#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/60/4066014.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_4066014
loop_
_publ_author_name
'Drinkel, Emma'
'Briceño, Alexander'
'Dorta, Reto'
'Dorta, Romano'
_publ_section_title
;
 Hemilabile P-Alkene Ligands in Chiral Rhodium and Copper Complexes:
 Catalytic Asymmetric 1,4 Additions to Enones. 2†,(1)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2503
_journal_paper_doi               10.1021/om100248u
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C68 H44 Cu I N2 O4 P2, 2(H2 O), 2(C6 H6)'
_chemical_formula_sum            'C80 H60 Cu I N2 O6 P2'
_chemical_formula_weight         1397.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.686(3)
_cell_length_b                   24.927(5)
_cell_length_c                   10.4443(19)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      1.66
_cell_volume                     3563.1(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
SHELXLTL-NT (Bruker, 1998)
;
_computing_publication_material
; 
SHELXLTL-NT (Bruker, 1998) and PLATON (Spek, 2003).
;
_computing_structure_refinement  'SHELXLTL-NT (Bruker, 1998)'
_computing_structure_solution    'SHELXLTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       'ω '
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40609
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7526
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+2.0932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                4124
_reflns_number_total             7526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100248u_si_015.cif
_cod_data_source_block           shelxle
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3563.1(11)
_cod_original_sg_symbol_Hall     'P 2 2ab '
_cod_database_code               4066014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
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
I1 I 1.0000 1.0000 1.09968(6) 0.1335(4) Uani 1 2 d S . .
Cu1 Cu 1.0000 1.0000 0.86047(9) 0.0761(3) Uani 1 2 d S . .
N1 N 0.8261(4) 1.0485(2) 0.6832(6) 0.0766(15) Uani 1 1 d . . .
P1 P 0.86843(12) 0.99027(7) 0.73679(14) 0.0671(4) Uani 1 1 d . A .
O1 O 0.8947(3) 0.95212(15) 0.6162(4) 0.0629(10) Uani 1 1 d . . .
O2 O 0.7664(3) 0.96239(16) 0.7844(4) 0.0688(11) Uani 1 1 d . . .
C1 C 0.8259(4) 0.9297(2) 0.5342(6) 0.0599(14) Uani 1 1 d . A .
C2 C 0.8305(5) 0.9460(2) 0.4059(6) 0.0728(18) Uani 1 1 d . . .
H2A H 0.8770 0.9708 0.3794 0.087 Uiso 1 1 calc R A .
C3 C 0.7657(5) 0.9250(3) 0.3210(6) 0.0769(19) Uani 1 1 d . A .
H3A H 0.7696 0.9353 0.2356 0.092 Uiso 1 1 calc R . .
C4 C 0.6929(5) 0.8882(3) 0.3575(6) 0.0697(16) Uani 1 1 d . . .
C5 C 0.6217(6) 0.8677(3) 0.2697(7) 0.088(2) Uani 1 1 d . A .
H5A H 0.6238 0.8781 0.1843 0.106 Uiso 1 1 calc R . .
C6 C 0.5512(6) 0.8334(3) 0.3091(8) 0.095(2) Uani 1 1 d . . .
H6A H 0.5073 0.8194 0.2500 0.113 Uiso 1 1 calc R A .
C7 C 0.5441(5) 0.8188(3) 0.4390(7) 0.086(2) Uani 1 1 d . A .
H7A H 0.4946 0.7960 0.4663 0.103 Uiso 1 1 calc R . .
C8 C 0.6105(5) 0.8384(3) 0.5244(7) 0.0740(17) Uani 1 1 d . . .
H8A H 0.6044 0.8292 0.6103 0.089 Uiso 1 1 calc R A .
C9 C 0.6873(4) 0.8720(2) 0.4871(5) 0.0592(14) Uani 1 1 d . A .
C10 C 0.7601(4) 0.8911(2) 0.5781(5) 0.0594(14) Uani 1 1 d . . .
C11 C 0.7662(4) 0.8715(2) 0.7109(5) 0.0571(14) Uani 1 1 d . A .
C12 C 0.7717(4) 0.9068(3) 0.8095(6) 0.0657(16) Uani 1 1 d . A .
C13 C 0.7803(6) 0.8919(3) 0.9380(6) 0.086(2) Uani 1 1 d . . .
H13A H 0.7835 0.9180 1.0015 0.103 Uiso 1 1 calc R A .
C14 C 0.7839(5) 0.8394(4) 0.9695(7) 0.089(2) Uani 1 1 d . A .
H14A H 0.7899 0.8293 1.0549 0.107 Uiso 1 1 calc R . .
C15 C 0.7786(5) 0.7999(3) 0.8732(6) 0.0743(18) Uani 1 1 d . . .
C16 C 0.7859(6) 0.7456(4) 0.9075(9) 0.104(3) Uani 1 1 d . A .
H16A H 0.7896 0.7358 0.9933 0.125 Uiso 1 1 calc R . .
C17 C 0.7875(6) 0.7064(4) 0.8129(10) 0.107(3) Uani 1 1 d . . .
H17A H 0.7901 0.6703 0.8346 0.128 Uiso 1 1 calc R A .
C18 C 0.7851(5) 0.7222(3) 0.6844(8) 0.090(2) Uani 1 1 d . A .
H18A H 0.7867 0.6960 0.6209 0.107 Uiso 1 1 calc R . .
C19 C 0.7804(4) 0.7749(3) 0.6498(7) 0.0706(16) Uani 1 1 d . . .
H19A H 0.7821 0.7842 0.5636 0.085 Uiso 1 1 calc R A .
C20 C 0.7732(4) 0.8151(2) 0.7420(6) 0.0610(14) Uani 1 1 d . A .
C27 C 0.8402(8) 1.0846(6) 0.4344(13) 0.095(5) Uani 0.592(8) 1 d PD A 1
H27A H 0.8486 1.0753 0.3489 0.114 Uiso 0.592(8) 1 calc PR A 1
C28 C 0.9156(11) 1.1103(7) 0.4830(11) 0.107(6) Uani 0.592(8) 1 d PD A 1
H28A H 0.9677 1.1199 0.4307 0.128 Uiso 0.592(8) 1 calc PR A 1
C21 C 0.7340(5) 1.0530(5) 0.6169(9) 0.084(3) Uani 0.592(8) 1 d PGU A 1
C22 C 0.6422(7) 1.0444(4) 0.6701(8) 0.092(3) Uani 0.592(8) 1 d PGU A 1
H22A H 0.6365 1.0352 0.7561 0.110 Uiso 0.592(8) 1 calc PR A 1
C23 C 0.5590(5) 1.0495(4) 0.5947(10) 0.107(3) Uani 0.592(8) 1 d PGU A 1
H23A H 0.4976 1.0437 0.6303 0.129 Uiso 0.592(8) 1 calc PR A 1
C24 C 0.5675(6) 1.0632(4) 0.4662(10) 0.120(4) Uani 0.592(8) 1 d PGU A 1
H24A H 0.5119 1.0665 0.4158 0.143 Uiso 0.592(8) 1 calc PR A 1
C25 C 0.6593(8) 1.0718(4) 0.4130(8) 0.118(4) Uani 0.592(8) 1 d PGU A 1
H25A H 0.6651 1.0809 0.3270 0.141 Uiso 0.592(8) 1 calc PR A 1
C26 C 0.7425(6) 1.0667(4) 0.4884(9) 0.096(3) Uani 0.592(8) 1 d PGDU A 1
C29 C 0.9172(10) 1.1243(5) 0.6244(10) 0.089(3) Uani 0.592(8) 1 d PGDU A 1
C30 C 0.9682(9) 1.1711(4) 0.6526(11) 0.106(3) Uani 0.592(8) 1 d PGU A 1
H30A H 0.9974 1.1906 0.5872 0.128 Uiso 0.592(8) 1 calc PR A 1
C31 C 0.9756(10) 1.1886(4) 0.7786(13) 0.114(4) Uani 0.592(8) 1 d PGU A 1
H31A H 1.0098 1.2198 0.7975 0.136 Uiso 0.592(8) 1 calc PR A 1
C32 C 0.9320(10) 1.1593(5) 0.8764(10) 0.113(4) Uani 0.592(8) 1 d PGU A 1
H32A H 0.9370 1.1710 0.9607 0.136 Uiso 0.592(8) 1 calc PR A 1
C33 C 0.8810(12) 1.1125(5) 0.8483(11) 0.094(3) Uani 0.592(8) 1 d PGU A 1
H33A H 0.8518 1.0930 0.9137 0.113 Uiso 0.592(8) 1 calc PR A 1
C34 C 0.8736(12) 1.0951(5) 0.7223(12) 0.082(3) Uani 0.592(8) 1 d PGU A 1
C27A C 0.9034(13) 1.0952(13) 0.453(3) 0.105(6) Uani 0.408(8) 1 d PDU A 2
H27B H 0.9408 1.0818 0.3855 0.126 Uiso 0.408(8) 1 calc PR A 2
C28A C 0.9554(19) 1.1264(9) 0.5288(15) 0.100(4) Uani 0.408(8) 1 d PDU A 2
H28B H 1.0096 1.1439 0.4951 0.120 Uiso 0.408(8) 1 calc PR A 2
C21A C 0.7640(11) 1.0592(8) 0.5652(15) 0.094(4) Uani 0.408(8) 1 d PGU A 2
C22A C 0.6662(12) 1.0456(7) 0.5801(13) 0.101(4) Uani 0.408(8) 1 d PGU A 2
H22B H 0.6431 1.0346 0.6596 0.122 Uiso 0.408(8) 1 calc PR A 2
C23A C 0.6029(9) 1.0483(7) 0.4762(17) 0.115(4) Uani 0.408(8) 1 d PGU A 2
H23B H 0.5375 1.0392 0.4861 0.138 Uiso 0.408(8) 1 calc PR A 2
C24A C 0.6375(12) 1.0648(7) 0.3573(15) 0.126(4) Uani 0.408(8) 1 d PGU A 2
H24B H 0.5951 1.0666 0.2878 0.151 Uiso 0.408(8) 1 calc PR A 2
C25A C 0.7353(13) 1.0785(7) 0.3424(14) 0.115(4) Uani 0.408(8) 1 d PGU A 2
H25B H 0.7584 1.0895 0.2629 0.138 Uiso 0.408(8) 1 calc PR A 2
C26A C 0.7985(10) 1.0757(8) 0.4463(18) 0.102(4) Uani 0.408(8) 1 d PGDU A 2
C29A C 0.9305(16) 1.1350(8) 0.6688(14) 0.092(3) Uani 0.408(8) 1 d PGDU A 2
C30A C 0.9720(13) 1.1776(6) 0.7351(17) 0.099(4) Uani 0.408(8) 1 d PGU A 2
H30B H 1.0112 1.2022 0.6923 0.119 Uiso 0.408(8) 1 calc PR A 2
C31A C 0.9548(13) 1.1835(6) 0.8655(17) 0.110(4) Uani 0.408(8) 1 d PGU A 2
H31B H 0.9825 1.2121 0.9099 0.132 Uiso 0.408(8) 1 calc PR A 2
C32A C 0.8961(14) 1.1468(7) 0.9296(14) 0.107(4) Uani 0.408(8) 1 d PGU A 2
H32B H 0.8846 1.1507 1.0169 0.128 Uiso 0.408(8) 1 calc PR A 2
C33A C 0.8546(16) 1.1041(8) 0.8633(18) 0.089(4) Uani 0.408(8) 1 d PGU A 2
H33B H 0.8153 1.0796 0.9062 0.107 Uiso 0.408(8) 1 calc PR A 2
C34A C 0.8718(19) 1.0982(8) 0.7329(18) 0.083(3) Uani 0.408(8) 1 d PGU A 2
C35 C 0.9603(19) 0.7858(5) 0.238(2) 0.121(5) Uani 0.505(16) 1 d PGU B 1
H35A H 0.9894 0.8195 0.2403 0.146 Uiso 0.505(16) 1 calc PR B 1
C36 C 1.0090(9) 0.7429(11) 0.1821(19) 0.119(4) Uani 0.505(16) 1 d PGU B 1
H36A H 1.0706 0.7479 0.1466 0.142 Uiso 0.505(16) 1 calc PR B 1
C37 C 0.9654(18) 0.6925(7) 0.1791(19) 0.129(5) Uani 0.505(16) 1 d PGU B 1
H37A H 0.9980 0.6638 0.1416 0.155 Uiso 0.505(16) 1 calc PR B 1
C38 C 0.8733(19) 0.6851(7) 0.232(2) 0.125(5) Uani 0.505(16) 1 d PGU B 1
H38A H 0.8442 0.6514 0.2301 0.150 Uiso 0.505(16) 1 calc PR B 1
C39 C 0.8247(9) 0.7280(13) 0.2883(19) 0.119(5) Uani 0.505(16) 1 d PGU B 1
H39A H 0.7630 0.7231 0.3238 0.143 Uiso 0.505(16) 1 calc PR B 1
C40 C 0.8682(19) 0.7784(9) 0.2913(18) 0.121(5) Uani 0.505(16) 1 d PGU B 1
H40A H 0.8356 0.8071 0.3288 0.145 Uiso 0.505(16) 1 calc PR B 1
C35A C 0.9868(12) 0.7731(10) 0.221(2) 0.126(5) Uani 0.495(16) 1 d PGU B 2
H35B H 1.0386 0.7964 0.2056 0.151 Uiso 0.495(16) 1 calc PR B 2
C36A C 0.9957(13) 0.7190(12) 0.192(2) 0.129(5) Uani 0.495(16) 1 d PGU B 2
H36B H 1.0535 0.7060 0.1568 0.155 Uiso 0.495(16) 1 calc PR B 2
C37A C 0.918(2) 0.6842(5) 0.215(2) 0.130(5) Uani 0.495(16) 1 d PGU B 2
H37B H 0.9243 0.6480 0.1956 0.156 Uiso 0.495(16) 1 calc PR B 2
C38A C 0.8320(15) 0.7036(9) 0.268(2) 0.117(5) Uani 0.495(16) 1 d PGU B 2
H38B H 0.7801 0.6804 0.2832 0.141 Uiso 0.495(16) 1 calc PR B 2
C39A C 0.8230(11) 0.7578(10) 0.2969(16) 0.110(4) Uani 0.495(16) 1 d PGU B 2
H39B H 0.7652 0.7708 0.3320 0.132 Uiso 0.495(16) 1 calc PR B 2
C40A C 0.9005(18) 0.7926(4) 0.274(2) 0.118(5) Uani 0.495(16) 1 d PGU B 2
H40B H 0.8945 0.8288 0.2933 0.141 Uiso 0.495(16) 1 calc PR B 2
O1W O 0.521(2) 0.9560(12) 0.972(2) 0.299(9) Uiso 0.50 1 d P C 1
H1W1 H 0.5800 0.9454 0.9774 0.359 Uiso 0.50 1 d PR C 1
H2W1 H 0.4909 0.9269 0.9560 0.359 Uiso 0.50 1 d PR C 1
O1WA O 0.584(2) 0.9994(14) 0.034(2) 0.299(9) Uiso 0.50 1 d P D 2
H2WA H 0.6087 1.0300 0.0172 0.359 Uiso 0.50 1 d PR D 2
H1WA H 0.5370 1.0033 0.0858 0.359 Uiso 0.50 1 d PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
P1 Cu1 P1 109.18(9) . 4_775
P1 Cu1 I1 125.41(4) . .
P1 Cu1 I1 125.41(4) 4_775 .
C34 N1 C21 119.0(10) . .
C21 N1 C34A 118.2(13) . .
C34 N1 C21A 110.6(11) . .
C34A N1 C21A 111.9(13) . .
C34 N1 P1 117.8(9) . .
C21 N1 P1 122.3(6) . .
C34A N1 P1 117.7(12) . .
C21A N1 P1 128.5(8) . .
O1 P1 O2 100.2(2) . .
O1 P1 N1 109.2(3) . .
O2 P1 N1 100.1(3) . .
O1 P1 Cu1 109.59(16) . .
O2 P1 Cu1 124.00(17) . .
N1 P1 Cu1 112.48(19) . .
C1 O1 P1 124.4(4) . .
C12 O2 P1 115.4(4) . .
O1 C1 C10 120.8(5) . .
O1 C1 C2 116.2(5) . .
C10 C1 C2 122.9(6) . .
C3 C2 C1 118.8(6) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 122.4(6) . .
C2 C3 H3A 118.8 . .
C4 C3 H3A 118.8 . .
C3 C4 C9 119.0(6) . .
C3 C4 C5 122.8(6) . .
C9 C4 C5 118.2(6) . .
C6 C5 C4 121.1(7) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 120.4(7) . .
C5 C6 H6A 119.8 . .
C7 C6 H6A 119.8 . .
C8 C7 C6 119.4(7) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
C7 C8 C9 122.2(6) . .
C7 C8 H8A 118.9 . .
C9 C8 H8A 118.9 . .
C8 C9 C4 118.5(6) . .
C8 C9 C10 121.9(5) . .
C4 C9 C10 119.6(5) . .
C1 C10 C9 116.9(5) . .
C1 C10 C11 120.1(5) . .
C9 C10 C11 122.9(5) . .
C12 C11 C20 117.1(5) . .
C12 C11 C10 120.2(5) . .
C20 C11 C10 122.6(5) . .
C11 C12 C13 124.2(6) . .
C11 C12 O2 119.5(5) . .
C13 C12 O2 116.3(6) . .
C14 C13 C12 119.6(7) . .
C14 C13 H13A 120.2 . .
C12 C13 H13A 120.2 . .
C13 C14 C15 120.1(6) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 119.2(7) . .
C16 C15 C20 120.3(7) . .
C14 C15 C20 120.4(6) . .
C17 C16 C15 119.8(8) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 119.1(7) . .
C16 C17 H17A 120.5 . .
C18 C17 H17A 120.5 . .
C19 C18 C17 121.7(8) . .
C19 C18 H18A 119.2 . .
C17 C18 H18A 119.2 . .
C18 C19 C20 120.8(7) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
C19 C20 C15 118.2(6) . .
C19 C20 C11 123.2(5) . .
C15 C20 C11 118.5(6) . .
C28 C27 C26 133.7(13) . .
C28 C27 H27A 113.2 . .
C26 C27 H27A 113.2 . .
C27 C28 C29 119.9(13) . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 N1 125.9(6) . .
C26 C21 N1 114.1(6) . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 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 C27 119.0(8) . .
C21 C26 C27 120.3(8) . .
C30 C29 C34 120.0 . .
C30 C29 C28 114.0(9) . .
C34 C29 C28 126.0(9) . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 N1 125.0(8) . .
C29 C34 N1 115.0(8) . .
C28A C27A C26A 136(3) . .
C28A C27A H27B 111.8 . .
C26A C27A H27B 111.8 . .
C27A C28A C29A 123(3) . .
C27A C28A H28B 118.6 . .
C29A C28A H28B 118.6 . .
C22A C21A C26A 120.0 . .
C22A C21A N1 113.8(11) . .
C26A C21A N1 125.8(11) . .
C21A C22A C23A 120.0 . .
C21A C22A H22B 120.0 . .
C23A C22A H22B 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23B 120.0 . .
C22A 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 C27A 127.4(19) . .
C21A C26A C27A 112.2(19) . .
C30A C29A C34A 120.0 . .
C30A C29A C28A 119.7(14) . .
C34A C29A C28A 120.1(14) . .
C31A C30A C29A 120.0 . .
C31A C30A H30B 120.0 . .
C29A C30A H30B 120.0 . .
C32A C31A C30A 120.0 . .
C32A C31A H31B 120.0 . .
C30A C31A H31B 120.0 . .
C31A C32A C33A 120.0 . .
C31A C32A H32B 120.0 . .
C33A C32A H32B 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33B 120.0 . .
C32A C33A H33B 120.0 . .
C33A C34A C29A 120.0 . .
C33A C34A N1 111.1(12) . .
C29A C34A N1 128.8(12) . .
C36 C35 C40 120.0 . .
C36 C35 H35A 120.0 . .
C40 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39A 120.0 . .
C40 C39 H39A 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40A 120.0 . .
C35 C40 H40A 120.0 . .
C36A C35A C40A 120.0 . .
C36A C35A H35B 120.0 . .
C40A C35A H35B 120.0 . .
C35A C36A C37A 120.0 . .
C35A C36A H36B 120.0 . .
C37A C36A H36B 120.0 . .
C36A C37A C38A 120.0 . .
C36A C37A H37B 120.0 . .
C38A C37A H37B 120.0 . .
C39A C38A C37A 120.0 . .
C39A C38A H38B 120.0 . .
C37A C38A H38B 120.0 . .
C38A C39A C40A 120.0 . .
C38A C39A H39B 120.0 . .
C40A C39A H39B 120.0 . .
C39A C40A C35A 120.0 . .
C39A C40A H40B 120.0 . .
C35A C40A H40B 120.0 . .
H1W1 O1W H2W1 102.1 . .
H2WA O1WA H1WA 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.4983(12) .
Cu1 P1 2.2294(18) .
Cu1 P1 2.2294(18) 4_775
N1 C34 1.391(8) .
N1 C21 1.443(8) .
N1 C34A 1.482(11) .
N1 C21A 1.521(13) .
N1 P1 1.661(6) .
P1 O1 1.619(4) .
P1 O2 1.637(4) .
O1 C1 1.391(7) .
O2 C12 1.412(7) .
C1 C10 1.394(8) .
C1 C2 1.402(9) .
C2 C3 1.359(9) .
C2 H2A 0.9300 .
C3 C4 1.406(9) .
C3 H3A 0.9300 .
C4 C9 1.415(8) .
C4 C5 1.433(9) .
C5 C6 1.352(11) .
C5 H5A 0.9300 .
C6 C7 1.408(11) .
C6 H6A 0.9300 .
C7 C8 1.363(9) .
C7 H7A 0.9300 .
C8 C9 1.400(8) .
C8 H8A 0.9300 .
C9 C10 1.457(8) .
C10 C11 1.473(8) .
C11 C12 1.357(8) .
C11 C20 1.448(8) .
C12 C13 1.397(9) .
C13 C14 1.351(10) .
C13 H13A 0.9300 .
C14 C15 1.409(10) .
C14 H14A 0.9300 .
C15 C16 1.406(10) .
C15 C20 1.423(8) .
C16 C17 1.389(12) .
C16 H16A 0.9300 .
C17 C18 1.398(12) .
C17 H17A 0.9300 .
C18 C19 1.365(9) .
C18 H18A 0.9300 .
C19 C20 1.392(8) .
C19 H19A 0.9300 .
C27 C28 1.317(5) .
C27 C26 1.517(5) .
C27 H27A 0.9300 .
C28 C29 1.518(5) .
C28 H28A 0.9300 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 H25A 0.9300 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 C33 1.3900 .
C32 H32A 0.9300 .
C33 C34 1.3900 .
C33 H33A 0.9300 .
C27A C28A 1.320(5) .
C27A C26A 1.518(5) .
C27A H27B 0.9300 .
C28A C29A 1.517(5) .
C28A H28B 0.9300 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C22A H22B 0.9300 .
C23A C24A 1.3900 .
C23A H23B 0.9300 .
C24A C25A 1.3900 .
C24A H24B 0.9300 .
C25A C26A 1.3900 .
C25A H25B 0.9300 .
C29A C30A 1.3900 .
C29A C34A 1.3900 .
C30A C31A 1.3900 .
C30A H30B 0.9300 .
C31A C32A 1.3900 .
C31A H31B 0.9300 .
C32A C33A 1.3900 .
C32A H32B 0.9300 .
C33A C34A 1.3900 .
C33A H33B 0.9300 .
C35 C36 1.3900 .
C35 C40 1.3900 .
C35 H35A 0.9300 .
C36 C37 1.3900 .
C36 H36A 0.9300 .
C37 C38 1.3900 .
C37 H37A 0.9300 .
C38 C39 1.3900 .
C38 H38A 0.9300 .
C39 C40 1.3900 .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C35A C36A 1.3900 .
C35A C40A 1.3900 .
C35A H35B 0.9300 .
C36A C37A 1.3900 .
C36A H36B 0.9300 .
C37A C38A 1.3900 .
C37A H37B 0.9300 .
C38A C39A 1.3900 .
C38A H38B 0.9300 .
C39A C40A 1.3900 .
C39A H39B 0.9300 .
C40A H40B 0.9300 .
O1W H1W1 0.8500 .
O1W H2W1 0.8500 .
O1WA H2WA 0.8500 .
O1WA H1WA 0.8500 .
