#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307377
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Paulose P. George'
'Joel T. Mague'
_publ_section_title
;
Di- and Tetranuclear Copper(I) Complexes Containing
Phenylaminobis(phosphonite), PhN{P(OC6H4OMe-o)2}2, and Their Reactivity
toward Bipyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              848
_journal_page_last               858
_journal_paper_doi               10.1021/ic061883j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C46 H44 Cu2 I2 N4 O8 P2'
_chemical_formula_weight         1223.67
_chemical_name_systematic
; 
Iodo-μ-₂-iodo(μ₂-(bis(o-methoxyphenyl)phosphino)
phenylamine)(κ,κ':N,N'-2,2'bipyridine)dicopper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.129(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.177(1)
_cell_length_b                   21.533(2)
_cell_length_c                   17.116(2)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.24
_cell_volume                     4807.7(8)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42752
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.990
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         11606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+7.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                9777
_reflns_number_total             11606
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic061883jsi20061201_024151_5.cif
_cod_data_source_block           msb218
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4807.5(8)
_cod_database_code               4307377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.234568(19) 0.368266(11) 0.664491(16) 0.03024(7) Uani 1 1 d . . .
I2 I 0.454876(17) 0.495417(11) 0.761448(13) 0.02429(6) Uani 1 1 d . . .
Cu1 Cu 0.35896(3) 0.568663(19) 0.65080(2) 0.01834(9) Uani 1 1 d . . .
Cu2 Cu 0.26121(3) 0.47345(2) 0.73156(3) 0.02302(10) Uani 1 1 d . . .
P1 P 0.24286(6) 0.63099(4) 0.68368(5) 0.01873(17) Uani 1 1 d . . .
P2 P 0.13780(6) 0.53426(4) 0.75853(5) 0.02136(18) Uani 1 1 d . . .
O1 O 0.1870(3) 0.6753(2) 0.61522(18) 0.0706(13) Uani 1 1 d . . .
O2 O 0.0920(2) 0.60182(17) 0.5032(2) 0.0565(10) Uani 1 1 d . . .
O3 O 0.2789(2) 0.68488(13) 0.7466(2) 0.0506(9) Uani 1 1 d . . .
O4 O 0.3781(2) 0.78666(12) 0.71515(16) 0.0352(6) Uani 1 1 d . . .
O5 O 0.12532(18) 0.54423(12) 0.85113(14) 0.0280(6) Uani 1 1 d . . .
O6 O 0.2358(2) 0.44046(13) 0.88488(17) 0.0404(7) Uani 1 1 d . . .
O7 O 0.01952(18) 0.51697(12) 0.72818(15) 0.0278(6) Uani 1 1 d . . .
O8 O -0.1444(2) 0.55733(13) 0.78482(18) 0.0367(6) Uani 1 1 d . . .
N1 N 0.1377(2) 0.60616(13) 0.72065(17) 0.0207(6) Uani 1 1 d . . .
N2 N 0.4780(2) 0.61200(13) 0.60643(16) 0.0204(6) Uani 1 1 d . . .
N3 N 0.3401(2) 0.53267(13) 0.53808(16) 0.0200(6) Uani 1 1 d . . .
C1 C 0.2683(3) 0.49217(17) 0.5063(2) 0.0284(8) Uani 1 1 d . . .
H1 H 0.2228 0.4750 0.5390 0.034 Uiso 1 1 calc R . .
C2 C 0.2579(3) 0.47438(19) 0.4278(2) 0.0364(9) Uani 1 1 d . . .
H2 H 0.2058 0.4460 0.4070 0.044 Uiso 1 1 calc R . .
C3 C 0.3241(3) 0.49844(19) 0.3805(2) 0.0358(9) Uani 1 1 d . . .
H3 H 0.3188 0.4866 0.3267 0.043 Uiso 1 1 calc R . .
C4 C 0.3984(3) 0.54006(18) 0.4121(2) 0.0293(8) Uani 1 1 d . . .
H4 H 0.4452 0.5569 0.3803 0.035 Uiso 1 1 calc R . .
C5 C 0.4038(2) 0.55706(16) 0.49122(19) 0.0209(7) Uani 1 1 d . . .
C6 C 0.4803(2) 0.60215(16) 0.52900(19) 0.0211(7) Uani 1 1 d . . .
C7 C 0.5499(3) 0.6330(2) 0.4887(2) 0.0346(9) Uani 1 1 d . . .
H7 H 0.5514 0.6249 0.4343 0.041 Uiso 1 1 calc R . .
C8 C 0.6166(3) 0.6756(2) 0.5283(3) 0.0429(11) Uani 1 1 d . . .
H8 H 0.6635 0.6979 0.5014 0.052 Uiso 1 1 calc R . .
C9 C 0.6140(3) 0.68523(19) 0.6080(3) 0.0386(10) Uani 1 1 d . . .
H9 H 0.6591 0.7142 0.6368 0.046 Uiso 1 1 calc R . .
C10 C 0.5449(3) 0.65208(18) 0.6451(2) 0.0300(8) Uani 1 1 d . . .
H10 H 0.5448 0.6579 0.7001 0.036 Uiso 1 1 calc R . .
C11 C 0.2160(3) 0.6775(2) 0.5401(2) 0.0411(11) Uani 1 1 d . . .
C12 C 0.1627(3) 0.6414(2) 0.4805(3) 0.0404(11) Uani 1 1 d . . .
C13 C 0.1841(3) 0.64819(19) 0.4038(2) 0.0342(9) Uani 1 1 d . . .
H13 H 0.1483 0.6243 0.3621 0.041 Uiso 1 1 calc R . .
C14 C 0.2588(3) 0.69046(19) 0.3889(2) 0.0334(9) Uani 1 1 d . . .
H14 H 0.2727 0.6958 0.3364 0.040 Uiso 1 1 calc R . .
C15 C 0.3129(3) 0.72478(19) 0.4487(2) 0.0358(9) Uani 1 1 d . . .
H15 H 0.3651 0.7526 0.4377 0.043 Uiso 1 1 calc R . .
C16 C 0.2904(4) 0.7183(2) 0.5251(2) 0.0412(11) Uani 1 1 d . . .
H16 H 0.3265 0.7421 0.5668 0.049 Uiso 1 1 calc R . .
C17 C 0.0286(4) 0.5701(3) 0.4407(4) 0.087(2) Uani 1 1 d . . .
H17A H -0.0075 0.6006 0.4044 0.130 Uiso 1 1 calc R . .
H17B H -0.0216 0.5444 0.4630 0.130 Uiso 1 1 calc R . .
H17C H 0.0714 0.5437 0.4121 0.130 Uiso 1 1 calc R . .
C18 C 0.3793(3) 0.69233(19) 0.7822(2) 0.0338(9) Uani 1 1 d . . .
C19 C 0.4307(3) 0.74625(17) 0.7681(2) 0.0266(8) Uani 1 1 d . . .
C20 C 0.5283(3) 0.75665(19) 0.8066(2) 0.0336(9) Uani 1 1 d . . .
H20 H 0.5632 0.7941 0.7980 0.040 Uiso 1 1 calc R . .
C21 C 0.5751(4) 0.7122(3) 0.8579(3) 0.0603(15) Uani 1 1 d . . .
H21 H 0.6434 0.7189 0.8827 0.072 Uiso 1 1 calc R . .
C22 C 0.5256(5) 0.6587(2) 0.8737(3) 0.0592(15) Uani 1 1 d . . .
H22 H 0.5577 0.6286 0.9096 0.071 Uiso 1 1 calc R . .
C23 C 0.4284(4) 0.6503(2) 0.8357(3) 0.0468(12) Uani 1 1 d . . .
H23 H 0.3926 0.6137 0.8467 0.056 Uiso 1 1 calc R . .
C24 C 0.4253(4) 0.8458(2) 0.7111(3) 0.0446(11) Uani 1 1 d . . .
H24A H 0.4366 0.8645 0.7638 0.067 Uiso 1 1 calc R . .
H24B H 0.3806 0.8728 0.6752 0.067 Uiso 1 1 calc R . .
H24C H 0.4912 0.8409 0.6915 0.067 Uiso 1 1 calc R . .
C25 C 0.2125(3) 0.54583(18) 0.9082(2) 0.0270(8) Uani 1 1 d . . .
C26 C 0.2680(3) 0.49154(18) 0.9277(2) 0.0307(8) Uani 1 1 d . . .
C27 C 0.3516(3) 0.4944(2) 0.9870(2) 0.0383(10) Uani 1 1 d . . .
H27 H 0.3909 0.4580 1.0008 0.046 Uiso 1 1 calc R . .
C28 C 0.3782(3) 0.5493(2) 1.0261(2) 0.0353(9) Uani 1 1 d . . .
H28 H 0.4354 0.5504 1.0667 0.042 Uiso 1 1 calc R . .
C29 C 0.3221(3) 0.6027(2) 1.0064(2) 0.0356(9) Uani 1 1 d . . .
H29 H 0.3406 0.6406 1.0333 0.043 Uiso 1 1 calc R . .
C30 C 0.2386(3) 0.6007(2) 0.9471(2) 0.0332(9) Uani 1 1 d . . .
H30 H 0.1995 0.6372 0.9333 0.040 Uiso 1 1 calc R . .
C31 C 0.2916(5) 0.3839(2) 0.9037(3) 0.0668(17) Uani 1 1 d . . .
H31A H 0.3630 0.3896 0.8952 0.100 Uiso 1 1 calc R . .
H31B H 0.2605 0.3504 0.8697 0.100 Uiso 1 1 calc R . .
H31C H 0.2894 0.3732 0.9591 0.100 Uiso 1 1 calc R . .
C32 C -0.0351(3) 0.47389(18) 0.7680(2) 0.0275(8) Uani 1 1 d . . .
C33 C -0.1233(3) 0.49584(18) 0.7963(2) 0.0312(8) Uani 1 1 d . . .
C34 C -0.1814(3) 0.4538(2) 0.8321(3) 0.0397(10) Uani 1 1 d . . .
H34 H -0.2414 0.4674 0.8520 0.048 Uiso 1 1 calc R . .
C35 C -0.1525(3) 0.3917(2) 0.8392(3) 0.0440(11) Uani 1 1 d . . .
H35 H -0.1929 0.3634 0.8641 0.053 Uiso 1 1 calc R . .
C36 C -0.0663(3) 0.3708(2) 0.8106(3) 0.0411(10) Uani 1 1 d . . .
H36 H -0.0474 0.3282 0.8152 0.049 Uiso 1 1 calc R . .
C37 C -0.0069(3) 0.41282(19) 0.7747(3) 0.0353(9) Uani 1 1 d . . .
H37 H 0.0530 0.3990 0.7550 0.042 Uiso 1 1 calc R . .
C38 C -0.2269(3) 0.5827(2) 0.8214(3) 0.0442(11) Uani 1 1 d . . .
H38A H -0.2908 0.5612 0.8013 0.066 Uiso 1 1 calc R . .
H38B H -0.2340 0.6271 0.8092 0.066 Uiso 1 1 calc R . .
H38C H -0.2121 0.5771 0.8787 0.066 Uiso 1 1 calc R . .
C39 C 0.0520(3) 0.64884(16) 0.7228(2) 0.0244(7) Uani 1 1 d . . .
C40 C 0.0520(3) 0.69025(17) 0.7839(2) 0.0292(8) Uani 1 1 d . . .
H40 H 0.1077 0.6915 0.8256 0.035 Uiso 1 1 calc R . .
C41 C -0.0315(3) 0.73049(18) 0.7837(3) 0.0359(9) Uani 1 1 d . . .
H41 H -0.0327 0.7591 0.8258 0.043 Uiso 1 1 calc R . .
C42 C -0.1116(3) 0.72889(19) 0.7231(3) 0.0399(10) Uani 1 1 d . . .
H42 H -0.1680 0.7563 0.7236 0.048 Uiso 1 1 calc R . .
C43 C -0.1103(3) 0.6876(2) 0.6614(3) 0.0447(11) Uani 1 1 d . . .
H43 H -0.1655 0.6867 0.6192 0.054 Uiso 1 1 calc R . .
C44 C -0.0279(3) 0.6473(2) 0.6616(3) 0.0375(10) Uani 1 1 d . . .
H44 H -0.0267 0.6188 0.6195 0.045 Uiso 1 1 calc R . .
N4 N 0.8127(4) 0.7865(4) 0.4768(3) 0.116(3) Uani 1 1 d . . .
C45 C 0.8955(5) 0.7806(3) 0.4903(4) 0.0727(17) Uani 1 1 d . . .
C46 C 1.0062(5) 0.7692(5) 0.5056(4) 0.115(3) Uani 1 1 d . . .
H46A H 1.0240 0.7511 0.5582 0.172 Uiso 1 1 calc R . .
H46B H 1.0430 0.8085 0.5027 0.172 Uiso 1 1 calc R . .
H46C H 1.0256 0.7404 0.4659 0.172 Uiso 1 1 calc R . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I2 Cu1 66.883(14) . . ?
N2 Cu1 N3 79.79(11) . . ?
N2 Cu1 P1 114.66(8) . . ?
N3 Cu1 P1 118.64(8) . . ?
N2 Cu1 I2 102.85(8) . . ?
N3 Cu1 I2 115.35(8) . . ?
P1 Cu1 I2 117.81(3) . . ?
N2 Cu1 Cu2 156.32(8) . . ?
N3 Cu1 Cu2 100.29(8) . . ?
P1 Cu1 Cu2 86.34(3) . . ?
I2 Cu1 Cu2 55.393(14) . . ?
P2 Cu2 I1 124.72(3) . . ?
P2 Cu2 I2 126.42(3) . . ?
I1 Cu2 I2 108.862(16) . . ?
P2 Cu2 Cu1 94.10(3) . . ?
I1 Cu2 Cu1 117.438(18) . . ?
I2 Cu2 Cu1 57.725(13) . . ?
O1 P1 O3 97.0(2) . . ?
O1 P1 N1 98.35(17) . . ?
O3 P1 N1 99.05(15) . . ?
O1 P1 Cu1 116.47(11) . . ?
O3 P1 Cu1 117.91(11) . . ?
N1 P1 Cu1 123.20(10) . . ?
O7 P2 O5 96.75(13) . . ?
O7 P2 N1 98.05(14) . . ?
O5 P2 N1 105.03(14) . . ?
O7 P2 Cu2 120.44(10) . . ?
O5 P2 Cu2 117.65(10) . . ?
N1 P2 Cu2 115.52(10) . . ?
C11 O1 P1 122.4(2) . . ?
C12 O2 C17 115.8(4) . . ?
C18 O3 P1 123.4(2) . . ?
C19 O4 C24 114.6(3) . . ?
C25 O5 P2 119.8(2) . . ?
C26 O6 C31 117.1(4) . . ?
C32 O7 P2 122.2(2) . . ?
C33 O8 C38 117.3(3) . . ?
C39 N1 P2 122.0(2) . . ?
C39 N1 P1 119.2(2) . . ?
P2 N1 P1 118.71(16) . . ?
C10 N2 C6 118.9(3) . . ?
C10 N2 Cu1 126.3(2) . . ?
C6 N2 Cu1 114.6(2) . . ?
C1 N3 C5 118.3(3) . . ?
C1 N3 Cu1 127.4(2) . . ?
C5 N3 Cu1 114.1(2) . . ?
N3 C1 C2 122.6(4) . . ?
N3 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N3 C5 C4 121.7(3) . . ?
N3 C5 C6 116.0(3) . . ?
C4 C5 C6 122.3(3) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 115.1(3) . . ?
C7 C6 C5 123.5(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C16 C11 O1 119.6(5) . . ?
C16 C11 C12 121.5(4) . . ?
O1 C11 C12 118.7(4) . . ?
O2 C12 C13 125.2(5) . . ?
O2 C12 C11 115.9(4) . . ?
C13 C12 C11 119.0(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 119.8(4) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.1(4) . . ?
C23 C18 O3 122.9(4) . . ?
C19 C18 O3 118.8(4) . . ?
O4 C19 C20 124.3(4) . . ?
O4 C19 C18 115.7(3) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.7(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C18 123.3(5) . . ?
C22 C23 H23 118.4 . . ?
C18 C23 H23 118.4 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.2(4) . . ?
C30 C25 O5 118.9(3) . . ?
C26 C25 O5 119.8(3) . . ?
O6 C26 C27 125.9(4) . . ?
O6 C26 C25 116.0(4) . . ?
C27 C26 C25 118.2(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 119.9(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 121.6(3) . . ?
C37 C32 O7 121.6(3) . . ?
C33 C32 O7 116.8(3) . . ?
O8 C33 C34 125.8(4) . . ?
O8 C33 C32 116.1(3) . . ?
C34 C33 C32 118.0(4) . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.1(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C32 C37 C36 120.0(4) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.8(3) . . ?
C40 C39 N1 120.7(3) . . ?
C44 C39 N1 118.5(3) . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 120.1(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N4 C45 C46 176.6(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 Cu2 2.5410(5) . ?
I2 Cu2 2.5745(5) . ?
I2 Cu1 2.6447(5) . ?
Cu1 N2 2.060(3) . ?
Cu1 N3 2.061(3) . ?
Cu1 P1 2.1684(9) . ?
Cu1 Cu2 2.8768(6) . ?
Cu2 P2 2.1873(9) . ?
P1 O1 1.607(3) . ?
P1 O3 1.609(3) . ?
P1 N1 1.690(3) . ?
P2 O7 1.615(3) . ?
P2 O5 1.631(3) . ?
P2 N1 1.678(3) . ?
O1 C11 1.393(4) . ?
O2 C12 1.359(5) . ?
O2 C17 1.434(8) . ?
O3 C18 1.386(5) . ?
O4 C19 1.371(5) . ?
O4 C24 1.424(5) . ?
O5 C25 1.399(4) . ?
O6 C26 1.356(5) . ?
O6 C31 1.435(6) . ?
O7 C32 1.408(4) . ?
O8 C33 1.361(5) . ?
O8 C38 1.437(4) . ?
N1 C39 1.460(4) . ?
N2 C10 1.340(5) . ?
N2 C6 1.347(4) . ?
N3 C1 1.343(5) . ?
N3 C5 1.347(4) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.480(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.367(7) . ?
C11 C12 1.392(7) . ?
C12 C13 1.390(5) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
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 C23 1.382(6) . ?
C18 C19 1.383(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.376(5) . ?
C25 C26 1.394(5) . ?
C26 C27 1.390(6) . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.367(6) . ?
C32 C33 1.402(5) . ?
C33 C34 1.384(5) . ?
C34 C35 1.390(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.375(5) . ?
C39 C44 1.376(5) . ?
C40 C41 1.400(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N4 C45 1.091(8) . ?
C45 C46 1.465(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
