# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_MSB448_0m

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H33 Cu2 I2 N5 O2 P2'
_chemical_formula_sum            'C22 H33 Cu2 I2 N5 O2 P2'
_chemical_formula_weight         842.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4251(7)
_cell_length_b                   22.1496(14)
_cell_length_c                   12.9548(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.5610(10)
_cell_angle_gamma                90
_cell_volume                     2965.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.14

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   0.458
_exptl_transmission_factor_max   0.784
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.652
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 15 sec/frame.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            53131
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         29.170
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7857
_reflns_number_gt                6932
_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       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. H-atoms were placed in
 calculated positions (C---H = 0.95 - 0.98 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 - 1.5 times those
 of the attached carbon atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+2.3570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7857
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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 0.09966(2) 0.18472(2) -0.10043(2) 0.01563(4) Uani 1 1 d . . . . .
I2 I -0.23878(2) 0.25276(2) -0.01906(2) 0.01656(4) Uani 1 1 d . . . . .
Cu1 Cu 0.00005(3) 0.28652(2) -0.04121(2) 0.01455(6) Uani 1 1 d . . . . .
Cu2 Cu 0.34782(3) 0.33709(2) 0.37849(2) 0.01518(6) Uani 1 1 d . . . . .
P1 P 0.08351(5) 0.35660(2) 0.07003(4) 0.01242(10) Uani 1 1 d . . . . .
P2 P 0.23393(5) 0.37654(2) 0.23836(4) 0.01332(11) Uani 1 1 d . . . . .
O1 O 0.03352(15) 0.42035(7) 0.01559(12) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.23923(16) 0.44889(7) 0.26235(12) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.24228(17) 0.37022(8) 0.10892(14) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.07447(17) 0.36614(8) 0.19931(14) 0.0147(4) Uani 1 1 d . . . . .
N3 N -0.00383(18) 0.34177(8) -0.17484(14) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.33979(18) 0.41148(8) 0.48131(15) 0.0177(4) Uani 1 1 d . . . . .
C1 C -0.0760(2) 0.42135(10) -0.06652(17) 0.0166(4) Uani 1 1 d . . . . .
H1A H -0.1105 0.4630 -0.0745 0.020 Uiso 1 1 calc R U . . .
H1B H -0.1455 0.3950 -0.0465 0.020 Uiso 1 1 calc R U . . .
C2 C -0.0387(2) 0.40013(10) -0.16918(17) 0.0158(4) Uani 1 1 d . . . . .
C3 C -0.0406(2) 0.43924(11) -0.25325(18) 0.0209(5) Uani 1 1 d . . . . .
H3 H -0.0655 0.4802 -0.2472 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0056(2) 0.41772(12) -0.34600(19) 0.0249(5) Uani 1 1 d . . . . .
H4 H -0.0081 0.4434 -0.4049 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0331(2) 0.35821(11) -0.35146(18) 0.0231(5) Uani 1 1 d . . . . .
H5 H 0.0586 0.3424 -0.4138 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0340(2) 0.32217(11) -0.26412(17) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.0628 0.2816 -0.2675 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3556(2) 0.36473(12) 0.05123(18) 0.0223(5) Uani 1 1 d . . . . .
C8 C 0.4013(3) 0.29884(15) 0.0573(3) 0.0447(8) Uani 1 1 d . . . . .
H8A H 0.3317 0.2727 0.0244 0.067 Uiso 1 1 calc R U . . .
H8B H 0.4238 0.2872 0.1304 0.067 Uiso 1 1 calc R U . . .
H8C H 0.4774 0.2945 0.0208 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3163(3) 0.3830(2) -0.0605(2) 0.0550(11) Uani 1 1 d . . . . .
H9A H 0.2465 0.3565 -0.0920 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3908 0.3793 -0.0990 0.082 Uiso 1 1 calc R U . . .
H9C H 0.2860 0.4249 -0.0632 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4640(3) 0.40417(15) 0.1033(2) 0.0377(7) Uani 1 1 d . . . . .
H10A H 0.5392 0.4008 0.0656 0.057 Uiso 1 1 calc R U . . .
H10B H 0.4879 0.3909 0.1755 0.057 Uiso 1 1 calc R U . . .
H10C H 0.4350 0.4463 0.1027 0.057 Uiso 1 1 calc R U . . .
C11 C -0.0370(2) 0.35645(10) 0.25782(17) 0.0150(4) Uani 1 1 d . . . . .
C12 C -0.0585(2) 0.28906(10) 0.27424(18) 0.0189(5) Uani 1 1 d . . . . .
H12A H -0.0733 0.2687 0.2066 0.028 Uiso 1 1 calc R U . . .
H12B H -0.1341 0.2835 0.3109 0.028 Uiso 1 1 calc R U . . .
H12C H 0.0181 0.2718 0.3158 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1570(2) 0.38452(10) 0.19497(17) 0.0177(4) Uani 1 1 d . . . . .
H13A H -0.1426 0.4278 0.1860 0.027 Uiso 1 1 calc R U . . .
H13B H -0.2320 0.3786 0.2322 0.027 Uiso 1 1 calc R U . . .
H13C H -0.1731 0.3651 0.1265 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0087(2) 0.38826(11) 0.36328(17) 0.0199(5) Uani 1 1 d . . . . .
H14A H 0.0707 0.3717 0.4018 0.030 Uiso 1 1 calc R U . . .
H14B H -0.0811 0.3818 0.4033 0.030 Uiso 1 1 calc R U . . .
H14C H 0.0022 0.4316 0.3522 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3491(2) 0.47361(11) 0.32886(19) 0.0227(5) Uani 1 1 d . . . . .
H15A H 0.3588 0.5168 0.3116 0.027 Uiso 1 1 calc R U . . .
H15B H 0.4286 0.4523 0.3150 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3353(2) 0.46794(10) 0.44220(18) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.3229(2) 0.51832(11) 0.5039(2) 0.0252(5) Uani 1 1 d . . . . .
H17 H 0.3184 0.5576 0.4742 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3170(2) 0.51056(12) 0.6091(2) 0.0282(6) Uani 1 1 d . . . . .
H18 H 0.3077 0.5444 0.6525 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3247(2) 0.45317(12) 0.6501(2) 0.0270(5) Uani 1 1 d . . . . .
H19 H 0.3226 0.4468 0.7224 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3356(2) 0.40472(11) 0.58363(19) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.3402 0.3651 0.6119 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6391(3) 0.35656(16) 0.7571(3) 0.0408(8) Uani 1 1 d . . . . .
C22 C 0.6898(3) 0.30970(15) 0.6964(2) 0.0418(8) Uani 1 1 d . . . . .
H22A H 0.6190 0.2918 0.6488 0.063 Uiso 1 1 calc R U . . .
H22B H 0.7308 0.2784 0.7430 0.063 Uiso 1 1 calc R U . . .
H22C H 0.7540 0.3271 0.6560 0.063 Uiso 1 1 calc R U . . .
N5 N 0.6005(3) 0.39457(15) 0.8048(3) 0.0584(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6384(3) . ?
I1 Cu2 2.6481(4) 4_565 ?
I2 Cu2 2.6177(3) 4_565 ?
I2 Cu1 2.6512(3) . ?
Cu1 N3 2.1160(18) . ?
Cu1 P1 2.2166(6) . ?
Cu2 N4 2.1273(19) . ?
Cu2 P2 2.2139(6) . ?
Cu2 I2 2.6178(3) 4_666 ?
Cu2 I1 2.6481(3) 4_666 ?
P1 O1 1.6327(15) . ?
P1 N1 1.6925(19) . ?
P1 N2 1.7029(19) . ?
P2 O2 1.6320(16) . ?
P2 N2 1.6885(19) . ?
P2 N1 1.6964(19) . ?
O1 C1 1.455(3) . ?
O2 C15 1.447(3) . ?
N1 C7 1.484(3) . ?
N2 C11 1.484(3) . ?
N3 C6 1.342(3) . ?
N3 C2 1.347(3) . ?
N4 C20 1.340(3) . ?
N4 C16 1.348(3) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.390(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.507(4) . ?
C7 C10 1.515(4) . ?
C7 C8 1.534(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(3) . ?
C11 C14 1.531(3) . ?
C11 C13 1.532(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.499(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.388(3) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N5 1.148(5) . ?
C21 C22 1.444(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 76.292(10) . 4_565 ?
Cu2 I2 Cu1 76.590(9) 4_565 . ?
N3 Cu1 P1 95.19(5) . . ?
N3 Cu1 I1 102.84(5) . . ?
P1 Cu1 I1 130.671(19) . . ?
N3 Cu1 I2 109.54(5) . . ?
P1 Cu1 I2 114.902(18) . . ?
I1 Cu1 I2 101.630(10) . . ?
N4 Cu2 P2 98.43(5) . . ?
N4 Cu2 I2 103.11(5) . 4_666 ?
P2 Cu2 I2 122.159(19) . 4_666 ?
N4 Cu2 I1 101.35(5) . 4_666 ?
P2 Cu2 I1 125.028(19) . 4_666 ?
I2 Cu2 I1 102.268(10) 4_666 4_666 ?
O1 P1 N1 102.63(9) . . ?
O1 P1 N2 105.17(9) . . ?
N1 P1 N2 82.16(9) . . ?
O1 P1 Cu1 104.43(6) . . ?
N1 P1 Cu1 127.09(7) . . ?
N2 P1 Cu1 131.18(7) . . ?
O2 P2 N2 101.44(9) . . ?
O2 P2 N1 105.34(9) . . ?
N2 P2 N1 82.48(9) . . ?
O2 P2 Cu2 103.32(6) . . ?
N2 P2 Cu2 126.33(7) . . ?
N1 P2 Cu2 133.33(7) . . ?
C1 O1 P1 120.28(13) . . ?
C15 O2 P2 119.29(14) . . ?
C7 N1 P1 130.37(15) . . ?
C7 N1 P2 130.73(15) . . ?
P1 N1 P2 97.68(10) . . ?
C11 N2 P2 132.28(15) . . ?
C11 N2 P1 129.26(14) . . ?
P2 N2 P1 97.58(10) . . ?
C6 N3 C2 117.97(19) . . ?
C6 N3 Cu1 122.81(15) . . ?
C2 N3 Cu1 119.11(15) . . ?
C20 N4 C16 118.1(2) . . ?
C20 N4 Cu2 122.80(16) . . ?
C16 N4 Cu2 119.05(15) . . ?
O1 C1 C2 111.77(17) . . ?
O1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N3 C2 C3 122.1(2) . . ?
N3 C2 C1 116.71(19) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N3 C6 C5 123.2(2) . . ?
N3 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N1 C7 C9 109.2(2) . . ?
N1 C7 C10 109.0(2) . . ?
C9 C7 C10 111.5(2) . . ?
N1 C7 C8 108.3(2) . . ?
C9 C7 C8 110.3(3) . . ?
C10 C7 C8 108.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.57(18) . . ?
N2 C11 C14 108.52(18) . . ?
C12 C11 C14 109.86(18) . . ?
N2 C11 C13 108.02(17) . . ?
C12 C11 C13 110.24(18) . . ?
C14 C11 C13 109.59(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 112.40(19) . . ?
O2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C17 122.1(2) . . ?
N4 C16 C15 116.3(2) . . ?
C17 C16 C15 121.6(2) . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 118.6(2) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 122.9(2) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N5 C21 C22 178.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.890
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 977645'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_MSB525_0m

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H57 Cu2 I2 N3 O8 P2'
_chemical_formula_sum            'C56 H57 Cu2 I2 N3 O8 P2'
_chemical_formula_weight         1342.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9180(9)
_cell_length_b                   23.2001(18)
_cell_length_c                   24.1557(19)
_cell_angle_alpha                65.1230(10)
_cell_angle_beta                 81.6110(10)
_cell_angle_gamma                86.2930(10)
_cell_volume                     5491.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9638
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.30

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   0.619
_exptl_transmission_factor_max   0.942
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.013
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 25 sec/frame.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            95613
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             26750
_reflns_number_gt                19470
_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       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. H-atoms were placed in
 calculated positions (C---H = 0.95 - 0.98 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 - 1.5 times those
 of the attached carbon atoms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+7.7660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26750
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_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 0.33211(2) 0.89496(2) 0.45874(2) 0.02607(7) Uani 1 1 d . . . . .
I2 I 0.21314(3) 0.73812(2) 0.62548(2) 0.03129(7) Uani 1 1 d . . . . .
Cu1 Cu 0.11478(4) 0.88921(2) 0.43182(2) 0.01856(10) Uani 1 1 d . . . . .
Cu2 Cu 0.24965(5) 0.77978(2) 0.50970(2) 0.02299(11) Uani 1 1 d . . . . .
P1 P 0.10761(9) 0.84186(5) 0.37255(4) 0.01613(19) Uani 1 1 d . . . . .
P2 P 0.23629(9) 0.72925(5) 0.45188(4) 0.0175(2) Uani 1 1 d . . . . .
O1 O 0.1606(2) 0.87978(12) 0.29984(12) 0.0185(5) Uani 1 1 d . . . . .
O2 O 0.1510(3) 0.99809(13) 0.21976(13) 0.0264(6) Uani 1 1 d . . . . .
O3 O -0.0317(2) 0.83079(12) 0.36302(12) 0.0192(6) Uani 1 1 d . . . . .
O4 O -0.2470(3) 0.79962(13) 0.43616(13) 0.0259(6) Uani 1 1 d . . . . .
O5 O 0.3592(2) 0.71186(13) 0.41668(12) 0.0221(6) Uani 1 1 d . . . . .
O6 O 0.5721(3) 0.74755(14) 0.35041(13) 0.0288(7) Uani 1 1 d . . . . .
O7 O 0.1716(3) 0.65996(12) 0.48461(12) 0.0224(6) Uani 1 1 d . . . . .
O8 O 0.2031(3) 0.58374(14) 0.59996(14) 0.0318(7) Uani 1 1 d . . . . .
N1 N 0.1641(3) 0.76804(14) 0.38862(14) 0.0169(6) Uani 1 1 d . . . . .
N2 N -0.0354(3) 0.87980(16) 0.49664(15) 0.0196(7) Uani 1 1 d . . . . .
N3 N 0.0559(3) 0.98216(15) 0.40068(15) 0.0205(7) Uani 1 1 d . . . . .
C1 C 0.2715(4) 0.91347(18) 0.27868(17) 0.0183(8) Uani 1 1 d . . . . .
C2 C 0.2669(4) 0.97570(18) 0.23386(17) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.3760(4) 1.00937(19) 0.20622(18) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.3735 1.0513 0.1749 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4894(4) 0.9820(2) 0.22418(18) 0.0235(9) Uani 1 1 d . . . . .
C5 C 0.4914(4) 0.92187(19) 0.27030(18) 0.0227(8) Uani 1 1 d . . . . .
H5 H 0.5681 0.9039 0.2839 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3833(4) 0.88672(18) 0.29753(18) 0.0203(8) Uani 1 1 d . . . . .
H6 H 0.3864 0.8448 0.3287 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1387(4) 1.0646(2) 0.1822(2) 0.0316(10) Uani 1 1 d . . . . .
H7A H 0.1726 1.0891 0.2011 0.047 Uiso 1 1 calc R U . . .
H7B H 0.0510 1.0753 0.1788 0.047 Uiso 1 1 calc R U . . .
H7C H 0.1842 1.0749 0.1412 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6090(4) 1.0169(2) 0.1902(2) 0.0318(10) Uani 1 1 d . . . . .
H8A H 0.5933 1.0633 0.1734 0.038 Uiso 1 1 calc R U . . .
H8B H 0.6704 1.0068 0.2194 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6614(5) 0.9988(3) 0.1383(3) 0.0437(13) Uani 1 1 d . . . . .
H9 H 0.6644 0.9548 0.1476 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7027(6) 1.0369(3) 0.0825(3) 0.0625(18) Uani 1 1 d . . . . .
H10A H 0.7018 1.0815 0.0708 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7338 1.0204 0.0533 0.075 Uiso 1 1 calc R U . . .
C11 C -0.1196(3) 0.87897(18) 0.35816(18) 0.0193(8) Uani 1 1 d . . . . .
C12 C -0.2319(4) 0.86195(18) 0.39631(18) 0.0208(8) Uani 1 1 d . . . . .
C13 C -0.3214(4) 0.90898(19) 0.3909(2) 0.0247(9) Uani 1 1 d . . . . .
H13 H -0.3986 0.8981 0.4166 0.030 Uiso 1 1 calc R U . . .
C14 C -0.2997(4) 0.9717(2) 0.3486(2) 0.0246(9) Uani 1 1 d . . . . .
C15 C -0.1871(4) 0.98741(19) 0.31157(19) 0.0238(9) Uani 1 1 d . . . . .
H15 H -0.1709 1.0302 0.2832 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0974(4) 0.94107(18) 0.31551(18) 0.0218(8) Uani 1 1 d . . . . .
H16 H -0.0211 0.9519 0.2890 0.026 Uiso 1 1 calc R U . . .
C17 C -0.3666(4) 0.7822(2) 0.4724(2) 0.0274(9) Uani 1 1 d . . . . .
H17A H -0.3796 0.8026 0.5010 0.041 Uiso 1 1 calc R U . . .
H17B H -0.3705 0.7360 0.4956 0.041 Uiso 1 1 calc R U . . .
H17C H -0.4310 0.7962 0.4451 0.041 Uiso 1 1 calc R U . . .
C18 C -0.3998(4) 1.0215(2) 0.3432(2) 0.0280(9) Uani 1 1 d . . . . .
H18A H -0.4771 1.0065 0.3368 0.034 Uiso 1 1 calc R U . . .
H18B H -0.3746 1.0611 0.3065 0.034 Uiso 1 1 calc R U . . .
C19 C -0.4259(5) 1.0365(3) 0.3995(3) 0.0417(13) Uani 1 1 d . . . . .
H19 H -0.4523 1.0019 0.4375 0.050 Uiso 1 1 calc R U . . .
C20 C -0.4165(5) 1.0892(3) 0.4015(3) 0.0497(14) Uani 1 1 d . . . . .
H20A H -0.3904 1.1255 0.3649 0.060 Uiso 1 1 calc R U . . .
H20B H -0.4354 1.0927 0.4396 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1568(4) 0.73978(17) 0.34520(17) 0.0195(8) Uani 1 1 d . . . . .
C22 C 0.2570(4) 0.74261(19) 0.30196(18) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.3322 0.7616 0.3011 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2469(5) 0.7175(2) 0.2599(2) 0.0313(10) Uani 1 1 d . . . . .
H23 H 0.3159 0.7191 0.2303 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1384(5) 0.6904(2) 0.2604(2) 0.0340(11) Uani 1 1 d . . . . .
H24 H 0.1321 0.6736 0.2312 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0389(5) 0.6876(2) 0.3035(2) 0.0366(11) Uani 1 1 d . . . . .
H25 H -0.0361 0.6687 0.3040 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0470(4) 0.7124(2) 0.3464(2) 0.0279(9) Uani 1 1 d . . . . .
H26 H -0.0220 0.7105 0.3761 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4603(4) 0.67388(18) 0.44038(18) 0.0198(8) Uani 1 1 d . . . . .
C28 C 0.5738(4) 0.69290(19) 0.40266(19) 0.0220(8) Uani 1 1 d . . . . .
C29 C 0.6776(4) 0.6554(2) 0.4207(2) 0.0280(9) Uani 1 1 d . . . . .
H29 H 0.7551 0.6678 0.3955 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6704(4) 0.6001(2) 0.4749(2) 0.0308(10) Uani 1 1 d . . . . .
C31 C 0.5566(4) 0.5829(2) 0.5113(2) 0.0384(12) Uani 1 1 d . . . . .
H31 H 0.5504 0.5454 0.5486 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4511(4) 0.6200(2) 0.4939(2) 0.0300(10) Uani 1 1 d . . . . .
H32 H 0.3736 0.6078 0.5191 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6867(4) 0.7682(2) 0.3107(2) 0.0323(10) Uani 1 1 d . . . . .
H33A H 0.7464 0.7768 0.3329 0.048 Uiso 1 1 calc R U . . .
H33B H 0.6726 0.8070 0.2744 0.048 Uiso 1 1 calc R U . . .
H33C H 0.7195 0.7349 0.2977 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7846(4) 0.5588(2) 0.4931(2) 0.0406(12) Uani 1 1 d . . . . .
H34A H 0.8485 0.5841 0.4979 0.049 Uiso 1 1 calc R U . . .
H34B H 0.7625 0.5227 0.5334 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8378(5) 0.5334(2) 0.4470(2) 0.0403(12) Uani 1 1 d . . . . .
H35 H 0.7847 0.5099 0.4365 0.048 Uiso 1 1 calc R U . . .
C36 C 0.9527(5) 0.5415(3) 0.4202(3) 0.0518(15) Uani 1 1 d . . . . .
H36A H 1.0085 0.5648 0.4296 0.062 Uiso 1 1 calc R U . . .
H36B H 0.9802 0.5240 0.3913 0.062 Uiso 1 1 calc R U . . .
C37 C 0.0709(4) 0.65086(19) 0.53091(18) 0.0229(8) Uani 1 1 d . . . . .
C38 C 0.0870(4) 0.60871(19) 0.59158(19) 0.0266(9) Uani 1 1 d . . . . .
C39 C -0.0121(4) 0.5959(2) 0.63722(19) 0.0300(10) Uani 1 1 d . . . . .
H39 H -0.0025 0.5667 0.6781 0.036 Uiso 1 1 calc R U . . .
C40 C -0.1273(4) 0.6254(2) 0.6241(2) 0.0316(10) Uani 1 1 d . . . . .
C41 C -0.1400(4) 0.6683(2) 0.5643(2) 0.0318(10) Uani 1 1 d . . . . .
H41 H -0.2167 0.6895 0.5551 0.038 Uiso 1 1 calc R U . . .
C42 C -0.0406(4) 0.6804(2) 0.5179(2) 0.0288(9) Uani 1 1 d . . . . .
H42 H -0.0502 0.7092 0.4769 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2265(5) 0.5498(3) 0.6625(2) 0.0425(13) Uani 1 1 d . . . . .
H43A H 0.2036 0.5765 0.6849 0.064 Uiso 1 1 calc R U . . .
H43B H 0.3146 0.5389 0.6633 0.064 Uiso 1 1 calc R U . . .
H43C H 0.1772 0.5108 0.6820 0.064 Uiso 1 1 calc R U . . .
C44 C -0.2352(4) 0.6107(3) 0.6754(2) 0.0427(13) Uani 1 1 d . . . . .
H44A H -0.2282 0.5662 0.7058 0.051 Uiso 1 1 calc R U . . .
H44B H -0.2303 0.6386 0.6968 0.051 Uiso 1 1 calc R U . . .
C45 C -0.3570(5) 0.6200(3) 0.6527(3) 0.0496(14) Uani 1 1 d . . . . .
H45 H -0.3737 0.5950 0.6320 0.060 Uiso 1 1 calc R U . . .
C46 C -0.4432(6) 0.6592(3) 0.6586(3) 0.070(2) Uani 1 1 d . . . . .
H46A H -0.4305 0.6851 0.6790 0.084 Uiso 1 1 calc R U . . .
H46B H -0.5188 0.6619 0.6425 0.084 Uiso 1 1 calc R U . . .
C47 C -0.0810(4) 0.8252(2) 0.54174(19) 0.0257(9) Uani 1 1 d . . . . .
H47 H -0.0348 0.7872 0.5488 0.031 Uiso 1 1 calc R U . . .
C48 C -0.1925(4) 0.8220(2) 0.5783(2) 0.0282(9) Uani 1 1 d . . . . .
H48 H -0.2234 0.7825 0.6093 0.034 Uiso 1 1 calc R U . . .
C49 C -0.2583(4) 0.8779(2) 0.5685(2) 0.0310(10) Uani 1 1 d . . . . .
H49 H -0.3346 0.8774 0.5933 0.037 Uiso 1 1 calc R U . . .
C50 C -0.2115(4) 0.9346(2) 0.52210(19) 0.0265(9) Uani 1 1 d . . . . .
H50 H -0.2553 0.9734 0.5148 0.032 Uiso 1 1 calc R U . . .
C51 C -0.1001(3) 0.93393(18) 0.48664(18) 0.0191(8) Uani 1 1 d . . . . .
C52 C -0.0457(4) 0.99179(18) 0.43473(17) 0.0189(8) Uani 1 1 d . . . . .
C53 C -0.0959(4) 1.05211(19) 0.42104(19) 0.0227(8) Uani 1 1 d . . . . .
H53 H -0.1661 1.0583 0.4463 0.027 Uiso 1 1 calc R U . . .
C54 C -0.0419(4) 1.1030(2) 0.3701(2) 0.0270(9) Uani 1 1 d . . . . .
H54 H -0.0746 1.1447 0.3601 0.032 Uiso 1 1 calc R U . . .
C55 C 0.0599(4) 1.0931(2) 0.3336(2) 0.0267(9) Uani 1 1 d . . . . .
H55 H 0.0964 1.1272 0.2976 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1069(4) 1.03225(19) 0.35097(19) 0.0251(9) Uani 1 1 d . . . . .
H56 H 0.1783 1.0254 0.3269 0.030 Uiso 1 1 calc R U . . .
I3 I 1.09232(3) 0.56429(2) 0.19295(2) 0.03307(8) Uani 1 1 d . . . . .
I4 I 1.25530(2) 0.63914(2) 0.01191(2) 0.02304(6) Uani 1 1 d . . . . .
Cu3 Cu 1.08250(5) 0.65609(2) 0.08934(2) 0.02131(11) Uani 1 1 d . . . . .
Cu4 Cu 1.04498(4) 0.66824(2) -0.03294(2) 0.01790(10) Uani 1 1 d . . . . .
P3 P 0.95475(9) 0.73741(5) 0.07086(5) 0.0179(2) Uani 1 1 d . . . . .
P4 P 0.99082(9) 0.76634(4) -0.05999(4) 0.01550(19) Uani 1 1 d . . . . .
O9 O 0.9704(2) 0.78510(13) 0.10217(12) 0.0219(6) Uani 1 1 d . . . . .
O10 O 0.9506(3) 0.84977(14) 0.16704(14) 0.0272(7) Uani 1 1 d . . . . .
O11 O 0.8094(2) 0.72329(13) 0.09357(12) 0.0215(6) Uani 1 1 d . . . . .
O12 O 0.5832(3) 0.69028(14) 0.10136(13) 0.0279(7) Uani 1 1 d . . . . .
O13 O 1.0825(2) 0.82540(12) -0.10286(12) 0.0185(5) Uani 1 1 d . . . . .
O14 O 1.3103(2) 0.80887(13) -0.07293(13) 0.0236(6) Uani 1 1 d . . . . .
O15 O 0.8771(2) 0.78840(12) -0.10176(12) 0.0200(6) Uani 1 1 d . . . . .
O16 O 0.8908(3) 0.75842(13) -0.19779(12) 0.0225(6) Uani 1 1 d . . . . .
N4 N 0.9420(3) 0.78907(15) -0.00238(14) 0.0186(7) Uani 1 1 d . . . . .
N5 N 0.9145(3) 0.59705(15) 0.00952(15) 0.0198(7) Uani 1 1 d . . . . .
N6 N 1.0661(3) 0.62888(14) -0.09550(15) 0.0192(7) Uani 1 1 d . . . . .
C57 C 1.0812(4) 0.80764(18) 0.10771(17) 0.0201(8) Uani 1 1 d . . . . .
C58 C 1.0685(4) 0.84234(18) 0.14379(17) 0.0205(8) Uani 1 1 d . . . . .
C59 C 1.1740(4) 0.86566(19) 0.15276(19) 0.0256(9) Uani 1 1 d . . . . .
H59 H 1.1661 0.8892 0.1771 0.031 Uiso 1 1 calc R U . . .
C60 C 1.2913(4) 0.85548(19) 0.12709(19) 0.0251(9) Uani 1 1 d . . . . .
C61 C 1.3011(4) 0.8216(2) 0.0909(2) 0.0279(9) Uani 1 1 d . . . . .
H61 H 1.3805 0.8145 0.0728 0.033 Uiso 1 1 calc R U . . .
C62 C 1.1965(4) 0.7980(2) 0.0807(2) 0.0272(9) Uani 1 1 d . . . . .
H62 H 1.2045 0.7754 0.0555 0.033 Uiso 1 1 calc R U . . .
C63 C 0.9347(4) 0.8822(2) 0.2066(2) 0.0323(10) Uani 1 1 d . . . . .
H63A H 0.9782 0.8588 0.2424 0.048 Uiso 1 1 calc R U . . .
H63B H 0.8463 0.8847 0.2203 0.048 Uiso 1 1 calc R U . . .
H63C H 0.9687 0.9251 0.1841 0.048 Uiso 1 1 calc R U . . .
C64 C 1.4066(4) 0.8812(2) 0.1379(2) 0.0345(11) Uani 1 1 d . . . . .
H64A H 1.4421 0.9152 0.0984 0.041 Uiso 1 1 calc R U . . .
H64B H 1.3811 0.9008 0.1671 0.041 Uiso 1 1 calc R U . . .
C65 C 1.5055(5) 0.8336(2) 0.1622(3) 0.0420(12) Uani 1 1 d . . . . .
H65 H 1.4802 0.7969 0.1986 0.050 Uiso 1 1 calc R U . . .
C66 C 1.6197(5) 0.8355(3) 0.1407(3) 0.0445(13) Uani 1 1 d . . . . .
H66A H 1.6511 0.8709 0.1045 0.053 Uiso 1 1 calc R U . . .
H66B H 1.6734 0.8016 0.1610 0.053 Uiso 1 1 calc R U . . .
C67 C 0.7515(4) 0.68617(18) 0.15276(17) 0.0194(8) Uani 1 1 d . . . . .
C68 C 0.6291(4) 0.66999(19) 0.15652(18) 0.0220(8) Uani 1 1 d . . . . .
C69 C 0.5621(4) 0.6363(2) 0.21348(19) 0.0256(9) Uani 1 1 d . . . . .
H69 H 0.4783 0.6258 0.2160 0.031 Uiso 1 1 calc R U . . .
C70 C 0.6165(4) 0.6177(2) 0.26755(19) 0.0262(9) Uani 1 1 d . . . . .
C71 C 0.7387(4) 0.6325(2) 0.26261(19) 0.0292(10) Uani 1 1 d . . . . .
H71 H 0.7775 0.6185 0.2988 0.035 Uiso 1 1 calc R U . . .
C72 C 0.8070(4) 0.66750(19) 0.20581(19) 0.0239(9) Uani 1 1 d . . . . .
H72 H 0.8905 0.6785 0.2035 0.029 Uiso 1 1 calc R U . . .
C73 C 0.4606(4) 0.6703(2) 0.1044(2) 0.0339(10) Uani 1 1 d . . . . .
H73A H 0.4579 0.6238 0.1220 0.051 Uiso 1 1 calc R U . . .
H73B H 0.4365 0.6877 0.0629 0.051 Uiso 1 1 calc R U . . .
H73C H 0.4032 0.6858 0.1304 0.051 Uiso 1 1 calc R U . . .
C74 C 0.5373(5) 0.5843(3) 0.3292(2) 0.0414(12) Uani 1 1 d . . . . .
H74A H 0.5913 0.5563 0.3594 0.050 Uiso 1 1 calc R U . . .
H74B H 0.5012 0.6166 0.3435 0.050 Uiso 1 1 calc R U . . .
C75 C 0.4360(5) 0.5458(3) 0.3281(3) 0.0518(15) Uani 1 1 d . . . . .
H75 H 0.4582 0.5123 0.3157 0.062 Uiso 1 1 calc R U . . .
C76 C 0.3175(5) 0.5540(3) 0.3430(3) 0.0601(18) Uani 1 1 d . . . . .
H76A H 0.2914 0.5869 0.3557 0.072 Uiso 1 1 calc R U . . .
H76B H 0.2580 0.5270 0.3411 0.072 Uiso 1 1 calc R U . . .
C77 C 1.1784(4) 0.81438(17) -0.14321(18) 0.0201(8) Uani 1 1 d . . . . .
C78 C 1.2965(4) 0.80363(18) -0.12558(18) 0.0209(8) Uani 1 1 d . . . . .
C79 C 1.3894(4) 0.78787(19) -0.16195(19) 0.0229(8) Uani 1 1 d . . . . .
H79 H 1.4695 0.7781 -0.1495 0.027 Uiso 1 1 calc R U . . .
C80 C 1.3682(4) 0.7859(2) -0.2170(2) 0.0277(9) Uani 1 1 d . . . . .
C81 C 1.2517(4) 0.8010(2) -0.23503(19) 0.0267(9) Uani 1 1 d . . . . .
H81 H 1.2370 0.8019 -0.2732 0.032 Uiso 1 1 calc R U . . .
C82 C 1.1553(4) 0.81505(19) -0.19790(18) 0.0222(8) Uani 1 1 d . . . . .
H82 H 1.0750 0.8249 -0.2102 0.027 Uiso 1 1 calc R U . . .
C83 C 1.4337(4) 0.8014(2) -0.0574(2) 0.0336(10) Uani 1 1 d . . . . .
H83A H 1.4627 0.7580 -0.0491 0.050 Uiso 1 1 calc R U . . .
H83B H 1.4345 0.8093 -0.0207 0.050 Uiso 1 1 calc R U . . .
H83C H 1.4885 0.8317 -0.0918 0.050 Uiso 1 1 calc R U . . .
C84 C 1.4701(5) 0.7653(3) -0.2540(2) 0.0390(12) Uani 1 1 d . . . . .
H84A H 1.4930 0.7210 -0.2283 0.047 Uiso 1 1 calc R U . . .
H84B H 1.4369 0.7653 -0.2900 0.047 Uiso 1 1 calc R U . . .
C85 C 1.5831(5) 0.8039(3) -0.2763(2) 0.0436(13) Uani 1 1 d . . . . .
H85 H 1.6474 0.7901 -0.2990 0.052 Uiso 1 1 calc R U . . .
C86 C 1.6072(5) 0.8552(3) -0.2692(2) 0.0480(14) Uani 1 1 d . . . . .
H86A H 1.5468 0.8715 -0.2470 0.058 Uiso 1 1 calc R U . . .
H86B H 1.6849 0.8757 -0.2863 0.058 Uiso 1 1 calc R U . . .
C87 C 0.7970(4) 0.74186(18) -0.09832(18) 0.0197(8) Uani 1 1 d . . . . .
C88 C 0.8034(3) 0.72709(18) -0.14904(18) 0.0194(8) Uani 1 1 d . . . . .
C89 C 0.7219(4) 0.68233(19) -0.14730(18) 0.0218(8) Uani 1 1 d . . . . .
H89 H 0.7237 0.6731 -0.1822 0.026 Uiso 1 1 calc R U . . .
C90 C 0.6375(4) 0.65089(19) -0.09477(19) 0.0220(8) Uani 1 1 d . . . . .
C91 C 0.6348(4) 0.66544(19) -0.04442(18) 0.0220(8) Uani 1 1 d . . . . .
H91 H 0.5784 0.6441 -0.0084 0.026 Uiso 1 1 calc R U . . .
C92 C 0.7139(4) 0.71106(18) -0.04644(18) 0.0200(8) Uani 1 1 d . . . . .
H92 H 0.7107 0.7211 -0.0120 0.024 Uiso 1 1 calc R U . . .
C93 C 0.9146(4) 0.7352(2) -0.24466(19) 0.0267(9) Uani 1 1 d . . . . .
H93A H 0.9242 0.6889 -0.2255 0.040 Uiso 1 1 calc R U . . .
H93B H 0.9907 0.7545 -0.2717 0.040 Uiso 1 1 calc R U . . .
H93C H 0.8451 0.7465 -0.2689 0.040 Uiso 1 1 calc R U . . .
C94 C 0.5472(4) 0.6031(2) -0.0934(2) 0.0298(10) Uani 1 1 d . . . . .
H94A H 0.5214 0.5739 -0.0500 0.036 Uiso 1 1 calc R U . . .
H94B H 0.4724 0.6263 -0.1105 0.036 Uiso 1 1 calc R U . . .
C95 C 0.5951(5) 0.5645(2) -0.1280(2) 0.0414(12) Uani 1 1 d . . . . .
H95 H 0.6678 0.5403 -0.1159 0.050 Uiso 1 1 calc R U . . .
C96 C 0.5497(6) 0.5599(3) -0.1723(3) 0.0555(16) Uani 1 1 d . . . . .
H96A H 0.4770 0.5830 -0.1864 0.067 Uiso 1 1 calc R U . . .
H96B H 0.5889 0.5334 -0.1909 0.067 Uiso 1 1 calc R U . . .
C97 C 0.8845(4) 0.85109(18) -0.01556(17) 0.0238(9) Uani 1 1 d . . . . .
C98 C 0.7569(4) 0.8569(2) -0.0123(2) 0.0333(11) Uani 1 1 d . . . . .
H98 H 0.7069 0.8206 -0.0003 0.040 Uiso 1 1 calc R U . . .
C99 C 0.7025(5) 0.9167(2) -0.0268(2) 0.0431(13) Uani 1 1 d . . . . .
H99 H 0.6151 0.9214 -0.0254 0.052 Uiso 1 1 calc R U . . .
C100 C 0.7758(6) 0.9687(2) -0.0430(2) 0.0471(14) Uani 1 1 d . . . . .
H100 H 0.7384 1.0093 -0.0525 0.056 Uiso 1 1 calc R U . . .
C101 C 0.9032(6) 0.9630(2) -0.0459(2) 0.0458(14) Uani 1 1 d . . . . .
H101 H 0.9524 0.9995 -0.0573 0.055 Uiso 1 1 calc R U . . .
C102 C 0.9597(5) 0.9034(2) -0.0320(2) 0.0342(11) Uani 1 1 d . . . . .
H102 H 1.0471 0.8989 -0.0338 0.041 Uiso 1 1 calc R U . . .
C103 C 0.8394(4) 0.58406(18) 0.06191(19) 0.0232(8) Uani 1 1 d . . . . .
H103 H 0.8504 0.6067 0.0857 0.028 Uiso 1 1 calc R U . . .
C104 C 0.7461(4) 0.5391(2) 0.0835(2) 0.0294(10) Uani 1 1 d . . . . .
H104 H 0.6935 0.5316 0.1208 0.035 Uiso 1 1 calc R U . . .
C105 C 0.7315(4) 0.5056(2) 0.0493(2) 0.0310(10) Uani 1 1 d . . . . .
H105 H 0.6687 0.4743 0.0628 0.037 Uiso 1 1 calc R U . . .
C106 C 0.8095(4) 0.51831(19) -0.0047(2) 0.0254(9) Uani 1 1 d . . . . .
H106 H 0.8018 0.4952 -0.0285 0.031 Uiso 1 1 calc R U . . .
C107 C 0.8994(4) 0.56505(17) -0.02447(19) 0.0200(8) Uani 1 1 d . . . . .
C108 C 0.9848(4) 0.58175(18) -0.08272(19) 0.0210(8) Uani 1 1 d . . . . .
C109 C 0.9841(4) 0.55232(19) -0.1222(2) 0.0261(9) Uani 1 1 d . . . . .
H109 H 0.9261 0.5197 -0.1130 0.031 Uiso 1 1 calc R U . . .
C110 C 1.0686(4) 0.5710(2) -0.1752(2) 0.0335(11) Uani 1 1 d . . . . .
H110 H 1.0689 0.5514 -0.2028 0.040 Uiso 1 1 calc R U . . .
C111 C 1.1526(4) 0.6182(2) -0.18751(19) 0.0297(10) Uani 1 1 d . . . . .
H111 H 1.2118 0.6316 -0.2234 0.036 Uiso 1 1 calc R U . . .
C112 C 1.1483(4) 0.64573(19) -0.14623(19) 0.0249(9) Uani 1 1 d . . . . .
H112 H 1.2065 0.6780 -0.1544 0.030 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 2.5760(6) . ?
I1 Cu2 2.5860(6) . ?
I2 Cu2 2.5230(6) . ?
Cu1 N2 2.048(3) . ?
Cu1 N3 2.056(3) . ?
Cu1 P1 2.1516(10) . ?
Cu1 Cu2 2.9085(7) . ?
Cu2 P2 2.1921(11) . ?
P1 O3 1.623(3) . ?
P1 O1 1.632(3) . ?
P1 N1 1.685(3) . ?
P2 O5 1.603(3) . ?
P2 O7 1.619(3) . ?
P2 N1 1.694(3) . ?
O1 C1 1.393(4) . ?
O2 C2 1.371(5) . ?
O2 C7 1.432(5) . ?
O3 C11 1.403(4) . ?
O4 C12 1.363(5) . ?
O4 C17 1.439(5) . ?
O5 C27 1.399(4) . ?
O6 C28 1.363(5) . ?
O6 C33 1.434(5) . ?
O7 C37 1.406(5) . ?
O8 C38 1.366(5) . ?
O8 C43 1.432(5) . ?
N1 C21 1.465(5) . ?
N2 C47 1.343(5) . ?
N2 C51 1.347(5) . ?
N3 C52 1.347(5) . ?
N3 C56 1.348(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 C8 1.516(6) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.510(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.292(8) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 C16 1.385(6) . ?
C11 C12 1.391(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.393(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 C18 1.517(5) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.524(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.255(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 C22 1.382(6) . ?
C21 C26 1.383(6) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.366(6) . ?
C27 C28 1.402(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(6) . ?
C30 C34 1.523(6) . ?
C31 C32 1.397(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.497(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.311(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9500 . ?
C36 H36B 0.9500 . ?
C37 C42 1.368(6) . ?
C37 C38 1.408(6) . ?
C38 C39 1.376(6) . ?
C39 C40 1.405(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(6) . ?
C40 C44 1.520(6) . ?
C41 C42 1.391(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.480(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.301(8) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9500 . ?
C46 H46B 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.482(5) . ?
C52 C53 1.390(5) . ?
C53 C54 1.383(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
I3 Cu3 2.5250(6) . ?
I4 Cu3 2.5895(6) . ?
I4 Cu4 2.6101(6) . ?
Cu3 P3 2.1992(11) . ?
Cu3 Cu4 2.9342(7) . ?
Cu4 N6 2.050(3) . ?
Cu4 N5 2.065(3) . ?
Cu4 P4 2.1549(10) . ?
P3 O11 1.609(3) . ?
P3 O9 1.610(3) . ?
P3 N4 1.689(3) . ?
P4 O13 1.622(3) . ?
P4 O15 1.634(3) . ?
P4 N4 1.692(3) . ?
O9 C57 1.394(5) . ?
O10 C58 1.358(5) . ?
O10 C63 1.430(5) . ?
O11 C67 1.398(4) . ?
O12 C68 1.373(5) . ?
O12 C73 1.426(5) . ?
O13 C77 1.410(4) . ?
O14 C78 1.358(5) . ?
O14 C83 1.431(5) . ?
O15 C87 1.401(4) . ?
O16 C88 1.367(4) . ?
O16 C93 1.431(5) . ?
N4 C97 1.457(5) . ?
N5 C103 1.331(5) . ?
N5 C107 1.349(5) . ?
N6 C112 1.335(5) . ?
N6 C108 1.357(5) . ?
C57 C62 1.381(6) . ?
C57 C58 1.403(5) . ?
C58 C59 1.386(6) . ?
C59 C60 1.390(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(6) . ?
C60 C64 1.528(6) . ?
C61 C62 1.393(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.489(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.274(7) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9500 . ?
C66 H66B 0.9500 . ?
C67 C72 1.386(5) . ?
C67 C68 1.392(6) . ?
C68 C69 1.383(5) . ?
C69 C70 1.401(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.376(6) . ?
C70 C74 1.517(6) . ?
C71 C72 1.393(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.475(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.315(7) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C77 C82 1.374(5) . ?
C77 C78 1.391(5) . ?
C78 C79 1.377(5) . ?
C79 C80 1.403(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(6) . ?
C80 C84 1.504(6) . ?
C81 C82 1.394(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.468(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.319(8) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9500 . ?
C86 H86B 0.9500 . ?
C87 C92 1.379(5) . ?
C87 C88 1.396(5) . ?
C88 C89 1.394(5) . ?
C89 C90 1.399(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.388(5) . ?
C90 C94 1.518(6) . ?
C91 C92 1.390(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.488(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.288(7) . ?
C95 H95 0.9500 . ?
C96 H96A 0.9500 . ?
C96 H96B 0.9500 . ?
C97 C98 1.385(6) . ?
C97 C102 1.391(6) . ?
C98 C99 1.394(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.373(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.383(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.401(7) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.386(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.381(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.379(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.390(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.485(6) . ?
C108 C109 1.389(5) . ?
C109 C110 1.385(6) . ?
C109 H109 0.9500 . ?
C110 C111 1.381(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.386(6) . ?
C111 H111 0.9500 . ?
C112 H112 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 68.590(17) . . ?
N2 Cu1 N3 80.32(13) . . ?
N2 Cu1 P1 117.33(10) . . ?
N3 Cu1 P1 117.10(9) . . ?
N2 Cu1 I1 118.69(9) . . ?
N3 Cu1 I1 102.83(9) . . ?
P1 Cu1 I1 114.71(3) . . ?
N2 Cu1 Cu2 96.01(9) . . ?
N3 Cu1 Cu2 153.56(9) . . ?
P1 Cu1 Cu2 87.99(3) . . ?
I1 Cu1 Cu2 55.867(16) . . ?
P2 Cu2 I2 128.80(4) . . ?
P2 Cu2 I1 119.12(3) . . ?
I2 Cu2 I1 111.83(2) . . ?
P2 Cu2 Cu1 92.43(3) . . ?
I2 Cu2 Cu1 121.57(2) . . ?
I1 Cu2 Cu1 55.543(15) . . ?
O3 P1 O1 97.01(14) . . ?
O3 P1 N1 98.68(15) . . ?
O1 P1 N1 102.11(14) . . ?
O3 P1 Cu1 114.02(10) . . ?
O1 P1 Cu1 117.81(10) . . ?
N1 P1 Cu1 122.75(12) . . ?
O5 P2 O7 99.05(15) . . ?
O5 P2 N1 96.06(15) . . ?
O7 P2 N1 103.88(15) . . ?
O5 P2 Cu2 120.20(12) . . ?
O7 P2 Cu2 117.41(11) . . ?
N1 P2 Cu2 116.61(11) . . ?
C1 O1 P1 123.8(2) . . ?
C2 O2 C7 117.4(3) . . ?
C11 O3 P1 118.0(2) . . ?
C12 O4 C17 116.3(3) . . ?
C27 O5 P2 129.9(2) . . ?
C28 O6 C33 117.5(3) . . ?
C37 O7 P2 117.6(2) . . ?
C38 O8 C43 116.2(3) . . ?
C21 N1 P1 119.1(2) . . ?
C21 N1 P2 120.7(2) . . ?
P1 N1 P2 120.12(18) . . ?
C47 N2 C51 118.9(3) . . ?
C47 N2 Cu1 126.4(3) . . ?
C51 N2 Cu1 114.1(3) . . ?
C52 N3 C56 118.7(3) . . ?
C52 N3 Cu1 114.2(3) . . ?
C56 N3 Cu1 127.2(3) . . ?
C6 C1 O1 122.9(3) . . ?
C6 C1 C2 120.2(4) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C2 C3 125.0(4) . . ?
O2 C2 C1 115.4(3) . . ?
C3 C2 C1 119.6(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C8 120.7(4) . . ?
C3 C4 C8 120.0(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 111.6(4) . . ?
C9 C8 H8A 109.3 . . ?
C4 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 126.9(5) . . ?
C10 C9 H9 116.5 . . ?
C8 C9 H9 116.5 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C16 C11 C12 120.9(3) . . ?
C16 C11 O3 121.4(3) . . ?
C12 C11 O3 117.7(3) . . ?
O4 C12 C11 117.1(3) . . ?
O4 C12 C13 124.4(4) . . ?
C11 C12 C13 118.4(4) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 C18 120.9(4) . . ?
C13 C14 C18 119.9(4) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 113.5(4) . . ?
C14 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C14 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 127.6(6) . . ?
C20 C19 H19 116.2 . . ?
C18 C19 H19 116.2 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C22 C21 C26 120.4(4) . . ?
C22 C21 N1 120.3(4) . . ?
C26 C21 N1 119.2(4) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C32 C27 O5 124.0(4) . . ?
C32 C27 C28 121.2(4) . . ?
O5 C27 C28 114.7(3) . . ?
O6 C28 C29 125.3(4) . . ?
O6 C28 C27 116.1(3) . . ?
C29 C28 C27 118.5(4) . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 C34 120.8(4) . . ?
C29 C30 C34 120.5(4) . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.5(4) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 113.0(4) . . ?
C35 C34 H34A 109.0 . . ?
C30 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C30 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 124.6(5) . . ?
C36 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
C42 C37 O7 121.7(4) . . ?
C42 C37 C38 120.5(4) . . ?
O7 C37 C38 117.8(4) . . ?
O8 C38 C39 125.2(4) . . ?
O8 C38 C37 115.7(4) . . ?
C39 C38 C37 119.1(4) . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 C44 121.1(4) . . ?
C39 C40 C44 119.8(4) . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.3(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 112.8(4) . . ?
C45 C44 H44A 109.0 . . ?
C40 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C40 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 125.8(6) . . ?
C46 C45 H45 117.1 . . ?
C44 C45 H45 117.1 . . ?
C45 C46 H46A 120.0 . . ?
C45 C46 H46B 120.0 . . ?
H46A C46 H46B 120.0 . . ?
N2 C47 C48 122.7(4) . . ?
N2 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 118.3(4) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C48 C49 C50 119.4(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
N2 C51 C50 121.7(4) . . ?
N2 C51 C52 115.7(3) . . ?
C50 C51 C52 122.7(4) . . ?
N3 C52 C53 121.6(4) . . ?
N3 C52 C51 115.4(3) . . ?
C53 C52 C51 123.0(3) . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 118.2(4) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
N3 C56 C55 122.8(4) . . ?
N3 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
Cu3 I4 Cu4 68.708(17) . . ?
P3 Cu3 I3 125.31(3) . . ?
P3 Cu3 I4 126.98(3) . . ?
I3 Cu3 I4 107.65(2) . . ?
P3 Cu3 Cu4 84.87(3) . . ?
I3 Cu3 Cu4 134.91(2) . . ?
I4 Cu3 Cu4 55.977(15) . . ?
N6 Cu4 N5 80.57(13) . . ?
N6 Cu4 P4 120.55(9) . . ?
N5 Cu4 P4 120.37(9) . . ?
N6 Cu4 I4 101.80(9) . . ?
N5 Cu4 I4 113.57(9) . . ?
P4 Cu4 I4 114.45(3) . . ?
N6 Cu4 Cu3 147.74(9) . . ?
N5 Cu4 Cu3 88.42(9) . . ?
P4 Cu4 Cu3 91.19(3) . . ?
I4 Cu4 Cu3 55.314(15) . . ?
O11 P3 O9 97.68(14) . . ?
O11 P3 N4 97.27(15) . . ?
O9 P3 N4 101.32(15) . . ?
O11 P3 Cu3 118.26(11) . . ?
O9 P3 Cu3 117.96(11) . . ?
N4 P3 Cu3 120.04(11) . . ?
O13 P4 O15 97.31(14) . . ?
O13 P4 N4 98.55(15) . . ?
O15 P4 N4 103.19(15) . . ?
O13 P4 Cu4 123.39(10) . . ?
O15 P4 Cu4 114.40(10) . . ?
N4 P4 Cu4 116.47(12) . . ?
C57 O9 P3 126.8(2) . . ?
C58 O10 C63 116.9(3) . . ?
C67 O11 P3 128.2(3) . . ?
C68 O12 C73 116.0(3) . . ?
C77 O13 P4 116.8(2) . . ?
C78 O14 C83 116.0(3) . . ?
C87 O15 P4 118.6(2) . . ?
C88 O16 C93 117.0(3) . . ?
C97 N4 P3 120.6(2) . . ?
C97 N4 P4 120.4(3) . . ?
P3 N4 P4 118.96(18) . . ?
C103 N5 C107 118.7(3) . . ?
C103 N5 Cu4 127.8(3) . . ?
C107 N5 Cu4 113.3(3) . . ?
C112 N6 C108 118.9(3) . . ?
C112 N6 Cu4 126.8(3) . . ?
C108 N6 Cu4 114.3(3) . . ?
C62 C57 O9 124.8(3) . . ?
C62 C57 C58 120.5(4) . . ?
O9 C57 C58 114.7(3) . . ?
O10 C58 C59 125.9(3) . . ?
O10 C58 C57 115.4(3) . . ?
C59 C58 C57 118.7(4) . . ?
C58 C59 C60 121.8(4) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 118.4(4) . . ?
C59 C60 C64 121.0(4) . . ?
C61 C60 C64 120.7(4) . . ?
C60 C61 C62 121.1(4) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C61 119.5(4) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
O10 C63 H63A 109.5 . . ?
O10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C60 115.6(4) . . ?
C65 C64 H64A 108.4 . . ?
C60 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
C60 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
C66 C65 C64 128.6(5) . . ?
C66 C65 H65 115.7 . . ?
C64 C65 H65 115.7 . . ?
C65 C66 H66A 120.0 . . ?
C65 C66 H66B 120.0 . . ?
H66A C66 H66B 120.0 . . ?
C72 C67 C68 120.1(4) . . ?
C72 C67 O11 124.2(4) . . ?
C68 C67 O11 115.6(3) . . ?
O12 C68 C69 124.7(4) . . ?
O12 C68 C67 115.6(3) . . ?
C69 C68 C67 119.8(4) . . ?
C68 C69 C70 120.8(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C71 C70 C69 118.4(4) . . ?
C71 C70 C74 122.6(4) . . ?
C69 C70 C74 118.9(4) . . ?
C70 C71 C72 121.7(4) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C71 119.2(4) . . ?
C67 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
O12 C73 H73A 109.5 . . ?
O12 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O12 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C70 114.5(4) . . ?
C75 C74 H74A 108.6 . . ?
C70 C74 H74A 108.6 . . ?
C75 C74 H74B 108.6 . . ?
C70 C74 H74B 108.6 . . ?
H74A C74 H74B 107.6 . . ?
C76 C75 C74 125.4(6) . . ?
C76 C75 H75 117.3 . . ?
C74 C75 H75 117.3 . . ?
C75 C76 H76A 120.0 . . ?
C75 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
C82 C77 C78 121.8(4) . . ?
C82 C77 O13 120.9(3) . . ?
C78 C77 O13 117.3(3) . . ?
O14 C78 C79 125.1(4) . . ?
O14 C78 C77 116.8(3) . . ?
C79 C78 C77 118.1(4) . . ?
C78 C79 C80 121.4(4) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C81 C80 C79 118.7(4) . . ?
C81 C80 C84 121.3(4) . . ?
C79 C80 C84 120.0(4) . . ?
C80 C81 C82 120.8(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C77 C82 C81 118.9(4) . . ?
C77 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C80 116.3(4) . . ?
C85 C84 H84A 108.2 . . ?
C80 C84 H84A 108.2 . . ?
C85 C84 H84B 108.2 . . ?
C80 C84 H84B 108.2 . . ?
H84A C84 H84B 107.4 . . ?
C86 C85 C84 128.7(5) . . ?
C86 C85 H85 115.7 . . ?
C84 C85 H85 115.7 . . ?
C85 C86 H86A 120.0 . . ?
C85 C86 H86B 120.0 . . ?
H86A C86 H86B 120.0 . . ?
C92 C87 C88 120.4(4) . . ?
C92 C87 O15 121.4(3) . . ?
C88 C87 O15 118.2(3) . . ?
O16 C88 C89 124.3(4) . . ?
O16 C88 C87 116.6(3) . . ?
C89 C88 C87 119.1(4) . . ?
C88 C89 C90 120.7(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C91 C90 C89 119.1(4) . . ?
C91 C90 C94 120.3(4) . . ?
C89 C90 C94 120.6(4) . . ?
C90 C91 C92 120.4(4) . . ?
C90 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C87 C92 C91 120.3(4) . . ?
C87 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
O16 C93 H93A 109.5 . . ?
O16 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O16 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C90 115.4(4) . . ?
C95 C94 H94A 108.4 . . ?
C90 C94 H94A 108.4 . . ?
C95 C94 H94B 108.4 . . ?
C90 C94 H94B 108.4 . . ?
H94A C94 H94B 107.5 . . ?
C96 C95 C94 127.8(6) . . ?
C96 C95 H95 116.1 . . ?
C94 C95 H95 116.1 . . ?
C95 C96 H96A 120.0 . . ?
C95 C96 H96B 120.0 . . ?
H96A C96 H96B 120.0 . . ?
C98 C97 C102 121.4(4) . . ?
C98 C97 N4 119.6(4) . . ?
C102 C97 N4 119.0(4) . . ?
C97 C98 C99 119.4(5) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C100 C99 C98 119.6(5) . . ?
C100 C99 H99 120.2 . . ?
C98 C99 H99 120.2 . . ?
C99 C100 C101 121.1(4) . . ?
C99 C100 H100 119.4 . . ?
C101 C100 H100 119.4 . . ?
C100 C101 C102 120.1(5) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C97 C102 C101 118.3(5) . . ?
C97 C102 H102 120.9 . . ?
C101 C102 H102 120.9 . . ?
N5 C103 C104 123.3(4) . . ?
N5 C103 H103 118.4 . . ?
C104 C103 H103 118.4 . . ?
C105 C104 C103 118.3(4) . . ?
C105 C104 H104 120.9 . . ?
C103 C104 H104 120.9 . . ?
C106 C105 C104 118.9(4) . . ?
C106 C105 H105 120.6 . . ?
C104 C105 H105 120.6 . . ?
C105 C106 C107 119.9(4) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
N5 C107 C106 121.0(4) . . ?
N5 C107 C108 116.5(3) . . ?
C106 C107 C108 122.5(4) . . ?
N6 C108 C109 121.1(4) . . ?
N6 C108 C107 115.0(3) . . ?
C109 C108 C107 123.9(4) . . ?
C110 C109 C108 119.4(4) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C111 C110 C109 119.3(4) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C110 C111 C112 118.4(4) . . ?
C110 C111 H111 120.8 . . ?
C112 C111 H111 120.8 . . ?
N6 C112 C111 122.9(4) . . ?
N6 C112 H112 118.6 . . ?
C111 C112 H112 118.6 . . ?

_refine_diff_density_max         2.617
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 977646'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_msb076
_audit_creation_date             2014-04-30
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H57 Cu2 I2 N3 O8 P2, C2 H3 N'
_chemical_formula_sum            'C60 H60 Cu2 I2 N4 O8 P2'
_chemical_formula_weight         1407.99
_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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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'

_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                   12.4841(3)
_cell_length_b                   17.0323(4)
_cell_length_c                   27.1967(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.464(2)
_cell_angle_gamma                90
_cell_volume                     5765.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6830
_cell_measurement_theta_min      3.2281
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.6882
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8320
_reflns_number_total             10122
_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       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    ?
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0372P)²+3.6021P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0826
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22
 1.32 with sigma of 0.001
 C21A-C22A
 1.32 with sigma of 0.001
 C51-C52
 1.32 with sigma of 0.001
 C50-C51
 1.43 with sigma of 0.001
 C51A-C52A
 1.32 with sigma of 0.001
 C50A-C51A
 1.43 with sigma of 0.001
 C20-C22
 2.472 with sigma of 0.001
 C20-C22A
 2.472 with sigma of 0.001
 C50-C52
 2.472 with sigma of 0.001
 C50A-C52A
 2.472 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22: 
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C21A \\sim C22A: 
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C50 \\sim C51 \\sim C52: 
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C50A \\sim C51A \\sim C52A: 
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52C)=
 Sof(H52D)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C30(H30A,H30B), C40(H40A,H40B), C50(H50A,
 H50B), C50A(H50C,H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C17(H17), C18(H18), C21(H21), C21A(H21A), C25(H25), C27(H27), C28(H28),
 C31(H31), C35(H35), C37(H37), C38(H38), C41(H41), C45(H45), C47(H47), C48(H48),
  C51(H51), C51A(H51A), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
5.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C22A(H22C,H22D), C52(H52A,H52B), C52A(H52C,H52D)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C49(H49A,H49B,
 H49C), C111(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41107(3) 0.24790(2) 0.84681(2) 0.02150(11) Uani 1 1 d . . . . .
Cu2 Cu 0.23949(3) 0.16839(2) 0.79881(2) 0.02294(11) Uani 1 1 d . . . . .
I1 I 0.43042(2) 0.11216(2) 0.80122(2) 0.02774(8) Uani 1 1 d . . . . .
I2 I 0.18003(2) 0.21415(2) 0.71288(2) 0.03129(8) Uani 1 1 d . . . . .
P1 P 0.31770(7) 0.26099(5) 0.91065(3) 0.01850(19) Uani 1 1 d . . . . .
P2 P 0.14545(7) 0.16530(5) 0.86352(3) 0.0191(2) Uani 1 1 d . . . . .
O1 O 0.28418(18) 0.34879(13) 0.92573(9) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.20120(19) 0.46555(14) 0.87357(10) 0.0277(6) Uani 1 1 d . . . . .
O3 O 0.37706(18) 0.23627(14) 0.96372(9) 0.0230(5) Uani 1 1 d . . . . .
O4 O 0.5631(2) 0.27057(15) 1.01183(10) 0.0336(7) Uani 1 1 d . . . . .
O5 O 0.12633(18) 0.08542(13) 0.89363(9) 0.0219(5) Uani 1 1 d . . . . .
O6 O 0.2579(2) -0.03424(14) 0.88182(10) 0.0324(6) Uani 1 1 d . . . . .
O7 O 0.02092(18) 0.19379(14) 0.85609(9) 0.0227(5) Uani 1 1 d . . . . .
O8 O -0.15194(19) 0.16377(14) 0.79729(10) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.4099(2) 0.35155(17) 0.80648(11) 0.0234(7) Uani 1 1 d . . . . .
N2 N 0.5713(2) 0.27714(17) 0.85939(11) 0.0231(7) Uani 1 1 d . . . . .
N9 N 0.1950(2) 0.22004(15) 0.91184(10) 0.0172(6) Uani 1 1 d . . . . .
N111 N 0.0718(3) 0.5062(2) 1.07221(15) 0.0504(10) Uani 1 1 d . . . . .
C1 C 0.3299(3) 0.3897(2) 0.78183(14) 0.0262(8) Uani 1 1 d . . . . .
H1 H 0.2622 0.3642 0.7769 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3398(3) 0.4653(2) 0.76270(14) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.2797 0.4911 0.7463 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4376(3) 0.5014(2) 0.76799(15) 0.0347(10) Uani 1 1 d . . . . .
H3 H 0.4461 0.5525 0.7549 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5252(3) 0.4633(2) 0.79252(14) 0.0300(9) Uani 1 1 d . . . . .
C5 C 0.6316(4) 0.4952(2) 0.79910(17) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.6448 0.5453 0.7855 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7129(3) 0.4572(3) 0.82358(18) 0.0425(11) Uani 1 1 d . . . . .
H6 H 0.7824 0.4804 0.8266 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6966(3) 0.3820(2) 0.84536(15) 0.0325(9) Uani 1 1 d . . . . .
C8 C 0.7777(3) 0.3392(3) 0.87223(16) 0.0388(11) Uani 1 1 d . . . . .
H8 H 0.8482 0.3602 0.8772 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7550(3) 0.2678(3) 0.89117(16) 0.0365(10) Uani 1 1 d . . . . .
H9 H 0.8098 0.2384 0.9090 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6507(3) 0.2378(2) 0.88422(15) 0.0300(9) Uani 1 1 d . . . . .
H10 H 0.6359 0.1878 0.8976 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5937(3) 0.3483(2) 0.83986(13) 0.0244(8) Uani 1 1 d . . . . .
C12 C 0.5071(3) 0.3884(2) 0.81260(13) 0.0234(8) Uani 1 1 d . . . . .
C13 C 0.3520(3) 0.4129(2) 0.91877(13) 0.0221(8) Uani 1 1 d . . . . .
C14 C 0.3057(3) 0.4758(2) 0.89124(13) 0.0202(8) Uani 1 1 d . . . . .
C15 C 0.3665(3) 0.5418(2) 0.88449(13) 0.0248(8) Uani 1 1 d . . . . .
H15 H 0.3353 0.5850 0.8665 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4737(3) 0.5463(2) 0.90370(13) 0.0254(8) Uani 1 1 d . . . . .
C17 C 0.5169(3) 0.4839(2) 0.93113(14) 0.0272(9) Uani 1 1 d . . . . .
H17 H 0.5892 0.4867 0.9448 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4562(3) 0.4170(2) 0.93903(14) 0.0256(8) Uani 1 1 d . . . . .
H18 H 0.4865 0.3747 0.9582 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1464(3) 0.5334(2) 0.85313(16) 0.0332(9) Uani 1 1 d . . . . .
H19A H 0.1770 0.5482 0.8224 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1548 0.5769 0.8767 0.050 Uiso 1 1 calc R U . . .
H19C H 0.0699 0.5214 0.8464 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5374(3) 0.6200(2) 0.89354(16) 0.0343(10) Uani 1 1 d D U . . .
H20A H 0.5650 0.6145 0.8606 0.041 Uiso 0.552(10) 1 calc R U P A 1
H20B H 0.4872 0.6651 0.8919 0.041 Uiso 0.552(10) 1 calc R U P A 1
H20C H 0.5096 0.6639 0.9128 0.041 Uiso 0.448(10) 1 calc R U P A 2
H20D H 0.5242 0.6334 0.8582 0.041 Uiso 0.448(10) 1 calc R U P A 2
C21 C 0.6267(4) 0.6391(4) 0.9283(3) 0.034(2) Uani 0.552(10) 1 d D U P A 1
H21 H 0.6117 0.6427 0.9620 0.041 Uiso 0.552(10) 1 calc R U P A 1
C22 C 0.7270(3) 0.6521(5) 0.9184(4) 0.049(3) Uani 0.552(10) 1 d D U P A 1
H22A H 0.7463 0.6492 0.8854 0.059 Uiso 0.552(10) 1 calc R U P A 1
H22B H 0.7798 0.6643 0.9443 0.059 Uiso 0.552(10) 1 calc R U P A 1
C21A C 0.6617(8) 0.6138(5) 0.9063(3) 0.033(3) Uiso 0.448(10) 1 d D U P A 2
H21A H 0.7034 0.5752 0.8912 0.039 Uiso 0.448(10) 1 calc R U P A 2
C22A C 0.7064(5) 0.6639(7) 0.9387(4) 0.043(4) Uiso 0.448(10) 1 d D U P A 2
H22C H 0.6634 0.7021 0.9533 0.052 Uiso 0.448(10) 1 calc R U P A 2
H22D H 0.7816 0.6619 0.9473 0.052 Uiso 0.448(10) 1 calc R U P A 2
C23 C 0.4566(3) 0.1778(2) 0.96672(13) 0.0206(8) Uani 1 1 d . . . . .
C24 C 0.5535(3) 0.1964(2) 0.99319(13) 0.0238(8) Uani 1 1 d . . . . .
C25 C 0.6338(3) 0.1401(2) 0.99783(14) 0.0240(8) Uani 1 1 d . . . . .
H25 H 0.6995 0.1517 1.0163 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6194(3) 0.0667(2) 0.97582(14) 0.0258(8) Uani 1 1 d . . . . .
C27 C 0.5233(3) 0.0503(2) 0.94893(14) 0.0261(8) Uani 1 1 d . . . . .
H27 H 0.5133 0.0008 0.9331 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4409(3) 0.1060(2) 0.94484(14) 0.0241(8) Uani 1 1 d . . . . .
H28 H 0.3745 0.0941 0.9270 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6672(3) 0.2947(2) 1.03206(18) 0.0427(11) Uani 1 1 d . . . . .
H29A H 0.7203 0.2841 1.0082 0.064 Uiso 1 1 calc R U . . .
H29B H 0.6864 0.2655 1.0625 0.064 Uiso 1 1 calc R U . . .
H29C H 0.6662 0.3511 1.0393 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7101(3) 0.0078(2) 0.98031(15) 0.0307(9) Uani 1 1 d . . . . .
H30A H 0.7328 -0.0005 1.0156 0.037 Uiso 1 1 calc R U . . .
H30B H 0.6842 -0.0430 0.9663 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8039(3) 0.0343(2) 0.95431(16) 0.0355(10) Uani 1 1 d . . . . .
H31 H 0.7957 0.0358 0.9193 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8961(4) 0.0556(3) 0.9754(2) 0.0538(13) Uani 1 1 d . . . . .
C33 C 0.0843(3) 0.0170(2) 0.86977(13) 0.0236(8) Uani 1 1 d . . . . .
C34 C 0.1532(3) -0.0463(2) 0.86560(14) 0.0250(8) Uani 1 1 d . . . . .
C35 C 0.1117(3) -0.1158(2) 0.84436(14) 0.0289(9) Uani 1 1 d . . . . .
H35 H 0.1572 -0.1600 0.8416 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0035(3) -0.1205(2) 0.82712(14) 0.0297(9) Uani 1 1 d . . . . .
C37 C -0.0620(3) -0.0569(2) 0.83211(15) 0.0327(9) Uani 1 1 d . . . . .
H37 H -0.1357 -0.0602 0.8206 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0229(3) 0.0124(2) 0.85372(14) 0.0292(9) Uani 1 1 d . . . . .
H38 H -0.0693 0.0559 0.8573 0.035 Uiso 1 1 calc R U . . .
C39 C 0.3346(3) -0.0899(2) 0.86676(17) 0.0405(11) Uani 1 1 d . . . . .
H39A H 0.3220 -0.0994 0.8312 0.061 Uiso 1 1 calc R U . . .
H39B H 0.3269 -0.1393 0.8847 0.061 Uiso 1 1 calc R U . . .
H39C H 0.4073 -0.0692 0.8741 0.061 Uiso 1 1 calc R U . . .
C40 C -0.0388(3) -0.1949(2) 0.80139(15) 0.0359(10) Uani 1 1 d . . . . .
H40A H -0.0971 -0.1806 0.7762 0.043 Uiso 1 1 calc R U . . .
H40B H 0.0198 -0.2191 0.7840 0.043 Uiso 1 1 calc R U . . .
C41 C -0.0804(3) -0.2538(2) 0.83548(14) 0.0313(9) Uani 1 1 d . . . . .
H41 H -0.1327 -0.2371 0.8568 0.038 Uiso 1 1 calc R U . . .
C42 C -0.0496(5) -0.3271(3) 0.83800(19) 0.0491(13) Uani 1 1 d . . . . .
C43 C -0.0105(3) 0.2503(2) 0.82032(13) 0.0218(8) Uani 1 1 d . . . . .
C44 C -0.1031(3) 0.2339(2) 0.78917(14) 0.0252(8) Uani 1 1 d . . . . .
C45 C -0.1369(3) 0.2881(2) 0.75371(15) 0.0300(9) Uani 1 1 d . . . . .
H45 H -0.1991 0.2773 0.7324 0.036 Uiso 1 1 calc R U . . .
C46 C -0.0816(3) 0.3584(2) 0.74847(15) 0.0324(9) Uani 1 1 d . . . . .
C47 C 0.0079(3) 0.3734(2) 0.78011(15) 0.0283(9) Uani 1 1 d . . . . .
H47 H 0.0459 0.4213 0.7770 0.034 Uiso 1 1 calc R U . . .
C48 C 0.0435(3) 0.3202(2) 0.81619(14) 0.0253(8) Uani 1 1 d . . . . .
H48 H 0.1046 0.3318 0.8380 0.030 Uiso 1 1 calc R U . . .
C49 C -0.2578(3) 0.1534(2) 0.77413(16) 0.0329(9) Uani 1 1 d . . . . .
H49A H -0.2546 0.1527 0.7382 0.049 Uiso 1 1 calc R U . . .
H49B H -0.3037 0.1968 0.7833 0.049 Uiso 1 1 calc R U . . .
H49C H -0.2875 0.1036 0.7849 0.049 Uiso 1 1 calc R U . . .
C50 C -0.1252(5) 0.4201(3) 0.71141(17) 0.0356(15) Uani 0.747(9) 1 d D U P B 1
H50A H -0.1972 0.4363 0.7205 0.043 Uiso 0.747(9) 1 calc R U P B 1
H50B H -0.0780 0.4668 0.7150 0.043 Uiso 0.747(9) 1 calc R U P B 1
C51 C -0.1345(4) 0.3979(3) 0.66051(16) 0.0441(18) Uani 0.747(9) 1 d D U P B 1
H51 H -0.1715 0.4338 0.6385 0.053 Uiso 0.747(9) 1 calc R U P B 1
C52 C -0.0978(5) 0.3337(4) 0.6405(2) 0.053(2) Uani 0.747(9) 1 d D U P B 1
H52A H -0.0601 0.2956 0.6606 0.063 Uiso 0.747(9) 1 calc R U P B 1
H52B H -0.1092 0.3256 0.6059 0.063 Uiso 0.747(9) 1 calc R U P B 1
C50A C -0.0986(16) 0.3996(12) 0.6978(5) 0.040(6) Uiso 0.253(9) 1 d D U P B 2
H50C H -0.1695 0.4259 0.6970 0.049 Uiso 0.253(9) 1 calc R U P B 2
H50D H -0.0441 0.4418 0.6977 0.049 Uiso 0.253(9) 1 calc R U P B 2
C51A C -0.0954(11) 0.3589(12) 0.6520(5) 0.032(5) Uiso 0.253(9) 1 d D U P B 2
H51A H -0.0323 0.3291 0.6480 0.039 Uiso 0.253(9) 1 calc R U P B 2
C52A C -0.1693(11) 0.3575(9) 0.6145(4) 0.036(5) Uiso 0.253(9) 1 d D U P B 2
H52C H -0.2342 0.3861 0.6163 0.043 Uiso 0.253(9) 1 calc R U P B 2
H52D H -0.1576 0.3279 0.5858 0.043 Uiso 0.253(9) 1 calc R U P B 2
C53 C 0.1308(3) 0.23048(19) 0.95425(13) 0.0194(7) Uani 1 1 d . . . . .
C54 C 0.0584(3) 0.2918(2) 0.95464(14) 0.0276(9) Uani 1 1 d . . . . .
H54 H 0.0522 0.3284 0.9282 0.033 Uiso 1 1 calc R U . . .
C55 C -0.0047(3) 0.2994(2) 0.99383(15) 0.0321(9) Uani 1 1 d . . . . .
H55 H -0.0551 0.3411 0.9942 0.038 Uiso 1 1 calc R U . . .
C56 C 0.0049(3) 0.2466(2) 1.03264(15) 0.0347(10) Uani 1 1 d . . . . .
H56 H -0.0387 0.2520 1.0595 0.042 Uiso 1 1 calc R U . . .
C57 C 0.0780(3) 0.1862(2) 1.03202(14) 0.0321(9) Uani 1 1 d . . . . .
H57 H 0.0850 0.1501 1.0587 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1411(3) 0.1777(2) 0.99299(14) 0.0258(8) Uani 1 1 d . . . . .
H58 H 0.1914 0.1359 0.9927 0.031 Uiso 1 1 calc R U . . .
C111 C 0.1765(4) 0.4937(3) 0.99369(17) 0.0444(11) Uani 1 1 d . . . . .
H11A H 0.1303 0.5114 0.9650 0.067 Uiso 1 1 calc R U . . .
H11B H 0.1970 0.4388 0.9890 0.067 Uiso 1 1 calc R U . . .
H11C H 0.2413 0.5264 0.9972 0.067 Uiso 1 1 calc R U . . .
C222 C 0.1182(3) 0.5005(2) 1.03822(17) 0.0359(10) Uani 1 1 d . . . . .
H32A H 0.912(4) 0.053(3) 1.0090(19) 0.049(14) Uiso 1 1 d . . . . .
H32B H 0.956(4) 0.073(3) 0.9538(18) 0.055(14) Uiso 1 1 d . . . . .
H42A H 0.004(4) -0.346(3) 0.8169(19) 0.061(16) Uiso 1 1 d . . . . .
H42B H -0.078(4) -0.361(3) 0.8593(19) 0.060(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.7733(6) . ?
Cu1 I1 2.6432(5) . ?
Cu1 P1 2.1769(10) . ?
Cu1 N1 2.078(3) . ?
Cu1 N2 2.064(3) . ?
Cu2 I1 2.5648(5) . ?
Cu2 I2 2.5198(5) . ?
Cu2 P2 2.1910(10) . ?
P1 O1 1.614(2) . ?
P1 O3 1.626(2) . ?
P1 N9 1.685(3) . ?
P2 O5 1.615(2) . ?
P2 O7 1.626(2) . ?
P2 N9 1.689(3) . ?
O1 C13 1.403(4) . ?
O2 C14 1.366(4) . ?
O2 C19 1.433(4) . ?
O3 C23 1.404(4) . ?
O4 C24 1.364(4) . ?
O4 C29 1.432(4) . ?
O5 C33 1.415(4) . ?
O6 C34 1.362(4) . ?
O6 C39 1.429(4) . ?
O7 C43 1.402(4) . ?
O8 C44 1.366(4) . ?
O8 C49 1.430(4) . ?
N1 C1 1.329(5) . ?
N1 C12 1.365(5) . ?
N2 C10 1.336(5) . ?
N2 C11 1.360(5) . ?
N9 C53 1.466(4) . ?
N111 C222 1.133(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C4 C5 1.433(6) . ?
C4 C12 1.413(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.337(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.433(6) . ?
C7 C8 1.405(6) . ?
C7 C11 1.405(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.436(5) . ?
C13 C14 1.406(5) . ?
C13 C18 1.375(5) . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(5) . ?
C16 C17 1.385(5) . ?
C16 C20 1.523(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.442(8) . ?
C20 C21A 1.567(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.3199(10) . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3197(10) . ?
C22A H22C 0.9500 . ?
C22A H22D 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C28 1.367(5) . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 C27 1.384(5) . ?
C26 C30 1.510(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.484(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.297(6) . ?
C32 H32A 0.92(5) . ?
C32 H32B 1.03(5) . ?
C33 C34 1.390(5) . ?
C33 C38 1.377(5) . ?
C34 C35 1.400(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C36 C37 1.372(6) . ?
C36 C40 1.522(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.487(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.306(6) . ?
C42 H42A 0.97(5) . ?
C42 H42B 0.92(5) . ?
C43 C44 1.407(5) . ?
C43 C48 1.378(5) . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(5) . ?
C46 C47 1.381(5) . ?
C46 C50 1.526(6) . ?
C46 C50A 1.546(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.4309(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.3202(10) . ?
C52 H52A 0.9500 . ?
C52 H52B 0.9500 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.4300(10) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3199(10) . ?
C52A H52C 0.9500 . ?
C52A H52D 0.9500 . ?
C53 C54 1.382(5) . ?
C53 C58 1.383(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(5) . ?
C58 H58 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C222 1.466(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
I1 Cu1 Cu2 56.465(13) . . ?
P1 Cu1 Cu2 89.06(3) . . ?
P1 Cu1 I1 122.54(3) . . ?
N1 Cu1 Cu2 101.12(8) . . ?
N1 Cu1 I1 119.52(8) . . ?
N1 Cu1 P1 110.59(8) . . ?
N2 Cu1 Cu2 154.03(8) . . ?
N2 Cu1 I1 99.56(8) . . ?
N2 Cu1 P1 114.53(9) . . ?
N2 Cu1 N1 81.34(12) . . ?
I1 Cu2 Cu1 59.207(14) . . ?
I2 Cu2 Cu1 116.521(19) . . ?
I2 Cu2 I1 110.204(18) . . ?
P2 Cu2 Cu1 94.37(3) . . ?
P2 Cu2 I1 121.70(3) . . ?
P2 Cu2 I2 127.94(3) . . ?
Cu2 I1 Cu1 64.328(14) . . ?
O1 P1 Cu1 117.58(10) . . ?
O1 P1 O3 97.10(13) . . ?
O1 P1 N9 97.16(13) . . ?
O3 P1 Cu1 116.50(9) . . ?
O3 P1 N9 103.18(14) . . ?
N9 P1 Cu1 121.11(11) . . ?
O5 P2 Cu2 122.48(10) . . ?
O5 P2 O7 97.86(13) . . ?
O5 P2 N9 97.48(13) . . ?
O7 P2 Cu2 117.38(10) . . ?
O7 P2 N9 102.76(13) . . ?
N9 P2 Cu2 115.14(10) . . ?
C13 O1 P1 121.0(2) . . ?
C14 O2 C19 116.6(3) . . ?
C23 O3 P1 120.4(2) . . ?
C24 O4 C29 117.4(3) . . ?
C33 O5 P2 121.7(2) . . ?
C34 O6 C39 117.0(3) . . ?
C43 O7 P2 120.3(2) . . ?
C44 O8 C49 116.4(3) . . ?
C1 N1 Cu1 131.0(3) . . ?
C1 N1 C12 117.6(3) . . ?
C12 N1 Cu1 110.9(2) . . ?
C10 N2 Cu1 129.4(3) . . ?
C10 N2 C11 118.5(3) . . ?
C11 N2 Cu1 112.1(2) . . ?
P1 N9 P2 119.47(17) . . ?
C53 N9 P1 121.2(2) . . ?
C53 N9 P2 119.3(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 124.6(4) . . ?
C3 C4 C12 117.5(4) . . ?
C12 C4 C5 117.9(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 C11 117.4(4) . . ?
C11 C7 C6 118.7(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.2(4) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C7 122.5(4) . . ?
N2 C11 C12 117.1(3) . . ?
C7 C11 C12 120.4(3) . . ?
N1 C12 C4 122.4(3) . . ?
N1 C12 C11 118.1(3) . . ?
C4 C12 C11 119.6(3) . . ?
O1 C13 C14 115.9(3) . . ?
C18 C13 O1 123.2(3) . . ?
C18 C13 C14 120.8(3) . . ?
O2 C14 C13 115.6(3) . . ?
O2 C14 C15 125.4(3) . . ?
C15 C14 C13 119.0(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C20 118.4(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C20 122.9(3) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.3(3) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 108.0 . . ?
C16 C20 H20B 108.0 . . ?
C16 C20 H20C 108.5 . . ?
C16 C20 H20D 108.5 . . ?
C16 C20 C21A 115.2(4) . . ?
H20A C20 H20B 107.3 . . ?
H20C C20 H20D 107.5 . . ?
C21 C20 C16 117.0(4) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C21A C20 H20C 108.5 . . ?
C21A C20 H20D 108.5 . . ?
C20 C21 H21 116.5 . . ?
C22 C21 C20 126.9(6) . . ?
C22 C21 H21 116.5 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C20 C21A H21A 121.2 . . ?
C22A C21A C20 117.6(7) . . ?
C22A C21A H21A 121.2 . . ?
C21A C22A H22C 120.0 . . ?
C21A C22A H22D 120.0 . . ?
H22C C22A H22D 120.0 . . ?
C24 C23 O3 116.8(3) . . ?
C28 C23 O3 122.2(3) . . ?
C28 C23 C24 121.0(3) . . ?
O4 C24 C23 116.7(3) . . ?
O4 C24 C25 124.4(3) . . ?
C25 C24 C23 118.8(3) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C30 119.4(3) . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 C30 121.5(3) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.6(3) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.2 . . ?
C26 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C26 112.0(3) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31 117.3 . . ?
C32 C31 C30 125.5(5) . . ?
C32 C31 H31 117.3 . . ?
C31 C32 H32A 123(3) . . ?
C31 C32 H32B 119(3) . . ?
H32A C32 H32B 118(4) . . ?
C34 C33 O5 117.8(3) . . ?
C38 C33 O5 120.6(3) . . ?
C38 C33 C34 121.6(3) . . ?
O6 C34 C33 116.2(3) . . ?
O6 C34 C35 125.2(3) . . ?
C33 C34 C35 118.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C40 119.6(4) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C40 121.0(4) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(4) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 118.9(4) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 108.8 . . ?
C36 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C36 113.6(3) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41 117.9 . . ?
C42 C41 C40 124.2(4) . . ?
C42 C41 H41 117.9 . . ?
C41 C42 H42A 120(3) . . ?
C41 C42 H42B 121(3) . . ?
H42A C42 H42B 119(4) . . ?
O7 C43 C44 117.0(3) . . ?
C48 C43 O7 122.5(3) . . ?
C48 C43 C44 120.5(3) . . ?
O8 C44 C43 115.6(3) . . ?
O8 C44 C45 125.6(3) . . ?
C45 C44 C43 118.8(3) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C50 120.3(4) . . ?
C45 C46 C50A 116.5(8) . . ?
C47 C46 C45 118.6(3) . . ?
C47 C46 C50 120.9(4) . . ?
C47 C46 C50A 121.3(8) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(3) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 119.5(3) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 108.0 . . ?
C46 C50 H50B 108.0 . . ?
H50A C50 H50B 107.3 . . ?
C51 C50 C46 117.1(4) . . ?
C51 C50 H50A 108.0 . . ?
C51 C50 H50B 108.0 . . ?
C50 C51 H51 116.1 . . ?
C52 C51 C50 127.88(15) . . ?
C52 C51 H51 116.1 . . ?
C51 C52 H52A 120.0 . . ?
C51 C52 H52B 120.0 . . ?
H52A C52 H52B 120.0 . . ?
C46 C50A H50C 106.6 . . ?
C46 C50A H50D 106.6 . . ?
H50C C50A H50D 106.5 . . ?
C51A C50A C46 123.0(15) . . ?
C51A C50A H50C 106.6 . . ?
C51A C50A H50D 106.6 . . ?
C50A C51A H51A 116.0 . . ?
C52A C51A C50A 128.01(16) . . ?
C52A C51A H51A 116.0 . . ?
C51A C52A H52C 120.0 . . ?
C51A C52A H52D 120.0 . . ?
H52C C52A H52D 120.0 . . ?
C54 C53 N9 119.7(3) . . ?
C54 C53 C58 120.5(3) . . ?
C58 C53 N9 119.8(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 120.2 . . ?
C57 C58 C53 119.6(3) . . ?
C57 C58 H58 120.2 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C222 C111 H11A 109.5 . . ?
C222 C111 H11B 109.5 . . ?
C222 C111 H11C 109.5 . . ?
N111 C222 C111 178.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 O1 C13 -33.6(3) . . . . ?
Cu1 P1 O3 C23 -29.3(3) . . . . ?
Cu1 P1 N9 P2 2.1(2) . . . . ?
Cu1 P1 N9 C53 -178.4(2) . . . . ?
Cu1 N1 C1 C2 169.9(3) . . . . ?
Cu1 N1 C12 C4 -174.6(3) . . . . ?
Cu1 N1 C12 C11 6.4(4) . . . . ?
Cu1 N2 C10 C9 -177.1(3) . . . . ?
Cu1 N2 C11 C7 177.5(3) . . . . ?
Cu1 N2 C11 C12 -2.9(4) . . . . ?
Cu2 P2 O5 C33 -53.4(3) . . . . ?
Cu2 P2 O7 C43 -29.6(3) . . . . ?
Cu2 P2 N9 P1 -8.7(2) . . . . ?
Cu2 P2 N9 C53 171.8(2) . . . . ?
P1 O1 C13 C14 125.7(3) . . . . ?
P1 O1 C13 C18 -57.1(4) . . . . ?
P1 O3 C23 C24 129.4(3) . . . . ?
P1 O3 C23 C28 -50.5(4) . . . . ?
P1 N9 C53 C54 92.0(3) . . . . ?
P1 N9 C53 C58 -89.6(3) . . . . ?
P2 O5 C33 C34 109.4(3) . . . . ?
P2 O5 C33 C38 -74.0(4) . . . . ?
P2 O7 C43 C44 132.4(3) . . . . ?
P2 O7 C43 C48 -49.6(4) . . . . ?
P2 N9 C53 C54 -88.5(3) . . . . ?
P2 N9 C53 C58 89.8(3) . . . . ?
O1 P1 O3 C23 -155.0(2) . . . . ?
O1 P1 N9 P2 130.51(18) . . . . ?
O1 P1 N9 C53 -50.0(3) . . . . ?
O1 C13 C14 O2 -1.8(5) . . . . ?
O1 C13 C14 C15 177.7(3) . . . . ?
O1 C13 C18 C17 -178.4(3) . . . . ?
O2 C14 C15 C16 -179.3(3) . . . . ?
O3 P1 O1 C13 91.3(3) . . . . ?
O3 P1 N9 P2 -130.44(17) . . . . ?
O3 P1 N9 C53 49.0(3) . . . . ?
O3 C23 C24 O4 -2.6(5) . . . . ?
O3 C23 C24 C25 179.0(3) . . . . ?
O3 C23 C28 C27 179.7(3) . . . . ?
O4 C24 C25 C26 -177.1(3) . . . . ?
O5 P2 O7 C43 -162.6(2) . . . . ?
O5 P2 N9 P1 122.56(18) . . . . ?
O5 P2 N9 C53 -56.9(3) . . . . ?
O5 C33 C34 O6 -4.7(5) . . . . ?
O5 C33 C34 C35 176.8(3) . . . . ?
O5 C33 C38 C37 -177.6(3) . . . . ?
O6 C34 C35 C36 -177.3(3) . . . . ?
O7 P2 O5 C33 76.3(3) . . . . ?
O7 P2 N9 P1 -137.58(17) . . . . ?
O7 P2 N9 C53 42.9(3) . . . . ?
O7 C43 C44 O8 -0.3(5) . . . . ?
O7 C43 C44 C45 179.7(3) . . . . ?
O7 C43 C48 C47 -179.8(3) . . . . ?
O8 C44 C45 C46 179.7(4) . . . . ?
N1 C1 C2 C3 2.3(6) . . . . ?
N2 C11 C12 N1 -2.5(5) . . . . ?
N2 C11 C12 C4 178.5(3) . . . . ?
N9 P1 O1 C13 -164.4(3) . . . . ?
N9 P1 O3 C23 105.9(2) . . . . ?
N9 P2 O5 C33 -179.7(2) . . . . ?
N9 P2 O7 C43 97.9(3) . . . . ?
N9 C53 C54 C55 177.5(3) . . . . ?
N9 C53 C58 C57 -177.8(3) . . . . ?
C1 N1 C12 C4 -2.0(5) . . . . ?
C1 N1 C12 C11 179.0(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C2 C3 C4 C12 -2.0(6) . . . . ?
C3 C4 C5 C6 178.9(4) . . . . ?
C3 C4 C12 N1 3.4(5) . . . . ?
C3 C4 C12 C11 -177.6(3) . . . . ?
C4 C5 C6 C7 -0.9(7) . . . . ?
C5 C4 C12 N1 -177.1(3) . . . . ?
C5 C4 C12 C11 1.9(5) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C5 C6 C7 C11 0.9(6) . . . . ?
C6 C7 C8 C9 -179.3(4) . . . . ?
C6 C7 C11 N2 -179.9(4) . . . . ?
C6 C7 C11 C12 0.5(6) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C7 C11 C12 N1 177.1(3) . . . . ?
C7 C11 C12 C4 -1.9(5) . . . . ?
C8 C7 C11 N2 0.0(6) . . . . ?
C8 C7 C11 C12 -179.6(3) . . . . ?
C8 C9 C10 N2 0.0(6) . . . . ?
C10 N2 C11 C7 -0.7(5) . . . . ?
C10 N2 C11 C12 178.9(3) . . . . ?
C11 N2 C10 C9 0.8(6) . . . . ?
C11 C7 C8 C9 0.8(6) . . . . ?
C12 N1 C1 C2 -0.9(5) . . . . ?
C12 C4 C5 C6 -0.5(6) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C14 C15 C16 C20 178.2(3) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C15 C16 C20 C21 154.8(4) . . . . ?
C15 C16 C20 C21A -167.5(4) . . . . ?
C16 C17 C18 C13 0.7(6) . . . . ?
C16 C20 C21 C22 126.1(8) . . . . ?
C16 C20 C21A C22A -121.2(9) . . . . ?
C17 C16 C20 C21 -25.1(6) . . . . ?
C17 C16 C20 C21A 12.6(6) . . . . ?
C18 C13 C14 O2 -179.0(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C19 O2 C14 C13 169.2(3) . . . . ?
C19 O2 C14 C15 -10.2(5) . . . . ?
C20 C16 C17 C18 -179.1(4) . . . . ?
C21 C20 C21A C22A -19.7(8) . . . . ?
C21A C20 C21 C22 30.5(8) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C30 178.0(3) . . . . ?
C25 C26 C27 C28 -1.4(6) . . . . ?
C25 C26 C30 C31 -65.8(5) . . . . ?
C26 C27 C28 C23 1.5(6) . . . . ?
C26 C30 C31 C32 110.7(5) . . . . ?
C27 C26 C30 C31 112.1(4) . . . . ?
C28 C23 C24 O4 177.2(3) . . . . ?
C28 C23 C24 C25 -1.2(5) . . . . ?
C29 O4 C24 C23 -170.1(4) . . . . ?
C29 O4 C24 C25 8.2(6) . . . . ?
C30 C26 C27 C28 -179.3(3) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C33 C38 C37 -1.1(6) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C34 C35 C36 C40 176.4(3) . . . . ?
C35 C36 C37 C38 0.4(6) . . . . ?
C35 C36 C40 C41 90.5(5) . . . . ?
C36 C37 C38 C33 0.8(6) . . . . ?
C36 C40 C41 C42 -127.0(5) . . . . ?
C37 C36 C40 C41 -91.9(5) . . . . ?
C38 C33 C34 O6 178.7(3) . . . . ?
C38 C33 C34 C35 0.2(6) . . . . ?
C39 O6 C34 C33 -164.5(3) . . . . ?
C39 O6 C34 C35 13.9(6) . . . . ?
C40 C36 C37 C38 -177.3(4) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C44 C43 C48 C47 -2.0(5) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C44 C45 C46 C50 -175.6(4) . . . . ?
C44 C45 C46 C50A 158.1(9) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C45 C46 C50 C51 -62.0(7) . . . . ?
C45 C46 C50A C51A -45.7(18) . . . . ?
C46 C47 C48 C43 0.9(6) . . . . ?
C46 C50 C51 C52 -9.1(10) . . . . ?
C46 C50A C51A C52A 125(2) . . . . ?
C47 C46 C50 C51 123.2(5) . . . . ?
C47 C46 C50A C51A 112.5(15) . . . . ?
C48 C43 C44 O8 -178.3(3) . . . . ?
C48 C43 C44 C45 1.7(5) . . . . ?
C49 O8 C44 C43 166.5(3) . . . . ?
C49 O8 C44 C45 -13.5(5) . . . . ?
C50 C46 C47 C48 175.3(4) . . . . ?
C50 C46 C50A C51A -151(3) . . . . ?
C50A C46 C47 C48 -157.3(8) . . . . ?
C50A C46 C50 C51 25(2) . . . . ?
C53 C54 C55 C56 0.6(6) . . . . ?
C54 C53 C58 C57 0.5(5) . . . . ?
C54 C55 C56 C57 0.0(6) . . . . ?
C55 C56 C57 C58 -0.4(6) . . . . ?
C56 C57 C58 C53 0.1(6) . . . . ?
C58 C53 C54 C55 -0.9(5) . . . . ?


_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.569
_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.
;
_shelxl_version_number           2012-9
_database_code_depnum_ccdc_archive 'CCDC 977647'
