#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337373
loop_
_publ_author_name
'Naik, Susmita'
'Kumaravel, Maruthai'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Novel Trisphosphine Ligand Containing 1,3,5-Triazine Core,
 [2,4,6-C3N3{C6H4PPh2-p}3]: Synthesis and Transition Metal Chemistry.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1370
_journal_page_last               1381
_journal_paper_doi               10.1021/ic402150k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C114 H84 Cu3 I3 N6 P6'
_chemical_formula_sum            'C114 H84 Cu3 I3 N6 P6'
_chemical_formula_weight         2295.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.302(2)
_cell_length_b                   20.302(2)
_cell_length_c                   46.497(5)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.40
_cell_volume                     16597(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            32749
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.9104
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Disordered solvent in the lattice was removed with the SQUEEZE option of 
PLATON (Spek, 2012).
;
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
'The crystal is a racemic twin with a twin fraction of 0.48(5)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1148P)²+14.8824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                3101
_reflns_number_total             5306
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic402150k_si_001.cif
_cod_data_source_block           msb522a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               4337373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7359(4) 0.6559(5) 0.03451(16) 0.1153(19) Uani 0.565(3) 1 d PDU A 1
I1 I 0.86841(15) 0.6803(2) 0.04994(6) 0.1507(8) Uani 0.565(3) 1 d PD A 1
Cu1A Cu 0.7491(6) 0.6778(6) 0.0448(2) 0.1153(19) Uani 0.435(3) 1 d PDU A 2
I1A I 0.8608(2) 0.6558(3) 0.02774(9) 0.1507(8) Uani 0.435(3) 1 d PD A 2
P1 P 0.6577(2) 0.5978(2) 0.07414(9) 0.0885(12) Uani 1 1 d D . .
P2 P 0.7256(2) 0.7344(2) 0.00514(9) 0.0881(12) Uani 1 1 d D . .
N1 N 0.3261(6) 0.6017(5) 0.0751(2) 0.067(3) Uani 1 1 d U . .
N2 N 0.3545(5) 0.6078(6) 0.0023(2) 0.065(3) Uani 1 1 d U . .
C1 C 0.5673(8) 0.6036(8) 0.0728(3) 0.080(4) Uani 1 1 d U A .
C2 C 0.5885(8) 0.6819(8) 0.0733(3) 0.088(4) Uani 1 1 d U . .
H2A H 0.6396 0.7227 0.0740 0.106 Uiso 1 1 calc R A .
C3 C 0.5196(11) 0.6917(10) 0.0726(4) 0.113(5) Uani 1 1 d U A .
H3A H 0.5274 0.7410 0.0688 0.135 Uiso 1 1 calc R . .
C4 C 0.4507(7) 0.6374(7) 0.0769(2) 0.067(3) Uani 1 1 d U . .
C5 C 0.4368(7) 0.5603(7) 0.0714(2) 0.064(3) Uani 1 1 d U A .
H5A H 0.3867 0.5199 0.0678 0.077 Uiso 1 1 calc R . .
C6 C 0.5000(7) 0.5461(7) 0.0714(2) 0.069(3) Uani 1 1 d U . .
H6A H 0.4917 0.4958 0.0705 0.082 Uiso 1 1 calc R A .
C7 C 0.3935(7) 0.6578(7) 0.0768(2) 0.056(3) Uani 1 1 d U A .
C8 C 0.6216(9) 0.4973(6) 0.0742(4) 0.077(11) Uani 0.565(3) 1 d PGDU A 1
C9 C 0.6255(9) 0.4575(8) 0.0979(3) 0.066(5) Uani 0.565(3) 1 d PGU A 1
H9A H 0.6476 0.4836 0.1154 0.079 Uiso 0.565(3) 1 calc PR A 1
C10 C 0.5971(11) 0.3796(7) 0.0960(4) 0.114(8) Uani 0.565(3) 1 d PGU A 1
H10A H 0.5997 0.3524 0.1122 0.137 Uiso 0.565(3) 1 calc PR A 1
C11 C 0.5647(12) 0.3414(7) 0.0705(5) 0.154(15) Uani 0.565(3) 1 d PGU A 1
H11A H 0.5453 0.2881 0.0692 0.185 Uiso 0.565(3) 1 calc PR A 1
C12 C 0.5609(12) 0.3812(11) 0.0468(4) 0.131(12) Uani 0.565(3) 1 d PGU A 1
H12A H 0.5388 0.3551 0.0294 0.158 Uiso 0.565(3) 1 calc PR A 1
C13 C 0.5893(11) 0.4591(11) 0.0487(3) 0.107(9) Uani 0.565(3) 1 d PGU A 1
H13A H 0.5867 0.4863 0.0325 0.128 Uiso 0.565(3) 1 calc PR A 1
C8A C 0.6211(10) 0.5004(6) 0.0696(4) 0.13(3) Uani 0.435(3) 1 d PGDU A 2
C9A C 0.5800(10) 0.4481(9) 0.0910(3) 0.045(5) Uani 0.435(3) 1 d PGU A 2
H9AA H 0.5772 0.4653 0.1097 0.054 Uiso 0.435(3) 1 calc PR A 2
C10A C 0.5432(11) 0.3706(8) 0.0851(4) 0.139(15) Uani 0.435(3) 1 d PGU A 2
H10B H 0.5151 0.3349 0.0998 0.167 Uiso 0.435(3) 1 calc PR A 2
C11A C 0.5474(12) 0.3454(7) 0.0577(4) 0.066(7) Uani 0.435(3) 1 d PGU A 2
H11B H 0.5222 0.2925 0.0537 0.079 Uiso 0.435(3) 1 calc PR A 2
C12A C 0.5884(11) 0.3977(10) 0.0363(3) 0.089(9) Uani 0.435(3) 1 d PGU A 2
H12B H 0.5913 0.3805 0.0176 0.107 Uiso 0.435(3) 1 calc PR A 2
C13A C 0.6253(10) 0.4752(9) 0.0422(3) 0.050(6) Uani 0.435(3) 1 d PGU A 2
H13B H 0.6534 0.5109 0.0275 0.060 Uiso 0.435(3) 1 calc PR A 2
C14 C 0.6323(6) 0.7185(7) 0.0023(2) 0.062(3) Uani 1 1 d U A .
C15 C 0.6122(8) 0.7783(7) 0.0029(3) 0.076(4) Uani 1 1 d U . .
H15A H 0.6531 0.8293 0.0032 0.091 Uiso 1 1 calc R A .
C16 C 0.5428(8) 0.7681(8) 0.0032(3) 0.080(4) Uani 1 1 d U A .
H16A H 0.5344 0.8100 0.0015 0.096 Uiso 1 1 calc R . .
C17 C 0.4835(8) 0.6958(8) 0.0058(3) 0.077(4) Uani 1 1 d U . .
C18 C 0.4983(6) 0.6335(7) -0.0003(2) 0.057(3) Uani 1 1 d U A .
H18A H 0.4593 0.5838 -0.0055 0.068 Uiso 1 1 calc R . .
C19 C 0.5679(9) 0.6518(9) 0.0018(3) 0.098(4) Uani 1 1 d U . .
H19A H 0.5754 0.6093 0.0034 0.118 Uiso 1 1 calc R A .
C20 C 0.4022(8) 0.6834(9) 0.0043(2) 0.075(4) Uani 1 1 d U A .
C21 C 0.7884(14) 0.8361(7) 0.0087(6) 0.050(13) Uani 0.565(3) 1 d PGDU A 1
C22 C 0.8127(17) 0.8570(12) 0.0369(5) 0.19(2) Uani 0.565(3) 1 d PGU A 1
H22A H 0.7966 0.8192 0.0515 0.222 Uiso 0.565(3) 1 calc PR A 1
C23 C 0.8606(17) 0.9331(15) 0.0438(5) 0.147(15) Uani 0.565(3) 1 d PGU A 1
H23A H 0.8772 0.9473 0.0631 0.177 Uiso 0.565(3) 1 calc PR A 1
C24 C 0.8842(15) 0.9883(8) 0.0225(7) 0.20(2) Uani 0.565(3) 1 d PGU A 1
H24A H 0.9169 1.0403 0.0272 0.245 Uiso 0.565(3) 1 calc PR A 1
C25 C 0.8599(16) 0.9675(11) -0.0057(6) 0.121(12) Uani 0.565(3) 1 d PGU A 1
H25A H 0.8760 1.0052 -0.0203 0.145 Uiso 0.565(3) 1 calc PR A 1
C26 C 0.8120(16) 0.8914(13) -0.0126(4) 0.18(2) Uani 0.565(3) 1 d PGU A 1
H26A H 0.7954 0.8771 -0.0319 0.211 Uiso 0.565(3) 1 calc PR A 1
C21A C 0.7948(16) 0.8383(6) 0.0069(5) 0.08(3) Uani 0.435(3) 1 d PGDU A 2
C22A C 0.8152(17) 0.8723(10) 0.0338(4) 0.103(15) Uani 0.435(3) 1 d PGU A 2
H22B H 0.7986 0.8418 0.0507 0.123 Uiso 0.435(3) 1 calc PR A 2
C23A C 0.8598(13) 0.9508(10) 0.0361(3) 0.060(7) Uani 0.435(3) 1 d PGU A 2
H23B H 0.8737 0.9741 0.0545 0.072 Uiso 0.435(3) 1 calc PR A 2
C24A C 0.8841(9) 0.9954(6) 0.0115(3) 0.041(5) Uani 0.435(3) 1 d PGU A 2
H24B H 0.9146 1.0492 0.0130 0.050 Uiso 0.435(3) 1 calc PR A 2
C25A C 0.8637(10) 0.9615(6) -0.0155(3) 0.035(5) Uani 0.435(3) 1 d PGU A 2
H25B H 0.8803 0.9919 -0.0324 0.042 Uiso 0.435(3) 1 calc PR A 2
C26A C 0.8191(11) 0.8829(7) -0.0178(4) 0.044(6) Uani 0.435(3) 1 d PGU A 2
H26B H 0.8052 0.8596 -0.0362 0.052 Uiso 0.435(3) 1 calc PR A 2
C27 C 0.7189(7) 0.7075(8) -0.0364(2) 0.042(4) Uani 0.565(3) 1 d PGDU A 1
C28 C 0.6655(7) 0.7049(8) -0.0558(3) 0.086(6) Uani 0.565(3) 1 d PGU A 1
H28A H 0.6281 0.7169 -0.0495 0.103 Uiso 0.565(3) 1 calc PR A 1
C29 C 0.6667(8) 0.6849(9) -0.0843(2) 0.079(5) Uani 0.565(3) 1 d PGU A 1
H29A H 0.6302 0.6831 -0.0975 0.095 Uiso 0.565(3) 1 calc PR A 1
C30 C 0.7213(10) 0.6673(11) -0.0934(2) 0.138(11) Uani 0.565(3) 1 d PGU A 1
H30A H 0.7221 0.6536 -0.1129 0.166 Uiso 0.565(3) 1 calc PR A 1
C31 C 0.7747(9) 0.6699(11) -0.0741(3) 0.098(8) Uani 0.565(3) 1 d PGU A 1
H31A H 0.8121 0.6579 -0.0803 0.118 Uiso 0.565(3) 1 calc PR A 1
C32 C 0.7735(7) 0.6900(9) -0.0456(3) 0.084(6) Uani 0.565(3) 1 d PGU A 1
H32A H 0.8100 0.6917 -0.0324 0.101 Uiso 0.565(3) 1 calc PR A 1
C27A C 0.7498(11) 0.7034(11) -0.0292(3) 0.069(8) Uani 0.435(3) 1 d PGDU A 2
C28A C 0.7129(10) 0.7029(11) -0.0545(4) 0.077(8) Uani 0.435(3) 1 d PGU A 2
H28B H 0.6798 0.7234 -0.0547 0.092 Uiso 0.435(3) 1 calc PR A 2
C29A C 0.7245(11) 0.6725(11) -0.0795(3) 0.078(7) Uani 0.435(3) 1 d PGU A 2
H29B H 0.6993 0.6721 -0.0968 0.094 Uiso 0.435(3) 1 calc PR A 2
C30A C 0.7729(12) 0.6425(12) -0.0792(3) 0.100(10) Uani 0.435(3) 1 d PGU A 2
H30B H 0.7808 0.6217 -0.0963 0.120 Uiso 0.435(3) 1 calc PR A 2
C31A C 0.8097(11) 0.6431(12) -0.0539(4) 0.125(11) Uani 0.435(3) 1 d PGU A 2
H31B H 0.8428 0.6226 -0.0538 0.149 Uiso 0.435(3) 1 calc PR A 2
C32A C 0.7982(10) 0.6735(11) -0.0290(3) 0.069(6) Uani 0.435(3) 1 d PGU A 2
H32B H 0.8233 0.6739 -0.0117 0.083 Uiso 0.435(3) 1 calc PR A 2
C33 C 0.6935(8) 0.6228(6) 0.1088(2) 0.109(5) Uani 1 1 d GU A .
C34 C 0.7691(8) 0.6459(8) 0.1146(3) 0.187(9) Uani 1 1 d GU . .
H34A H 0.8009 0.6448 0.0999 0.224 Uiso 1 1 calc R A .
C35 C 0.7982(6) 0.6706(7) 0.1421(4) 0.174(8) Uani 1 1 d GU A .
H35A H 0.8499 0.6864 0.1461 0.209 Uiso 1 1 calc R . .
C36 C 0.7516(9) 0.6722(7) 0.1636(3) 0.161(8) Uani 1 1 d GU . .
H36A H 0.7715 0.6891 0.1824 0.193 Uiso 1 1 calc R A .
C37 C 0.6760(9) 0.6491(7) 0.1578(2) 0.168(8) Uani 1 1 d GU A .
H37A H 0.6442 0.6502 0.1725 0.201 Uiso 1 1 calc R . .
C38 C 0.6469(6) 0.6244(6) 0.1304(3) 0.099(4) Uani 1 1 d GU . .
H38A H 0.5952 0.6086 0.1263 0.118 Uiso 1 1 calc R A .
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'
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'
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
P2 Cu1 P1 125.0(4) . .
P2 Cu1 I1 120.2(3) . .
P1 Cu1 I1 105.0(3) . .
P1 Cu1A P2 122.8(5) . .
P1 Cu1A I1A 122.3(5) . .
P2 Cu1A I1A 104.4(4) . .
C33 P1 C8A 108.9(7) . .
C33 P1 C8 101.8(7) . .
C8A P1 C8 7.2(9) . .
C33 P1 C1 106.8(6) . .
C8A P1 C1 100.9(7) . .
C8 P1 C1 102.3(7) . .
C33 P1 Cu1A 106.3(6) . .
C8A P1 Cu1A 118.8(7) . .
C8 P1 Cu1A 123.5(7) . .
C1 P1 Cu1A 114.5(5) . .
C33 P1 Cu1 120.4(5) . .
C8A P1 Cu1 105.9(7) . .
C8 P1 Cu1 111.5(6) . .
C1 P1 Cu1 112.1(4) . .
Cu1A P1 Cu1 15.3(4) . .
C14 P2 C21 107.1(10) . .
C14 P2 C21A 110.1(11) . .
C21 P2 C21A 4.2(18) . .
C14 P2 C27A 108.3(7) . .
C21 P2 C27A 108.0(11) . .
C21A P2 C27A 104.0(10) . .
C14 P2 C27 87.6(5) . .
C21 P2 C27 108.3(10) . .
C21A P2 C27 105.2(8) . .
C27A P2 C27 22.1(6) . .
C14 P2 Cu1 113.5(4) . .
C21 P2 Cu1 120.3(8) . .
C21A P2 Cu1 120.4(9) . .
C27A P2 Cu1 98.8(6) . .
C27 P2 Cu1 115.1(5) . .
C14 P2 Cu1A 115.6(4) . .
C21 P2 Cu1A 106.6(8) . .
C21A P2 Cu1A 107.3(8) . .
C27A P2 Cu1A 110.9(7) . .
C27 P2 Cu1A 129.1(5) . .
Cu1 P2 Cu1A 15.1(4) . .
C7 N1 C7 124.9(12) . 3_565
C20 N2 C20 105.5(13) . 3_565
C6 C1 C2 127.4(14) . .
C6 C1 P1 124.7(11) . .
C2 C1 P1 107.8(10) . .
C1 C2 C3 111.3(13) . .
C1 C2 H2A 124.3 . .
C3 C2 H2A 124.3 . .
C4 C3 C2 124.4(15) . .
C4 C3 H3A 117.8 . .
C2 C3 H3A 117.8 . .
C3 C4 C7 116.6(13) . .
C3 C4 C5 115.5(13) . .
C7 C4 C5 124.3(11) . .
C6 C5 C4 119.7(11) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.2 . .
C1 C6 C5 117.8(12) . .
C1 C6 H6A 121.1 . .
C5 C6 H6A 121.1 . .
N1 C7 N1 114.3(12) . 2_665
N1 C7 C4 114.3(12) . .
N1 C7 C4 130.9(12) 2_665 .
C9 C8 C13 120.0 . .
C9 C8 P1 123.7(10) . .
C13 C8 P1 116.3(10) . .
C8 C9 C10 120.0 . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13A 120.0 . .
C8 C13 H13A 120.0 . .
C9A C8A C13A 120.0 . .
C9A C8A P1 122.1(10) . .
C13A C8A P1 117.3(10) . .
C8A C9A C10A 120.0 . .
C8A C9A H9AA 120.0 . .
C10A C9A H9AA 120.0 . .
C9A C10A C11A 120.0 . .
C9A C10A H10B 120.0 . .
C11A C10A H10B 120.0 . .
C12A C11A C10A 120.0 . .
C12A C11A H11B 120.0 . .
C10A C11A H11B 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A H12B 120.0 . .
C13A C12A H12B 120.0 . .
C12A C13A C8A 120.0 . .
C12A C13A H13B 120.0 . .
C8A C13A H13B 120.0 . .
C19 C14 C15 107.8(12) . .
C19 C14 P2 127.3(10) . .
C15 C14 P2 124.6(9) . .
C16 C15 C14 126.2(13) . .
C16 C15 H15A 116.9 . .
C14 C15 H15A 116.9 . .
C15 C16 C17 117.9(13) . .
C15 C16 H16A 121.0 . .
C17 C16 H16A 121.0 . .
C16 C17 C18 117.5(12) . .
C16 C17 C20 118.0(12) . .
C18 C17 C20 120.9(13) . .
C19 C18 C17 114.2(13) . .
C19 C18 H18A 122.9 . .
C17 C18 H18A 122.9 . .
C18 C19 C14 132.8(15) . .
C18 C19 H19A 113.6 . .
C14 C19 H19A 113.6 . .
N2 C20 N2 133.5(13) . 2_665
N2 C20 C17 106.9(13) . .
N2 C20 C17 119.2(13) 2_665 .
C22 C21 C26 120.0 . .
C22 C21 P2 112.0(15) . .
C26 C21 P2 128.0(15) . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26A 120.0 . .
C21 C26 H26A 120.0 . .
C22A C21A C26A 120.0 . .
C22A C21A P2 118.1(12) . .
C26A C21A P2 121.5(12) . .
C23A C22A C21A 120.0 . .
C23A C22A H22B 120.0 . .
C21A C22A H22B 120.0 . .
C22A C23A C24A 120.0 . .
C22A C23A H23B 120.0 . .
C24A C23A H23B 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A H25B 120.0 . .
C26A C25A H25B 120.0 . .
C25A C26A C21A 120.0 . .
C25A C26A H26B 120.0 . .
C21A C26A H26B 120.0 . .
C28 C27 C32 120.0 . .
C28 C27 P2 125.7(7) . .
C32 C27 P2 114.3(7) . .
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32A 120.0 . .
C27 C32 H32A 120.0 . .
C28A C27A C32A 120.0 . .
C28A C27A P2 119.6(10) . .
C32A C27A P2 120.0(10) . .
C27A C28A C29A 120.0 . .
C27A C28A H28B 120.0 . .
C29A C28A H28B 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A H29B 120.0 . .
C28A C29A H29B 120.0 . .
C29A C30A C31A 120.0 . .
C29A C30A H30B 120.0 . .
C31A C30A H30B 120.0 . .
C32A C31A C30A 120.0 . .
C32A C31A H31B 120.0 . .
C30A C31A H31B 120.0 . .
C31A C32A C27A 120.0 . .
C31A C32A H32B 120.0 . .
C27A C32A H32B 120.0 . .
C34 C33 C38 120.0 . .
C34 C33 P1 120.7(9) . .
C38 C33 P1 119.2(9) . .
C33 C34 C35 120.0 . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38A 120.0 . .
C33 C38 H38A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P2 2.187(9) .
Cu1 P1 2.331(8) .
Cu1 I1 2.582(7) .
Cu1A P1 2.220(11) .
Cu1A P2 2.345(11) .
Cu1A I1A 2.643(10) .
P1 C33 1.734(11) .
P1 C8A 1.743(12) .
P1 C8 1.790(11) .
P1 C1 1.898(15) .
P2 C14 1.761(11) .
P2 C21 1.813(13) .
P2 C21A 1.861(11) .
P2 C27A 1.871(12) .
P2 C27 1.995(11) .
N1 C7 1.271(13) .
N1 C7 1.308(14) 3_565
N2 C20 1.347(16) .
N2 C20 1.402(16) 3_565
C1 C6 1.280(17) .
C1 C2 1.424(19) .
C2 C3 1.51(2) .
C2 H2A 0.9500 .
C3 C4 1.29(2) .
C3 H3A 0.9500 .
C4 C7 1.414(17) .
C4 C5 1.469(17) .
C5 C6 1.448(15) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 N1 1.308(14) 2_665
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 H10A 0.9500 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C8A C9A 1.3900 .
C8A C13A 1.3900 .
C9A C10A 1.3900 .
C9A H9AA 0.9500 .
C10A C11A 1.3900 .
C10A H10B 0.9500 .
C11A C12A 1.3900 .
C11A H11B 0.9500 .
C12A C13A 1.3900 .
C12A H12B 0.9500 .
C13A H13B 0.9500 .
C14 C19 1.332(19) .
C14 C15 1.460(16) .
C15 C16 1.318(16) .
C15 H15A 0.9500 .
C16 C17 1.361(18) .
C16 H16A 0.9500 .
C17 C18 1.467(17) .
C17 C20 1.541(19) .
C18 C19 1.273(16) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 N2 1.402(16) 2_665
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 C26 1.3900 .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C22A H22B 0.9500 .
C23A C24A 1.3900 .
C23A H23B 0.9500 .
C24A C25A 1.3900 .
C24A H24B 0.9500 .
C25A C26A 1.3900 .
C25A H25B 0.9500 .
C26A H26B 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C28A C29A 1.3900 .
C28A H28B 0.9500 .
C29A C30A 1.3900 .
C29A H29B 0.9500 .
C30A C31A 1.3900 .
C30A H30B 0.9500 .
C31A C32A 1.3900 .
C31A H31B 0.9500 .
C32A H32B 0.9500 .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.123 297 87 ' '
2 0.000 0.000 0.623 297 87 ' '
3 0.333 0.667 0.290 298 87 ' '
4 0.333 0.667 0.790 298 87 ' '
5 0.667 0.333 0.456 298 87 ' '
6 0.667 0.333 0.956 298 87 ' '
