-2d
_database_code_depnum_ccdc_archive 'CCDC 1918364'
loop_
_audit_author_name
_audit_author_address
'Martin Nieger'
;University of Helsinki
Finland
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H40 Cl6 Cu2 I2 N P3'
_chemical_formula_sum            'C54 H40 Cl6 Cu2 I2 N P3'
_chemical_formula_weight         1389.36

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3082(4)
_cell_length_b                   24.7061(10)
_cell_length_c                   18.5816(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.719(1)
_cell_angle_gamma                90
_cell_volume                     5465.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9208
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.326
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
;
 dx = 50 mm, 1 deg., 9+1 runs, 1753 frames, 30 sec./frame
;


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            286816
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12543
_reflns_number_gt                11785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+7.2800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12543
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.60583(2) 0.54046(2) 0.58979(2) 0.01831(3) Uani 1 1 d . . . . .
I2 I 0.82428(2) 0.67811(2) 0.67403(2) 0.02102(4) Uani 1 1 d . . . . .
Cu1 Cu 0.67804(2) 0.63647(2) 0.55656(2) 0.01610(5) Uani 1 1 d . . . . .
Cu2 Cu 0.81557(2) 0.57153(2) 0.65440(2) 0.01716(6) Uani 1 1 d . . . . .
P1 P 0.78864(4) 0.62465(2) 0.47787(3) 0.01512(10) Uani 1 1 d . . . . .
N1 N 0.92267(14) 0.56176(7) 0.58472(10) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.92304(17) 0.59150(8) 0.52363(11) 0.0165(4) Uani 1 1 d . . . . .
C3 C 1.01721(18) 0.59520(9) 0.49515(12) 0.0187(4) Uani 1 1 d . . . . .
H3 H 1.0142 0.6166 0.4522 0.022 Uiso 1 1 calc R U . . .
C4 C 1.11549(18) 0.56781(9) 0.52903(12) 0.0198(4) Uani 1 1 d . . . . .
C5 C 1.11320(18) 0.53655(9) 0.59048(13) 0.0219(4) Uani 1 1 d . . . . .
H5 H 1.1780 0.5167 0.6154 0.026 Uiso 1 1 calc R U . . .
C6 C 1.01710(18) 0.53412(9) 0.61565(12) 0.0209(4) Uani 1 1 d . . . . .
H6 H 1.0177 0.5116 0.6572 0.025 Uiso 1 1 calc R U . . .
C7 C 1.21908(19) 0.57076(10) 0.50042(14) 0.0255(5) Uani 1 1 d . . . . .
H7A H 1.2854 0.5745 0.5424 0.038 Uiso 1 1 calc R U . . .
H7B H 1.2138 0.6021 0.4674 0.038 Uiso 1 1 calc R U . . .
H7C H 1.2255 0.5376 0.4728 0.038 Uiso 1 1 calc R U . . .
C8 C 0.74445(17) 0.58595(9) 0.39111(11) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.65276(18) 0.55105(9) 0.38125(12) 0.0200(4) Uani 1 1 d . . . . .
H9 H 0.6149 0.5473 0.4196 0.024 Uiso 1 1 calc R U . . .
C10 C 0.61622(19) 0.52165(10) 0.31553(13) 0.0253(5) Uani 1 1 d . . . . .
H10 H 0.5532 0.4983 0.3091 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6716(2) 0.52641(10) 0.25969(13) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.6465 0.5065 0.2148 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7643(2) 0.56054(11) 0.26951(13) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.8029 0.5635 0.2314 0.032 Uiso 1 1 calc R U . . .
C13 C 0.80049(19) 0.59006(10) 0.33426(12) 0.0227(5) Uani 1 1 d . . . . .
H13 H 0.8637 0.6133 0.3404 0.027 Uiso 1 1 calc R U . . .
C14 C 0.83269(18) 0.68879(9) 0.44586(12) 0.0207(4) Uani 1 1 d . . . . .
C15 C 0.91665(19) 0.71967(10) 0.49236(15) 0.0271(5) Uani 1 1 d . . . . .
H15 H 0.9562 0.7058 0.5394 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9427(2) 0.77074(11) 0.46990(18) 0.0376(6) Uani 1 1 d . . . . .
H16 H 1.0002 0.7917 0.5015 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8846(3) 0.79113(11) 0.40131(18) 0.0411(7) Uani 1 1 d . . . . .
H17 H 0.9038 0.8256 0.3855 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7989(3) 0.76154(11) 0.35613(16) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.7579 0.7760 0.3098 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7726(2) 0.71060(10) 0.37825(14) 0.0285(5) Uani 1 1 d . . . . .
H19 H 0.7132 0.6904 0.3471 0.034 Uiso 1 1 calc R U . . .
P2 P 0.53995(5) 0.69834(2) 0.52805(3) 0.01845(11) Uani 1 1 d . . . . .
C20 C 0.42450(18) 0.69148(9) 0.57254(13) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.44107(19) 0.66164(10) 0.63757(13) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.5124 0.6458 0.6589 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3536(2) 0.65466(10) 0.67195(14) 0.0269(5) Uani 1 1 d . . . . .
H22 H 0.3647 0.6341 0.7164 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2506(2) 0.67819(10) 0.64026(15) 0.0278(5) Uani 1 1 d . . . . .
Cl1 Cl 0.14071(5) 0.67093(3) 0.68228(4) 0.03863(15) Uani 1 1 d . . . . .
C24 C 0.23233(19) 0.70788(11) 0.57543(15) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.1609 0.7236 0.5544 0.036 Uiso 1 1 calc R U . . .
C25 C 0.31937(19) 0.71447(10) 0.54140(14) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.3075 0.7347 0.4966 0.032 Uiso 1 1 calc R U . . .
C26 C 0.58273(18) 0.76906(9) 0.54275(12) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.6610(2) 0.78832(10) 0.50644(15) 0.0296(5) Uani 1 1 d . . . . .
H27 H 0.6885 0.7647 0.4748 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6994(2) 0.84099(10) 0.51550(14) 0.0298(5) Uani 1 1 d . . . . .
H28 H 0.7518 0.8538 0.4897 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6608(2) 0.87476(10) 0.56253(13) 0.0259(5) Uani 1 1 d . . . . .
Cl2 Cl 0.70788(6) 0.94162(3) 0.57173(4) 0.03632(15) Uani 1 1 d . . . . .
C30 C 0.5856(2) 0.85695(11) 0.60076(14) 0.0321(6) Uani 1 1 d . . . . .
H30 H 0.5608 0.8805 0.6338 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5463(2) 0.80387(10) 0.59044(14) 0.0278(5) Uani 1 1 d . . . . .
H31 H 0.4939 0.7913 0.6164 0.033 Uiso 1 1 calc R U . . .
C32 C 0.46840(19) 0.69471(10) 0.42912(12) 0.0228(5) Uani 1 1 d . . . . .
C33 C 0.4539(2) 0.64310(11) 0.39852(14) 0.0310(5) Uani 1 1 d . . . . .
H33 H 0.4778 0.6126 0.4297 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4053(2) 0.63523(12) 0.32339(15) 0.0373(6) Uani 1 1 d . . . . .
H34 H 0.3964 0.5998 0.3029 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3701(2) 0.67948(12) 0.27923(14) 0.0339(6) Uani 1 1 d . . . . .
Cl3 Cl 0.30825(6) 0.66980(4) 0.18484(4) 0.04828(19) Uani 1 1 d . . . . .
C36 C 0.3810(3) 0.73117(13) 0.30787(16) 0.0445(7) Uani 1 1 d . . . . .
H36 H 0.3547 0.7613 0.2765 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4310(2) 0.73876(11) 0.38324(15) 0.0374(6) Uani 1 1 d . . . . .
H37 H 0.4395 0.7743 0.4034 0.045 Uiso 1 1 calc R U . . .
P3 P 0.85545(5) 0.53346(2) 0.76740(3) 0.01835(11) Uani 1 1 d . . . . .
C38 C 0.96985(19) 0.56294(10) 0.83942(13) 0.0235(5) Uani 1 1 d . . . . .
C39 C 0.9757(2) 0.56086(11) 0.91521(13) 0.0314(6) Uani 1 1 d . . . . .
H39 H 0.9168 0.5442 0.9317 0.038 Uiso 1 1 calc R U . . .
C40 C 1.0668(2) 0.58297(12) 0.96704(14) 0.0355(6) Uani 1 1 d . . . . .
H40 H 1.0704 0.5816 1.0187 0.043 Uiso 1 1 calc R U . . .
C41 C 1.1517(2) 0.60685(12) 0.94223(14) 0.0324(6) Uani 1 1 d . . . . .
Cl4 Cl 1.26591(6) 0.63481(4) 1.00657(4) 0.04779(19) Uani 1 1 d . . . . .
C42 C 1.1475(2) 0.61030(12) 0.86776(14) 0.0356(6) Uani 1 1 d . . . . .
H42 H 1.2063 0.6274 0.8517 0.043 Uiso 1 1 calc R U . . .
C43 C 1.0560(2) 0.58841(11) 0.81637(13) 0.0299(5) Uani 1 1 d . . . . .
H43 H 1.0521 0.5909 0.7648 0.036 Uiso 1 1 calc R U . . .
C44 C 0.73756(18) 0.53782(10) 0.81041(12) 0.0212(4) Uani 1 1 d . . . . .
C45 C 0.6854(2) 0.58817(10) 0.80632(14) 0.0273(5) Uani 1 1 d . . . . .
H45 H 0.7108 0.6170 0.7809 0.033 Uiso 1 1 calc R U . . .
C46 C 0.5973(2) 0.59688(11) 0.83862(14) 0.0297(5) Uani 1 1 d . . . . .
H46 H 0.5627 0.6315 0.8362 0.036 Uiso 1 1 calc R U . . .
C47 C 0.56044(19) 0.55435(11) 0.87443(13) 0.0283(5) Uani 1 1 d . . . . .
Cl5 Cl 0.44971(5) 0.56625(3) 0.91530(4) 0.04088(16) Uani 1 1 d . . . . .
C48 C 0.6083(2) 0.50396(11) 0.87831(14) 0.0311(5) Uani 1 1 d . . . . .
H48 H 0.5809 0.4751 0.9027 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6979(2) 0.49547(10) 0.84598(13) 0.0269(5) Uani 1 1 d . . . . .
H49 H 0.7317 0.4607 0.8483 0.032 Uiso 1 1 calc R U . . .
C50 C 0.89443(19) 0.46226(10) 0.76974(14) 0.0247(5) Uani 1 1 d . . . . .
C51 C 0.8456(2) 0.43153(11) 0.70705(15) 0.0342(6) Uani 1 1 d . . . . .
H51 H 0.7905 0.4475 0.6675 0.041 Uiso 1 1 calc R U . . .
C52 C 0.8761(3) 0.37793(12) 0.70132(19) 0.0462(8) Uani 1 1 d . . . . .
H52 H 0.8417 0.3571 0.6586 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9569(3) 0.35554(12) 0.7585(2) 0.0522(10) Uani 1 1 d . . . . .
Cl6 Cl 0.99662(11) 0.28905(4) 0.74982(9) 0.0964(5) Uani 1 1 d . . . . .
C54 C 1.0069(3) 0.38473(13) 0.8209(2) 0.0535(9) Uani 1 1 d . . . . .
H54 H 1.0623 0.3684 0.8599 0.064 Uiso 1 1 calc R U . . .
C55 C 0.9761(2) 0.43818(12) 0.82670(17) 0.0373(6) Uani 1 1 d . . . . .
H55 H 1.0109 0.4586 0.8698 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6603(3) . ?
I1 Cu2 2.6683(3) . ?
I2 Cu2 2.6567(3) . ?
I2 Cu1 2.6582(3) . ?
Cu1 P2 2.2469(6) . ?
Cu1 P1 2.2556(6) . ?
Cu1 Cu2 2.6797(4) . ?
Cu2 N1 2.0832(17) . ?
Cu2 P3 2.2384(6) . ?
P1 C14 1.823(2) . ?
P1 C8 1.834(2) . ?
P1 C2 1.848(2) . ?
N1 C6 1.345(3) . ?
N1 C2 1.353(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C7 1.503(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.395(3) . ?
C8 C13 1.404(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C26 1.825(2) . ?
P2 C20 1.824(2) . ?
P2 C32 1.828(2) . ?
C20 C21 1.386(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 Cl1 1.734(2) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.389(3) . ?
C26 C27 1.392(3) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 Cl2 1.744(2) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.387(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(4) . ?
C35 Cl3 1.742(3) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P3 C50 1.821(2) . ?
P3 C44 1.829(2) . ?
P3 C38 1.829(2) . ?
C38 C43 1.390(3) . ?
C38 C39 1.393(3) . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 Cl4 1.740(3) . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.391(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(4) . ?
C47 Cl5 1.745(2) . ?
C48 C49 1.399(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.392(4) . ?
C50 C55 1.394(3) . ?
C51 C52 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(5) . ?
C53 Cl6 1.733(3) . ?
C54 C55 1.385(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 60.384(8) . . ?
Cu2 I2 Cu1 60.555(8) . . ?
P2 Cu1 P1 118.70(2) . . ?
P2 Cu1 I2 104.130(18) . . ?
P1 Cu1 I2 100.846(17) . . ?
P2 Cu1 I1 112.585(18) . . ?
P1 Cu1 I1 109.102(17) . . ?
I2 Cu1 I1 110.543(10) . . ?
P2 Cu1 Cu2 151.268(19) . . ?
P1 Cu1 Cu2 88.913(17) . . ?
I2 Cu1 Cu2 59.695(9) . . ?
I1 Cu1 Cu2 59.956(9) . . ?
N1 Cu2 P3 120.78(5) . . ?
N1 Cu2 I2 100.97(5) . . ?
P3 Cu2 I2 107.217(18) . . ?
N1 Cu2 I1 112.32(5) . . ?
P3 Cu2 I1 104.935(17) . . ?
I2 Cu2 I1 110.340(10) . . ?
N1 Cu2 Cu1 92.18(5) . . ?
P3 Cu2 Cu1 146.943(19) . . ?
I2 Cu2 Cu1 59.750(9) . . ?
I1 Cu2 Cu1 59.660(8) . . ?
C14 P1 C8 102.28(10) . . ?
C14 P1 C2 103.28(10) . . ?
C8 P1 C2 101.79(9) . . ?
C14 P1 Cu1 112.18(7) . . ?
C8 P1 Cu1 122.98(7) . . ?
C2 P1 Cu1 112.10(7) . . ?
C6 N1 C2 116.59(18) . . ?
C6 N1 Cu2 114.08(14) . . ?
C2 N1 Cu2 126.58(14) . . ?
N1 C2 C3 122.30(19) . . ?
N1 C2 P1 115.67(15) . . ?
C3 C2 P1 121.98(16) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C7 121.0(2) . . ?
C3 C4 C7 122.4(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C6 C5 123.7(2) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 P1 119.16(16) . . ?
C13 C8 P1 122.07(17) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 P1 120.58(18) . . ?
C19 C14 P1 119.77(18) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C26 P2 C20 104.45(10) . . ?
C26 P2 C32 104.15(11) . . ?
C20 P2 C32 102.67(10) . . ?
C26 P2 Cu1 116.35(7) . . ?
C20 P2 Cu1 117.36(8) . . ?
C32 P2 Cu1 110.24(8) . . ?
C21 C20 C25 119.5(2) . . ?
C21 C20 P2 119.05(17) . . ?
C25 C20 P2 121.38(18) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 Cl1 118.41(19) . . ?
C22 C23 Cl1 120.0(2) . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.2(2) . . ?
C31 C26 P2 124.10(18) . . ?
C27 C26 P2 117.61(18) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 Cl2 120.2(2) . . ?
C28 C29 Cl2 118.4(2) . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 120.9(2) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C37 C32 C33 118.7(2) . . ?
C37 C32 P2 125.42(19) . . ?
C33 C32 P2 115.83(18) . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 Cl3 119.0(2) . . ?
C36 C35 Cl3 119.4(2) . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 120.4(3) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C50 P3 C44 106.25(11) . . ?
C50 P3 C38 102.59(11) . . ?
C44 P3 C38 101.86(10) . . ?
C50 P3 Cu2 114.96(8) . . ?
C44 P3 Cu2 112.08(7) . . ?
C38 P3 Cu2 117.62(8) . . ?
C43 C38 C39 118.7(2) . . ?
C43 C38 P3 117.39(17) . . ?
C39 C38 P3 123.88(19) . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 118.9(2) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 Cl4 119.0(2) . . ?
C40 C41 Cl4 119.3(2) . . ?
C41 C42 C43 119.0(2) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C38 120.9(2) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C49 C44 C45 119.0(2) . . ?
C49 C44 P3 125.21(18) . . ?
C45 C44 P3 115.75(17) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 118.7(2) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 Cl5 120.2(2) . . ?
C46 C47 Cl5 118.0(2) . . ?
C47 C48 C49 119.2(2) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C44 C49 C48 120.1(2) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 118.5(2) . . ?
C51 C50 P3 116.86(18) . . ?
C55 C50 P3 124.4(2) . . ?
C52 C51 C50 121.1(3) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C51 118.8(3) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C54 C53 C52 121.6(3) . . ?
C54 C53 Cl6 120.0(3) . . ?
C52 C53 Cl6 118.4(3) . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C50 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?

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 I2 Cu1 P2 154.187(19) . . . . ?
Cu2 I2 Cu1 P1 -82.279(17) . . . . ?
Cu2 I2 Cu1 I1 33.038(9) . . . . ?
Cu2 I1 Cu1 P2 -148.93(2) . . . . ?
Cu2 I1 Cu1 P1 77.086(18) . . . . ?
Cu2 I1 Cu1 I2 -32.940(9) . . . . ?
Cu1 I2 Cu2 N1 86.10(5) . . . . ?
Cu1 I2 Cu2 P3 -146.620(19) . . . . ?
Cu1 I2 Cu2 I1 -32.877(9) . . . . ?
Cu1 I1 Cu2 N1 -78.90(5) . . . . ?
Cu1 I1 Cu2 P3 148.10(2) . . . . ?
Cu1 I1 Cu2 I2 32.911(9) . . . . ?
P2 Cu1 Cu2 N1 -162.88(6) . . . . ?
P1 Cu1 Cu2 N1 1.81(5) . . . . ?
I2 Cu1 Cu2 N1 -101.43(5) . . . . ?
I1 Cu1 Cu2 N1 114.71(5) . . . . ?
P2 Cu1 Cu2 P3 13.01(6) . . . . ?
P1 Cu1 Cu2 P3 177.70(4) . . . . ?
I2 Cu1 Cu2 P3 74.46(4) . . . . ?
I1 Cu1 Cu2 P3 -69.40(4) . . . . ?
P2 Cu1 Cu2 I2 -61.45(4) . . . . ?
P1 Cu1 Cu2 I2 103.243(17) . . . . ?
I1 Cu1 Cu2 I2 -143.859(10) . . . . ?
P2 Cu1 Cu2 I1 82.41(4) . . . . ?
P1 Cu1 Cu2 I1 -112.898(17) . . . . ?
I2 Cu1 Cu2 I1 143.859(10) . . . . ?
P2 Cu1 P1 C14 44.46(9) . . . . ?
I2 Cu1 P1 C14 -68.39(8) . . . . ?
I1 Cu1 P1 C14 175.22(8) . . . . ?
Cu2 Cu1 P1 C14 -127.22(8) . . . . ?
P2 Cu1 P1 C8 -78.12(9) . . . . ?
I2 Cu1 P1 C8 169.04(8) . . . . ?
I1 Cu1 P1 C8 52.65(9) . . . . ?
Cu2 Cu1 P1 C8 110.20(9) . . . . ?
P2 Cu1 P1 C2 160.13(7) . . . . ?
I2 Cu1 P1 C2 47.29(7) . . . . ?
I1 Cu1 P1 C2 -69.10(7) . . . . ?
Cu2 Cu1 P1 C2 -11.55(7) . . . . ?
P3 Cu2 N1 C6 -3.65(17) . . . . ?
I2 Cu2 N1 C6 114.15(15) . . . . ?
I1 Cu2 N1 C6 -128.31(14) . . . . ?
Cu1 Cu2 N1 C6 173.75(15) . . . . ?
P3 Cu2 N1 C2 -164.07(15) . . . . ?
I2 Cu2 N1 C2 -46.27(17) . . . . ?
I1 Cu2 N1 C2 71.27(17) . . . . ?
Cu1 Cu2 N1 C2 13.33(17) . . . . ?
C6 N1 C2 C3 -2.2(3) . . . . ?
Cu2 N1 C2 C3 157.78(16) . . . . ?
C6 N1 C2 P1 175.29(15) . . . . ?
Cu2 N1 C2 P1 -24.7(2) . . . . ?
C14 P1 C2 N1 144.14(16) . . . . ?
C8 P1 C2 N1 -110.04(16) . . . . ?
Cu1 P1 C2 N1 23.18(17) . . . . ?
C14 P1 C2 C3 -38.4(2) . . . . ?
C8 P1 C2 C3 67.46(19) . . . . ?
Cu1 P1 C2 C3 -159.32(15) . . . . ?
N1 C2 C3 C4 0.2(3) . . . . ?
P1 C2 C3 C4 -177.11(16) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C7 -179.8(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C7 C4 C5 C6 -179.6(2) . . . . ?
C2 N1 C6 C5 2.9(3) . . . . ?
Cu2 N1 C6 C5 -159.63(18) . . . . ?
C4 C5 C6 N1 -1.5(4) . . . . ?
C14 P1 C8 C9 -143.82(18) . . . . ?
C2 P1 C8 C9 109.59(18) . . . . ?
Cu1 P1 C8 C9 -16.8(2) . . . . ?
C14 P1 C8 C13 36.6(2) . . . . ?
C2 P1 C8 C13 -70.0(2) . . . . ?
Cu1 P1 C8 C13 163.59(15) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
P1 C8 C9 C10 179.12(18) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C9 C8 C13 C12 0.8(3) . . . . ?
P1 C8 C13 C12 -179.59(18) . . . . ?
C8 P1 C14 C15 -150.15(18) . . . . ?
C2 P1 C14 C15 -44.7(2) . . . . ?
Cu1 P1 C14 C15 76.19(19) . . . . ?
C8 P1 C14 C19 38.1(2) . . . . ?
C2 P1 C14 C19 143.57(18) . . . . ?
Cu1 P1 C14 C19 -95.53(18) . . . . ?
C19 C14 C15 C16 -2.5(3) . . . . ?
P1 C14 C15 C16 -174.26(19) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
C15 C14 C19 C18 2.5(3) . . . . ?
P1 C14 C19 C18 174.35(19) . . . . ?
P1 Cu1 P2 C26 -75.95(9) . . . . ?
I2 Cu1 P2 C26 35.09(9) . . . . ?
I1 Cu1 P2 C26 154.87(8) . . . . ?
Cu2 Cu1 P2 C26 86.54(9) . . . . ?
P1 Cu1 P2 C20 159.32(8) . . . . ?
I2 Cu1 P2 C20 -89.64(8) . . . . ?
I1 Cu1 P2 C20 30.13(9) . . . . ?
Cu2 Cu1 P2 C20 -38.20(10) . . . . ?
P1 Cu1 P2 C32 42.31(9) . . . . ?
I2 Cu1 P2 C32 153.35(8) . . . . ?
I1 Cu1 P2 C32 -86.87(8) . . . . ?
Cu2 Cu1 P2 C32 -155.20(8) . . . . ?
C26 P2 C20 C21 -109.65(19) . . . . ?
C32 P2 C20 C21 141.89(19) . . . . ?
Cu1 P2 C20 C21 20.8(2) . . . . ?
C26 P2 C20 C25 72.0(2) . . . . ?
C32 P2 C20 C25 -36.5(2) . . . . ?
Cu1 P2 C20 C25 -157.51(17) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
P2 C20 C21 C22 -178.57(18) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C21 C22 C23 Cl1 -179.23(18) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
Cl1 C23 C24 C25 179.5(2) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?
C21 C20 C25 C24 0.5(4) . . . . ?
P2 C20 C25 C24 178.80(19) . . . . ?
C20 P2 C26 C31 11.2(2) . . . . ?
C32 P2 C26 C31 118.6(2) . . . . ?
Cu1 P2 C26 C31 -119.89(19) . . . . ?
C20 P2 C26 C27 -172.02(19) . . . . ?
C32 P2 C26 C27 -64.6(2) . . . . ?
Cu1 P2 C26 C27 56.9(2) . . . . ?
C31 C26 C27 C28 -1.9(4) . . . . ?
P2 C26 C27 C28 -178.8(2) . . . . ?
C26 C27 C28 C29 1.2(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C28 C29 Cl2 -178.6(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
Cl2 C29 C30 C31 177.8(2) . . . . ?
C27 C26 C31 C30 1.0(4) . . . . ?
P2 C26 C31 C30 177.8(2) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C26 P2 C32 C37 -15.1(3) . . . . ?
C20 P2 C32 C37 93.5(2) . . . . ?
Cu1 P2 C32 C37 -140.7(2) . . . . ?
C26 P2 C32 C33 163.21(19) . . . . ?
C20 P2 C32 C33 -88.1(2) . . . . ?
Cu1 P2 C32 C33 37.7(2) . . . . ?
C37 C32 C33 C34 1.3(4) . . . . ?
P2 C32 C33 C34 -177.2(2) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C33 C34 C35 Cl3 -179.7(2) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
Cl3 C35 C36 C37 -179.7(2) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
P2 C32 C37 C36 177.7(2) . . . . ?
C35 C36 C37 C32 -0.6(5) . . . . ?
N1 Cu2 P3 C50 -48.37(10) . . . . ?
I2 Cu2 P3 C50 -162.98(8) . . . . ?
I1 Cu2 P3 C50 79.68(9) . . . . ?
Cu1 Cu2 P3 C50 136.41(9) . . . . ?
N1 Cu2 P3 C44 -169.83(10) . . . . ?
I2 Cu2 P3 C44 75.56(8) . . . . ?
I1 Cu2 P3 C44 -41.78(8) . . . . ?
Cu1 Cu2 P3 C44 14.95(10) . . . . ?
N1 Cu2 P3 C38 72.61(11) . . . . ?
I2 Cu2 P3 C38 -42.00(9) . . . . ?
I1 Cu2 P3 C38 -159.34(9) . . . . ?
Cu1 Cu2 P3 C38 -102.61(9) . . . . ?
C50 P3 C38 C43 98.5(2) . . . . ?
C44 P3 C38 C43 -151.7(2) . . . . ?
Cu2 P3 C38 C43 -28.8(2) . . . . ?
C50 P3 C38 C39 -81.0(2) . . . . ?
C44 P3 C38 C39 28.9(2) . . . . ?
Cu2 P3 C38 C39 151.8(2) . . . . ?
C43 C38 C39 C40 -1.1(4) . . . . ?
P3 C38 C39 C40 178.3(2) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C39 C40 C41 C42 1.3(5) . . . . ?
C39 C40 C41 Cl4 179.8(2) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
Cl4 C41 C42 C43 -179.5(2) . . . . ?
C41 C42 C43 C38 -0.5(4) . . . . ?
C39 C38 C43 C42 1.5(4) . . . . ?
P3 C38 C43 C42 -178.0(2) . . . . ?
C50 P3 C44 C49 7.6(2) . . . . ?
C38 P3 C44 C49 -99.4(2) . . . . ?
Cu2 P3 C44 C49 133.95(19) . . . . ?
C50 P3 C44 C45 -172.52(18) . . . . ?
C38 P3 C44 C45 80.43(19) . . . . ?
Cu2 P3 C44 C45 -46.18(19) . . . . ?
C49 C44 C45 C46 1.7(4) . . . . ?
P3 C44 C45 C46 -178.20(19) . . . . ?
C44 C45 C46 C47 -0.9(4) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C46 C47 Cl5 179.62(19) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
Cl5 C47 C48 C49 -179.20(19) . . . . ?
C45 C44 C49 C48 -1.2(4) . . . . ?
P3 C44 C49 C48 178.63(19) . . . . ?
C47 C48 C49 C44 0.0(4) . . . . ?
C44 P3 C50 C51 93.3(2) . . . . ?
C38 P3 C50 C51 -160.14(19) . . . . ?
Cu2 P3 C50 C51 -31.2(2) . . . . ?
C44 P3 C50 C55 -92.5(2) . . . . ?
C38 P3 C50 C55 14.0(2) . . . . ?
Cu2 P3 C50 C55 142.94(19) . . . . ?
C55 C50 C51 C52 0.8(4) . . . . ?
P3 C50 C51 C52 175.3(2) . . . . ?
C50 C51 C52 C53 -0.8(4) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C51 C52 C53 Cl6 -178.5(2) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
Cl6 C53 C54 C55 178.7(2) . . . . ?
C53 C54 C55 C50 0.3(4) . . . . ?
C51 C50 C55 C54 -0.5(4) . . . . ?
P3 C50 C55 C54 -174.6(2) . . . . ?

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_jmb176
_database_code_depnum_ccdc_archive 'CCDC 1919268'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Cl6 Cu2 I2 N P3'
_chemical_formula_sum            'C53 H38 Cl6 Cu2 I2 N P3'
_chemical_formula_weight         1375.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.61070(10)
_cell_length_b                   13.40820(10)
_cell_length_c                   18.7629(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.5340(10)
_cell_angle_gamma                90
_cell_volume                     2664.33(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57640
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      64.43
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    12.969
_exptl_absorpt_correction_T_max  0.0696
_exptl_absorpt_correction_T_min  0.0125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29745
_diffrn_reflns_point_group_measured_fraction_full 0.740
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         61.999
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      180.15
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.372
_reflns_Friedel_fraction_full    0.458
_reflns_Friedel_fraction_max     0.402
_reflns_number_gt                8662
_reflns_number_total             9041
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         3.463
_refine_diff_density_min         -2.888
_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   -0.013(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.017
_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)+(0.1710P)²+6.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2042
_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), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32),
 C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53)
;
_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
I1 I 0.44224(8) 0.85109(6) 0.78471(4) 0.0451(2) Uani 1 1 d . . . . .
I2 I 0.61519(5) 0.63274(6) 0.65082(3) 0.03275(18) Uani 1 1 d . . . . .
Cu1 Cu 0.52269(13) 0.66223(14) 0.77847(8) 0.0305(4) Uani 1 1 d . . . . .
Cu2 Cu 0.40862(15) 0.75213(15) 0.66237(8) 0.0340(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4310(3) 0.6420(4) 1.16163(14) 0.0549(9) Uani 1 1 d . . . . .
Cl2 Cl 0.9959(3) 0.2530(3) 0.88128(19) 0.0509(7) Uani 1 1 d . . . . .
Cl3 Cl 1.0894(4) 0.9958(4) 0.8455(3) 0.0713(12) Uani 1 1 d . . . . .
Cl4 Cl 0.0672(3) 1.2412(3) 0.5900(3) 0.0648(10) Uani 1 1 d . . . . .
Cl5 Cl 0.1831(3) 0.6589(3) 0.28619(16) 0.0569(9) Uani 1 1 d . . . . .
Cl6 Cl 0.9658(3) 0.9717(4) 0.4914(2) 0.0595(10) Uani 1 1 d . . . . .
P1 P 0.3466(2) 0.5702(2) 0.78367(12) 0.0307(5) Uani 1 1 d . . . . .
P2 P 0.6807(2) 0.6538(2) 0.86468(13) 0.0323(6) Uani 1 1 d . . . . .
P3 P 0.4116(2) 0.8598(3) 0.57181(13) 0.0316(5) Uani 1 1 d . . . . .
N1 N 0.2379(8) 0.6744(8) 0.6706(4) 0.0310(18) Uani 1 1 d . . . . .
C1 C 0.2117(9) 0.6137(11) 0.7249(6) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.0891(10) 0.5823(13) 0.7342(7) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.072769 0.540144 0.773256 0.054 Uiso 1 1 calc R . . . .
C3 C -0.0089(10) 0.6116(15) 0.6875(7) 0.055(4) Uani 1 1 d . . . . .
H3 H -0.092999 0.590393 0.693643 0.066 Uiso 1 1 calc R . . . .
C4 C 0.0190(11) 0.6731(13) 0.6310(7) 0.046(3) Uani 1 1 d . . . . .
H4 H -0.045999 0.693839 0.597156 0.056 Uiso 1 1 calc R . . . .
C5 C 0.1414(10) 0.7036(12) 0.6245(7) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.159118 0.746810 0.586242 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2873(9) 0.5738(10) 0.8729(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.3280(11) 0.5019(11) 0.9242(6) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.380166 0.447960 0.911438 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2908(11) 0.5109(13) 0.9932(6) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.317125 0.462151 1.027700 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2150(11) 0.5904(14) 1.0132(6) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.188317 0.595173 1.060523 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1801(11) 0.6614(12) 0.9629(6) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.132109 0.717224 0.976531 0.053 Uiso 1 1 calc R . . . .
C11 C 0.2125(9) 0.6537(11) 0.8945(5) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.184325 0.702803 0.860680 0.044 Uiso 1 1 calc R . . . .
C12 C 0.3482(9) 0.4372(10) 0.7602(5) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.4406(11) 0.4020(12) 0.7175(6) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.503008 0.446572 0.702044 0.049 Uiso 1 1 calc R . . . .
C14 C 0.4434(11) 0.3042(13) 0.6973(7) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.506532 0.282296 0.667145 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3561(11) 0.2365(13) 0.7199(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.360439 0.168040 0.707129 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2621(14) 0.2711(13) 0.7616(10) 0.061(4) Uani 1 1 d . . . . .
H16 H 0.199715 0.225865 0.776165 0.073 Uiso 1 1 calc R . . . .
C17 C 0.2569(13) 0.3696(13) 0.7826(9) 0.054(4) Uani 1 1 d . . . . .
H17 H 0.192439 0.391677 0.811810 0.065 Uiso 1 1 calc R . . . .
C18 C 0.6252(9) 0.6565(10) 0.9556(5) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.6585(12) 0.5827(13) 1.0053(6) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.720613 0.534643 0.995112 0.055 Uiso 1 1 calc R . . . .
C20 C 0.6008(12) 0.5791(13) 1.0704(7) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.622265 0.528376 1.104385 0.059 Uiso 1 1 calc R . . . .
C21 C 0.5123(10) 0.6508(12) 1.0842(5) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.4861(12) 0.7280(12) 1.0363(6) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.429426 0.779458 1.048113 0.053 Uiso 1 1 calc R . . . .
C23 C 0.5408(11) 0.7308(11) 0.9725(6) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.521282 0.783345 0.939735 0.048 Uiso 1 1 calc R . . . .
C24 C 0.7771(9) 0.5421(11) 0.8657(5) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.7230(11) 0.4522(12) 0.8413(7) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.638760 0.451682 0.820940 0.057 Uiso 1 1 calc R . . . .
C26 C 0.7905(12) 0.3644(11) 0.8465(8) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.752196 0.303584 0.830800 0.055 Uiso 1 1 calc R . . . .
C27 C 0.9121(10) 0.3650(11) 0.8740(6) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.9696(10) 0.4529(12) 0.8965(6) 0.042(3) Uani 1 1 d . . . . .
H28 H 1.055331 0.452953 0.914506 0.051 Uiso 1 1 calc R . . . .
C29 C 0.9029(9) 0.5389(10) 0.8928(6) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.942674 0.598916 0.908957 0.042 Uiso 1 1 calc R . . . .
C30 C 0.7955(11) 0.7548(11) 0.8629(6) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.8261(14) 0.7886(15) 0.7968(7) 0.055(4) Uani 1 1 d . . . . .
H31 H 0.783532 0.761816 0.755015 0.066 Uiso 1 1 calc R . . . .
C32 C 0.9197(15) 0.8624(18) 0.7901(7) 0.064(5) Uani 1 1 d . . . . .
H32 H 0.943799 0.883495 0.744529 0.077 Uiso 1 1 calc R . . . .
C33 C 0.9749(12) 0.9027(12) 0.8522(8) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.9464(12) 0.8689(13) 0.9179(7) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.987879 0.896317 0.959709 0.060 Uiso 1 1 calc R . . . .
C35 C 0.8560(12) 0.7939(13) 0.9236(7) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.836434 0.769913 0.969293 0.056 Uiso 1 1 calc R . . . .
C36 C 0.3259(9) 0.9765(10) 0.5824(5) 0.033(2) Uani 1 1 d . . . . .
C37 C 0.2311(10) 0.9787(10) 0.6307(6) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.220205 0.923526 0.661442 0.043 Uiso 1 1 calc R . . . .
C38 C 0.1528(11) 1.0610(12) 0.6340(6) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.088202 1.061875 0.666852 0.051 Uiso 1 1 calc R . . . .
C39 C 0.1683(10) 1.1420(11) 0.5897(6) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.2663(11) 1.1412(11) 0.5425(6) 0.042(3) Uani 1 1 d . . . . .
H40 H 0.277526 1.196727 0.512040 0.050 Uiso 1 1 calc R . . . .
C41 C 0.3447(10) 1.0618(10) 0.5401(5) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.413103 1.063408 0.509737 0.042 Uiso 1 1 calc R . . . .
C42 C 0.3426(9) 0.8095(10) 0.4869(5) 0.032(2) Uani 1 1 d . . . . .
C43 C 0.2690(10) 0.8658(12) 0.4368(6) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.251706 0.934274 0.444916 0.047 Uiso 1 1 calc R . . . .
C44 C 0.2217(11) 0.8173(12) 0.3738(6) 0.042(3) Uani 1 1 d . . . . .
H44 H 0.172840 0.853882 0.338664 0.050 Uiso 1 1 calc R . . . .
C45 C 0.2454(11) 0.7181(11) 0.3629(6) 0.039(3) Uani 1 1 d . . . . .
C46 C 0.3197(13) 0.6641(12) 0.4126(7) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.338134 0.595955 0.404195 0.058 Uiso 1 1 calc R . . . .
C47 C 0.3665(13) 0.7106(11) 0.4745(7) 0.044(3) Uani 1 1 d . . . . .
H47 H 0.416127 0.673474 0.509053 0.053 Uiso 1 1 calc R . . . .
C48 C 0.5704(9) 0.8968(10) 0.5469(6) 0.034(2) Uani 1 1 d . . . . .
C49 C 0.5951(10) 0.9233(11) 0.4772(6) 0.038(3) Uani 1 1 d . . . . .
H49 H 0.527589 0.925745 0.441616 0.046 Uiso 1 1 calc R . . . .
C50 C 0.7153(11) 0.9461(12) 0.4591(7) 0.042(3) Uani 1 1 d . . . . .
H50 H 0.731999 0.963104 0.411495 0.050 Uiso 1 1 calc R . . . .
C51 C 0.8124(10) 0.9434(12) 0.5132(6) 0.041(3) Uani 1 1 d . . . . .
C52 C 0.7914(11) 0.9155(12) 0.5818(7) 0.044(3) Uani 1 1 d . . . . .
H52 H 0.859519 0.910520 0.616925 0.052 Uiso 1 1 calc R . . . .
C53 C 0.6684(11) 0.8948(11) 0.5989(7) 0.043(3) Uani 1 1 d . . . . .
H53 H 0.651646 0.879080 0.646733 0.052 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
I1 Cu1 2.677(2) . ?
I1 Cu2 2.6562(19) . ?
I2 Cu1 2.6732(16) . ?
I2 Cu2 2.7336(18) . ?
Cu1 Cu2 2.709(2) . ?
Cu1 P1 2.246(3) . ?
Cu1 P2 2.260(3) . ?
Cu2 P3 2.231(3) . ?
Cu2 N1 2.103(9) . ?
Cl1 C21 1.739(11) . ?
Cl2 C27 1.746(14) . ?
Cl3 C33 1.752(15) . ?
Cl4 C39 1.709(13) . ?
Cl5 C45 1.739(12) . ?
Cl6 C51 1.745(11) . ?
P1 C1 1.846(11) . ?
P1 C6 1.825(10) . ?
P1 C12 1.837(13) . ?
P2 C18 1.840(11) . ?
P2 C24 1.813(13) . ?
P2 C30 1.823(15) . ?
P3 C36 1.826(12) . ?
P3 C42 1.840(10) . ?
P3 C48 1.844(11) . ?
N1 C1 1.347(15) . ?
N1 C5 1.358(13) . ?
C1 C2 1.388(14) . ?
C2 C3 1.376(17) . ?
C3 C4 1.39(2) . ?
C4 C5 1.375(17) . ?
C6 C7 1.411(18) . ?
C6 C11 1.408(17) . ?
C7 C8 1.382(16) . ?
C8 C9 1.40(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.352(15) . ?
C12 C13 1.387(15) . ?
C12 C17 1.410(17) . ?
C13 C14 1.37(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.385(19) . ?
C16 C17 1.38(2) . ?
C18 C19 1.390(17) . ?
C18 C23 1.390(18) . ?
C19 C20 1.400(17) . ?
C20 C21 1.379(19) . ?
C21 C22 1.39(2) . ?
C22 C23 1.362(16) . ?
C24 C25 1.40(2) . ?
C24 C29 1.400(13) . ?
C25 C26 1.38(2) . ?
C26 C27 1.360(16) . ?
C27 C28 1.38(2) . ?
C28 C29 1.352(19) . ?
C30 C31 1.378(17) . ?
C30 C35 1.376(16) . ?
C31 C32 1.41(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.40(2) . ?
C36 C37 1.396(14) . ?
C36 C41 1.413(18) . ?
C37 C38 1.385(19) . ?
C38 C39 1.38(2) . ?
C39 C40 1.408(16) . ?
C40 C41 1.354(18) . ?
C42 C43 1.405(15) . ?
C42 C47 1.372(18) . ?
C43 C44 1.413(17) . ?
C44 C45 1.37(2) . ?
C45 C46 1.387(18) . ?
C46 C47 1.384(18) . ?
C48 C49 1.394(14) . ?
C48 C53 1.382(15) . ?
C49 C50 1.374(16) . ?
C50 C51 1.401(15) . ?
C51 C52 1.371(18) . ?
C52 C53 1.391(17) . ?

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 I1 Cu1 61.05(5) . . ?
Cu1 I2 Cu2 60.12(5) . . ?
I1 Cu1 Cu2 59.09(6) . . ?
I2 Cu1 I1 108.35(6) . . ?
I2 Cu1 Cu2 61.04(5) . . ?
P1 Cu1 I1 104.44(10) . . ?
P1 Cu1 I2 108.06(9) . . ?
P1 Cu1 Cu2 87.00(9) . . ?
P1 Cu1 P2 121.61(12) . . ?
P2 Cu1 I1 103.91(11) . . ?
P2 Cu1 I2 109.68(8) . . ?
P2 Cu1 Cu2 150.79(12) . . ?
I1 Cu2 I2 107.18(6) . . ?
I1 Cu2 Cu1 59.86(5) . . ?
Cu1 Cu2 I2 58.83(5) . . ?
P3 Cu2 I1 109.12(11) . . ?
P3 Cu2 I2 105.62(9) . . ?
P3 Cu2 Cu1 150.88(11) . . ?
N1 Cu2 I1 104.7(2) . . ?
N1 Cu2 I2 114.5(3) . . ?
N1 Cu2 Cu1 93.7(3) . . ?
N1 Cu2 P3 115.4(3) . . ?
C1 P1 Cu1 114.7(4) . . ?
C6 P1 Cu1 111.1(4) . . ?
C6 P1 C1 103.9(5) . . ?
C6 P1 C12 104.7(6) . . ?
C12 P1 Cu1 120.2(3) . . ?
C12 P1 C1 100.5(6) . . ?
C18 P2 Cu1 113.4(3) . . ?
C24 P2 Cu1 116.2(4) . . ?
C24 P2 C18 102.6(5) . . ?
C24 P2 C30 103.7(6) . . ?
C30 P2 Cu1 114.7(4) . . ?
C30 P2 C18 104.8(5) . . ?
C36 P3 Cu2 116.2(4) . . ?
C36 P3 C42 103.5(5) . . ?
C36 P3 C48 105.4(6) . . ?
C42 P3 Cu2 113.5(4) . . ?
C42 P3 C48 101.5(5) . . ?
C48 P3 Cu2 115.1(3) . . ?
C1 N1 Cu2 125.1(6) . . ?
C1 N1 C5 118.3(9) . . ?
C5 N1 Cu2 115.4(8) . . ?
N1 C1 P1 117.0(7) . . ?
N1 C1 C2 121.1(10) . . ?
C2 C1 P1 121.8(10) . . ?
C3 C2 C1 120.8(12) . . ?
C2 C3 C4 117.8(11) . . ?
C5 C4 C3 119.5(11) . . ?
N1 C5 C4 122.5(13) . . ?
C7 C6 P1 120.0(9) . . ?
C11 C6 P1 121.1(9) . . ?
C11 C6 C7 118.5(10) . . ?
C8 C7 C6 119.1(13) . . ?
C7 C8 C9 121.4(13) . . ?
C10 C9 C8 118.5(10) . . ?
C11 C10 C9 121.7(13) . . ?
C10 C11 C6 120.8(12) . . ?
C13 C12 P1 119.1(9) . . ?
C13 C12 C17 118.5(13) . . ?
C17 C12 P1 122.4(10) . . ?
C14 C13 C12 121.0(13) . . ?
C13 C14 C15 121.3(12) . . ?
C14 C15 C16 118.2(15) . . ?
C17 C16 C15 121.6(14) . . ?
C16 C17 C12 119.4(13) . . ?
C19 C18 P2 121.7(9) . . ?
C23 C18 P2 118.3(9) . . ?
C23 C18 C19 119.9(10) . . ?
C18 C19 C20 120.2(13) . . ?
C21 C20 C19 118.6(13) . . ?
C20 C21 Cl1 119.2(11) . . ?
C20 C21 C22 120.7(11) . . ?
C22 C21 Cl1 120.1(9) . . ?
C23 C22 C21 120.6(12) . . ?
C22 C23 C18 119.8(12) . . ?
C25 C24 P2 119.2(8) . . ?
C29 C24 P2 123.6(10) . . ?
C29 C24 C25 117.1(12) . . ?
C26 C25 C24 120.8(11) . . ?
C27 C26 C25 119.9(13) . . ?
C26 C27 Cl2 119.5(12) . . ?
C26 C27 C28 120.8(13) . . ?
C28 C27 Cl2 119.7(9) . . ?
C29 C28 C27 119.4(10) . . ?
C28 C29 C24 122.0(12) . . ?
C31 C30 P2 117.1(10) . . ?
C35 C30 P2 123.1(11) . . ?
C35 C30 C31 119.8(14) . . ?
C30 C31 C32 121.0(12) . . ?
C33 C32 C31 117.5(14) . . ?
C32 C33 Cl3 118.6(12) . . ?
C34 C33 Cl3 119.6(11) . . ?
C34 C33 C32 121.7(14) . . ?
C33 C34 C35 120.0(12) . . ?
C30 C35 C34 119.8(13) . . ?
C37 C36 P3 118.2(10) . . ?
C37 C36 C41 118.6(11) . . ?
C41 C36 P3 123.0(8) . . ?
C38 C37 C36 120.3(11) . . ?
C39 C38 C37 120.3(10) . . ?
C38 C39 Cl4 120.8(9) . . ?
C38 C39 C40 119.5(12) . . ?
C40 C39 Cl4 119.7(11) . . ?
C41 C40 C39 120.4(12) . . ?
C40 C41 C36 120.7(10) . . ?
C43 C42 P3 123.9(10) . . ?
C47 C42 P3 115.6(9) . . ?
C47 C42 C43 120.5(11) . . ?
C42 C43 C44 117.8(13) . . ?
C45 C44 C43 120.8(12) . . ?
C44 C45 Cl5 120.2(10) . . ?
C44 C45 C46 120.5(12) . . ?
C46 C45 Cl5 119.3(11) . . ?
C47 C46 C45 119.3(15) . . ?
C42 C47 C46 121.1(13) . . ?
C49 C48 P3 122.3(8) . . ?
C53 C48 P3 118.4(9) . . ?
C53 C48 C49 119.3(10) . . ?
C50 C49 C48 121.3(10) . . ?
C49 C50 C51 117.9(11) . . ?
C50 C51 Cl6 118.7(9) . . ?
C52 C51 Cl6 119.2(9) . . ?
C52 C51 C50 122.1(11) . . ?
C51 C52 C53 118.6(11) . . ?
C48 C53 C52 120.6(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_jmb176              
;
PROBLEM: Check Calcd Resid. Dens.  1.05A   From I2              3.37 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom.
;
_vrf_PLAT972_jmb176              
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From I2             -2.53 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom.
;
####################################################################### 
# 
# 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_jmb053
_database_code_depnum_ccdc_archive 'CCDC 1919270'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H39 Cu2 F18 I2 N P3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C60.50 H40 Cl Cu2 F18 I2 N P3'
_chemical_formula_weight         1632.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2045(10)
_cell_length_b                   15.6811(6)
_cell_length_c                   15.7442(10)
_cell_angle_alpha                90.236(4)
_cell_angle_beta                 106.170(5)
_cell_angle_gamma                116.415(4)
_cell_volume                     3192.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44303
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      59.49
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.219
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    9.932
_exptl_absorpt_correction_T_max  0.6070
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24934
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        52.991
_diffrn_reflns_theta_max         52.991
_diffrn_reflns_theta_min         2.976
_diffrn_ambient_temperature      180.15
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              Metaljet
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9479
_reflns_number_total             10843
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.665
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         10843
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.084
_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)+(0.0655P)²+7.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-Cl2
 2.9 with sigma of 0.02
 Cl1-C61 = Cl2-C61
 1.76 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl1 \\sim C61: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Fixed Sof: F4A(0.5) F5A(0.5) F6A(0.5) F7A(0.5) F8A(0.5) F9A(0.5) F10A(0.5)
 F11A(0.5) F12A(0.5) F4B(0.5) F5B(0.5) F6B(0.5) F7B(0.5) F8B(0.5) F9B(0.5)
 F10B(0.5) F11B(0.5) F12B(0.5) Cl2(0.5) C61(0.5) H61A(0.5) H61B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C37(H37),
 C38(H38), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51),
  C52(H52), C55(H55), C56(H56), C58(H58), C59(H59)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
I1 I 0.11695(2) 0.64602(2) 0.01867(2) 0.03406(10) Uani 1 1 d . . . . .
I2 I 0.05712(2) 0.87821(2) -0.08924(2) 0.03841(11) Uani 1 1 d . . . . .
Cu1 Cu 0.08295(5) 0.72598(5) -0.12801(4) 0.03065(16) Uani 1 1 d . . . . .
Cu2 Cu 0.19467(5) 0.83871(5) 0.02910(4) 0.03226(17) Uani 1 1 d . . . . .
P1 P 0.23164(9) 0.76934(8) -0.15944(7) 0.0286(2) Uani 1 1 d . . . . .
P2 P -0.06599(9) 0.62757(8) -0.23310(7) 0.0306(2) Uani 1 1 d . . . . .
P3 P 0.20024(9) 0.90209(8) 0.15926(8) 0.0308(2) Uani 1 1 d . . . . .
F1 F 0.0492(4) 0.3374(3) -0.4405(3) 0.0858(13) Uani 1 1 d . . . . .
F2 F -0.0491(5) 0.2339(3) -0.3789(3) 0.0998(17) Uani 1 1 d . . . . .
F3 F -0.1123(4) 0.2652(3) -0.5065(3) 0.0903(14) Uani 1 1 d . . . . .
F4A F -0.0924(7) 0.9829(7) -0.4513(6) 0.083(2) Uiso 0.5 1 d . . . A 1
F5A F -0.2469(7) 0.9109(6) -0.4556(5) 0.070(2) Uiso 0.5 1 d . . . A 1
F6A F -0.1889(9) 0.8709(7) -0.5560(6) 0.082(2) Uiso 0.5 1 d . . . A 1
F7A F -0.4612(12) 0.3033(11) -0.1156(11) 0.132(4) Uiso 0.5 1 d . . . B 1
F8A F -0.4392(9) 0.4189(9) -0.0396(8) 0.104(3) Uiso 0.5 1 d . . . B 1
F9A F -0.5306(9) 0.3728(9) -0.1914(8) 0.106(3) Uiso 0.5 1 d . . . B 1
F10A F 0.3688(8) 1.3639(7) 0.1025(7) 0.091(3) Uiso 0.5 1 d . . . C 1
F11A F 0.5095(8) 1.3708(7) 0.1851(8) 0.086(2) Uiso 0.5 1 d . . . C 1
F12A F 0.4268(10) 1.3875(9) 0.2554(9) 0.107(4) Uiso 0.5 1 d . . . C 1
F4B F -0.1164(11) 0.9262(10) -0.5295(9) 0.122(4) Uiso 0.5 1 d . . . A 2
F5B F -0.1811(11) 0.9548(10) -0.4381(9) 0.116(4) Uiso 0.5 1 d . . . A 2
F6B F -0.2580(9) 0.8423(8) -0.5492(7) 0.095(3) Uiso 0.5 1 d . . . A 2
F7B F -0.5096(10) 0.2920(9) -0.1809(10) 0.119(4) Uiso 0.5 1 d . . . B 2
F8B F -0.4425(7) 0.3630(8) -0.0545(7) 0.085(2) Uiso 0.5 1 d . . . B 2
F9B F -0.5194(6) 0.4196(6) -0.1542(6) 0.0674(19) Uiso 0.5 1 d . . . B 2
F10B F 0.5177(10) 1.3810(9) 0.2522(10) 0.121(4) Uiso 0.5 1 d . . . C 2
F11B F 0.4643(10) 1.3607(8) 0.1238(9) 0.107(3) Uiso 0.5 1 d . . . C 2
F12B F 0.3852(7) 1.3859(6) 0.2218(6) 0.072(2) Uiso 0.5 1 d . . . C 2
F13 F -0.2479(3) 0.8361(3) 0.2192(3) 0.0796(12) Uani 1 1 d . . . . .
F14 F -0.2309(5) 0.7203(5) 0.2721(5) 0.141(3) Uani 1 1 d . . . . .
F15 F -0.2993(4) 0.7106(4) 0.1320(5) 0.127(2) Uani 1 1 d . . . . .
F16 F 0.4514(9) 0.7319(7) 0.4751(4) 0.215(5) Uani 1 1 d . . . . .
F17 F 0.5067(6) 0.8668(6) 0.5430(5) 0.170(3) Uani 1 1 d . . . . .
F18 F 0.3716(7) 0.7607(7) 0.5473(5) 0.166(3) Uani 1 1 d . . . . .
N1 N 0.3354(3) 0.8709(3) 0.0087(2) 0.0303(8) Uani 1 1 d . . . . .
C1 C 0.3469(3) 0.8277(3) -0.0591(3) 0.0271(9) Uani 1 1 d . . . . .
C2 C 0.4400(3) 0.8310(3) -0.0558(3) 0.0320(9) Uani 1 1 d . . . . .
H2 H 0.4447 0.7995 -0.1048 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5273(4) 0.8799(3) 0.0186(3) 0.0357(10) Uani 1 1 d . . . . .
C4 C 0.5154(4) 0.9260(3) 0.0877(3) 0.0367(10) Uani 1 1 d . . . . .
H4 H 0.5725 0.9610 0.1397 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4205(4) 0.9203(3) 0.0799(3) 0.0354(10) Uani 1 1 d . . . . .
C6 C 0.6300(4) 0.8862(4) 0.0240(4) 0.0481(13) Uani 1 1 d . . . . .
H6A H 0.6252 0.8218 0.0249 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.6822 0.9285 0.0788 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.6496 0.9124 -0.0280 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.2685(4) 0.8561(3) -0.2363(3) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.2133(4) 0.9074(4) -0.2614(3) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.1558 0.8946 -0.2414 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2426(5) 0.9780(4) -0.3162(4) 0.0510(13) Uani 1 1 d . . . . .
H9 H 0.2043 1.0127 -0.3335 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3251(5) 0.9978(4) -0.3453(4) 0.0506(13) Uani 1 1 d . . . . .
H10 H 0.3443 1.0460 -0.3824 0.061 Uiso 1 1 calc R . . . .
C11 C 0.3806(4) 0.9474(4) -0.3206(3) 0.0477(13) Uani 1 1 d . . . . .
H11 H 0.4383 0.9614 -0.3408 0.057 Uiso 1 1 calc R . . . .
C12 C 0.3531(4) 0.8770(4) -0.2669(3) 0.0412(11) Uani 1 1 d . . . . .
H12 H 0.3918 0.8426 -0.2506 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2449(4) 0.6682(3) -0.2011(3) 0.0327(10) Uani 1 1 d . . . . .
C14 C 0.2254(5) 0.6434(4) -0.2914(4) 0.0503(13) Uani 1 1 d . . . . .
H14 H 0.2089 0.6819 -0.3330 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2300(6) 0.5628(5) -0.3212(4) 0.0648(18) Uani 1 1 d . . . . .
H15 H 0.2174 0.5466 -0.3832 0.078 Uiso 1 1 calc R . . . .
C16 C 0.2525(5) 0.5061(4) -0.2622(4) 0.0585(15) Uani 1 1 d . . . . .
H16 H 0.2551 0.4508 -0.2834 0.070 Uiso 1 1 calc R . . . .
C17 C 0.2714(4) 0.5290(4) -0.1722(4) 0.0492(13) Uani 1 1 d . . . . .
H17 H 0.2873 0.4897 -0.1312 0.059 Uiso 1 1 calc R . . . .
C18 C 0.2671(4) 0.6099(3) -0.1415(3) 0.0392(11) Uani 1 1 d . . . . .
H18 H 0.2794 0.6254 -0.0795 0.047 Uiso 1 1 calc R . . . .
C19 C -0.0621(4) 0.5330(3) -0.2981(3) 0.0347(10) Uani 1 1 d . . . . .
C20 C -0.0932(5) 0.5135(4) -0.3905(3) 0.0496(13) Uani 1 1 d . . . . .
H20 H -0.1181 0.5519 -0.4258 0.059 Uiso 1 1 calc R . . . .
C21 C -0.0881(5) 0.4388(4) -0.4315(4) 0.0567(15) Uani 1 1 d . . . . .
H21 H -0.1088 0.4264 -0.4950 0.068 Uiso 1 1 calc R . . . .
C22 C -0.0532(4) 0.3817(4) -0.3812(4) 0.0451(12) Uani 1 1 d . . . . .
C23 C -0.0219(5) 0.4007(4) -0.2890(4) 0.0500(13) Uani 1 1 d . . . . .
H23 H 0.0019 0.3616 -0.2540 0.060 Uiso 1 1 calc R . . . .
C24 C -0.0253(5) 0.4764(4) -0.2479(3) 0.0468(13) Uani 1 1 d . . . . .
H24 H -0.0021 0.4900 -0.1845 0.056 Uiso 1 1 calc R . . . .
C25 C -0.0435(6) 0.3040(4) -0.4260(4) 0.0594(16) Uani 1 1 d . . . . .
C26 C -0.1071(4) 0.6972(3) -0.3124(3) 0.0346(10) Uani 1 1 d . . . . .
C27 C -0.1850(4) 0.7194(4) -0.3082(4) 0.0469(12) Uani 1 1 d . . . . .
H27 H -0.2244 0.6904 -0.2694 0.056 Uiso 1 1 calc R . . . .
C28 C -0.2055(5) 0.7829(5) -0.3597(4) 0.0572(15) Uani 1 1 d . . . . .
H28 H -0.2589 0.7972 -0.3561 0.069 Uiso 1 1 calc R . . . .
C29 C -0.1492(5) 0.8265(4) -0.4170(4) 0.0536(14) Uani 1 1 d . . . . .
C30 C -0.0700(5) 0.8062(4) -0.4202(4) 0.0504(13) Uani 1 1 d . . . . .
H30 H -0.0305 0.8358 -0.4588 0.061 Uiso 1 1 calc R . . . .
C31 C -0.0482(4) 0.7438(4) -0.3680(3) 0.0437(12) Uani 1 1 d . . . . .
H31 H 0.0075 0.7322 -0.3696 0.052 Uiso 1 1 calc R . . . .
C32 C -0.1745(7) 0.8921(6) -0.4732(4) 0.073(2) Uani 1 1 d . . . . .
C33 C -0.1809(4) 0.5547(3) -0.2013(3) 0.0369(10) Uani 1 1 d . . . . .
C34 C -0.1782(4) 0.5612(5) -0.1149(4) 0.0514(14) Uani 1 1 d . . . . .
H34 H -0.1163 0.6055 -0.0708 0.062 Uiso 1 1 calc R . . . .
C35 C -0.2644(5) 0.5043(6) -0.0895(5) 0.069(2) Uani 1 1 d . . . . .
H35 H -0.2610 0.5091 -0.0284 0.083 Uiso 1 1 calc R . . . .
C36 C -0.3545(5) 0.4408(5) -0.1532(5) 0.0642(19) Uani 1 1 d . . . . .
C37 C -0.3585(5) 0.4338(4) -0.2418(5) 0.0631(17) Uani 1 1 d . . . . .
H37 H -0.4210 0.3906 -0.2861 0.076 Uiso 1 1 calc R . . . .
C38 C -0.2720(4) 0.4892(4) -0.2658(4) 0.0550(15) Uani 1 1 d . . . . .
H38 H -0.2744 0.4829 -0.3265 0.066 Uiso 1 1 calc R . . . .
C39 C -0.4508(6) 0.3844(7) -0.1269(8) 0.105(4) Uani 1 1 d . . . . .
C40 C 0.2619(4) 1.0334(3) 0.1770(3) 0.0343(10) Uani 1 1 d . . . . .
C41 C 0.2095(4) 1.0793(4) 0.1269(4) 0.0408(11) Uani 1 1 d . . . . .
H41 H 0.1396 1.0427 0.0906 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2594(5) 1.1789(4) 0.1299(4) 0.0514(14) Uani 1 1 d . . . . .
H42 H 0.2231 1.2100 0.0962 0.062 Uiso 1 1 calc R . . . .
C43 C 0.3604(5) 1.2319(4) 0.1810(5) 0.0533(15) Uani 1 1 d . . . . .
C44 C 0.4129(4) 1.1876(4) 0.2320(5) 0.0561(15) Uani 1 1 d . . . . .
H44 H 0.4827 1.2251 0.2681 0.067 Uiso 1 1 calc R . . . .
C45 C 0.3641(4) 1.0880(4) 0.2309(4) 0.0435(12) Uani 1 1 d . . . . .
H45 H 0.4002 1.0577 0.2665 0.052 Uiso 1 1 calc R . . . .
C46 C 0.4143(6) 1.3381(5) 0.1806(7) 0.084(3) Uani 1 1 d . . . . .
C47 C 0.0738(4) 0.8683(3) 0.1726(3) 0.0337(10) Uani 1 1 d . . . . .
C48 C 0.0549(4) 0.9271(4) 0.2235(4) 0.0488(13) Uani 1 1 d . . . . .
H48 H 0.1088 0.9892 0.2520 0.059 Uiso 1 1 calc R . . . .
C49 C -0.0425(5) 0.8954(4) 0.2326(4) 0.0542(15) Uani 1 1 d . . . . .
H49 H -0.0555 0.9359 0.2670 0.065 Uiso 1 1 calc R . . . .
C50 C -0.1203(4) 0.8052(4) 0.1918(4) 0.0473(13) Uani 1 1 d . . . . .
C51 C -0.1024(4) 0.7469(4) 0.1399(4) 0.0507(14) Uani 1 1 d . . . . .
H51 H -0.1565 0.6851 0.1109 0.061 Uiso 1 1 calc R . . . .
C52 C -0.0060(4) 0.7790(4) 0.1305(4) 0.0420(11) Uani 1 1 d . . . . .
H52 H 0.0059 0.7390 0.0944 0.050 Uiso 1 1 calc R . . . .
C53 C -0.2239(5) 0.7689(5) 0.2042(6) 0.0674(19) Uani 1 1 d . . . . .
C54 C 0.2679(4) 0.8725(3) 0.2614(3) 0.0373(10) Uani 1 1 d . . . . .
C55 C 0.3112(5) 0.8143(4) 0.2526(4) 0.0488(13) Uani 1 1 d . . . . .
H55 H 0.3058 0.7907 0.1947 0.059 Uiso 1 1 calc R . . . .
C56 C 0.3632(6) 0.7895(5) 0.3278(4) 0.0620(17) Uani 1 1 d . . . . .
H56 H 0.3938 0.7499 0.3206 0.074 Uiso 1 1 calc R . . . .
C57 C 0.3710(5) 0.8212(4) 0.4118(4) 0.0544(14) Uani 1 1 d . . . . .
C58 C 0.3254(7) 0.8783(6) 0.4207(4) 0.075(2) Uani 1 1 d . . . . .
H58 H 0.3288 0.8999 0.4786 0.090 Uiso 1 1 calc R . . . .
C59 C 0.2752(6) 0.9042(5) 0.3467(4) 0.0647(18) Uani 1 1 d . . . . .
H59 H 0.2451 0.9443 0.3540 0.078 Uiso 1 1 calc R . . . .
C60 C 0.4252(8) 0.7940(7) 0.4908(5) 0.083(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 1.5000 0.5000 0.588(17) Uiso 1 2 d DS TU P . .
Cl2 Cl 0.6668(13) 1.5822(14) 0.4387(13) 0.316(8) Uiso 0.5 1 d D U . D -1
C61 C 0.605(3) 1.487(3) 0.483(3) 0.26(2) Uiso 0.5 1 d D U . D -1
H61A H 0.6518 1.4850 0.5408 0.308 Uiso 0.5 1 calc R . . D -1
H61B H 0.5796 1.4267 0.4423 0.308 Uiso 0.5 1 calc R . . D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6661(7) . ?
I1 Cu2 2.6952(7) . ?
I2 Cu1 2.6798(7) . ?
I2 Cu2 2.6872(8) . ?
Cu1 Cu2 2.6609(9) . ?
Cu1 P1 2.2531(13) . ?
Cu1 P2 2.2428(13) . ?
Cu2 P3 2.2375(13) . ?
Cu2 N1 2.088(4) . ?
P1 C1 1.851(4) . ?
P1 C7 1.828(5) . ?
P1 C13 1.827(4) . ?
P2 C19 1.829(5) . ?
P2 C26 1.824(5) . ?
P2 C33 1.823(5) . ?
P3 C40 1.825(5) . ?
P3 C47 1.828(5) . ?
P3 C54 1.835(5) . ?
F1 C25 1.355(8) . ?
F2 C25 1.313(7) . ?
F3 C25 1.327(8) . ?
F4A C32 1.372(12) . ?
F5A C32 1.354(11) . ?
F6A C32 1.278(11) . ?
F7A C39 1.229(16) . ?
F8A C39 1.409(16) . ?
F9A C39 1.286(14) . ?
F10A C46 1.390(13) . ?
F11A C46 1.283(12) . ?
F12A C46 1.326(14) . ?
F4B C32 1.369(14) . ?
F5B C32 1.182(13) . ?
F6B C32 1.385(13) . ?
F7B C39 1.428(16) . ?
F8B C39 1.178(13) . ?
F9B C39 1.356(12) . ?
F10B C46 1.504(16) . ?
F11B C46 1.283(14) . ?
F12B C46 1.276(11) . ?
F13 C53 1.299(7) . ?
F14 C53 1.316(9) . ?
F15 C53 1.332(10) . ?
F16 C60 1.251(9) . ?
F17 C60 1.296(11) . ?
F18 C60 1.324(11) . ?
N1 C1 1.353(6) . ?
N1 C5 1.350(6) . ?
C1 C2 1.380(6) . ?
C2 C3 1.394(7) . ?
C3 C4 1.399(7) . ?
C3 C6 1.497(7) . ?
C4 C5 1.375(7) . ?
C7 C8 1.389(7) . ?
C7 C12 1.402(7) . ?
C8 C9 1.396(7) . ?
C9 C10 1.362(8) . ?
C10 C11 1.377(8) . ?
C11 C12 1.379(7) . ?
C13 C14 1.385(7) . ?
C13 C18 1.392(7) . ?
C14 C15 1.384(8) . ?
C15 C16 1.367(9) . ?
C16 C17 1.378(8) . ?
C17 C18 1.389(7) . ?
C19 C20 1.386(7) . ?
C19 C24 1.389(7) . ?
C20 C21 1.379(8) . ?
C21 C22 1.380(8) . ?
C22 C23 1.381(8) . ?
C22 C25 1.489(8) . ?
C23 C24 1.377(7) . ?
C26 C27 1.393(7) . ?
C26 C31 1.400(7) . ?
C27 C28 1.374(8) . ?
C28 C29 1.389(9) . ?
C29 C30 1.388(8) . ?
C29 C32 1.469(9) . ?
C30 C31 1.373(7) . ?
C33 C34 1.352(8) . ?
C33 C38 1.396(7) . ?
C34 C35 1.388(8) . ?
C35 C36 1.373(10) . ?
C36 C37 1.380(10) . ?
C36 C39 1.513(11) . ?
C37 C38 1.375(9) . ?
C40 C41 1.393(7) . ?
C40 C45 1.393(7) . ?
C41 C42 1.393(7) . ?
C42 C43 1.366(9) . ?
C43 C44 1.381(9) . ?
C43 C46 1.494(9) . ?
C44 C45 1.397(8) . ?
C47 C48 1.391(7) . ?
C47 C52 1.381(7) . ?
C48 C49 1.387(8) . ?
C49 C50 1.377(8) . ?
C50 C51 1.384(8) . ?
C50 C53 1.489(8) . ?
C51 C52 1.374(7) . ?
C54 C55 1.369(7) . ?
C54 C59 1.387(7) . ?
C55 C56 1.391(8) . ?
C56 C57 1.365(8) . ?
C57 C58 1.381(9) . ?
C57 C60 1.468(9) . ?
C58 C59 1.376(9) . ?
Cl1 C61 1.793(19) . ?
Cl2 C61 1.653(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 59.51(2) . . ?
Cu1 I2 Cu2 59.44(2) . . ?
I1 Cu1 I2 109.71(2) . . ?
Cu2 Cu1 I1 60.79(2) . . ?
Cu2 Cu1 I2 60.42(2) . . ?
P1 Cu1 I1 100.68(4) . . ?
P1 Cu1 I2 112.23(4) . . ?
P1 Cu1 Cu2 88.09(4) . . ?
P2 Cu1 I1 112.25(4) . . ?
P2 Cu1 I2 103.91(4) . . ?
P2 Cu1 Cu2 153.69(4) . . ?
P2 Cu1 P1 118.12(5) . . ?
I2 Cu2 I1 108.61(3) . . ?
Cu1 Cu2 I1 59.70(2) . . ?
Cu1 Cu2 I2 60.14(2) . . ?
P3 Cu2 I1 110.37(4) . . ?
P3 Cu2 I2 101.88(4) . . ?
P3 Cu2 Cu1 148.92(4) . . ?
N1 Cu2 I1 98.92(10) . . ?
N1 Cu2 I2 119.41(10) . . ?
N1 Cu2 Cu1 93.55(10) . . ?
N1 Cu2 P3 117.49(11) . . ?
C1 P1 Cu1 112.50(14) . . ?
C7 P1 Cu1 120.63(15) . . ?
C7 P1 C1 100.8(2) . . ?
C13 P1 Cu1 114.02(16) . . ?
C13 P1 C1 102.6(2) . . ?
C13 P1 C7 104.1(2) . . ?
C19 P2 Cu1 115.39(16) . . ?
C26 P2 Cu1 109.88(16) . . ?
C26 P2 C19 107.1(2) . . ?
C33 P2 Cu1 120.03(17) . . ?
C33 P2 C19 99.5(2) . . ?
C33 P2 C26 103.6(2) . . ?
C40 P3 Cu2 113.76(16) . . ?
C40 P3 C47 103.2(2) . . ?
C40 P3 C54 103.9(2) . . ?
C47 P3 Cu2 114.68(16) . . ?
C47 P3 C54 102.7(2) . . ?
C54 P3 Cu2 116.92(16) . . ?
C1 N1 Cu2 125.3(3) . . ?
C5 N1 Cu2 115.6(3) . . ?
C5 N1 C1 116.9(4) . . ?
N1 C1 P1 115.8(3) . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 P1 121.8(3) . . ?
C1 C2 C3 120.8(4) . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C6 122.3(5) . . ?
C4 C3 C6 121.1(5) . . ?
C5 C4 C3 119.7(4) . . ?
N1 C5 C4 123.7(4) . . ?
C8 C7 P1 118.1(4) . . ?
C8 C7 C12 118.6(4) . . ?
C12 C7 P1 123.2(4) . . ?
C7 C8 C9 119.8(5) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 119.7(5) . . ?
C10 C11 C12 120.6(5) . . ?
C11 C12 C7 120.3(5) . . ?
C14 C13 P1 121.8(4) . . ?
C14 C13 C18 119.0(4) . . ?
C18 C13 P1 119.1(4) . . ?
C15 C14 C13 120.2(5) . . ?
C16 C15 C14 120.5(6) . . ?
C15 C16 C17 120.3(5) . . ?
C16 C17 C18 119.7(5) . . ?
C17 C18 C13 120.3(5) . . ?
C20 C19 P2 126.0(4) . . ?
C20 C19 C24 118.8(5) . . ?
C24 C19 P2 115.2(4) . . ?
C21 C20 C19 120.3(5) . . ?
C20 C21 C22 120.5(5) . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 C25 120.1(5) . . ?
C23 C22 C25 120.3(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C19 120.8(5) . . ?
F1 C25 C22 111.7(5) . . ?
F2 C25 F1 104.8(6) . . ?
F2 C25 F3 107.9(5) . . ?
F2 C25 C22 113.7(5) . . ?
F3 C25 F1 104.3(5) . . ?
F3 C25 C22 113.7(5) . . ?
C27 C26 P2 121.1(4) . . ?
C27 C26 C31 118.2(5) . . ?
C31 C26 P2 119.8(4) . . ?
C28 C27 C26 120.6(5) . . ?
C27 C28 C29 121.0(6) . . ?
C28 C29 C32 119.9(6) . . ?
C30 C29 C28 118.7(5) . . ?
C30 C29 C32 121.4(6) . . ?
C31 C30 C29 120.5(5) . . ?
C30 C31 C26 120.9(5) . . ?
F4A C32 C29 110.3(7) . . ?
F5A C32 F4A 99.8(7) . . ?
F5A C32 C29 113.6(7) . . ?
F6A C32 F4A 102.9(8) . . ?
F6A C32 F5A 115.1(8) . . ?
F6A C32 C29 113.5(7) . . ?
F4B C32 F6B 86.6(8) . . ?
F4B C32 C29 113.8(8) . . ?
F5B C32 F4B 110.7(11) . . ?
F5B C32 F6B 112.0(10) . . ?
F5B C32 C29 117.9(8) . . ?
F6B C32 C29 111.7(7) . . ?
C34 C33 P2 120.7(4) . . ?
C34 C33 C38 119.1(5) . . ?
C38 C33 P2 120.2(4) . . ?
C33 C34 C35 121.2(6) . . ?
C36 C35 C34 119.6(6) . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 C39 119.7(8) . . ?
C37 C36 C39 120.3(7) . . ?
C38 C37 C36 120.0(6) . . ?
C37 C38 C33 120.2(6) . . ?
F7A C39 F8A 99.2(11) . . ?
F7A C39 F9A 106.3(12) . . ?
F7A C39 C36 109.9(11) . . ?
F8A C39 C36 112.0(8) . . ?
F9A C39 F8A 119.3(12) . . ?
F9A C39 C36 109.2(9) . . ?
F7B C39 C36 108.8(11) . . ?
F8B C39 F7B 101.3(9) . . ?
F8B C39 F9B 114.0(12) . . ?
F8B C39 C36 119.3(8) . . ?
F9B C39 F7B 99.2(9) . . ?
F9B C39 C36 111.5(6) . . ?
C41 C40 P3 118.6(4) . . ?
C41 C40 C45 119.5(5) . . ?
C45 C40 P3 121.4(4) . . ?
C40 C41 C42 120.2(5) . . ?
C43 C42 C41 120.2(5) . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 C46 119.7(6) . . ?
C44 C43 C46 120.1(6) . . ?
C43 C44 C45 120.6(5) . . ?
C40 C45 C44 119.3(5) . . ?
F10A C46 C43 111.7(8) . . ?
F11A C46 F10A 105.4(9) . . ?
F11A C46 F12A 99.0(10) . . ?
F11A C46 C43 113.6(7) . . ?
F12A C46 F10A 114.6(9) . . ?
F12A C46 C43 111.9(9) . . ?
F11B C46 F10B 86.9(8) . . ?
F11B C46 C43 112.7(7) . . ?
F12B C46 F10B 90.0(9) . . ?
F12B C46 F11B 131.3(9) . . ?
F12B C46 C43 114.3(7) . . ?
C43 C46 F10B 108.9(8) . . ?
C48 C47 P3 123.4(4) . . ?
C52 C47 P3 117.6(4) . . ?
C52 C47 C48 119.0(5) . . ?
C49 C48 C47 120.2(5) . . ?
C50 C49 C48 119.8(5) . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 C53 120.3(5) . . ?
C51 C50 C53 119.5(5) . . ?
C52 C51 C50 119.7(5) . . ?
C51 C52 C47 121.0(5) . . ?
F13 C53 F14 106.0(6) . . ?
F13 C53 F15 105.4(6) . . ?
F13 C53 C50 114.1(5) . . ?
F14 C53 F15 107.3(7) . . ?
F14 C53 C50 111.8(6) . . ?
F15 C53 C50 111.8(6) . . ?
C55 C54 P3 118.0(4) . . ?
C55 C54 C59 118.5(5) . . ?
C59 C54 P3 123.5(4) . . ?
C54 C55 C56 120.4(5) . . ?
C57 C56 C55 121.2(5) . . ?
C56 C57 C58 118.5(5) . . ?
C56 C57 C60 120.8(6) . . ?
C58 C57 C60 120.7(6) . . ?
C59 C58 C57 120.7(6) . . ?
C58 C59 C54 120.8(5) . . ?
F16 C60 F17 107.5(9) . . ?
F16 C60 F18 105.6(9) . . ?
F16 C60 C57 115.5(6) . . ?
F17 C60 F18 99.9(7) . . ?
F17 C60 C57 113.2(7) . . ?
F18 C60 C57 113.5(8) . . ?
Cl2 C61 Cl1 105.1(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmb072_b
_database_code_depnum_ccdc_archive 'CCDC 1919266'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 N P'
_chemical_formula_sum            'C21 H22 N P'
_chemical_formula_weight         319.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9170(6)
_cell_length_b                   14.2236(10)
_cell_length_c                   11.8139(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.375(4)
_cell_angle_gamma                90
_cell_volume                     1784.69(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12703
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      33.00
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15137
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3970
_reflns_number_total             6095
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.392
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.043
_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)+(0.0617P)²+0.1077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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
P1 P 0.33126(3) 0.40513(3) 0.78242(3) 0.02759(10) Uani 1 1 d . . . . .
N1 N 0.11930(10) 0.46842(9) 0.82886(10) 0.0307(3) Uani 1 1 d . . . . .
C1 C 0.23218(11) 0.50025(10) 0.81741(10) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.27133(11) 0.59262(10) 0.84141(10) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.351299 0.611892 0.830933 0.030 Uiso 1 1 calc R . . . .
C3 C 0.19456(12) 0.65725(10) 0.88064(11) 0.0276(3) Uani 1 1 d . . . . .
C4 C 0.07735(13) 0.62348(11) 0.89047(12) 0.0341(3) Uani 1 1 d . . . . .
H4 H 0.020005 0.664206 0.915678 0.041 Uiso 1 1 calc R . . . .
C5 C 0.04468(12) 0.53098(12) 0.86359(13) 0.0356(3) Uani 1 1 d . . . . .
H5 H -0.036215 0.510583 0.870270 0.043 Uiso 1 1 calc R . . . .
C6 C 0.23452(14) 0.75848(11) 0.91378(12) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.36569(16) 0.78048(12) 0.89613(15) 0.0453(4) Uani 1 1 d . . . . .
H7A H 0.427463 0.739088 0.945587 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.386730 0.846156 0.917081 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.367101 0.770310 0.814396 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.23563(18) 0.77206(13) 1.04363(14) 0.0483(4) Uani 1 1 d . . . . .
H8A H 0.151385 0.759640 1.055963 0.072 Uiso 1 1 calc GR . . . .
H8B H 0.260158 0.836807 1.066735 0.072 Uiso 1 1 calc GR . . . .
H8C H 0.296067 0.728370 1.090635 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.13915(19) 0.82694(13) 0.84036(16) 0.0524(4) Uani 1 1 d . . . . .
H9A H 0.135615 0.816681 0.757640 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.165356 0.891765 0.861276 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.055711 0.815982 0.855403 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.46976(11) 0.46921(9) 0.76271(11) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.57226(12) 0.47022(12) 0.85822(12) 0.0347(3) Uani 1 1 d . . . . .
H11 H 0.566475 0.438225 0.927383 0.042 Uiso 1 1 calc R . . . .
C12 C 0.68217(13) 0.51690(14) 0.85418(13) 0.0429(4) Uani 1 1 d . . . . .
H12 H 0.751023 0.517154 0.920227 0.052 Uiso 1 1 calc R . . . .
C13 C 0.69152(13) 0.56313(13) 0.75391(14) 0.0389(3) Uani 1 1 d . . . . .
H13 H 0.767150 0.594970 0.750765 0.047 Uiso 1 1 calc R . . . .
C14 C 0.59113(13) 0.56325(12) 0.65798(13) 0.0355(3) Uani 1 1 d . . . . .
H14 H 0.597803 0.595426 0.589191 0.043 Uiso 1 1 calc R . . . .
C15 C 0.48065(13) 0.51648(11) 0.66191(12) 0.0310(3) Uani 1 1 d . . . . .
H15 H 0.412030 0.516622 0.595660 0.037 Uiso 1 1 calc R . . . .
C16 C 0.24707(12) 0.37452(10) 0.63469(12) 0.0283(3) Uani 1 1 d . . . . .
C17 C 0.16709(13) 0.43427(12) 0.55788(12) 0.0347(3) Uani 1 1 d . . . . .
H17 H 0.155573 0.497163 0.580416 0.042 Uiso 1 1 calc R . . . .
C18 C 0.10402(14) 0.40270(14) 0.44862(13) 0.0450(4) Uani 1 1 d . . . . .
H18 H 0.049813 0.444090 0.396932 0.054 Uiso 1 1 calc R . . . .
C19 C 0.11969(17) 0.31201(16) 0.41508(15) 0.0523(5) Uani 1 1 d . . . . .
H19 H 0.075859 0.290532 0.340562 0.063 Uiso 1 1 calc R . . . .
C20 C 0.19934(19) 0.25189(13) 0.48981(17) 0.0575(5) Uani 1 1 d . . . . .
H20 H 0.210417 0.189146 0.466465 0.069 Uiso 1 1 calc R . . . .
C21 C 0.26315(16) 0.28305(11) 0.59888(15) 0.0425(4) Uani 1 1 d . . . . .
H21 H 0.318299 0.241549 0.649553 0.051 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
P1 C1 1.8379(13) . ?
P1 C10 1.8259(13) . ?
P1 C16 1.8270(14) . ?
N1 C1 1.3487(16) . ?
N1 C5 1.3336(19) . ?
C1 C2 1.3904(19) . ?
C2 C3 1.3935(18) . ?
C3 C4 1.3966(19) . ?
C3 C6 1.529(2) . ?
C4 C5 1.381(2) . ?
C6 C7 1.527(2) . ?
C6 C8 1.543(2) . ?
C6 C9 1.538(2) . ?
C10 C11 1.3934(18) . ?
C10 C15 1.3963(19) . ?
C11 C12 1.382(2) . ?
C12 C13 1.379(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.388(2) . ?
C16 C17 1.393(2) . ?
C16 C21 1.392(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.372(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.388(2) . ?

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
C10 P1 C1 102.07(6) . . ?
C10 P1 C16 104.21(6) . . ?
C16 P1 C1 101.43(6) . . ?
C5 N1 C1 116.38(12) . . ?
N1 C1 P1 111.99(10) . . ?
N1 C1 C2 122.79(12) . . ?
C2 C1 P1 124.91(9) . . ?
C1 C2 C3 120.73(11) . . ?
C2 C3 C4 115.72(13) . . ?
C2 C3 C6 123.26(12) . . ?
C4 C3 C6 121.01(12) . . ?
C5 C4 C3 120.10(13) . . ?
N1 C5 C4 124.25(12) . . ?
C3 C6 C8 107.97(13) . . ?
C3 C6 C9 109.63(13) . . ?
C7 C6 C3 112.28(12) . . ?
C7 C6 C8 108.55(13) . . ?
C7 C6 C9 109.10(14) . . ?
C9 C6 C8 109.26(13) . . ?
C11 C10 P1 115.81(10) . . ?
C11 C10 C15 118.35(12) . . ?
C15 C10 P1 125.84(10) . . ?
C12 C11 C10 121.20(13) . . ?
C13 C12 C11 119.75(14) . . ?
C12 C13 C14 120.18(14) . . ?
C13 C14 C15 120.15(14) . . ?
C14 C15 C10 120.37(13) . . ?
C17 C16 P1 125.29(11) . . ?
C21 C16 P1 116.24(12) . . ?
C21 C16 C17 118.44(14) . . ?
C18 C17 C16 120.61(16) . . ?
C19 C18 C17 120.27(17) . . ?
C18 C19 C20 119.95(16) . . ?
C19 C20 C21 120.11(16) . . ?
C20 C21 C16 120.61(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmb049
_database_code_depnum_ccdc_archive 'CCDC 1919267'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H38 Cu2 F6 I2 N P3'
_chemical_formula_sum            'C53 H38 Cu2 F6 I2 N P3'
_chemical_formula_weight         1276.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9070(5)
_cell_length_b                   12.6700(2)
_cell_length_c                   20.7952(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.210(2)
_cell_angle_gamma                90
_cell_volume                     4849.71(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35304
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    12.531
_exptl_absorpt_correction_T_max  0.0187
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0150
0 0 -1 0.1200
-1 0 0 0.0990
1 0 0 0.1180
1 -2 0 0.1140
-1 2 0 0.0530
-1 -1 0 0.0790
1 0 -1 0.1440
1 1 0 0.1140

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16081
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        62.991
_diffrn_reflns_theta_max         62.991
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7328
_reflns_number_total             7497
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.438
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.080
_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)+(0.0446P)²+3.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0714
_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), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32),
 C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53)
;
_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
Cu1 Cu 0.20499(2) 0.17426(3) 0.20583(2) 0.02777(10) Uani 1 1 d . . . . .
Cu2 Cu 0.31562(2) 0.08156(3) 0.16343(2) 0.03174(10) Uani 1 1 d . . . . .
I1 I 0.34344(2) 0.21994(2) 0.26453(2) 0.03307(7) Uani 1 1 d . . . . .
I2 I 0.19575(2) -0.02850(2) 0.16775(2) 0.03501(7) Uani 1 1 d . . . . .
P1 P 0.18594(4) 0.27842(5) 0.11621(3) 0.02734(15) Uani 1 1 d . . . . .
P2 P 0.13925(4) 0.19624(5) 0.28231(3) 0.02634(14) Uani 1 1 d . . . . .
P3 P 0.41328(4) -0.02556(5) 0.18132(3) 0.02937(16) Uani 1 1 d . . . . .
F1 F 0.16208(11) -0.17705(18) 0.45813(11) 0.0582(5) Uani 1 1 d . . . . .
F2 F 0.23116(14) 0.56296(17) 0.45869(10) 0.0610(6) Uani 1 1 d . . . . .
F3 F -0.17765(10) 0.21652(17) 0.16658(12) 0.0564(5) Uani 1 1 d . . . . .
F4 F 0.51327(11) -0.1343(2) 0.46552(9) 0.0590(6) Uani 1 1 d . . . . .
F5 F 0.37223(13) -0.42188(17) 0.02545(10) 0.0581(5) Uani 1 1 d . . . . .
F6 F 0.66212(12) 0.19545(19) 0.11168(13) 0.0632(6) Uani 1 1 d . . . . .
N1 N 0.29608(12) 0.17505(19) 0.07817(11) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.25234(15) 0.2600(2) 0.06427(13) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.25522(16) 0.3269(2) 0.01203(15) 0.0357(6) Uani 1 1 d . . . . .
H2 H 0.2239 0.3864 0.0032 0.043 Uiso 1 1 calc R . . . .
C3 C 0.30382(17) 0.3068(3) -0.02695(15) 0.0389(7) Uani 1 1 d . . . . .
H3 H 0.3076 0.3535 -0.0617 0.047 Uiso 1 1 calc R . . . .
C4 C 0.34674(17) 0.2178(3) -0.01458(15) 0.0383(7) Uani 1 1 d . . . . .
H4 H 0.3791 0.2002 -0.0418 0.046 Uiso 1 1 calc R . . . .
C5 C 0.34164(16) 0.1550(3) 0.03818(15) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.3718 0.0944 0.0470 0.042 Uiso 1 1 calc R . . . .
C6 C 0.09783(15) 0.2678(2) 0.05671(14) 0.0311(6) Uani 1 1 d . . . . .
C7 C 0.06599(17) 0.3506(3) 0.01591(15) 0.0366(7) Uani 1 1 d . . . . .
H7 H 0.0906 0.4162 0.0173 0.044 Uiso 1 1 calc R . . . .
C8 C -0.00157(17) 0.3372(3) -0.02659(15) 0.0409(7) Uani 1 1 d . . . . .
H8 H -0.0232 0.3943 -0.0537 0.049 Uiso 1 1 calc R . . . .
C9 C -0.03762(18) 0.2425(3) -0.03002(17) 0.0492(8) Uani 1 1 d . . . . .
H9 H -0.0837 0.2338 -0.0596 0.059 Uiso 1 1 calc R . . . .
C10 C -0.00651(19) 0.1603(3) 0.0096(2) 0.0562(9) Uani 1 1 d . . . . .
H10 H -0.0310 0.0945 0.0071 0.067 Uiso 1 1 calc R . . . .
C11 C 0.06048(18) 0.1727(3) 0.05343(18) 0.0457(8) Uani 1 1 d . . . . .
H11 H 0.0809 0.1158 0.0813 0.055 Uiso 1 1 calc R . . . .
C12 C 0.19278(16) 0.4192(2) 0.13677(13) 0.0310(6) Uani 1 1 d . . . . .
C13 C 0.13373(18) 0.4674(3) 0.15485(15) 0.0399(7) Uani 1 1 d . . . . .
H13 H 0.0900 0.4289 0.1520 0.048 Uiso 1 1 calc R . . . .
C14 C 0.1384(2) 0.5701(3) 0.17674(17) 0.0499(9) Uani 1 1 d . . . . .
H14 H 0.0977 0.6024 0.1883 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2022(2) 0.6266(3) 0.18201(18) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.2049 0.6980 0.1964 0.066 Uiso 1 1 calc R . . . .
C16 C 0.2616(2) 0.5793(3) 0.1664(2) 0.0584(10) Uani 1 1 d . . . . .
H16 H 0.3058 0.6174 0.1710 0.070 Uiso 1 1 calc R . . . .
C17 C 0.2567(2) 0.4746(3) 0.14368(18) 0.0459(8) Uani 1 1 d . . . . .
H17 H 0.2977 0.4417 0.1330 0.055 Uiso 1 1 calc R . . . .
C18 C 0.14342(15) 0.0822(2) 0.33714(13) 0.0284(6) Uani 1 1 d . . . . .
C19 C 0.20826(16) 0.0255(2) 0.35325(14) 0.0314(6) Uani 1 1 d . . . . .
H19 H 0.2481 0.0467 0.3355 0.038 Uiso 1 1 calc R . . . .
C20 C 0.21541(17) -0.0613(3) 0.39481(15) 0.0378(7) Uani 1 1 d . . . . .
H20 H 0.2599 -0.0990 0.4065 0.045 Uiso 1 1 calc R . . . .
C21 C 0.15631(17) -0.0915(2) 0.41879(15) 0.0376(7) Uani 1 1 d . . . . .
C22 C 0.09115(17) -0.0398(3) 0.40245(16) 0.0386(7) Uani 1 1 d . . . . .
H22 H 0.0509 -0.0636 0.4187 0.046 Uiso 1 1 calc R . . . .
C23 C 0.08491(17) 0.0481(2) 0.36171(15) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.0402 0.0853 0.3505 0.043 Uiso 1 1 calc R . . . .
C24 C 0.16391(15) 0.3091(2) 0.33754(13) 0.0280(6) Uani 1 1 d . . . . .
C25 C 0.14229(16) 0.3196(2) 0.39711(15) 0.0352(6) Uani 1 1 d . . . . .
H25 H 0.1121 0.2674 0.4099 0.042 Uiso 1 1 calc R . . . .
C26 C 0.16475(18) 0.4059(3) 0.43772(15) 0.0391(7) Uani 1 1 d . . . . .
H26 H 0.1501 0.4136 0.4782 0.047 Uiso 1 1 calc R . . . .
C27 C 0.20847(18) 0.4798(2) 0.41837(15) 0.0398(7) Uani 1 1 d . . . . .
C28 C 0.23014(17) 0.4735(2) 0.35990(16) 0.0372(7) Uani 1 1 d . . . . .
H28 H 0.2598 0.5267 0.3474 0.045 Uiso 1 1 calc R . . . .
C29 C 0.20727(15) 0.3868(2) 0.31957(14) 0.0315(6) Uani 1 1 d . . . . .
H29 H 0.2216 0.3807 0.2788 0.038 Uiso 1 1 calc R . . . .
C30 C 0.04128(15) 0.2099(2) 0.24817(14) 0.0307(6) Uani 1 1 d . . . . .
C31 C -0.00066(17) 0.2916(2) 0.26262(16) 0.0367(7) Uani 1 1 d . . . . .
H31 H 0.0212 0.3461 0.2919 0.044 Uiso 1 1 calc R . . . .
C32 C -0.07502(18) 0.2946(3) 0.23442(18) 0.0431(8) Uani 1 1 d . . . . .
H32 H -0.1042 0.3506 0.2443 0.052 Uiso 1 1 calc R . . . .
C33 C -0.10508(16) 0.2157(3) 0.19255(16) 0.0395(7) Uani 1 1 d . . . . .
C34 C -0.06446(18) 0.1337(3) 0.17614(18) 0.0472(8) Uani 1 1 d . . . . .
H34 H -0.0866 0.0801 0.1463 0.057 Uiso 1 1 calc R . . . .
C35 C 0.00921(17) 0.1316(3) 0.20419(17) 0.0439(8) Uani 1 1 d . . . . .
H35 H 0.0382 0.0761 0.1933 0.053 Uiso 1 1 calc R . . . .
C36 C 0.44708(16) -0.0613(2) 0.26857(14) 0.0308(6) Uani 1 1 d . . . . .
C37 C 0.51841(16) -0.0933(2) 0.29483(15) 0.0342(6) Uani 1 1 d . . . . .
H37 H 0.5519 -0.0970 0.2671 0.041 Uiso 1 1 calc R . . . .
C38 C 0.54102(16) -0.1201(3) 0.36164(15) 0.0373(7) Uani 1 1 d . . . . .
H38 H 0.5891 -0.1442 0.3795 0.045 Uiso 1 1 calc R . . . .
C39 C 0.49179(18) -0.1105(3) 0.40076(15) 0.0412(7) Uani 1 1 d . . . . .
C40 C 0.42113(17) -0.0776(3) 0.37668(15) 0.0384(7) Uani 1 1 d . . . . .
H40 H 0.3886 -0.0708 0.4051 0.046 Uiso 1 1 calc R . . . .
C41 C 0.39893(16) -0.0548(2) 0.30996(15) 0.0351(6) Uani 1 1 d . . . . .
H41 H 0.3500 -0.0344 0.2922 0.042 Uiso 1 1 calc R . . . .
C42 C 0.40269(16) -0.1496(2) 0.13525(14) 0.0336(6) Uani 1 1 d . . . . .
C43 C 0.34033(17) -0.1634(3) 0.08593(15) 0.0392(7) Uani 1 1 d . . . . .
H43 H 0.3041 -0.1100 0.0780 0.047 Uiso 1 1 calc R . . . .
C44 C 0.33047(19) -0.2552(3) 0.04783(16) 0.0451(8) Uani 1 1 d . . . . .
H44 H 0.2882 -0.2645 0.0135 0.054 Uiso 1 1 calc R . . . .
C45 C 0.38271(19) -0.3312(3) 0.06096(16) 0.0417(7) Uani 1 1 d . . . . .
C46 C 0.44599(19) -0.3201(3) 0.10899(17) 0.0443(8) Uani 1 1 d . . . . .
H46 H 0.4822 -0.3736 0.1161 0.053 Uiso 1 1 calc R . . . .
C47 C 0.45536(19) -0.2289(3) 0.14657(16) 0.0415(7) Uani 1 1 d . . . . .
H47 H 0.4981 -0.2201 0.1805 0.050 Uiso 1 1 calc R . . . .
C48 C 0.49382(16) 0.0334(2) 0.16058(15) 0.0334(6) Uani 1 1 d . . . . .
C49 C 0.52925(18) 0.1132(3) 0.20076(16) 0.0415(7) Uani 1 1 d . . . . .
H49 H 0.5139 0.1312 0.2398 0.050 Uiso 1 1 calc R . . . .
C50 C 0.58685(19) 0.1675(3) 0.18505(18) 0.0459(8) Uani 1 1 d . . . . .
H50 H 0.6117 0.2213 0.2132 0.055 Uiso 1 1 calc R . . . .
C51 C 0.60675(18) 0.1411(3) 0.12768(18) 0.0463(8) Uani 1 1 d . . . . .
C52 C 0.57334(19) 0.0630(3) 0.08656(18) 0.0510(9) Uani 1 1 d . . . . .
H52 H 0.5884 0.0466 0.0472 0.061 Uiso 1 1 calc R . . . .
C53 C 0.51655(18) 0.0078(3) 0.10369(17) 0.0445(8) Uani 1 1 d . . . . .
H53 H 0.4932 -0.0477 0.0762 0.053 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
Cu1 Cu2 2.7158(5) . ?
Cu1 I1 2.6865(4) . ?
Cu1 I2 2.6821(4) . ?
Cu1 P1 2.2447(8) . ?
Cu1 P2 2.2482(8) . ?
Cu2 I1 2.6954(5) . ?
Cu2 I2 2.6800(5) . ?
Cu2 P3 2.2530(8) . ?
Cu2 N1 2.094(2) . ?
P1 C1 1.849(3) . ?
P1 C6 1.839(3) . ?
P1 C12 1.832(3) . ?
P2 C18 1.831(3) . ?
P2 C24 1.826(3) . ?
P2 C30 1.834(3) . ?
P3 C36 1.837(3) . ?
P3 C42 1.828(3) . ?
P3 C48 1.834(3) . ?
F1 C21 1.347(4) . ?
F2 C27 1.354(4) . ?
F3 C33 1.355(4) . ?
F4 C39 1.349(4) . ?
F5 C45 1.355(4) . ?
F6 C51 1.356(4) . ?
N1 C1 1.348(4) . ?
N1 C5 1.351(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.378(5) . ?
C4 C5 1.376(4) . ?
C6 C7 1.397(4) . ?
C6 C11 1.391(5) . ?
C7 C8 1.388(4) . ?
C8 C9 1.374(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.389(5) . ?
C12 C13 1.397(4) . ?
C12 C17 1.375(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.376(6) . ?
C16 C17 1.405(5) . ?
C18 C19 1.394(4) . ?
C18 C23 1.389(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.368(5) . ?
C22 C23 1.388(4) . ?
C24 C25 1.397(4) . ?
C24 C29 1.386(4) . ?
C25 C26 1.388(5) . ?
C26 C27 1.369(5) . ?
C27 C28 1.371(5) . ?
C28 C29 1.390(4) . ?
C30 C31 1.378(4) . ?
C30 C35 1.391(4) . ?
C31 C32 1.395(5) . ?
C32 C33 1.361(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.382(5) . ?
C36 C37 1.395(4) . ?
C36 C41 1.391(4) . ?
C37 C38 1.399(4) . ?
C38 C39 1.374(5) . ?
C39 C40 1.380(5) . ?
C40 C41 1.385(4) . ?
C42 C43 1.386(4) . ?
C42 C47 1.396(4) . ?
C43 C44 1.396(5) . ?
C44 C45 1.362(5) . ?
C45 C46 1.379(5) . ?
C46 C47 1.383(5) . ?
C48 C49 1.383(5) . ?
C48 C53 1.386(5) . ?
C49 C50 1.388(5) . ?
C50 C51 1.372(5) . ?
C51 C52 1.365(5) . ?
C52 C53 1.394(5) . ?

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
I1 Cu1 Cu2 59.856(13) . . ?
I2 Cu1 Cu2 59.531(13) . . ?
I2 Cu1 I1 109.356(14) . . ?
P1 Cu1 Cu2 88.51(2) . . ?
P1 Cu1 I1 101.85(2) . . ?
P1 Cu1 I2 109.31(2) . . ?
P1 Cu1 P2 120.32(3) . . ?
P2 Cu1 Cu2 150.99(3) . . ?
P2 Cu1 I1 106.90(2) . . ?
P2 Cu1 I2 108.56(2) . . ?
I1 Cu2 Cu1 59.532(12) . . ?
I2 Cu2 Cu1 59.610(13) . . ?
I2 Cu2 I1 109.153(15) . . ?
P3 Cu2 Cu1 150.45(3) . . ?
P3 Cu2 I1 104.87(2) . . ?
P3 Cu2 I2 110.39(3) . . ?
N1 Cu2 Cu1 91.74(6) . . ?
N1 Cu2 I1 104.94(7) . . ?
N1 Cu2 I2 109.62(6) . . ?
N1 Cu2 P3 117.39(7) . . ?
Cu1 I1 Cu2 60.612(12) . . ?
Cu2 I2 Cu1 60.859(12) . . ?
C1 P1 Cu1 114.16(9) . . ?
C6 P1 Cu1 117.66(10) . . ?
C6 P1 C1 103.26(12) . . ?
C12 P1 Cu1 112.91(9) . . ?
C12 P1 C1 103.79(13) . . ?
C12 P1 C6 103.48(13) . . ?
C18 P2 Cu1 113.00(9) . . ?
C18 P2 C30 102.20(13) . . ?
C24 P2 Cu1 116.03(9) . . ?
C24 P2 C18 104.92(12) . . ?
C24 P2 C30 105.05(13) . . ?
C30 P2 Cu1 114.24(9) . . ?
C36 P3 Cu2 113.48(10) . . ?
C42 P3 Cu2 116.36(10) . . ?
C42 P3 C36 106.11(13) . . ?
C42 P3 C48 102.98(14) . . ?
C48 P3 Cu2 114.13(9) . . ?
C48 P3 C36 102.27(13) . . ?
C1 N1 Cu2 127.90(19) . . ?
C1 N1 C5 117.6(2) . . ?
C5 N1 Cu2 113.66(19) . . ?
N1 C1 P1 116.2(2) . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 P1 122.2(2) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 118.9(3) . . ?
C5 C4 C3 118.4(3) . . ?
N1 C5 C4 123.6(3) . . ?
C7 C6 P1 123.5(2) . . ?
C11 C6 P1 117.9(2) . . ?
C11 C6 C7 118.5(3) . . ?
C8 C7 C6 120.1(3) . . ?
C9 C8 C7 120.9(3) . . ?
C10 C9 C8 119.4(3) . . ?
C9 C10 C11 120.6(4) . . ?
C10 C11 C6 120.4(3) . . ?
C13 C12 P1 118.0(2) . . ?
C17 C12 P1 122.3(2) . . ?
C17 C12 C13 119.1(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 120.3(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 119.7(4) . . ?
C12 C17 C16 120.4(3) . . ?
C19 C18 P2 117.8(2) . . ?
C23 C18 P2 123.4(2) . . ?
C23 C18 C19 118.8(3) . . ?
C20 C19 C18 120.9(3) . . ?
C21 C20 C19 118.3(3) . . ?
F1 C21 C20 118.9(3) . . ?
F1 C21 C22 118.6(3) . . ?
C22 C21 C20 122.4(3) . . ?
C21 C22 C23 118.8(3) . . ?
C22 C23 C18 120.7(3) . . ?
C25 C24 P2 123.2(2) . . ?
C29 C24 P2 117.9(2) . . ?
C29 C24 C25 118.8(3) . . ?
C26 C25 C24 120.3(3) . . ?
C27 C26 C25 118.8(3) . . ?
F2 C27 C26 118.5(3) . . ?
F2 C27 C28 118.5(3) . . ?
C26 C27 C28 122.9(3) . . ?
C27 C28 C29 117.8(3) . . ?
C24 C29 C28 121.4(3) . . ?
C31 C30 P2 124.5(2) . . ?
C31 C30 C35 119.5(3) . . ?
C35 C30 P2 115.9(2) . . ?
C30 C31 C32 120.2(3) . . ?
C33 C32 C31 118.9(3) . . ?
F3 C33 C32 119.1(3) . . ?
F3 C33 C34 118.5(3) . . ?
C32 C33 C34 122.4(3) . . ?
C33 C34 C35 118.3(3) . . ?
C34 C35 C30 120.6(3) . . ?
C37 C36 P3 123.1(2) . . ?
C41 C36 P3 117.9(2) . . ?
C41 C36 C37 119.1(3) . . ?
C36 C37 C38 120.5(3) . . ?
C39 C38 C37 118.2(3) . . ?
F4 C39 C38 118.7(3) . . ?
F4 C39 C40 118.4(3) . . ?
C38 C39 C40 122.9(3) . . ?
C39 C40 C41 118.2(3) . . ?
C40 C41 C36 121.1(3) . . ?
C43 C42 P3 117.9(2) . . ?
C43 C42 C47 119.2(3) . . ?
C47 C42 P3 122.8(2) . . ?
C42 C43 C44 120.4(3) . . ?
C45 C44 C43 118.6(3) . . ?
F5 C45 C44 118.8(3) . . ?
F5 C45 C46 118.4(3) . . ?
C44 C45 C46 122.8(3) . . ?
C45 C46 C47 118.2(3) . . ?
C46 C47 C42 120.8(3) . . ?
C49 C48 P3 118.0(2) . . ?
C49 C48 C53 119.0(3) . . ?
C53 C48 P3 122.8(2) . . ?
C48 C49 C50 121.2(3) . . ?
C51 C50 C49 118.0(3) . . ?
F6 C51 C50 118.1(3) . . ?
F6 C51 C52 119.1(3) . . ?
C52 C51 C50 122.8(3) . . ?
C51 C52 C53 118.5(3) . . ?
C48 C53 C52 120.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmb057
_database_code_depnum_ccdc_archive 'CCDC 1919269'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Cu2 F6 I2 N P3, C5 H12'
_chemical_formula_sum            'C59 H52 Cu2 F6 I2 N P3'
_chemical_formula_weight         1362.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.9997(6)
_cell_length_b                   12.9197(5)
_cell_length_c                   23.7991(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.080(2)
_cell_angle_gamma                90
_cell_volume                     5712.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50057
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      73.18
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    10.677
_exptl_absorpt_correction_T_max  0.3089
_exptl_absorpt_correction_T_min  0.0177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 30 0.0509
-1 -1 -30 0.0488
10 -5 -2 0.0288
-30 17 10 0.0285
-30 -25 -2 0.0425
30 26 1 0.0426

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22256
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        64.000
_diffrn_reflns_theta_max         64.000
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7879
_reflns_number_total             9312
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         4.411
_refine_diff_density_min         -4.412
_refine_diff_density_rms         0.413
_refine_ls_extinction_coef       0.00124(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9312
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.1216
_refine_ls_restrained_S_all      1.266
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2920
_refine_ls_wR_factor_ref         0.2999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C56-C55 = C57-C56 = C58-C57 = C59-C58
 1.54 with sigma of 0.02
 C55-C57
 2.51 with sigma of 0.02
 C56-C58
 2.51 with sigma of 0.02
 C57-C59
 2.51 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
3.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C), C59(H59A,H59B,H59C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45),
  C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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
I1 I 0.40203(3) 0.96408(4) 0.22609(2) 0.0367(3) Uani 1 1 d . . . . .
I2 I 0.55241(3) 1.20781(4) 0.30071(3) 0.0405(3) Uani 1 1 d . . . . .
Cu1 Cu 0.54003(7) 1.00711(10) 0.27050(6) 0.0348(4) Uani 1 1 d . . . . .
Cu2 Cu 0.43527(7) 1.10395(10) 0.31324(6) 0.0335(4) Uani 1 1 d . . . . .
P1 P 0.55821(12) 0.90532(17) 0.34875(9) 0.0299(5) Uani 1 1 d . . . . .
P2 P 0.61011(13) 0.99053(19) 0.20550(10) 0.0359(6) Uani 1 1 d . . . . .
P3 P 0.34298(12) 1.21632(16) 0.30182(10) 0.0311(5) Uani 1 1 d . . . . .
F1 F 0.9113(4) 0.9647(8) 0.3373(4) 0.084(3) Uani 1 1 d . . . . .
F2 F 0.5877(6) 1.3420(9) 0.0412(5) 0.108(4) Uani 1 1 d . . . . .
F3 F 0.5611(7) 0.6321(9) 0.0474(5) 0.129(5) Uani 1 1 d . . . . .
F4 F 0.2402(5) 1.3089(7) 0.0532(3) 0.075(2) Uani 1 1 d . . . . .
F5 F 0.4037(5) 1.6173(6) 0.4242(4) 0.078(2) Uani 1 1 d . . . . .
F6 F 0.0831(4) 1.0332(6) 0.3649(4) 0.072(2) Uani 1 1 d . . . . .
N1 N 0.4521(4) 1.0094(6) 0.3862(3) 0.0309(16) Uani 1 1 d . . . . .
C1 C 0.4914(5) 0.9217(7) 0.3939(4) 0.0300(18) Uani 1 1 d . . . . .
C2 C 0.4856(5) 0.8505(7) 0.4374(4) 0.0320(18) Uani 1 1 d . . . . .
H2 H 0.513641 0.788972 0.441817 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4385(5) 0.8703(7) 0.4744(4) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.4010(5) 0.9619(7) 0.4670(4) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.370463 0.980177 0.492364 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4080(5) 1.0285(7) 0.4217(4) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.380005 1.089984 0.416195 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4303(6) 0.7966(8) 0.5207(4) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.453917 0.730989 0.515251 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.379011 0.784221 0.519080 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.452482 0.825988 0.558148 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.5535(5) 0.7686(8) 0.3310(4) 0.0362(19) Uani 1 1 d . . . . .
C8 C 0.4860(6) 0.7195(8) 0.3142(5) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.442991 0.755682 0.316106 0.054 Uiso 1 1 calc R . . . .
C9 C 0.4830(7) 0.6163(9) 0.2947(5) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.437430 0.583531 0.284029 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5432(7) 0.5615(10) 0.2905(5) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.540223 0.491357 0.278214 0.070 Uiso 1 1 calc R . . . .
C11 C 0.6099(8) 0.6133(11) 0.3050(5) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.652436 0.578333 0.300556 0.075 Uiso 1 1 calc R . . . .
C12 C 0.6149(6) 0.7127(9) 0.3253(5) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.660872 0.744439 0.335812 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6412(5) 0.9162(8) 0.4038(4) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.6658(5) 0.8442(8) 0.4463(4) 0.040(2) Uani 1 1 d . . . . .
H14 H 0.638952 0.782648 0.447830 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7280(7) 0.8597(11) 0.4862(5) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.744505 0.807743 0.514144 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7669(7) 0.9495(12) 0.4865(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.808341 0.961833 0.515815 0.073 Uiso 1 1 calc R . . . .
C17 C 0.7450(6) 1.0211(11) 0.4439(5) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.773136 1.081355 0.442296 0.066 Uiso 1 1 calc R . . . .
C18 C 0.6828(6) 1.0062(10) 0.4037(5) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.667531 1.057609 0.375157 0.060 Uiso 1 1 calc R . . . .
C19 C 0.7036(6) 0.9794(8) 0.2413(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.7457(7) 0.8932(8) 0.2410(5) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.727185 0.835881 0.217522 0.062 Uiso 1 1 calc R . . . .
C21 C 0.8159(7) 0.8878(10) 0.2749(6) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.843426 0.826223 0.275632 0.075 Uiso 1 1 calc R . . . .
C22 C 0.8437(6) 0.9701(11) 0.3062(6) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.8032(6) 1.0589(10) 0.3079(5) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.823734 1.115808 0.330912 0.061 Uiso 1 1 calc R . . . .
C24 C 0.7347(6) 1.0656(8) 0.2772(5) 0.046(2) Uani 1 1 d . . . . .
H24 H 0.707186 1.126419 0.279175 0.055 Uiso 1 1 calc R . . . .
C25 C 0.6081(6) 1.1015(8) 0.1566(4) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.6684(6) 1.1388(9) 0.1400(5) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.714410 1.109554 0.154887 0.060 Uiso 1 1 calc R . . . .
C27 C 0.6606(8) 1.2206(10) 0.1007(5) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.701887 1.246735 0.088817 0.075 Uiso 1 1 calc R . . . .
C28 C 0.5983(8) 1.2615(11) 0.0801(6) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.5353(8) 1.2250(15) 0.0959(7) 0.081(5) Uani 1 1 d . . . . .
H29 H 0.489847 1.255089 0.080080 0.097 Uiso 1 1 calc R . . . .
C30 C 0.5411(7) 1.1455(12) 0.1344(6) 0.065(4) Uani 1 1 d . . . . .
H30 H 0.499452 1.120145 0.146034 0.078 Uiso 1 1 calc R . . . .
C31 C 0.5956(6) 0.8804(8) 0.1564(4) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.5528(7) 0.7989(9) 0.1672(6) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.531118 0.801944 0.199641 0.065 Uiso 1 1 calc R . . . .
C33 C 0.5408(7) 0.7115(9) 0.1307(8) 0.070(4) Uani 1 1 d . . . . .
H33 H 0.512461 0.654661 0.138285 0.084 Uiso 1 1 calc R . . . .
C34 C 0.5726(10) 0.7132(10) 0.0834(7) 0.076(5) Uani 1 1 d . . . . .
C35 C 0.6180(13) 0.7910(13) 0.0732(6) 0.094(6) Uani 1 1 d . . . . .
H35 H 0.641986 0.786936 0.041969 0.112 Uiso 1 1 calc R . . . .
C36 C 0.6273(11) 0.8733(11) 0.1091(6) 0.081(5) Uani 1 1 d . . . . .
H36 H 0.656898 0.928772 0.101558 0.098 Uiso 1 1 calc R . . . .
C37 C 0.3081(5) 1.2490(7) 0.2254(4) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.3553(6) 1.2413(9) 0.1877(5) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.403985 1.222122 0.202128 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3322(7) 1.2613(10) 0.1301(5) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.363933 1.255112 0.104273 0.065 Uiso 1 1 calc R . . . .
C40 C 0.2614(7) 1.2905(9) 0.1108(5) 0.054(3) Uani 1 1 d . . . . .
C41 C 0.2134(6) 1.2967(8) 0.1459(5) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.164636 1.314649 0.130893 0.055 Uiso 1 1 calc R . . . .
C42 C 0.2371(5) 1.2763(7) 0.2037(5) 0.040(2) Uani 1 1 d . . . . .
H42 H 0.204443 1.281135 0.228785 0.048 Uiso 1 1 calc R . . . .
C43 C 0.3599(5) 1.3411(7) 0.3375(4) 0.039(2) Uani 1 1 d . . . . .
C44 C 0.3105(6) 1.4247(8) 0.3252(5) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.267591 1.417702 0.296674 0.055 Uiso 1 1 calc R . . . .
C45 C 0.3258(7) 1.5172(8) 0.3556(5) 0.054(3) Uani 1 1 d . . . . .
H45 H 0.293675 1.574295 0.348171 0.064 Uiso 1 1 calc R . . . .
C46 C 0.3894(8) 1.5238(8) 0.3970(5) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.4377(7) 1.4503(10) 0.4073(6) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.482240 1.460526 0.433525 0.072 Uiso 1 1 calc R . . . .
C48 C 0.4213(6) 1.3543(9) 0.3782(5) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.453957 1.298192 0.387317 0.058 Uiso 1 1 calc R . . . .
C49 C 0.2625(5) 1.1692(6) 0.3237(4) 0.0334(19) Uani 1 1 d . . . . .
C50 C 0.2208(6) 1.2219(8) 0.3544(5) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.233936 1.290743 0.366125 0.053 Uiso 1 1 calc R . . . .
C51 C 0.1603(6) 1.1791(10) 0.3692(5) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.131902 1.216848 0.390563 0.063 Uiso 1 1 calc R . . . .
C52 C 0.1434(6) 1.0791(9) 0.3513(5) 0.048(2) Uani 1 1 d . . . . .
C53 C 0.1822(6) 1.0226(8) 0.3198(6) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.167935 0.954336 0.307494 0.060 Uiso 1 1 calc R . . . .
C54 C 0.2426(6) 1.0671(8) 0.3063(5) 0.050(3) Uani 1 1 d . . . . .
H54 H 0.270897 1.028725 0.285159 0.060 Uiso 1 1 calc R . . . .
C55 C 0.601(2) 1.062(4) -0.048(2) 0.24(2) Uiso 1 1 d D . . . .
H55A H 0.569506 1.084349 -0.084517 0.363 Uiso 1 1 calc R . . . .
H55B H 0.577783 1.005314 -0.031763 0.363 Uiso 1 1 calc R . . . .
H55C H 0.609367 1.120190 -0.021512 0.363 Uiso 1 1 calc R . . . .
C56 C 0.673(2) 1.025(6) -0.0604(15) 0.49(7) Uiso 1 1 d D . . . .
H56A H 0.664053 0.966566 -0.088132 0.593 Uiso 1 1 calc R . . . .
H56B H 0.695683 1.081611 -0.077866 0.593 Uiso 1 1 calc R . . . .
C57 C 0.7221(14) 0.990(2) -0.0057(14) 0.159(11) Uiso 1 1 d D . . . .
H57A H 0.695789 0.994575 0.026014 0.191 Uiso 1 1 calc R . . . .
H57B H 0.734077 0.915936 -0.009831 0.191 Uiso 1 1 calc R . . . .
C58 C 0.7906(17) 1.049(2) 0.0111(19) 0.216(18) Uiso 1 1 d D . . . .
H58A H 0.782078 1.111870 0.032510 0.259 Uiso 1 1 calc R . . . .
H58B H 0.806735 1.071313 -0.023994 0.259 Uiso 1 1 calc R . . . .
C59 C 0.8496(16) 0.983(3) 0.0485(17) 0.201(17) Uiso 1 1 d D . . . .
H59A H 0.893898 1.024293 0.058810 0.302 Uiso 1 1 calc R . . . .
H59B H 0.834012 0.962323 0.083508 0.302 Uiso 1 1 calc R . . . .
H59C H 0.858645 0.921805 0.027059 0.302 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
I1 Cu1 2.6722(14) . ?
I1 Cu2 2.7235(14) . ?
I2 Cu1 2.6880(15) . ?
I2 Cu2 2.6684(14) . ?
Cu1 Cu2 2.7219(18) . ?
Cu1 P1 2.247(3) . ?
Cu1 P2 2.253(3) . ?
Cu2 P3 2.249(3) . ?
Cu2 N1 2.091(7) . ?
P1 C1 1.839(9) . ?
P1 C7 1.814(10) . ?
P1 C13 1.832(10) . ?
P2 C19 1.807(11) . ?
P2 C25 1.841(10) . ?
P2 C31 1.826(10) . ?
P3 C37 1.849(9) . ?
P3 C43 1.819(10) . ?
P3 C49 1.820(10) . ?
F1 C22 1.341(14) . ?
F2 C28 1.378(15) . ?
F3 C34 1.342(15) . ?
F4 C40 1.365(13) . ?
F5 C46 1.370(12) . ?
F6 C52 1.387(13) . ?
N1 C1 1.349(12) . ?
N1 C5 1.331(13) . ?
C1 C2 1.407(13) . ?
C2 C3 1.403(14) . ?
C3 C4 1.374(14) . ?
C3 C6 1.489(13) . ?
C4 C5 1.408(14) . ?
C7 C8 1.411(15) . ?
C7 C12 1.403(14) . ?
C8 C9 1.410(15) . ?
C9 C10 1.366(18) . ?
C10 C11 1.41(2) . ?
C11 C12 1.368(17) . ?
C13 C14 1.382(15) . ?
C13 C18 1.408(16) . ?
C14 C15 1.367(16) . ?
C15 C16 1.38(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.370(17) . ?
C19 C20 1.374(15) . ?
C19 C24 1.453(14) . ?
C20 C21 1.408(18) . ?
C21 C22 1.34(2) . ?
C22 C23 1.388(18) . ?
C23 C24 1.356(16) . ?
C25 C26 1.376(15) . ?
C25 C30 1.392(17) . ?
C26 C27 1.399(17) . ?
C27 C28 1.29(2) . ?
C28 C29 1.41(2) . ?
C29 C30 1.367(19) . ?
C31 C32 1.386(16) . ?
C31 C36 1.387(18) . ?
C32 C33 1.413(18) . ?
C33 C34 1.39(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.35(2) . ?
C37 C38 1.398(15) . ?
C37 C42 1.386(14) . ?
C38 C39 1.375(15) . ?
C39 C40 1.380(18) . ?
C40 C41 1.360(18) . ?
C41 C42 1.380(15) . ?
C43 C44 1.421(14) . ?
C43 C48 1.361(15) . ?
C44 C45 1.396(15) . ?
C45 C46 1.393(19) . ?
C46 C47 1.307(19) . ?
C47 C48 1.422(16) . ?
C49 C50 1.366(14) . ?
C49 C54 1.410(13) . ?
C50 C51 1.387(16) . ?
C51 C52 1.377(16) . ?
C52 C53 1.367(16) . ?
C53 C54 1.380(17) . ?
C55 C56 1.53(2) . ?
C56 C57 1.51(2) . ?
C57 C58 1.490(19) . ?
C58 C59 1.534(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 60.58(4) . . ?
Cu2 I2 Cu1 61.08(4) . . ?
I1 Cu1 I2 109.28(5) . . ?
I1 Cu1 Cu2 60.64(4) . . ?
I2 Cu1 Cu2 59.10(4) . . ?
P1 Cu1 I1 100.02(7) . . ?
P1 Cu1 I2 110.69(8) . . ?
P1 Cu1 Cu2 87.54(7) . . ?
P1 Cu1 P2 120.21(10) . . ?
P2 Cu1 I1 112.38(8) . . ?
P2 Cu1 I2 104.13(8) . . ?
P2 Cu1 Cu2 152.11(9) . . ?
I2 Cu2 I1 108.33(5) . . ?
I2 Cu2 Cu1 59.81(4) . . ?
Cu1 Cu2 I1 58.78(4) . . ?
P3 Cu2 I1 106.60(7) . . ?
P3 Cu2 I2 108.02(8) . . ?
P3 Cu2 Cu1 149.80(9) . . ?
N1 Cu2 I1 102.4(2) . . ?
N1 Cu2 I2 113.6(2) . . ?
N1 Cu2 Cu1 92.6(2) . . ?
N1 Cu2 P3 117.2(2) . . ?
C1 P1 Cu1 114.3(3) . . ?
C7 P1 Cu1 112.7(3) . . ?
C7 P1 C1 104.0(4) . . ?
C7 P1 C13 103.5(5) . . ?
C13 P1 Cu1 120.5(3) . . ?
C13 P1 C1 99.7(4) . . ?
C19 P2 Cu1 110.4(3) . . ?
C19 P2 C25 104.4(5) . . ?
C19 P2 C31 104.0(5) . . ?
C25 P2 Cu1 115.0(4) . . ?
C31 P2 Cu1 118.8(4) . . ?
C31 P2 C25 102.8(5) . . ?
C37 P3 Cu2 112.1(3) . . ?
C43 P3 Cu2 117.3(3) . . ?
C43 P3 C37 104.4(4) . . ?
C43 P3 C49 103.9(4) . . ?
C49 P3 Cu2 115.5(3) . . ?
C49 P3 C37 102.0(4) . . ?
C1 N1 Cu2 126.0(6) . . ?
C5 N1 Cu2 114.3(6) . . ?
C5 N1 C1 118.2(8) . . ?
N1 C1 P1 116.6(7) . . ?
N1 C1 C2 121.6(8) . . ?
C2 C1 P1 121.7(7) . . ?
C3 C2 C1 120.1(8) . . ?
C2 C3 C6 121.8(9) . . ?
C4 C3 C2 117.3(9) . . ?
C4 C3 C6 120.9(9) . . ?
C3 C4 C5 119.6(9) . . ?
N1 C5 C4 123.1(9) . . ?
C8 C7 P1 120.1(7) . . ?
C12 C7 P1 121.5(8) . . ?
C12 C7 C8 117.8(10) . . ?
C9 C8 C7 119.3(10) . . ?
C10 C9 C8 122.6(11) . . ?
C9 C10 C11 117.3(11) . . ?
C12 C11 C10 121.5(12) . . ?
C11 C12 C7 121.4(11) . . ?
C14 C13 P1 125.6(8) . . ?
C14 C13 C18 117.0(10) . . ?
C18 C13 P1 117.5(8) . . ?
C15 C14 C13 121.5(11) . . ?
C14 C15 C16 120.8(12) . . ?
C17 C16 C15 119.1(11) . . ?
C18 C17 C16 120.4(13) . . ?
C17 C18 C13 121.1(11) . . ?
C20 C19 P2 125.4(8) . . ?
C20 C19 C24 117.3(10) . . ?
C24 C19 P2 117.1(8) . . ?
C19 C20 C21 121.4(11) . . ?
C22 C21 C20 119.7(12) . . ?
F1 C22 C23 119.9(13) . . ?
C21 C22 F1 119.1(12) . . ?
C21 C22 C23 121.0(11) . . ?
C24 C23 C22 120.9(11) . . ?
C23 C24 C19 119.7(10) . . ?
C26 C25 P2 123.1(8) . . ?
C26 C25 C30 119.9(10) . . ?
C30 C25 P2 117.0(8) . . ?
C25 C26 C27 118.6(11) . . ?
C28 C27 C26 121.5(12) . . ?
F2 C28 C29 114.7(12) . . ?
C27 C28 F2 123.8(13) . . ?
C27 C28 C29 121.5(12) . . ?
C30 C29 C28 118.5(12) . . ?
C29 C30 C25 120.1(12) . . ?
C32 C31 P2 119.3(9) . . ?
C32 C31 C36 118.2(11) . . ?
C36 C31 P2 122.5(9) . . ?
C31 C32 C33 121.2(13) . . ?
C34 C33 C32 116.4(12) . . ?
F3 C34 C33 117.8(16) . . ?
F3 C34 C35 118.8(17) . . ?
C35 C34 C33 123.4(12) . . ?
C36 C35 C34 117.8(15) . . ?
C35 C36 C31 122.9(14) . . ?
C38 C37 P3 118.0(7) . . ?
C42 C37 P3 123.1(8) . . ?
C42 C37 C38 118.9(9) . . ?
C39 C38 C37 120.9(10) . . ?
C38 C39 C40 117.9(11) . . ?
F4 C40 C39 116.3(12) . . ?
C41 C40 F4 120.8(11) . . ?
C41 C40 C39 122.9(10) . . ?
C40 C41 C42 118.7(10) . . ?
C41 C42 C37 120.7(10) . . ?
C44 C43 P3 122.2(8) . . ?
C48 C43 P3 119.0(8) . . ?
C48 C43 C44 118.8(9) . . ?
C45 C44 C43 119.2(10) . . ?
C46 C45 C44 118.3(11) . . ?
F5 C46 C45 116.4(11) . . ?
C47 C46 F5 119.4(12) . . ?
C47 C46 C45 124.0(10) . . ?
C46 C47 C48 117.9(11) . . ?
C43 C48 C47 121.6(11) . . ?
C50 C49 P3 127.0(7) . . ?
C50 C49 C54 118.2(10) . . ?
C54 C49 P3 114.8(8) . . ?
C49 C50 C51 122.8(10) . . ?
C52 C51 C50 116.6(10) . . ?
C51 C52 F6 118.6(10) . . ?
C53 C52 F6 117.8(10) . . ?
C53 C52 C51 123.6(10) . . ?
C52 C53 C54 118.3(10) . . ?
C53 C54 C49 120.5(10) . . ?
C57 C56 C55 111(2) . . ?
C58 C57 C56 115(2) . . ?
C57 C58 C59 111.2(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_jmb057              
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From I2              4.54 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
_vrf_PLAT972_jmb057              
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From I2             -4.56 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
_vrf_PLAT973_jmb057              
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu1       1.86 eA-3  
RESPONSE: Typical Fourier ripple close to heavy atom
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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# 
#######################################################################

data_jmb080_anw012
_database_code_depnum_ccdc_archive 'CCDC 1919271'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H46 Cu2 F6 I2 N P3'
_chemical_formula_sum            'C57 H46 Cu2 F6 I2 N P3'
_chemical_formula_weight         1332.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6116(7)
_cell_length_b                   17.2115(8)
_cell_length_c                   27.1045(9)
_cell_angle_alpha                103.391(3)
_cell_angle_beta                 100.214(4)
_cell_angle_gamma                101.155(4)
_cell_volume                     5461.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    103746
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      61.76
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    11.015
_exptl_absorpt_correction_T_max  0.2244
_exptl_absorpt_correction_T_min  0.0176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-Red32 and LANA.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0330
0 1 0 0.0340
0 0 -1 0.1310
-1 0 -2 0.0510
1 0 2 0.0350
-1 0 1 0.1360
0 0 1 0.1010
1 0 -1 0.1570

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47037
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         54.996
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17952
_reflns_number_total             20129
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.679
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         20129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+2.7243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48),
  C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
 C61(H61), C62(H62), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
  C75(H75), C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83),
 C84(H84), C86(H86), C87(H87), C89(H89), C90(H90), C92(H92), C93(H93), C95(H95),
  C96(H96), C98(H98), C99(H99), C101(H101), C102(H102), C104(H104), C105(H105),
 C107(H107), C108(H108), C110(H110), C111(H111), C113(H113), C114(H114)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_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
I1 I 0.38657(2) 0.78470(2) 0.40385(2) 0.04486(9) Uani 1 1 d . . . . .
I2 I 0.05846(2) 0.61666(2) 0.36493(2) 0.03513(8) Uani 1 1 d . . . . .
Cu1 Cu 0.18438(5) 0.76632(4) 0.42290(2) 0.03106(13) Uani 1 1 d . . . . .
Cu2 Cu 0.20783(5) 0.69722(4) 0.32477(2) 0.03439(14) Uani 1 1 d . . . . .
P1 P 0.09965(9) 0.85315(6) 0.39058(4) 0.0322(2) Uani 1 1 d . . . . .
P2 P 0.19715(8) 0.75289(6) 0.50443(4) 0.0314(2) Uani 1 1 d . . . . .
P3 P 0.25927(9) 0.60645(6) 0.26496(4) 0.0326(2) Uani 1 1 d . . . . .
F1 F 0.2706(3) 1.0686(2) 0.66605(13) 0.0792(11) Uani 1 1 d . . . . .
F2 F 0.5850(3) 0.6145(3) 0.55171(13) 0.0830(12) Uani 1 1 d . . . . .
F3 F -0.1990(3) 0.5532(2) 0.54506(18) 0.0893(12) Uani 1 1 d . . . . .
F4 F -0.0626(3) 0.4644(3) 0.05893(13) 0.0862(12) Uani 1 1 d . . . . .
F5 F 0.3215(3) 0.30554(18) 0.32559(13) 0.0657(8) Uani 1 1 d . . . . .
F6 F 0.6872(3) 0.7461(2) 0.2189(2) 0.0982(14) Uani 1 1 d . . . . .
N1 N 0.1305(3) 0.77929(19) 0.29459(12) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.0824(3) 0.8346(2) 0.31939(15) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.0231(4) 0.8795(3) 0.29345(16) 0.0391(9) Uani 1 1 d . . . . .
H2 H -0.011382 0.917083 0.312287 0.047 Uiso 1 1 calc R . . . .
C3 C 0.0136(4) 0.8701(3) 0.24002(17) 0.0395(9) Uani 1 1 d . . . . .
C4 C 0.0619(4) 0.8117(3) 0.21495(16) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.056475 0.801349 0.178495 0.045 Uiso 1 1 calc R . . . .
C5 C 0.1179(4) 0.7686(3) 0.24277(16) 0.0366(9) Uani 1 1 d . . . . .
H5 H 0.149719 0.728698 0.224319 0.044 Uiso 1 1 calc R . . . .
C6 C -0.0478(5) 0.9190(3) 0.2099(2) 0.0526(12) Uani 1 1 d . . . . .
C7 C -0.0895(10) 0.9809(6) 0.2437(3) 0.130(4) Uani 1 1 d . . . . .
H7A H -0.139719 0.953290 0.261584 0.195 Uiso 1 1 calc GR . . . .
H7B H -0.129749 1.009548 0.222356 0.195 Uiso 1 1 calc GR . . . .
H7C H -0.026739 1.020813 0.269572 0.195 Uiso 1 1 calc GR . . . .
C8 C -0.1491(5) 0.8573(4) 0.1692(2) 0.0641(15) Uani 1 1 d . . . . .
H8A H -0.123667 0.814291 0.147237 0.096 Uiso 1 1 calc GR . . . .
H8B H -0.186654 0.886578 0.147281 0.096 Uiso 1 1 calc GR . . . .
H8C H -0.201076 0.832097 0.187259 0.096 Uiso 1 1 calc GR . . . .
C9 C 0.0257(5) 0.9579(4) 0.1788(2) 0.0692(16) Uani 1 1 d . . . . .
H9A H 0.091790 0.997129 0.202790 0.104 Uiso 1 1 calc GR . . . .
H9B H -0.015713 0.986702 0.158085 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.048446 0.914748 0.155519 0.104 Uiso 1 1 calc GR . . . .
C10 C -0.0433(3) 0.8386(3) 0.39688(16) 0.0371(9) Uani 1 1 d . . . . .
C11 C -0.1261(4) 0.7755(3) 0.3614(2) 0.0501(11) Uani 1 1 d . . . . .
H11 H -0.110464 0.744736 0.330801 0.060 Uiso 1 1 calc R . . . .
C12 C -0.2325(5) 0.7567(4) 0.3705(3) 0.0697(16) Uani 1 1 d . . . . .
H12 H -0.288723 0.712400 0.346597 0.084 Uiso 1 1 calc R . . . .
C13 C -0.2556(6) 0.8031(5) 0.4144(3) 0.080(2) Uani 1 1 d . . . . .
H13 H -0.328059 0.790917 0.420494 0.096 Uiso 1 1 calc R . . . .
C14 C -0.1734(6) 0.8673(5) 0.4496(3) 0.0731(19) Uani 1 1 d . . . . .
H14 H -0.190268 0.899989 0.479154 0.088 Uiso 1 1 calc R . . . .
C15 C -0.0689(5) 0.8834(4) 0.44190(19) 0.0549(13) Uani 1 1 d . . . . .
H15 H -0.012197 0.925569 0.467183 0.066 Uiso 1 1 calc R . . . .
C16 C 0.1586(4) 0.9658(3) 0.41135(17) 0.0449(11) Uani 1 1 d . . . . .
C17 C 0.0948(6) 1.0225(3) 0.4057(2) 0.0599(14) Uani 1 1 d . . . . .
H17 H 0.016302 1.004016 0.393981 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1459(7) 1.1058(3) 0.4171(2) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.102468 1.144155 0.412727 0.092 Uiso 1 1 calc R . . . .
C19 C 0.2603(7) 1.1327(4) 0.4349(2) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.295281 1.189544 0.442305 0.095 Uiso 1 1 calc R . . . .
C20 C 0.3234(6) 1.0778(4) 0.4418(2) 0.0677(17) Uani 1 1 d . . . . .
H20 H 0.401586 1.096831 0.454742 0.081 Uiso 1 1 calc R . . . .
C21 C 0.2722(5) 0.9935(3) 0.42981(18) 0.0500(12) Uani 1 1 d . . . . .
H21 H 0.315972 0.955434 0.434414 0.060 Uiso 1 1 calc R . . . .
C22 C 0.2206(4) 0.8482(3) 0.55605(16) 0.0372(9) Uani 1 1 d . . . . .
C23 C 0.2866(4) 0.9188(3) 0.55167(18) 0.0467(11) Uani 1 1 d . . . . .
H23 H 0.319483 0.916084 0.522592 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3063(5) 0.9943(3) 0.5891(2) 0.0588(14) Uani 1 1 d . . . . .
H24 H 0.353459 1.042765 0.586546 0.071 Uiso 1 1 calc R . . . .
C25 C 0.2545(5) 0.9953(3) 0.6295(2) 0.0565(13) Uani 1 1 d . . . . .
C26 C 0.1886(5) 0.9275(4) 0.6349(2) 0.0606(14) Uani 1 1 d . . . . .
H26 H 0.154208 0.931202 0.663501 0.073 Uiso 1 1 calc R . . . .
C27 C 0.1716(4) 0.8525(3) 0.59847(19) 0.0508(11) Uani 1 1 d . . . . .
H27 H 0.126740 0.804174 0.602390 0.061 Uiso 1 1 calc R . . . .
C28 C 0.3133(3) 0.7099(3) 0.52400(15) 0.0342(8) Uani 1 1 d . . . . .
C29 C 0.3989(4) 0.7477(3) 0.56804(17) 0.0447(10) Uani 1 1 d . . . . .
H29 H 0.394310 0.796397 0.591834 0.054 Uiso 1 1 calc R . . . .
C30 C 0.4911(5) 0.7160(4) 0.5781(2) 0.0598(14) Uani 1 1 d . . . . .
H30 H 0.549802 0.742587 0.608076 0.072 Uiso 1 1 calc R . . . .
C31 C 0.4950(4) 0.6451(4) 0.54339(19) 0.0539(13) Uani 1 1 d . . . . .
C32 C 0.4124(4) 0.6052(3) 0.49961(19) 0.0521(12) Uani 1 1 d . . . . .
H32 H 0.417110 0.555950 0.476420 0.063 Uiso 1 1 calc R . . . .
C33 C 0.3216(4) 0.6386(3) 0.49000(17) 0.0442(10) Uani 1 1 d . . . . .
H33 H 0.263912 0.612078 0.459553 0.053 Uiso 1 1 calc R . . . .
C34 C 0.0785(4) 0.6870(3) 0.51644(16) 0.0365(9) Uani 1 1 d . . . . .
C35 C -0.0275(4) 0.6947(3) 0.49512(19) 0.0448(10) Uani 1 1 d . . . . .
H35 H -0.035186 0.730626 0.473617 0.054 Uiso 1 1 calc R . . . .
C36 C -0.1215(4) 0.6499(4) 0.5053(2) 0.0581(13) Uani 1 1 d . . . . .
H36 H -0.193455 0.655473 0.491503 0.070 Uiso 1 1 calc R . . . .
C37 C -0.1075(5) 0.5977(3) 0.5356(2) 0.0594(14) Uani 1 1 d . . . . .
C38 C -0.0057(5) 0.5861(3) 0.5560(2) 0.0574(13) Uani 1 1 d . . . . .
H38 H 0.000520 0.547843 0.575946 0.069 Uiso 1 1 calc R . . . .
C39 C 0.0882(4) 0.6326(3) 0.54621(19) 0.0477(11) Uani 1 1 d . . . . .
H39 H 0.159763 0.626550 0.560281 0.057 Uiso 1 1 calc R . . . .
C40 C 0.1630(3) 0.5624(2) 0.20069(16) 0.0352(8) Uani 1 1 d . . . . .
C41 C 0.0692(4) 0.5007(3) 0.19444(19) 0.0449(10) Uani 1 1 d . . . . .
H41 H 0.056604 0.481606 0.223605 0.054 Uiso 1 1 calc R . . . .
C42 C -0.0067(4) 0.4659(3) 0.1470(2) 0.0586(14) Uani 1 1 d . . . . .
H42 H -0.068926 0.421799 0.142763 0.070 Uiso 1 1 calc R . . . .
C43 C 0.0114(4) 0.4979(4) 0.1059(2) 0.0599(14) Uani 1 1 d . . . . .
C44 C 0.1012(5) 0.5595(4) 0.1099(2) 0.0582(14) Uani 1 1 d . . . . .
H44 H 0.110702 0.579922 0.080910 0.070 Uiso 1 1 calc R . . . .
C45 C 0.1790(4) 0.5919(3) 0.15760(18) 0.0447(10) Uani 1 1 d . . . . .
H45 H 0.242959 0.634044 0.160967 0.054 Uiso 1 1 calc R . . . .
C46 C 0.2774(3) 0.5127(3) 0.28242(17) 0.0361(9) Uani 1 1 d . . . . .
C47 C 0.2952(4) 0.5135(3) 0.33475(17) 0.0408(9) Uani 1 1 d . . . . .
H47 H 0.297126 0.562005 0.360535 0.049 Uiso 1 1 calc R . . . .
C48 C 0.3103(4) 0.4430(3) 0.34937(19) 0.0485(11) Uani 1 1 d . . . . .
H48 H 0.322679 0.442845 0.384957 0.058 Uiso 1 1 calc R . . . .
C49 C 0.3068(4) 0.3745(3) 0.3114(2) 0.0471(11) Uani 1 1 d . . . . .
C50 C 0.2904(4) 0.3709(3) 0.25952(19) 0.0447(10) Uani 1 1 d . . . . .
H50 H 0.289727 0.321996 0.234338 0.054 Uiso 1 1 calc R . . . .
C51 C 0.2749(4) 0.4404(3) 0.24485(17) 0.0388(9) Uani 1 1 d . . . . .
H51 H 0.262416 0.439281 0.209050 0.047 Uiso 1 1 calc R . . . .
C52 C 0.3900(3) 0.6477(2) 0.24887(15) 0.0343(8) Uani 1 1 d . . . . .
C53 C 0.4383(4) 0.7312(3) 0.2676(2) 0.0479(11) Uani 1 1 d . . . . .
H53 H 0.402975 0.766020 0.288044 0.057 Uiso 1 1 calc R . . . .
C54 C 0.5382(5) 0.7646(3) 0.2569(2) 0.0612(14) Uani 1 1 d . . . . .
H54 H 0.571246 0.822060 0.269377 0.073 Uiso 1 1 calc R . . . .
C55 C 0.5872(4) 0.7136(3) 0.2283(2) 0.0573(13) Uani 1 1 d . . . . .
C56 C 0.5430(4) 0.6304(3) 0.2085(2) 0.0534(12) Uani 1 1 d . . . . .
H56 H 0.579736 0.596215 0.188465 0.064 Uiso 1 1 calc R . . . .
C57 C 0.4425(4) 0.5982(3) 0.21897(19) 0.0430(10) Uani 1 1 d . . . . .
H57 H 0.409007 0.540932 0.205274 0.052 Uiso 1 1 calc R . . . .
I3 I 0.61872(2) 0.21027(2) 0.10512(2) 0.03563(8) Uani 1 1 d . . . . .
I4 I 0.41718(2) 0.38635(2) 0.13030(2) 0.03417(8) Uani 1 1 d . . . . .
Cu3 Cu 0.41857(5) 0.23433(3) 0.07736(2) 0.02953(13) Uani 1 1 d . . . . .
Cu4 Cu 0.53676(5) 0.30556(3) 0.17889(2) 0.03269(14) Uani 1 1 d . . . . .
P4 P 0.30989(8) 0.15148(6) 0.11093(4) 0.0291(2) Uani 1 1 d . . . . .
P5 P 0.37567(8) 0.24132(6) -0.00533(4) 0.0319(2) Uani 1 1 d . . . . .
P6 P 0.69004(8) 0.39160(6) 0.23416(4) 0.0315(2) Uani 1 1 d . . . . .
F7 F 0.3542(3) -0.0476(2) -0.18032(12) 0.0750(10) Uani 1 1 d . . . . .
F8 F 0.7036(3) 0.47903(18) -0.06253(14) 0.0652(8) Uani 1 1 d . . . . .
F9 F -0.0765(3) 0.3019(2) -0.03540(14) 0.0727(9) Uani 1 1 d . . . . .
F10 F 0.8577(3) 0.65898(17) 0.14216(11) 0.0588(8) Uani 1 1 d . . . . .
F11 F 1.0424(3) 0.2349(3) 0.30927(17) 0.0915(13) Uani 1 1 d . . . . .
F12 F 0.6047(3) 0.5708(3) 0.43247(12) 0.0766(10) Uani 1 1 d . . . . .
N2 N 0.4468(3) 0.2175(2) 0.20662(13) 0.0346(7) Uani 1 1 d . . . . .
C58 C 0.3779(3) 0.1461(2) 0.17572(14) 0.0307(8) Uani 1 1 d . . . . .
C59 C 0.3578(3) 0.0756(2) 0.19260(16) 0.0338(8) Uani 1 1 d . . . . .
H59 H 0.310274 0.026164 0.169283 0.041 Uiso 1 1 calc R . . . .
C60 C 0.4060(3) 0.0760(3) 0.24313(16) 0.0343(8) Uani 1 1 d . . . . .
C61 C 0.4697(4) 0.1522(3) 0.27548(16) 0.0409(10) Uani 1 1 d . . . . .
H61 H 0.500871 0.157516 0.311037 0.049 Uiso 1 1 calc R . . . .
C62 C 0.4879(4) 0.2201(3) 0.25628(16) 0.0391(9) Uani 1 1 d . . . . .
H62 H 0.531757 0.271056 0.279368 0.047 Uiso 1 1 calc R . . . .
C63 C 0.3893(4) 0.0001(3) 0.26332(18) 0.0432(10) Uani 1 1 d . . . . .
C64 C 0.3401(4) -0.0793(3) 0.2184(2) 0.0503(12) Uani 1 1 d . . . . .
H64A H 0.264649 -0.079615 0.201419 0.075 Uiso 1 1 calc GR . . . .
H64B H 0.337753 -0.127245 0.232339 0.075 Uiso 1 1 calc GR . . . .
H64C H 0.386590 -0.081781 0.193005 0.075 Uiso 1 1 calc GR . . . .
C65 C 0.5028(5) -0.0065(4) 0.2916(3) 0.0713(18) Uani 1 1 d . . . . .
H65A H 0.554629 -0.004041 0.268696 0.107 Uiso 1 1 calc GR . . . .
H65B H 0.494210 -0.058855 0.300739 0.107 Uiso 1 1 calc GR . . . .
H65C H 0.531904 0.039267 0.323446 0.107 Uiso 1 1 calc GR . . . .
C66 C 0.3119(6) 0.0078(4) 0.2999(2) 0.0718(17) Uani 1 1 d . . . . .
H66A H 0.344290 0.057469 0.329068 0.108 Uiso 1 1 calc GR . . . .
H66B H 0.301022 -0.040698 0.313240 0.108 Uiso 1 1 calc GR . . . .
H66C H 0.240069 0.011688 0.281027 0.108 Uiso 1 1 calc GR . . . .
C67 C 0.2685(3) 0.0449(2) 0.07165(15) 0.0320(8) Uani 1 1 d . . . . .
C68 C 0.3507(4) 0.0024(3) 0.06549(17) 0.0389(9) Uani 1 1 d . . . . .
H68 H 0.424193 0.026498 0.086027 0.047 Uiso 1 1 calc R . . . .
C69 C 0.3273(4) -0.0747(3) 0.02982(18) 0.0464(11) Uani 1 1 d . . . . .
H69 H 0.384219 -0.103134 0.026339 0.056 Uiso 1 1 calc R . . . .
C70 C 0.2208(4) -0.1096(3) -0.0005(2) 0.0514(12) Uani 1 1 d . . . . .
H70 H 0.204324 -0.162127 -0.025084 0.062 Uiso 1 1 calc R . . . .
C71 C 0.1388(4) -0.0685(3) 0.0049(2) 0.0498(11) Uani 1 1 d . . . . .
H71 H 0.065881 -0.092651 -0.016253 0.060 Uiso 1 1 calc R . . . .
C72 C 0.1610(4) 0.0084(3) 0.04098(18) 0.0443(10) Uani 1 1 d . . . . .
H72 H 0.103149 0.035852 0.044707 0.053 Uiso 1 1 calc R . . . .
C73 C 0.1810(3) 0.1782(2) 0.12299(16) 0.0337(8) Uani 1 1 d . . . . .
C74 C 0.1378(4) 0.2299(3) 0.09667(16) 0.0387(9) Uani 1 1 d . . . . .
H74 H 0.174923 0.249606 0.072762 0.046 Uiso 1 1 calc R . . . .
C75 C 0.0415(4) 0.2529(3) 0.10474(18) 0.0449(10) Uani 1 1 d . . . . .
H75 H 0.013183 0.288229 0.086473 0.054 Uiso 1 1 calc R . . . .
C76 C -0.0131(4) 0.2246(3) 0.1394(2) 0.0527(12) Uani 1 1 d . . . . .
H76 H -0.079907 0.239270 0.144571 0.063 Uiso 1 1 calc R . . . .
C77 C 0.0305(5) 0.1746(4) 0.1665(3) 0.0650(16) Uani 1 1 d . . . . .
H77 H -0.005842 0.155988 0.190961 0.078 Uiso 1 1 calc R . . . .
C78 C 0.1263(5) 0.1514(3) 0.1583(2) 0.0557(13) Uani 1 1 d . . . . .
H78 H 0.154874 0.116751 0.177094 0.067 Uiso 1 1 calc R . . . .
C79 C 0.3738(3) 0.1529(3) -0.05886(15) 0.0368(9) Uani 1 1 d . . . . .
C80 C 0.4128(4) 0.1628(3) -0.10282(17) 0.0462(11) Uani 1 1 d . . . . .
H80 H 0.442810 0.216591 -0.105055 0.055 Uiso 1 1 calc R . . . .
C81 C 0.4080(4) 0.0950(3) -0.14304(19) 0.0527(12) Uani 1 1 d . . . . .
H81 H 0.436305 0.101670 -0.172410 0.063 Uiso 1 1 calc R . . . .
C82 C 0.3620(5) 0.0186(3) -0.13985(19) 0.0536(12) Uani 1 1 d . . . . .
C83 C 0.3242(5) 0.0060(3) -0.0972(2) 0.0565(13) Uani 1 1 d . . . . .
H83 H 0.293341 -0.048111 -0.095680 0.068 Uiso 1 1 calc R . . . .
C84 C 0.3321(4) 0.0742(3) -0.05634(18) 0.0466(11) Uani 1 1 d . . . . .
H84 H 0.308402 0.066439 -0.026085 0.056 Uiso 1 1 calc R . . . .
C85 C 0.4692(4) 0.3243(3) -0.01934(16) 0.0371(9) Uani 1 1 d . . . . .
C86 C 0.5816(4) 0.3343(3) 0.00152(17) 0.0439(10) Uani 1 1 d . . . . .
H86 H 0.604164 0.305139 0.025640 0.053 Uiso 1 1 calc R . . . .
C87 C 0.6612(4) 0.3873(3) -0.01301(19) 0.0509(12) Uani 1 1 d . . . . .
H87 H 0.738284 0.393827 0.000281 0.061 Uiso 1 1 calc R . . . .
C88 C 0.6252(4) 0.4293(3) -0.0468(2) 0.0490(11) Uani 1 1 d . . . . .
C89 C 0.5165(5) 0.4235(3) -0.0667(2) 0.0563(13) Uani 1 1 d . . . . .
H89 H 0.495273 0.455462 -0.089295 0.068 Uiso 1 1 calc R . . . .
C90 C 0.4370(4) 0.3693(3) -0.0531(2) 0.0511(12) Uani 1 1 d . . . . .
H90 H 0.360294 0.363087 -0.067080 0.061 Uiso 1 1 calc R . . . .
C91 C 0.2375(4) 0.2593(3) -0.02056(15) 0.0370(9) Uani 1 1 d . . . . .
C92 C 0.2225(4) 0.3391(3) -0.00283(18) 0.0448(10) Uani 1 1 d . . . . .
H92 H 0.285803 0.383810 0.013070 0.054 Uiso 1 1 calc R . . . .
C93 C 0.1177(5) 0.3540(3) -0.0080(2) 0.0541(12) Uani 1 1 d . . . . .
H93 H 0.108701 0.408326 0.003604 0.065 Uiso 1 1 calc R . . . .
C94 C 0.0271(4) 0.2886(4) -0.03028(19) 0.0520(12) Uani 1 1 d . . . . .
C95 C 0.0368(4) 0.2088(4) -0.04779(18) 0.0527(12) Uani 1 1 d . . . . .
H95 H -0.027214 0.164486 -0.063247 0.063 Uiso 1 1 calc R . . . .
C96 C 0.1433(4) 0.1954(3) -0.04209(16) 0.0426(10) Uani 1 1 d . . . . .
H96 H 0.151446 0.140737 -0.053314 0.051 Uiso 1 1 calc R . . . .
C97 C 0.7472(3) 0.4757(2) 0.20809(16) 0.0328(8) Uani 1 1 d . . . . .
C98 C 0.7203(3) 0.4629(3) 0.15415(16) 0.0350(8) Uani 1 1 d . . . . .
H98 H 0.676393 0.410855 0.132521 0.042 Uiso 1 1 calc R . . . .
C99 C 0.7559(3) 0.5242(3) 0.13148(17) 0.0380(9) Uani 1 1 d . . . . .
H99 H 0.736192 0.515765 0.094805 0.046 Uiso 1 1 calc R . . . .
C100 C 0.8213(4) 0.5981(3) 0.16433(18) 0.0409(10) Uani 1 1 d . . . . .
C101 C 0.8511(4) 0.6139(3) 0.21723(18) 0.0431(10) Uani 1 1 d . . . . .
H101 H 0.896786 0.665749 0.238224 0.052 Uiso 1 1 calc R . . . .
C102 C 0.8129(3) 0.5521(2) 0.23976(17) 0.0369(9) Uani 1 1 d . . . . .
H102 H 0.831353 0.561950 0.276568 0.044 Uiso 1 1 calc R . . . .
C103 C 0.8035(4) 0.3456(3) 0.25367(15) 0.0365(9) Uani 1 1 d . . . . .
C104 C 0.9114(4) 0.3914(3) 0.27806(18) 0.0443(10) Uani 1 1 d . . . . .
H104 H 0.929592 0.449062 0.281907 0.053 Uiso 1 1 calc R . . . .
C105 C 0.9924(4) 0.3553(3) 0.2967(2) 0.0582(13) Uani 1 1 d . . . . .
H105 H 1.065702 0.387091 0.313717 0.070 Uiso 1 1 calc R . . . .
C106 C 0.9639(5) 0.2720(4) 0.2901(2) 0.0594(14) Uani 1 1 d . . . . .
C107 C 0.8596(5) 0.2233(3) 0.2660(2) 0.0535(12) Uani 1 1 d . . . . .
H107 H 0.842829 0.165688 0.262303 0.064 Uiso 1 1 calc R . . . .
C108 C 0.7784(4) 0.2608(3) 0.24686(17) 0.0418(10) Uani 1 1 d . . . . .
H108 H 0.705769 0.228324 0.229182 0.050 Uiso 1 1 calc R . . . .
C109 C 0.6703(3) 0.4468(2) 0.29691(15) 0.0345(8) Uani 1 1 d . . . . .
C110 C 0.7160(6) 0.4363(4) 0.34410(19) 0.0629(16) Uani 1 1 d . . . . .
H110 H 0.763526 0.399869 0.345364 0.075 Uiso 1 1 calc R . . . .
C111 C 0.6937(6) 0.4782(5) 0.3902(2) 0.076(2) Uani 1 1 d . . . . .
H111 H 0.725664 0.470685 0.422682 0.091 Uiso 1 1 calc R . . . .
C112 C 0.6260(4) 0.5296(3) 0.38763(18) 0.0516(12) Uani 1 1 d . . . . .
C113 C 0.5771(4) 0.5414(3) 0.3420(2) 0.0493(11) Uani 1 1 d . . . . .
H113 H 0.529419 0.577814 0.341391 0.059 Uiso 1 1 calc R . . . .
C114 C 0.5988(4) 0.4986(3) 0.29627(18) 0.0461(11) Uani 1 1 d . . . . .
H114 H 0.563966 0.504953 0.263879 0.055 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
I1 Cu1 2.6644(7) . ?
I1 Cu2 2.7241(7) . ?
I2 Cu1 2.6989(6) . ?
I2 Cu2 2.6594(7) . ?
Cu1 Cu2 2.7435(8) . ?
Cu1 P1 2.2439(11) . ?
Cu1 P2 2.2557(11) . ?
Cu2 P3 2.2542(12) . ?
Cu2 N1 2.098(3) . ?
P1 C1 1.847(4) . ?
P1 C10 1.815(4) . ?
P1 C16 1.848(5) . ?
P2 C22 1.827(4) . ?
P2 C28 1.817(4) . ?
P2 C34 1.822(4) . ?
P3 C40 1.835(4) . ?
P3 C46 1.827(4) . ?
P3 C52 1.833(4) . ?
F1 C25 1.366(6) . ?
F2 C31 1.347(5) . ?
F3 C37 1.356(6) . ?
F4 C43 1.362(6) . ?
F5 C49 1.364(5) . ?
F6 C55 1.369(6) . ?
N1 C1 1.340(5) . ?
N1 C5 1.350(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.400(6) . ?
C3 C4 1.382(6) . ?
C3 C6 1.524(6) . ?
C4 C5 1.374(6) . ?
C6 C7 1.479(8) . ?
C6 C8 1.553(8) . ?
C6 C9 1.521(8) . ?
C10 C11 1.384(7) . ?
C10 C15 1.411(6) . ?
C11 C12 1.397(8) . ?
C12 C13 1.382(10) . ?
C13 C14 1.387(11) . ?
C14 C15 1.356(8) . ?
C16 C17 1.397(7) . ?
C16 C21 1.378(7) . ?
C17 C18 1.391(8) . ?
C18 C19 1.386(11) . ?
C19 C20 1.371(10) . ?
C20 C21 1.405(7) . ?
C22 C23 1.376(6) . ?
C22 C27 1.392(7) . ?
C23 C24 1.398(7) . ?
C24 C25 1.370(8) . ?
C25 C26 1.350(8) . ?
C26 C27 1.383(7) . ?
C28 C29 1.387(6) . ?
C28 C33 1.388(6) . ?
C29 C30 1.388(7) . ?
C30 C31 1.372(8) . ?
C31 C32 1.368(7) . ?
C32 C33 1.389(6) . ?
C34 C35 1.403(6) . ?
C34 C39 1.379(6) . ?
C35 C36 1.391(7) . ?
C36 C37 1.365(8) . ?
C37 C38 1.376(8) . ?
C38 C39 1.399(7) . ?
C40 C41 1.385(6) . ?
C40 C45 1.407(6) . ?
C41 C42 1.383(7) . ?
C42 C43 1.386(9) . ?
C43 C44 1.363(9) . ?
C44 C45 1.395(7) . ?
C46 C47 1.393(6) . ?
C46 C51 1.405(6) . ?
C47 C48 1.397(6) . ?
C48 C49 1.360(7) . ?
C49 C50 1.371(7) . ?
C50 C51 1.383(6) . ?
C52 C53 1.381(6) . ?
C52 C57 1.382(6) . ?
C53 C54 1.389(7) . ?
C54 C55 1.347(8) . ?
C55 C56 1.371(7) . ?
C56 C57 1.387(7) . ?
I3 Cu3 2.6427(6) . ?
I3 Cu4 2.7617(7) . ?
I4 Cu3 2.6821(6) . ?
I4 Cu4 2.6263(6) . ?
Cu3 Cu4 2.7519(8) . ?
Cu3 P4 2.2420(11) . ?
Cu3 P5 2.2474(11) . ?
Cu4 P6 2.2387(11) . ?
Cu4 N2 2.078(3) . ?
P4 C58 1.844(4) . ?
P4 C67 1.816(4) . ?
P4 C73 1.835(4) . ?
P5 C79 1.837(4) . ?
P5 C85 1.826(4) . ?
P5 C91 1.821(4) . ?
P6 C97 1.834(4) . ?
P6 C103 1.822(4) . ?
P6 C109 1.831(4) . ?
F7 C82 1.360(6) . ?
F8 C88 1.372(5) . ?
F9 C94 1.359(6) . ?
F10 C100 1.368(5) . ?
F11 C106 1.368(6) . ?
F12 C112 1.357(5) . ?
N2 C58 1.348(5) . ?
N2 C62 1.341(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.395(6) . ?
C60 C61 1.395(6) . ?
C60 C63 1.522(6) . ?
C61 C62 1.381(6) . ?
C63 C64 1.538(7) . ?
C63 C65 1.537(7) . ?
C63 C66 1.512(7) . ?
C67 C68 1.391(6) . ?
C67 C72 1.398(6) . ?
C68 C69 1.391(6) . ?
C69 C70 1.382(7) . ?
C70 C71 1.372(7) . ?
C71 C72 1.395(6) . ?
C73 C74 1.393(6) . ?
C73 C78 1.387(6) . ?
C74 C75 1.385(6) . ?
C75 C76 1.380(7) . ?
C76 C77 1.384(8) . ?
C77 C78 1.381(7) . ?
C79 C80 1.400(6) . ?
C79 C84 1.376(6) . ?
C80 C81 1.384(7) . ?
C81 C82 1.359(8) . ?
C82 C83 1.372(7) . ?
C83 C84 1.389(7) . ?
C85 C86 1.391(6) . ?
C85 C90 1.385(6) . ?
C86 C87 1.395(6) . ?
C87 C88 1.361(7) . ?
C88 C89 1.357(8) . ?
C89 C90 1.394(7) . ?
C91 C92 1.408(6) . ?
C91 C96 1.383(6) . ?
C92 C93 1.383(7) . ?
C93 C94 1.371(8) . ?
C94 C95 1.381(8) . ?
C95 C96 1.396(7) . ?
C97 C98 1.396(6) . ?
C97 C102 1.399(5) . ?
C98 C99 1.381(6) . ?
C99 C100 1.379(6) . ?
C100 C101 1.364(6) . ?
C101 C102 1.393(6) . ?
C103 C104 1.391(6) . ?
C103 C108 1.393(6) . ?
C104 C105 1.377(7) . ?
C105 C106 1.369(8) . ?
C106 C107 1.370(8) . ?
C107 C108 1.399(7) . ?
C109 C110 1.373(6) . ?
C109 C114 1.385(6) . ?
C110 C111 1.394(7) . ?
C111 C112 1.348(8) . ?
C112 C113 1.358(7) . ?
C113 C114 1.389(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 61.200(19) . . ?
Cu2 I2 Cu1 61.590(19) . . ?
I1 Cu1 I2 108.76(2) . . ?
I1 Cu1 Cu2 60.472(19) . . ?
I2 Cu1 Cu2 58.498(18) . . ?
P1 Cu1 I1 108.83(3) . . ?
P1 Cu1 I2 103.10(3) . . ?
P1 Cu1 Cu2 88.82(3) . . ?
P1 Cu1 P2 125.18(4) . . ?
P2 Cu1 I1 108.16(3) . . ?
P2 Cu1 I2 101.58(3) . . ?
P2 Cu1 Cu2 145.16(4) . . ?
I1 Cu2 Cu1 58.327(18) . . ?
I2 Cu2 I1 108.16(2) . . ?
I2 Cu2 Cu1 59.912(19) . . ?
P3 Cu2 I1 110.30(4) . . ?
P3 Cu2 I2 109.58(4) . . ?
P3 Cu2 Cu1 154.51(4) . . ?
N1 Cu2 I1 109.16(9) . . ?
N1 Cu2 I2 105.19(9) . . ?
N1 Cu2 Cu1 91.29(9) . . ?
N1 Cu2 P3 114.19(9) . . ?
C1 P1 Cu1 113.40(13) . . ?
C1 P1 C16 99.39(19) . . ?
C10 P1 Cu1 111.80(14) . . ?
C10 P1 C1 101.84(19) . . ?
C10 P1 C16 105.7(2) . . ?
C16 P1 Cu1 122.28(16) . . ?
C22 P2 Cu1 115.92(14) . . ?
C28 P2 Cu1 111.25(13) . . ?
C28 P2 C22 104.21(19) . . ?
C28 P2 C34 104.4(2) . . ?
C34 P2 Cu1 117.29(14) . . ?
C34 P2 C22 102.3(2) . . ?
C40 P3 Cu2 117.11(13) . . ?
C46 P3 Cu2 115.15(14) . . ?
C46 P3 C40 100.68(19) . . ?
C46 P3 C52 104.75(19) . . ?
C52 P3 Cu2 114.45(14) . . ?
C52 P3 C40 102.82(19) . . ?
C1 N1 Cu2 127.7(3) . . ?
C1 N1 C5 116.6(3) . . ?
C5 N1 Cu2 115.3(3) . . ?
N1 C1 P1 118.3(3) . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 P1 119.6(3) . . ?
C1 C2 C3 120.9(4) . . ?
C2 C3 C6 123.3(4) . . ?
C4 C3 C2 116.0(4) . . ?
C4 C3 C6 120.7(4) . . ?
C5 C4 C3 120.0(4) . . ?
N1 C5 C4 124.3(4) . . ?
C3 C6 C8 107.8(4) . . ?
C7 C6 C3 112.8(4) . . ?
C7 C6 C8 108.1(6) . . ?
C7 C6 C9 111.8(6) . . ?
C9 C6 C3 109.9(4) . . ?
C9 C6 C8 106.1(4) . . ?
C11 C10 P1 120.4(3) . . ?
C11 C10 C15 118.6(4) . . ?
C15 C10 P1 120.3(4) . . ?
C10 C11 C12 120.3(5) . . ?
C13 C12 C11 119.6(6) . . ?
C12 C13 C14 120.3(6) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C10 120.9(6) . . ?
C17 C16 P1 123.1(4) . . ?
C21 C16 P1 117.3(4) . . ?
C21 C16 C17 119.4(5) . . ?
C18 C17 C16 120.2(6) . . ?
C19 C18 C17 119.8(6) . . ?
C20 C19 C18 120.4(6) . . ?
C19 C20 C21 119.9(6) . . ?
C16 C21 C20 120.2(6) . . ?
C23 C22 P2 118.2(4) . . ?
C23 C22 C27 119.1(4) . . ?
C27 C22 P2 122.6(4) . . ?
C22 C23 C24 121.5(5) . . ?
C25 C24 C23 117.0(5) . . ?
F1 C25 C24 118.2(5) . . ?
C26 C25 F1 118.6(5) . . ?
C26 C25 C24 123.2(5) . . ?
C25 C26 C27 119.6(5) . . ?
C26 C27 C22 119.6(5) . . ?
C29 C28 P2 124.2(3) . . ?
C29 C28 C33 118.3(4) . . ?
C33 C28 P2 117.3(3) . . ?
C28 C29 C30 121.4(4) . . ?
C31 C30 C29 118.1(5) . . ?
F2 C31 C30 119.0(5) . . ?
F2 C31 C32 118.2(4) . . ?
C32 C31 C30 122.7(4) . . ?
C31 C32 C33 118.2(4) . . ?
C28 C33 C32 121.3(4) . . ?
C35 C34 P2 117.2(3) . . ?
C39 C34 P2 123.5(4) . . ?
C39 C34 C35 119.2(4) . . ?
C36 C35 C34 120.4(4) . . ?
C37 C36 C35 118.2(5) . . ?
F3 C37 C36 118.4(5) . . ?
F3 C37 C38 118.0(5) . . ?
C36 C37 C38 123.6(5) . . ?
C37 C38 C39 117.6(5) . . ?
C34 C39 C38 121.0(5) . . ?
C41 C40 P3 119.5(3) . . ?
C41 C40 C45 118.5(4) . . ?
C45 C40 P3 121.9(3) . . ?
C42 C41 C40 122.0(5) . . ?
C41 C42 C43 117.5(5) . . ?
F4 C43 C42 118.3(5) . . ?
F4 C43 C44 118.6(6) . . ?
C44 C43 C42 123.1(5) . . ?
C43 C44 C45 118.6(5) . . ?
C44 C45 C40 120.3(5) . . ?
C47 C46 P3 118.7(3) . . ?
C47 C46 C51 119.2(4) . . ?
C51 C46 P3 122.1(3) . . ?
C46 C47 C48 120.1(4) . . ?
C49 C48 C47 118.4(4) . . ?
F5 C49 C50 117.7(4) . . ?
C48 C49 F5 118.6(4) . . ?
C48 C49 C50 123.7(4) . . ?
C49 C50 C51 118.1(4) . . ?
C50 C51 C46 120.6(4) . . ?
C53 C52 P3 118.9(3) . . ?
C53 C52 C57 118.7(4) . . ?
C57 C52 P3 122.4(3) . . ?
C52 C53 C54 120.6(4) . . ?
C55 C54 C53 118.5(4) . . ?
F6 C55 C56 117.9(5) . . ?
C54 C55 F6 118.6(5) . . ?
C54 C55 C56 123.6(5) . . ?
C55 C56 C57 117.2(5) . . ?
C52 C57 C56 121.4(4) . . ?
Cu3 I3 Cu4 61.174(18) . . ?
Cu4 I4 Cu3 62.440(18) . . ?
I3 Cu3 I4 108.81(2) . . ?
I3 Cu3 Cu4 61.545(19) . . ?
I4 Cu3 Cu4 57.787(18) . . ?
P4 Cu3 I3 104.53(3) . . ?
P4 Cu3 I4 103.84(3) . . ?
P4 Cu3 Cu4 85.10(3) . . ?
P4 Cu3 P5 123.89(4) . . ?
P5 Cu3 I3 113.46(4) . . ?
P5 Cu3 I4 101.18(3) . . ?
P5 Cu3 Cu4 149.28(4) . . ?
I4 Cu4 I3 106.93(2) . . ?
I4 Cu4 Cu3 59.772(18) . . ?
Cu3 Cu4 I3 57.281(18) . . ?
P6 Cu4 I3 103.50(4) . . ?
P6 Cu4 I4 110.88(3) . . ?
P6 Cu4 Cu3 148.01(4) . . ?
N2 Cu4 I3 102.10(10) . . ?
N2 Cu4 I4 114.84(10) . . ?
N2 Cu4 Cu3 93.33(9) . . ?
N2 Cu4 P6 116.97(10) . . ?
C58 P4 Cu3 113.57(13) . . ?
C67 P4 Cu3 113.03(13) . . ?
C67 P4 C58 103.91(18) . . ?
C67 P4 C73 105.65(18) . . ?
C73 P4 Cu3 117.43(13) . . ?
C73 P4 C58 101.78(18) . . ?
C79 P5 Cu3 119.36(14) . . ?
C85 P5 Cu3 114.35(14) . . ?
C85 P5 C79 101.2(2) . . ?
C91 P5 Cu3 110.27(13) . . ?
C91 P5 C79 104.42(19) . . ?
C91 P5 C85 105.9(2) . . ?
C97 P6 Cu4 111.75(13) . . ?
C103 P6 Cu4 116.25(14) . . ?
C103 P6 C97 106.95(19) . . ?
C103 P6 C109 102.52(19) . . ?
C109 P6 Cu4 115.41(14) . . ?
C109 P6 C97 102.62(19) . . ?
C58 N2 Cu4 123.9(3) . . ?
C62 N2 Cu4 115.1(3) . . ?
C62 N2 C58 117.2(3) . . ?
N2 C58 P4 114.6(3) . . ?
N2 C58 C59 122.0(4) . . ?
C59 C58 P4 123.4(3) . . ?
C58 C59 C60 121.3(4) . . ?
C59 C60 C61 115.4(4) . . ?
C59 C60 C63 123.5(4) . . ?
C61 C60 C63 121.0(4) . . ?
C62 C61 C60 120.6(4) . . ?
N2 C62 C61 123.2(4) . . ?
C60 C63 C64 111.5(4) . . ?
C60 C63 C65 108.9(4) . . ?
C65 C63 C64 107.2(4) . . ?
C66 C63 C60 108.9(4) . . ?
C66 C63 C64 109.4(4) . . ?
C66 C63 C65 110.9(5) . . ?
C68 C67 P4 118.4(3) . . ?
C68 C67 C72 118.5(4) . . ?
C72 C67 P4 122.4(3) . . ?
C67 C68 C69 121.3(4) . . ?
C70 C69 C68 119.6(4) . . ?
C71 C70 C69 119.9(4) . . ?
C70 C71 C72 121.0(4) . . ?
C71 C72 C67 119.8(4) . . ?
C74 C73 P4 118.6(3) . . ?
C78 C73 P4 123.1(3) . . ?
C78 C73 C74 118.3(4) . . ?
C75 C74 C73 121.1(4) . . ?
C76 C75 C74 119.9(4) . . ?
C75 C76 C77 119.4(5) . . ?
C78 C77 C76 120.7(5) . . ?
C77 C78 C73 120.6(5) . . ?
C80 C79 P5 121.9(3) . . ?
C84 C79 P5 119.6(3) . . ?
C84 C79 C80 118.5(4) . . ?
C81 C80 C79 120.6(5) . . ?
C82 C81 C80 118.9(5) . . ?
F7 C82 C83 119.0(5) . . ?
C81 C82 F7 118.6(5) . . ?
C81 C82 C83 122.4(5) . . ?
C82 C83 C84 118.3(5) . . ?
C79 C84 C83 121.2(4) . . ?
C86 C85 P5 115.1(3) . . ?
C90 C85 P5 124.9(4) . . ?
C90 C85 C86 119.6(4) . . ?
C85 C86 C87 120.0(4) . . ?
C88 C87 C86 118.1(5) . . ?
C87 C88 F8 118.0(5) . . ?
C89 C88 F8 118.0(5) . . ?
C89 C88 C87 123.9(4) . . ?
C88 C89 C90 117.9(5) . . ?
C85 C90 C89 120.4(5) . . ?
C92 C91 P5 119.5(3) . . ?
C96 C91 P5 122.2(3) . . ?
C96 C91 C92 117.6(4) . . ?
C93 C92 C91 121.6(5) . . ?
C94 C93 C92 118.4(5) . . ?
F9 C94 C93 119.3(5) . . ?
F9 C94 C95 118.2(5) . . ?
C93 C94 C95 122.5(5) . . ?
C94 C95 C96 118.0(5) . . ?
C91 C96 C95 121.9(5) . . ?
C98 C97 P6 117.8(3) . . ?
C98 C97 C102 119.0(4) . . ?
C102 C97 P6 123.1(3) . . ?
C99 C98 C97 121.5(4) . . ?
C100 C99 C98 117.2(4) . . ?
F10 C100 C99 117.6(4) . . ?
C101 C100 F10 118.6(4) . . ?
C101 C100 C99 123.9(4) . . ?
C100 C101 C102 118.5(4) . . ?
C101 C102 C97 119.9(4) . . ?
C104 C103 P6 123.3(3) . . ?
C104 C103 C108 118.8(4) . . ?
C108 C103 P6 117.8(3) . . ?
C105 C104 C103 121.5(4) . . ?
C106 C105 C104 117.9(5) . . ?
F11 C106 C105 119.0(5) . . ?
F11 C106 C107 117.6(5) . . ?
C105 C106 C107 123.4(5) . . ?
C106 C107 C108 118.0(5) . . ?
C103 C108 C107 120.3(4) . . ?
C110 C109 P6 124.3(4) . . ?
C110 C109 C114 118.0(4) . . ?
C114 C109 P6 117.6(3) . . ?
C109 C110 C111 121.1(5) . . ?
C112 C111 C110 118.6(5) . . ?
F12 C112 C113 118.5(5) . . ?
C111 C112 F12 118.7(5) . . ?
C111 C112 C113 122.8(5) . . ?
C112 C113 C114 118.1(5) . . ?
C109 C114 C113 121.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmb082-14
_database_code_depnum_ccdc_archive 'CCDC 1919272'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H54 Cu2 I2 N P3, 2(C H2 Cl2)'
_chemical_formula_sum            'C61 H58 Cl4 Cu2 I2 N P3'
_chemical_formula_weight         1420.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2312(2)
_cell_length_b                   14.2065(3)
_cell_length_c                   21.3424(4)
_cell_angle_alpha                72.1220(10)
_cell_angle_beta                 82.3480(10)
_cell_angle_gamma                67.3660(10)
_cell_volume                     2990.83(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46401
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      64.37
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.228
_shelx_estimated_absorpt_T_min   0.169
_exptl_absorpt_coefficient_mu    11.059
_exptl_absorpt_correction_T_max  0.0011
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 19 20 0.1085
-13 30 7 0.0976
-15 -12 -11 0.1178
2 -6 -1 0.0997
1 -1 30 0.0561
-1 0 -15 0.0535

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37037
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         3.054
_diffrn_ambient_temperature      160.15
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11520
_reflns_number_total             13129
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.464
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.2766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C61(H61A,H61B), C60(H60A,H60B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C55(H55), C56(H56), C57(H57), C58(H58), 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
I1 I -0.11538(2) 0.70015(2) 0.33363(2) 0.04059(5) Uani 1 1 d . . . . .
I2 I 0.02874(2) 0.72963(2) 0.12830(2) 0.04293(6) Uani 1 1 d . . . . .
Cu1 Cu -0.08886(4) 0.83667(3) 0.21701(2) 0.03489(9) Uani 1 1 d . . . . .
Cu2 Cu 0.08895(4) 0.63963(3) 0.25448(2) 0.03877(9) Uani 1 1 d . . . . .
P1 P 0.05550(6) 0.89809(5) 0.23682(3) 0.03345(13) Uani 1 1 d . . . . .
P2 P -0.29130(6) 0.93325(5) 0.18100(3) 0.03517(13) Uani 1 1 d . . . . .
P3 P 0.16104(7) 0.46391(5) 0.26999(3) 0.03683(14) Uani 1 1 d . . . . .
N1 N 0.2195(2) 0.69263(17) 0.28135(11) 0.0392(5) Uani 1 1 d . . . . .
C1 C 0.2034(2) 0.7936(2) 0.27702(12) 0.0357(5) Uani 1 1 d . . . . .
C2 C 0.2880(3) 0.8184(2) 0.30529(13) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.273356 0.890652 0.300739 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3943(3) 0.7384(2) 0.34025(14) 0.0414(6) Uani 1 1 d . . . . .
C4 C 0.4094(3) 0.6352(2) 0.34430(16) 0.0477(7) Uani 1 1 d . . . . .
H4 H 0.479617 0.577559 0.367911 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3237(3) 0.6154(2) 0.31449(15) 0.0466(6) Uani 1 1 d . . . . .
H5 H 0.338393 0.543708 0.317327 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4853(3) 0.7605(3) 0.37383(16) 0.0507(7) Uani 1 1 d . . . . .
H6A H 0.480823 0.834341 0.352768 0.061 Uiso 1 1 calc R . . . .
H6B H 0.574442 0.712258 0.367945 0.061 Uiso 1 1 calc R . . . .
C7 C 0.4549(4) 0.7461(3) 0.44717(18) 0.0627(9) Uani 1 1 d . . . . .
H7 H 0.446537 0.675405 0.467606 0.075 Uiso 1 1 calc R . . . .
C8 C 0.3321(4) 0.8343(4) 0.4621(2) 0.0792(12) Uani 1 1 d . . . . .
H8A H 0.300445 0.892745 0.421477 0.095 Uiso 1 1 calc R . . . .
H8B H 0.263104 0.805832 0.480469 0.095 Uiso 1 1 calc R . . . .
C9 C 0.3702(5) 0.8731(6) 0.5114(3) 0.1074(19) Uani 1 1 d . . . . .
H9A H 0.348837 0.950803 0.494697 0.129 Uiso 1 1 calc R . . . .
H9B H 0.321757 0.858540 0.553290 0.129 Uiso 1 1 calc R . . . .
C10 C 0.4990(6) 0.8230(7) 0.5222(4) 0.144(3) Uani 1 1 d . . . . .
H10A H 0.512533 0.781541 0.569055 0.173 Uiso 1 1 calc R . . . .
H10B H 0.538887 0.877014 0.513620 0.173 Uiso 1 1 calc R . . . .
C11 C 0.5622(4) 0.7536(4) 0.4821(2) 0.0849(14) Uani 1 1 d . . . . .
H11A H 0.614704 0.682514 0.509498 0.102 Uiso 1 1 calc R . . . .
H11B H 0.619722 0.782151 0.449233 0.102 Uiso 1 1 calc R . . . .
C12 C 0.0073(2) 0.9800(2) 0.29447(13) 0.0361(5) Uani 1 1 d . . . . .
C13 C -0.0157(3) 1.0880(2) 0.27467(15) 0.0461(6) Uani 1 1 d . . . . .
H13 H -0.003191 1.121961 0.229789 0.055 Uiso 1 1 calc R . . . .
C14 C -0.0569(4) 1.1469(3) 0.32014(17) 0.0551(8) Uani 1 1 d . . . . .
H14 H -0.074158 1.221092 0.305891 0.066 Uiso 1 1 calc R . . . .
C15 C -0.0728(3) 1.0986(3) 0.38549(17) 0.0550(8) Uani 1 1 d . . . . .
H15 H -0.099865 1.138720 0.416562 0.066 Uiso 1 1 calc R . . . .
C16 C -0.0490(4) 0.9911(3) 0.40539(16) 0.0563(8) Uani 1 1 d . . . . .
H16 H -0.059872 0.957370 0.450513 0.068 Uiso 1 1 calc R . . . .
C17 C -0.0095(3) 0.9315(2) 0.36061(15) 0.0467(6) Uani 1 1 d . . . . .
H17 H 0.006072 0.857630 0.375086 0.056 Uiso 1 1 calc R . . . .
C18 C 0.1088(3) 0.9809(2) 0.16382(12) 0.0359(5) Uani 1 1 d . . . . .
C19 C 0.0106(3) 1.0609(2) 0.12279(13) 0.0420(6) Uani 1 1 d . . . . .
H19 H -0.076661 1.067438 0.133205 0.050 Uiso 1 1 calc R . . . .
C20 C 0.0393(3) 1.1306(2) 0.06712(13) 0.0443(6) Uani 1 1 d . . . . .
H20 H -0.028327 1.184679 0.039695 0.053 Uiso 1 1 calc R . . . .
C21 C 0.1656(3) 1.1220(2) 0.05128(14) 0.0451(6) Uani 1 1 d . . . . .
H21 H 0.185093 1.170414 0.013396 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2637(3) 1.0420(2) 0.09116(14) 0.0462(6) Uani 1 1 d . . . . .
H22 H 0.350779 1.035298 0.080174 0.055 Uiso 1 1 calc R . . . .
C23 C 0.2359(3) 0.9714(2) 0.14704(14) 0.0416(6) Uani 1 1 d . . . . .
H23 H 0.304000 0.916617 0.173817 0.050 Uiso 1 1 calc R . . . .
C24 C -0.3649(3) 0.8573(2) 0.15441(14) 0.0390(5) Uani 1 1 d . . . . .
C25 C -0.3753(3) 0.7671(2) 0.20062(16) 0.0496(7) Uani 1 1 d . . . . .
H25 H -0.348610 0.749120 0.244525 0.059 Uiso 1 1 calc R . . . .
C26 C -0.4246(4) 0.7034(3) 0.18289(18) 0.0574(8) Uani 1 1 d . . . . .
H26 H -0.433744 0.643068 0.214964 0.069 Uiso 1 1 calc R . . . .
C27 C -0.4605(4) 0.7273(3) 0.11851(19) 0.0597(8) Uani 1 1 d . . . . .
H27 H -0.492244 0.682580 0.106215 0.072 Uiso 1 1 calc R . . . .
C28 C -0.4500(4) 0.8160(3) 0.07253(17) 0.0575(8) Uani 1 1 d . . . . .
H28 H -0.475831 0.832956 0.028569 0.069 Uiso 1 1 calc R . . . .
C29 C -0.4017(3) 0.8811(2) 0.08998(15) 0.0460(6) Uani 1 1 d . . . . .
H29 H -0.393974 0.941819 0.057801 0.055 Uiso 1 1 calc R . . . .
C30 C -0.4054(3) 0.9852(2) 0.24218(13) 0.0382(5) Uani 1 1 d . . . . .
C31 C -0.5388(3) 1.0217(2) 0.23549(15) 0.0427(6) Uani 1 1 d . . . . .
H31 H -0.573378 1.019821 0.197801 0.051 Uiso 1 1 calc R . . . .
C32 C -0.6213(3) 1.0608(2) 0.28393(17) 0.0496(7) Uani 1 1 d . . . . .
H32 H -0.712088 1.084967 0.279450 0.060 Uiso 1 1 calc R . . . .
C33 C -0.5714(3) 1.0645(3) 0.33850(17) 0.0538(7) Uani 1 1 d . . . . .
H33 H -0.627968 1.091343 0.371428 0.065 Uiso 1 1 calc R . . . .
C34 C -0.4393(3) 1.0291(3) 0.34537(16) 0.0534(7) Uani 1 1 d . . . . .
H34 H -0.405314 1.032158 0.382851 0.064 Uiso 1 1 calc R . . . .
C35 C -0.3568(3) 0.9895(2) 0.29783(14) 0.0445(6) Uani 1 1 d . . . . .
H35 H -0.266213 0.964835 0.302964 0.053 Uiso 1 1 calc R . . . .
C36 C -0.3077(3) 1.0496(2) 0.11048(13) 0.0390(5) Uani 1 1 d . . . . .
C37 C -0.2267(3) 1.0330(2) 0.05600(13) 0.0425(6) Uani 1 1 d . . . . .
H37 H -0.170625 0.963090 0.055915 0.051 Uiso 1 1 calc R . . . .
C38 C -0.2280(3) 1.1181(3) 0.00210(14) 0.0478(7) Uani 1 1 d . . . . .
H38 H -0.174404 1.106198 -0.035233 0.057 Uiso 1 1 calc R . . . .
C39 C -0.3067(4) 1.2200(3) 0.00259(16) 0.0553(8) Uani 1 1 d . . . . .
H39 H -0.305746 1.278424 -0.033862 0.066 Uiso 1 1 calc R . . . .
C40 C -0.3871(4) 1.2370(3) 0.05612(18) 0.0608(8) Uani 1 1 d . . . . .
H40 H -0.442503 1.307212 0.055986 0.073 Uiso 1 1 calc R . . . .
C41 C -0.3875(3) 1.1521(2) 0.11034(16) 0.0516(7) Uani 1 1 d . . . . .
H41 H -0.442504 1.164495 0.147176 0.062 Uiso 1 1 calc R . . . .
C42 C 0.1478(3) 0.3816(2) 0.35356(13) 0.0374(5) Uani 1 1 d . . . . .
C43 C 0.1364(3) 0.4249(2) 0.40586(14) 0.0426(6) Uani 1 1 d . . . . .
H43 H 0.138206 0.494022 0.397288 0.051 Uiso 1 1 calc R . . . .
C44 C 0.1224(3) 0.3670(3) 0.47046(14) 0.0482(7) Uani 1 1 d . . . . .
H44 H 0.113100 0.397201 0.505692 0.058 Uiso 1 1 calc R . . . .
C45 C 0.1220(3) 0.2657(3) 0.48303(15) 0.0500(7) Uani 1 1 d . . . . .
H45 H 0.114838 0.225491 0.527094 0.060 Uiso 1 1 calc R . . . .
C46 C 0.1321(3) 0.2226(2) 0.43171(15) 0.0490(7) Uani 1 1 d . . . . .
H46 H 0.131172 0.153118 0.440609 0.059 Uiso 1 1 calc R . . . .
C47 C 0.1437(3) 0.2806(2) 0.36716(14) 0.0424(6) Uani 1 1 d . . . . .
H47 H 0.148847 0.251067 0.332068 0.051 Uiso 1 1 calc R . . . .
C48 C 0.0855(3) 0.4175(2) 0.22117(13) 0.0398(6) Uani 1 1 d . . . . .
C49 C 0.1524(3) 0.3299(2) 0.19773(14) 0.0469(6) Uani 1 1 d . . . . .
H49 H 0.242170 0.292970 0.205363 0.056 Uiso 1 1 calc R . . . .
C50 C 0.0874(4) 0.2962(3) 0.16294(15) 0.0551(8) Uani 1 1 d . . . . .
H50 H 0.132908 0.235996 0.147061 0.066 Uiso 1 1 calc R . . . .
C51 C -0.0419(4) 0.3496(3) 0.15160(17) 0.0615(9) Uani 1 1 d . . . . .
H51 H -0.085494 0.326321 0.127771 0.074 Uiso 1 1 calc R . . . .
C52 C -0.1089(4) 0.4364(3) 0.17435(19) 0.0628(9) Uani 1 1 d . . . . .
H52 H -0.198762 0.472427 0.166657 0.075 Uiso 1 1 calc R . . . .
C53 C -0.0457(3) 0.4721(3) 0.20872(16) 0.0513(7) Uani 1 1 d . . . . .
H53 H -0.091766 0.533270 0.223555 0.062 Uiso 1 1 calc R . . . .
C54 C 0.3317(3) 0.4116(2) 0.24786(14) 0.0418(6) Uani 1 1 d . . . . .
C55 C 0.4240(3) 0.3267(3) 0.28855(18) 0.0535(7) Uani 1 1 d . . . . .
H55 H 0.398434 0.289704 0.329945 0.064 Uiso 1 1 calc R . . . .
C56 C 0.5535(3) 0.2947(3) 0.2697(2) 0.0663(10) Uani 1 1 d . . . . .
H56 H 0.615832 0.236413 0.298103 0.080 Uiso 1 1 calc R . . . .
C57 C 0.5913(4) 0.3478(3) 0.2095(2) 0.0694(10) Uani 1 1 d . . . . .
H57 H 0.679723 0.325950 0.196443 0.083 Uiso 1 1 calc R . . . .
C58 C 0.5012(4) 0.4320(3) 0.1688(2) 0.0728(11) Uani 1 1 d . . . . .
H58 H 0.527332 0.468073 0.127189 0.087 Uiso 1 1 calc R . . . .
C59 C 0.3720(4) 0.4651(3) 0.18773(17) 0.0573(8) Uani 1 1 d . . . . .
H59 H 0.310637 0.524660 0.159522 0.069 Uiso 1 1 calc R . . . .
Cl3 Cl 0.2997(2) 0.53572(17) -0.00189(9) 0.1353(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1831(3) 0.39023(14) -0.00492(9) 0.1510(9) Uani 1 1 d . . . . .
C61 C 0.1780(9) 0.4879(6) 0.0284(3) 0.137(3) Uani 1 1 d . . . . .
H61A H 0.093741 0.547190 0.018611 0.165 Uiso 1 1 calc R . . . .
H61B H 0.185043 0.458819 0.076805 0.165 Uiso 1 1 calc R . . . .
Cl1 Cl 0.72065(12) 0.39959(11) 0.35931(9) 0.1039(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73148(18) 0.45236(17) 0.47867(11) 0.1369(7) Uani 1 1 d . . . . .
C60 C 0.8032(4) 0.4404(4) 0.4037(3) 0.0916(16) Uani 1 1 d . . . . .
H60A H 0.892652 0.388290 0.410877 0.110 Uiso 1 1 calc R . . . .
H60B H 0.807535 0.509720 0.377219 0.110 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
I1 Cu1 2.7071(4) . ?
I1 Cu2 2.6833(5) . ?
I2 Cu1 2.6827(4) . ?
I2 Cu2 2.6550(4) . ?
Cu1 Cu2 2.6854(5) . ?
Cu1 P1 2.2511(7) . ?
Cu1 P2 2.2493(8) . ?
Cu2 P3 2.2373(7) . ?
Cu2 N1 2.094(2) . ?
P1 C1 1.843(3) . ?
P1 C12 1.838(3) . ?
P1 C18 1.827(3) . ?
P2 C24 1.831(3) . ?
P2 C30 1.820(3) . ?
P2 C36 1.828(3) . ?
P3 C42 1.831(3) . ?
P3 C48 1.825(3) . ?
P3 C54 1.824(3) . ?
N1 C1 1.350(3) . ?
N1 C5 1.352(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.385(4) . ?
C3 C6 1.496(4) . ?
C4 C5 1.376(4) . ?
C6 C7 1.524(5) . ?
C7 C8 1.540(6) . ?
C7 C11 1.551(5) . ?
C8 C9 1.502(6) . ?
C9 C10 1.359(8) . ?
C10 C11 1.423(7) . ?
C12 C13 1.387(4) . ?
C12 C17 1.391(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.374(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.386(4) . ?
C18 C19 1.399(4) . ?
C18 C23 1.389(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.390(4) . ?
C24 C25 1.393(4) . ?
C24 C29 1.391(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.386(5) . ?
C27 C28 1.374(5) . ?
C28 C29 1.392(4) . ?
C30 C31 1.396(4) . ?
C30 C35 1.398(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.384(5) . ?
C34 C35 1.379(4) . ?
C36 C37 1.399(4) . ?
C36 C41 1.385(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.378(5) . ?
C39 C40 1.380(5) . ?
C40 C41 1.393(4) . ?
C42 C43 1.401(4) . ?
C42 C47 1.392(4) . ?
C43 C44 1.395(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.383(5) . ?
C46 C47 1.390(4) . ?
C48 C49 1.388(4) . ?
C48 C53 1.393(4) . ?
C49 C50 1.395(4) . ?
C50 C51 1.369(6) . ?
C51 C52 1.371(6) . ?
C52 C53 1.394(5) . ?
C54 C55 1.385(4) . ?
C54 C59 1.393(4) . ?
C55 C56 1.390(5) . ?
C56 C57 1.379(6) . ?
C57 C58 1.370(6) . ?
C58 C59 1.387(5) . ?
Cl3 C61 1.720(7) . ?
Cl4 C61 1.722(6) . ?
Cl1 C60 1.754(6) . ?
Cl2 C60 1.719(6) . ?

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 I1 Cu1 59.759(12) . . ?
Cu2 I2 Cu1 60.410(12) . . ?
I2 Cu1 I1 110.049(14) . . ?
I2 Cu1 Cu2 59.285(12) . . ?
Cu2 Cu1 I1 59.680(12) . . ?
P1 Cu1 I1 104.22(2) . . ?
P1 Cu1 I2 104.68(2) . . ?
P1 Cu1 Cu2 88.16(2) . . ?
P2 Cu1 I1 104.98(2) . . ?
P2 Cu1 I2 105.45(2) . . ?
P2 Cu1 Cu2 144.89(2) . . ?
P2 Cu1 P1 126.94(3) . . ?
I1 Cu2 Cu1 60.561(12) . . ?
I2 Cu2 I1 111.643(15) . . ?
I2 Cu2 Cu1 60.305(12) . . ?
P3 Cu2 I1 110.46(2) . . ?
P3 Cu2 I2 106.73(2) . . ?
P3 Cu2 Cu1 153.05(3) . . ?
N1 Cu2 I1 102.67(7) . . ?
N1 Cu2 I2 111.34(6) . . ?
N1 Cu2 Cu1 92.85(6) . . ?
N1 Cu2 P3 114.10(7) . . ?
C1 P1 Cu1 114.30(8) . . ?
C12 P1 Cu1 117.62(9) . . ?
C12 P1 C1 99.57(12) . . ?
C18 P1 Cu1 114.50(8) . . ?
C18 P1 C1 106.12(12) . . ?
C18 P1 C12 102.92(12) . . ?
C24 P2 Cu1 113.06(9) . . ?
C30 P2 Cu1 114.74(9) . . ?
C30 P2 C24 103.70(12) . . ?
C30 P2 C36 104.44(13) . . ?
C36 P2 Cu1 115.19(9) . . ?
C36 P2 C24 104.44(12) . . ?
C42 P3 Cu2 117.12(9) . . ?
C48 P3 Cu2 116.26(9) . . ?
C48 P3 C42 102.26(12) . . ?
C54 P3 Cu2 111.52(9) . . ?
C54 P3 C42 104.76(13) . . ?
C54 P3 C48 103.34(13) . . ?
C1 N1 Cu2 127.41(18) . . ?
C1 N1 C5 116.7(2) . . ?
C5 N1 Cu2 115.32(18) . . ?
N1 C1 P1 116.52(19) . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 P1 120.9(2) . . ?
C1 C2 C3 120.7(2) . . ?
C2 C3 C6 122.8(3) . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 C6 121.0(3) . . ?
C5 C4 C3 120.7(3) . . ?
N1 C5 C4 123.4(3) . . ?
C3 C6 C7 112.5(3) . . ?
C6 C7 C8 113.5(3) . . ?
C6 C7 C11 111.0(3) . . ?
C8 C7 C11 103.5(3) . . ?
C9 C8 C7 105.9(3) . . ?
C10 C9 C8 109.5(5) . . ?
C9 C10 C11 113.3(4) . . ?
C10 C11 C7 106.7(4) . . ?
C13 C12 P1 122.9(2) . . ?
C13 C12 C17 118.9(3) . . ?
C17 C12 P1 118.2(2) . . ?
C12 C13 C14 120.4(3) . . ?
C15 C14 C13 120.5(3) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 C17 121.1(3) . . ?
C16 C17 C12 120.0(3) . . ?
C19 C18 P1 115.6(2) . . ?
C23 C18 P1 125.7(2) . . ?
C23 C18 C19 118.8(2) . . ?
C20 C19 C18 120.6(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 119.4(3) . . ?
C21 C22 C23 120.7(3) . . ?
C18 C23 C22 120.1(3) . . ?
C25 C24 P2 117.4(2) . . ?
C29 C24 P2 123.4(2) . . ?
C29 C24 C25 119.0(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 120.2(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 120.4(3) . . ?
C24 C29 C28 120.2(3) . . ?
C31 C30 P2 122.8(2) . . ?
C31 C30 C35 118.9(3) . . ?
C35 C30 P2 118.3(2) . . ?
C32 C31 C30 120.1(3) . . ?
C33 C32 C31 120.1(3) . . ?
C32 C33 C34 120.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C30 120.6(3) . . ?
C37 C36 P2 116.8(2) . . ?
C41 C36 P2 123.8(2) . . ?
C41 C36 C37 119.2(3) . . ?
C38 C37 C36 120.3(3) . . ?
C39 C38 C37 120.1(3) . . ?
C38 C39 C40 119.9(3) . . ?
C39 C40 C41 120.5(3) . . ?
C36 C41 C40 119.9(3) . . ?
C43 C42 P3 117.8(2) . . ?
C47 C42 P3 123.3(2) . . ?
C47 C42 C43 118.9(2) . . ?
C44 C43 C42 120.4(3) . . ?
C45 C44 C43 119.8(3) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C47 120.2(3) . . ?
C46 C47 C42 120.5(3) . . ?
C49 C48 P3 122.8(2) . . ?
C49 C48 C53 119.6(3) . . ?
C53 C48 P3 117.5(2) . . ?
C48 C49 C50 119.8(3) . . ?
C51 C50 C49 120.2(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C53 120.3(4) . . ?
C48 C53 C52 119.6(3) . . ?
C55 C54 P3 124.2(2) . . ?
C55 C54 C59 118.4(3) . . ?
C59 C54 P3 117.3(2) . . ?
C54 C55 C56 120.9(3) . . ?
C57 C56 C55 119.9(4) . . ?
C58 C57 C56 119.9(3) . . ?
C57 C58 C59 120.5(4) . . ?
C58 C59 C54 120.5(3) . . ?
Cl3 C61 Cl4 112.4(4) . . ?
Cl2 C60 Cl1 113.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jmb83-15
_database_code_depnum_ccdc_archive 'CCDC 1919273'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H48 Cu2 F6 I2 N P3, C H2 Cl2'
_chemical_formula_sum            'C60 H50 Cl2 Cu2 F6 I2 N P3'
_chemical_formula_weight         1443.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1297(5)
_cell_length_b                   12.6256(2)
_cell_length_c                   25.3784(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.373(2)
_cell_angle_gamma                90
_cell_volume                     5708.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    97656
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      63.59
_cell_measurement_theta_min      4.31
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    11.566
_exptl_absorpt_correction_T_max  0.0758
_exptl_absorpt_correction_T_min  0.0187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 6 -27 0.0639
-30 -6 27 0.0639
-8 -2 -30 0.0409
8 2 30 0.0409
16 -30 -8 0.1775
-16 30 8 0.1775

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38804
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.495
_diffrn_reflns_theta_max         62.495
_diffrn_reflns_theta_min         4.306
_diffrn_ambient_temperature      180.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Cu Genix 3D'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Cu
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8926
_reflns_number_total             9040
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.127
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.199
_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)+(0.0253P)²+51.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H8AA(0.5) H8AB(0.5) H8BC(0.5) H8BD(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) C10A(0.5) H10A(0.5) H10B(0.5) C11A(0.5) H11A(0.5)
 H11B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) C10B(0.5) H10C(0.5) H10D(0.5) C11B(0.5)
 H11C(0.5) H11D(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H7A), C7(H7B)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8AA,H8AB), C8(H8BC,H8BD), C9A(H9AA,H9AB), C10A(H10A,H10B),
 C11A(H11A,H11B), C9B(H9BA,H9BB), C10B(H10C,H10D), C11B(H11C,H11D), C60(H60A,
 H60B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
  C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), 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
I1 I 0.28773(3) 0.64324(4) 0.23828(2) 0.04734(15) Uani 1 1 d . . . . .
I2 I 0.10466(3) 0.40968(4) 0.18575(2) 0.03936(14) Uani 1 1 d . . . . .
Cu1 Cu 0.24777(6) 0.44660(9) 0.19911(4) 0.0353(3) Uani 1 1 d . . . . .
Cu2 Cu 0.18958(6) 0.53264(9) 0.27071(5) 0.0402(3) Uani 1 1 d . . . . .
P1 P 0.31683(11) 0.33879(16) 0.26885(8) 0.0372(4) Uani 1 1 d . . . . .
P2 P 0.24478(10) 0.43103(15) 0.11025(8) 0.0345(4) Uani 1 1 d . . . . .
P3 P 0.10700(11) 0.64358(16) 0.28575(8) 0.0379(4) Uani 1 1 d . . . . .
F1 F 0.5218(3) 0.5591(6) 0.0731(3) 0.084(2) Uani 1 1 d . . . . .
F2 F 0.1935(4) -0.0252(4) 0.0550(3) 0.0861(19) Uani 1 1 d . . . . .
F3 F 0.0154(3) 0.7106(4) -0.0483(2) 0.0674(15) Uani 1 1 d . . . . .
F4 F -0.1506(3) 0.7557(5) 0.0770(2) 0.0688(15) Uani 1 1 d . . . . .
F5 F -0.0294(4) 0.4302(4) 0.4335(3) 0.0775(17) Uani 1 1 d . . . . .
F6 F 0.2343(3) 1.0461(4) 0.4014(2) 0.0700(15) Uani 1 1 d . . . . .
N1 N 0.2591(3) 0.4417(5) 0.3382(3) 0.0416(15) Uani 1 1 d . . . . .
C1 C 0.3122(4) 0.3713(7) 0.3382(3) 0.0430(18) Uani 1 1 d . . . . .
C2 C 0.3576(5) 0.3221(7) 0.3878(3) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.396655 0.276315 0.387064 0.066 Uiso 1 1 calc R . . . .
C3 C 0.3471(5) 0.3387(8) 0.4387(4) 0.057(2) Uani 1 1 d . . . . .
C4 C 0.2932(5) 0.4110(8) 0.4374(4) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.284637 0.426814 0.471180 0.068 Uiso 1 1 calc R . . . .
C5 C 0.2520(5) 0.4600(8) 0.3886(3) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.215658 0.510386 0.389718 0.065 Uiso 1 1 calc R . . . .
C6 C 0.3917(6) 0.2773(8) 0.4918(4) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.356497 0.250002 0.509073 0.083 Uiso 1 1 calc R . . . .
H6B H 0.415182 0.215444 0.480820 0.083 Uiso 1 1 calc R . . . .
C7 C 0.4525(6) 0.3405(10) 0.5359(5) 0.084(4) Uani 1 1 d . . . . .
H7A H 0.435878 0.413987 0.540284 0.100 Uiso 0.5 1 calc R . P A 1
H7B H 0.424345 0.400640 0.544524 0.100 Uiso 0.5 1 calc R . P B 2
C8 C 0.4867(6) 0.2806(10) 0.5940(5) 0.077(3) Uani 1 1 d . . . . .
H8AA H 0.494466 0.329859 0.626022 0.092 Uiso 0.5 1 calc R . P C 1
H8AB H 0.453102 0.222588 0.596343 0.092 Uiso 0.5 1 calc R . P C 1
H8BC H 0.474853 0.318862 0.623804 0.092 Uiso 0.5 1 calc R . P D 2
H8BD H 0.465914 0.208040 0.590739 0.092 Uiso 0.5 1 calc R . P D 2
C9A C 0.5601(13) 0.237(2) 0.5950(10) 0.063(6) Uiso 0.5 1 d . . P E 1
H9AA H 0.600420 0.252590 0.631849 0.076 Uiso 0.5 1 calc R . P E 1
H9AB H 0.556740 0.159870 0.589071 0.076 Uiso 0.5 1 calc R . P E 1
C10A C 0.575(2) 0.288(3) 0.5506(17) 0.142(14) Uiso 0.5 1 d . . P E 1
H10A H 0.596972 0.235211 0.532200 0.171 Uiso 0.5 1 calc R . P E 1
H10B H 0.614381 0.342768 0.567547 0.171 Uiso 0.5 1 calc R . P E 1
C11A C 0.5131(13) 0.339(2) 0.5072(10) 0.072(6) Uiso 0.5 1 d . . P E 1
H11A H 0.495843 0.296511 0.471886 0.086 Uiso 0.5 1 calc R . P E 1
H11B H 0.526150 0.411016 0.499005 0.086 Uiso 0.5 1 calc R . P E 1
C9B C 0.5661(18) 0.277(3) 0.6076(14) 0.098(10) Uiso 0.5 1 d . . P E 2
H9BA H 0.592361 0.300371 0.647191 0.118 Uiso 0.5 1 calc R . P E 2
H9BB H 0.581732 0.203432 0.604132 0.118 Uiso 0.5 1 calc R . P E 2
C10B C 0.5861(13) 0.344(2) 0.5705(10) 0.074(6) Uiso 0.5 1 d . . P E 2
H10C H 0.622087 0.398634 0.592440 0.089 Uiso 0.5 1 calc R . P E 2
H10D H 0.610358 0.301973 0.548932 0.089 Uiso 0.5 1 calc R . P E 2
C11B C 0.5213(19) 0.392(3) 0.5336(15) 0.121(11) Uiso 0.5 1 d . . P E 2
H11C H 0.520873 0.387351 0.494557 0.145 Uiso 0.5 1 calc R . P E 2
H11D H 0.521393 0.467569 0.543567 0.145 Uiso 0.5 1 calc R . P E 2
C12 C 0.4172(4) 0.3459(8) 0.2810(3) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.4559(6) 0.4364(11) 0.3052(5) 0.091(4) Uani 1 1 d . . . . .
H13 H 0.432887 0.488193 0.320716 0.109 Uiso 1 1 calc R . . . .
C14 C 0.5290(6) 0.4518(13) 0.3068(7) 0.109(5) Uani 1 1 d . . . . .
H14 H 0.555634 0.514360 0.323374 0.131 Uiso 1 1 calc R . . . .
C15 C 0.5627(7) 0.3768(16) 0.2845(7) 0.124(6) Uani 1 1 d . . . . .
H15 H 0.612477 0.387385 0.285806 0.149 Uiso 1 1 calc R . . . .
C16 C 0.5239(6) 0.2866(14) 0.2604(5) 0.100(5) Uani 1 1 d . . . . .
H16 H 0.547186 0.234722 0.245123 0.119 Uiso 1 1 calc R . . . .
C17 C 0.4501(5) 0.2704(9) 0.2581(4) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.423219 0.208376 0.241000 0.075 Uiso 1 1 calc R . . . .
C18 C 0.2953(4) 0.1971(7) 0.2619(3) 0.0424(19) Uani 1 1 d . . . . .
C19 C 0.3385(6) 0.1192(8) 0.2985(4) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.381578 0.139341 0.330004 0.072 Uiso 1 1 calc R . . . .
C20 C 0.3195(6) 0.0141(8) 0.2897(5) 0.072(3) Uani 1 1 d . . . . .
H20 H 0.350423 -0.037650 0.314498 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2569(6) -0.0171(8) 0.2458(5) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.243584 -0.089887 0.240423 0.083 Uiso 1 1 calc R . . . .
C22 C 0.2133(6) 0.0581(8) 0.2094(4) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.169778 0.036780 0.178563 0.076 Uiso 1 1 calc R . . . .
C23 C 0.2318(5) 0.1647(7) 0.2169(4) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.201024 0.215702 0.191377 0.063 Uiso 1 1 calc R . . . .
C24 C 0.3299(4) 0.4678(6) 0.0971(3) 0.0369(17) Uani 1 1 d . . . . .
C25 C 0.3933(4) 0.4907(7) 0.1426(3) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.392674 0.485705 0.179784 0.057 Uiso 1 1 calc R . . . .
C26 C 0.4587(5) 0.5213(9) 0.1347(4) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.503063 0.536510 0.166229 0.076 Uiso 1 1 calc R . . . .
C27 C 0.4579(5) 0.5289(8) 0.0811(4) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.3961(5) 0.5060(8) 0.0345(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.397774 0.511118 -0.002423 0.064 Uiso 1 1 calc R . . . .
C29 C 0.3311(4) 0.4751(7) 0.0421(3) 0.0441(19) Uani 1 1 d . . . . .
H29 H 0.287293 0.458944 0.010342 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2279(4) 0.2945(7) 0.0867(3) 0.0411(18) Uani 1 1 d . . . . .
C31 C 0.2875(5) 0.2257(7) 0.0954(3) 0.047(2) Uani 1 1 d . . . . .
H31 H 0.337158 0.253181 0.108791 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2770(6) 0.1182(8) 0.0853(4) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.318393 0.071711 0.091862 0.072 Uiso 1 1 calc R . . . .
C33 C 0.2048(6) 0.0810(7) 0.0653(4) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.1445(5) 0.1442(8) 0.0559(4) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.095165 0.115589 0.042124 0.069 Uiso 1 1 calc R . . . .
C35 C 0.1560(5) 0.2516(6) 0.0666(3) 0.0441(19) Uani 1 1 d . . . . .
H35 H 0.113958 0.296836 0.060155 0.053 Uiso 1 1 calc R . . . .
C36 C 0.1717(4) 0.5107(6) 0.0585(3) 0.0377(17) Uani 1 1 d . . . . .
C37 C 0.1314(4) 0.4800(7) 0.0030(3) 0.0437(19) Uani 1 1 d . . . . .
H37 H 0.140256 0.412863 -0.010235 0.052 Uiso 1 1 calc R . . . .
C38 C 0.0780(5) 0.5481(8) -0.0329(4) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.049688 0.528185 -0.070790 0.063 Uiso 1 1 calc R . . . .
C39 C 0.0671(4) 0.6434(8) -0.0126(4) 0.051(2) Uani 1 1 d . . . . .
C40 C 0.1051(5) 0.6763(8) 0.0410(4) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.096056 0.743818 0.053666 0.070 Uiso 1 1 calc R . . . .
C41 C 0.1582(5) 0.6072(7) 0.0769(4) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.185416 0.627834 0.114852 0.060 Uiso 1 1 calc R . . . .
C42 C 0.0262(4) 0.6800(6) 0.2229(3) 0.0381(17) Uani 1 1 d . . . . .
C43 C 0.0346(5) 0.6772(6) 0.1700(3) 0.0426(18) Uani 1 1 d . . . . .
H43 H 0.081447 0.657519 0.168002 0.051 Uiso 1 1 calc R . . . .
C44 C -0.0254(5) 0.7031(7) 0.1206(3) 0.048(2) Uani 1 1 d . . . . .
H44 H -0.020390 0.701239 0.084688 0.057 Uiso 1 1 calc R . . . .
C45 C -0.0924(5) 0.7316(7) 0.1258(4) 0.049(2) Uani 1 1 d . . . . .
C46 C -0.1028(4) 0.7355(7) 0.1760(3) 0.047(2) Uani 1 1 d . . . . .
H46 H -0.149784 0.755852 0.177694 0.057 Uiso 1 1 calc R . . . .
C47 C -0.0436(4) 0.7092(6) 0.2240(3) 0.0434(19) Uani 1 1 d . . . . .
H47 H -0.050251 0.710883 0.259366 0.052 Uiso 1 1 calc R . . . .
C48 C 0.0621(4) 0.5878(6) 0.3320(3) 0.0390(17) Uani 1 1 d . . . . .
C49 C 0.0106(5) 0.5053(7) 0.3104(4) 0.048(2) Uani 1 1 d . . . . .
H49 H -0.002644 0.484802 0.271928 0.058 Uiso 1 1 calc R . . . .
C50 C -0.0209(5) 0.4534(7) 0.3437(4) 0.052(2) Uani 1 1 d . . . . .
H50 H -0.056958 0.398891 0.328737 0.062 Uiso 1 1 calc R . . . .
C51 C 0.0014(5) 0.4830(7) 0.3997(4) 0.053(2) Uani 1 1 d . . . . .
C52 C 0.0511(6) 0.5617(7) 0.4226(4) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.065181 0.580013 0.461362 0.071 Uiso 1 1 calc R . . . .
C53 C 0.0811(5) 0.6148(7) 0.3881(3) 0.047(2) Uani 1 1 d . . . . .
H53 H 0.115538 0.671105 0.403386 0.057 Uiso 1 1 calc R . . . .
C54 C 0.1437(4) 0.7687(6) 0.3201(3) 0.0384(17) Uani 1 1 d . . . . .
C55 C 0.0985(5) 0.8553(7) 0.3188(4) 0.049(2) Uani 1 1 d . . . . .
H55 H 0.045844 0.849863 0.299099 0.058 Uiso 1 1 calc R . . . .
C56 C 0.1279(5) 0.9486(7) 0.3453(4) 0.050(2) Uani 1 1 d . . . . .
H56 H 0.096395 1.007794 0.343423 0.060 Uiso 1 1 calc R . . . .
C57 C 0.2042(5) 0.9546(7) 0.3748(3) 0.049(2) Uani 1 1 d . . . . .
C58 C 0.2509(5) 0.8708(8) 0.3781(4) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.303229 0.876270 0.399269 0.069 Uiso 1 1 calc R . . . .
C59 C 0.2208(5) 0.7781(7) 0.3501(4) 0.051(2) Uani 1 1 d . . . . .
H59 H 0.252957 0.720069 0.351266 0.062 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2545(3) 0.7553(6) 0.4966(2) 0.185(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3892(5) 0.6675(8) 0.5744(3) 0.269(5) Uani 1 1 d . . . . .
C60 C 0.3081(12) 0.7357(17) 0.5684(8) 0.169(9) Uani 1 1 d . . . . .
H60A H 0.321149 0.804920 0.587877 0.203 Uiso 1 1 calc R . . . .
H60B H 0.278778 0.694654 0.586483 0.203 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
I1 Cu1 2.6800(12) . ?
I1 Cu2 2.6981(12) . ?
I2 Cu1 2.6740(11) . ?
I2 Cu2 2.6730(12) . ?
Cu1 Cu2 2.6824(14) . ?
Cu1 P1 2.242(2) . ?
Cu1 P2 2.244(2) . ?
Cu2 P3 2.245(2) . ?
Cu2 N1 2.088(6) . ?
P1 C1 1.840(8) . ?
P1 C12 1.833(8) . ?
P1 C18 1.830(9) . ?
P2 C24 1.838(7) . ?
P2 C30 1.815(9) . ?
P2 C36 1.831(8) . ?
P3 C42 1.830(8) . ?
P3 C48 1.829(8) . ?
P3 C54 1.817(8) . ?
F1 C27 1.365(9) . ?
F2 C33 1.369(10) . ?
F3 C39 1.366(9) . ?
F4 C45 1.365(9) . ?
F5 C51 1.376(10) . ?
F6 C57 1.357(10) . ?
N1 C1 1.350(10) . ?
N1 C5 1.354(10) . ?
C1 C2 1.389(11) . ?
C2 C3 1.392(12) . ?
C3 C4 1.369(13) . ?
C3 C6 1.519(12) . ?
C4 C5 1.352(12) . ?
C6 C7 1.514(16) . ?
C7 C8 1.572(14) . ?
C7 C11A 1.58(3) . ?
C7 C11B 1.49(3) . ?
C8 C9A 1.50(3) . ?
C8 C9B 1.43(3) . ?
C9A C10A 1.42(4) . ?
C10A C11A 1.44(4) . ?
C9B C10B 1.42(4) . ?
C10B C11B 1.39(4) . ?
C12 C13 1.377(15) . ?
C12 C17 1.383(13) . ?
C13 C14 1.399(15) . ?
C14 C15 1.38(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.407(14) . ?
C18 C19 1.397(11) . ?
C18 C23 1.392(12) . ?
C19 C20 1.373(14) . ?
C20 C21 1.363(15) . ?
C21 C22 1.375(14) . ?
C22 C23 1.387(13) . ?
C24 C25 1.366(11) . ?
C24 C29 1.406(10) . ?
C25 C26 1.392(12) . ?
C26 C27 1.357(12) . ?
C27 C28 1.365(12) . ?
C28 C29 1.384(11) . ?
C30 C31 1.385(11) . ?
C30 C35 1.392(11) . ?
C31 C32 1.382(13) . ?
C32 C33 1.370(14) . ?
C33 C34 1.350(13) . ?
C34 C35 1.385(12) . ?
C36 C37 1.390(11) . ?
C36 C41 1.363(11) . ?
C37 C38 1.391(11) . ?
C38 C39 1.355(13) . ?
C39 C40 1.351(13) . ?
C40 C41 1.395(12) . ?
C42 C43 1.408(11) . ?
C42 C47 1.397(10) . ?
C43 C44 1.396(11) . ?
C44 C45 1.382(12) . ?
C45 C46 1.362(12) . ?
C46 C47 1.368(11) . ?
C48 C49 1.400(12) . ?
C48 C53 1.379(11) . ?
C49 C50 1.372(12) . ?
C50 C51 1.378(13) . ?
C51 C52 1.352(13) . ?
C52 C53 1.382(12) . ?
C54 C55 1.388(11) . ?
C54 C59 1.396(11) . ?
C55 C56 1.371(12) . ?
C56 C57 1.378(12) . ?
C57 C58 1.368(12) . ?
C58 C59 1.381(12) . ?
Cl1 C60 1.754(19) . ?
Cl2 C60 1.73(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 59.84(3) . . ?
Cu2 I2 Cu1 60.22(3) . . ?
I1 Cu1 Cu2 60.42(4) . . ?
I2 Cu1 I1 110.43(4) . . ?
I2 Cu1 Cu2 59.87(3) . . ?
P1 Cu1 I1 105.26(7) . . ?
P1 Cu1 I2 106.01(6) . . ?
P1 Cu1 Cu2 88.95(6) . . ?
P1 Cu1 P2 122.15(8) . . ?
P2 Cu1 I1 110.69(6) . . ?
P2 Cu1 I2 101.97(6) . . ?
P2 Cu1 Cu2 148.38(7) . . ?
I2 Cu2 I1 109.90(4) . . ?
I2 Cu2 Cu1 59.91(3) . . ?
Cu1 Cu2 I1 59.75(3) . . ?
P3 Cu2 I1 109.87(7) . . ?
P3 Cu2 I2 103.95(7) . . ?
P3 Cu2 Cu1 149.21(7) . . ?
N1 Cu2 I1 103.23(18) . . ?
N1 Cu2 I2 111.1(2) . . ?
N1 Cu2 Cu1 92.06(17) . . ?
N1 Cu2 P3 118.72(18) . . ?
C1 P1 Cu1 113.5(3) . . ?
C12 P1 Cu1 112.5(3) . . ?
C12 P1 C1 103.9(4) . . ?
C18 P1 Cu1 118.1(3) . . ?
C18 P1 C1 102.9(4) . . ?
C18 P1 C12 104.4(4) . . ?
C24 P2 Cu1 117.4(3) . . ?
C30 P2 Cu1 110.6(2) . . ?
C30 P2 C24 104.0(3) . . ?
C30 P2 C36 106.7(4) . . ?
C36 P2 Cu1 114.0(2) . . ?
C36 P2 C24 103.1(3) . . ?
C42 P3 Cu2 115.6(2) . . ?
C48 P3 Cu2 113.1(2) . . ?
C48 P3 C42 102.2(3) . . ?
C54 P3 Cu2 116.8(2) . . ?
C54 P3 C42 104.8(3) . . ?
C54 P3 C48 102.5(3) . . ?
C1 N1 Cu2 128.0(5) . . ?
C1 N1 C5 116.6(7) . . ?
C5 N1 Cu2 115.4(5) . . ?
N1 C1 P1 116.5(6) . . ?
N1 C1 C2 121.1(7) . . ?
C2 C1 P1 122.3(6) . . ?
C1 C2 C3 121.3(8) . . ?
C2 C3 C6 121.5(8) . . ?
C4 C3 C2 116.2(8) . . ?
C4 C3 C6 122.3(8) . . ?
C5 C4 C3 120.6(8) . . ?
C4 C5 N1 124.2(8) . . ?
C7 C6 C3 114.7(9) . . ?
C6 C7 C8 112.7(10) . . ?
C6 C7 C11A 98.4(13) . . ?
C8 C7 C11A 107.5(11) . . ?
C11B C7 C6 130.7(18) . . ?
C11B C7 C8 100.0(15) . . ?
C9A C8 C7 104.9(12) . . ?
C9B C8 C7 106.5(16) . . ?
C10A C9A C8 107(2) . . ?
C9A C10A C11A 117(3) . . ?
C10A C11A C7 101(2) . . ?
C10B C9B C8 110(2) . . ?
C11B C10B C9B 108(3) . . ?
C10B C11B C7 112(3) . . ?
C13 C12 P1 118.4(7) . . ?
C13 C12 C17 120.5(9) . . ?
C17 C12 P1 120.3(7) . . ?
C12 C13 C14 119.9(12) . . ?
C15 C14 C13 120.3(14) . . ?
C16 C15 C14 119.7(12) . . ?
C15 C16 C17 120.6(12) . . ?
C12 C17 C16 119.1(11) . . ?
C19 C18 P1 124.5(7) . . ?
C23 C18 P1 117.7(6) . . ?
C23 C18 C19 117.9(8) . . ?
C20 C19 C18 120.9(10) . . ?
C21 C20 C19 121.0(10) . . ?
C20 C21 C22 119.1(10) . . ?
C21 C22 C23 121.1(10) . . ?
C22 C23 C18 120.0(8) . . ?
C25 C24 P2 118.1(6) . . ?
C25 C24 C29 119.7(7) . . ?
C29 C24 P2 122.2(6) . . ?
C24 C25 C26 120.3(8) . . ?
C27 C26 C25 118.7(8) . . ?
C26 C27 F1 119.0(8) . . ?
C26 C27 C28 123.0(8) . . ?
C28 C27 F1 118.0(8) . . ?
C27 C28 C29 118.4(8) . . ?
C28 C29 C24 119.9(7) . . ?
C31 C30 P2 120.4(6) . . ?
C31 C30 C35 117.5(8) . . ?
C35 C30 P2 121.5(6) . . ?
C32 C31 C30 122.0(8) . . ?
C33 C32 C31 117.7(9) . . ?
F2 C33 C32 118.3(9) . . ?
C34 C33 F2 118.7(9) . . ?
C34 C33 C32 123.0(9) . . ?
C33 C34 C35 118.7(9) . . ?
C34 C35 C30 121.2(8) . . ?
C37 C36 P2 124.8(6) . . ?
C41 C36 P2 115.8(6) . . ?
C41 C36 C37 119.4(7) . . ?
C36 C37 C38 119.7(8) . . ?
C39 C38 C37 118.5(8) . . ?
C38 C39 F3 118.2(8) . . ?
C40 C39 F3 118.1(9) . . ?
C40 C39 C38 123.7(8) . . ?
C39 C40 C41 117.5(9) . . ?
C36 C41 C40 121.3(8) . . ?
C43 C42 P3 118.1(6) . . ?
C47 C42 P3 123.9(6) . . ?
C47 C42 C43 118.0(7) . . ?
C44 C43 C42 120.6(7) . . ?
C45 C44 C43 117.5(8) . . ?
F4 C45 C44 116.8(8) . . ?
C46 C45 F4 119.4(8) . . ?
C46 C45 C44 123.8(8) . . ?
C45 C46 C47 118.0(8) . . ?
C46 C47 C42 122.2(8) . . ?
C49 C48 P3 117.6(6) . . ?
C53 C48 P3 123.9(6) . . ?
C53 C48 C49 118.1(8) . . ?
C50 C49 C48 121.2(8) . . ?
C49 C50 C51 117.8(8) . . ?
F5 C51 C50 118.0(8) . . ?
C52 C51 F5 118.9(8) . . ?
C52 C51 C50 123.1(8) . . ?
C51 C52 C53 118.4(9) . . ?
C48 C53 C52 121.3(8) . . ?
C55 C54 P3 123.0(6) . . ?
C55 C54 C59 118.1(8) . . ?
C59 C54 P3 118.9(6) . . ?
C56 C55 C54 121.6(8) . . ?
C55 C56 C57 118.5(8) . . ?
F6 C57 C56 119.4(8) . . ?
F6 C57 C58 118.6(8) . . ?
C58 C57 C56 122.0(8) . . ?
C57 C58 C59 118.9(8) . . ?
C58 C59 C54 120.8(8) . . ?
Cl2 C60 Cl1 109.0(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
