#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:02:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179649 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510280.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_4510280
loop_
_publ_author_name
'Gupta, Arvind K.'
'Srivastava, Anant Kumar'
'Mahawar, Indra Kumar'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Discrete and Polymeric Cu(II) Complexes Derived from in Situ Generated
 Pyridyl-Functionalized Bis(amido)phosphate Ligands, [PO2(NHPy)2]−
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1701
_journal_paper_doi               10.1021/cg401847w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C53 H65 Cu2 N21 O11 P4'
_chemical_formula_weight         1423.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6307(15)
_cell_length_b                   19.702(2)
_cell_length_c                   15.3466(19)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.51
_cell_volume                     3295.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.512
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+3.4798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5727
_reflns_number_total             8296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound_5.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4510280
#BEGIN Tags that were not found in dictionaries:
_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           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.25504(3) 0.06338(2) 1.05153(2) 0.02705(10) Uani 1 1 d . . . . .
P1 P 0.80358(7) 0.28240(4) 1.14704(5) 0.02549(16) Uani 1 1 d . . . . .
P2 P 1.10726(6) -0.09323(3) 0.58861(4) 0.01987(15) Uani 1 1 d . . . . .
O1 O 0.83967(18) 0.25098(10) 1.23992(13) 0.0305(4) Uani 1 1 d . . . . .
O2 O 1.04685(17) -0.08533(9) 0.48580(12) 0.0221(4) Uani 1 1 d . . . . .
O3 O 1.23493(17) -0.11980(9) 0.62683(12) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.7087(2) 0.23617(12) 1.06318(17) 0.0299(5) Uani 1 1 d . . . . .
H2 H 0.7220 0.2362 1.0101 0.036 Uiso 1 1 calc R U . . .
N3 N 0.9184(2) 0.29489(11) 1.10889(16) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.9329 0.3366 1.0948 0.031 Uiso 1 1 calc R U . . .
N4 N 1.0981(2) -0.01672(12) 0.63332(15) 0.0300(6) Uani 1 1 d . . . . .
H4 H 1.0706 0.0170 0.5939 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6104(3) 0.19704(14) 1.0655(2) 0.0288(6) Uani 1 1 d . . . . .
C22 C 0.5744(3) 0.19208(16) 1.1423(2) 0.0364(7) Uani 1 1 d . . . . .
H22 H 0.6158 0.2171 1.1973 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4775(3) 0.15017(17) 1.1374(2) 0.0380(7) Uani 1 1 d . . . . .
H23 H 0.4544 0.1472 1.1908 0.046 Uiso 1 1 calc R U . . .
N24 N 0.4137(2) 0.11348(13) 1.06312(17) 0.0319(6) Uani 1 1 d . . . . .
C25 C 0.4501(3) 0.11903(17) 0.9889(2) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.4074 0.0934 0.9348 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5450(3) 0.15937(16) 0.9872(2) 0.0363(7) Uani 1 1 d . . . . .
H26 H 0.5662 0.1617 0.9328 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9939(3) 0.24272(13) 1.09785(18) 0.0250(6) Uani 1 1 d . . . . .
C32 C 1.0879(3) 0.25743(15) 1.0644(2) 0.0344(7) Uani 1 1 d . . . . .
H32 H 1.1022 0.3028 1.0500 0.041 Uiso 1 1 calc R U . . .
C33 C 1.1600(3) 0.20541(15) 1.0525(2) 0.0362(7) Uani 1 1 d . . . . .
H33 H 1.2230 0.2165 1.0288 0.043 Uiso 1 1 calc R U . . .
N34 N 1.1473(2) 0.13986(12) 1.07219(16) 0.0286(5) Uani 1 1 d . . . . .
C35 C 1.0576(3) 0.12672(14) 1.10632(19) 0.0277(6) Uani 1 1 d . . . . .
H35 H 1.0472 0.0811 1.1221 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9802(3) 0.17495(14) 1.11986(19) 0.0274(6) Uani 1 1 d . . . . .
H36 H 0.9181 0.1625 1.1438 0.033 Uiso 1 1 calc R U . . .
C41 C 1.1299(3) -0.00191(14) 0.72682(19) 0.0289(6) Uani 1 1 d . . . . .
C42 C 1.1992(3) -0.04524(13) 0.79752(18) 0.0235(5) Uani 1 1 d . . . . .
H42 H 1.2282 -0.0872 0.7827 0.028 Uiso 1 1 calc R U . . .
C43 C 1.2253(2) -0.02664(13) 0.88891(18) 0.0233(5) Uani 1 1 d . . . . .
H43 H 1.2720 -0.0573 0.9356 0.028 Uiso 1 1 calc R U . . .
N44 N 1.1896(2) 0.03177(12) 0.91672(16) 0.0274(5) Uani 1 1 d . . . . .
C45 C 1.1264(4) 0.07374(17) 0.8479(2) 0.0479(10) Uani 1 1 d . . . . .
H45 H 1.1017 0.1162 0.8648 0.057 Uiso 1 1 calc R U . . .
C46 C 1.0950(4) 0.05977(17) 0.7552(2) 0.0511(11) Uani 1 1 d . . . . .
H46 H 1.0497 0.0919 0.7102 0.061 Uiso 1 1 calc R U . . .
N1 N 0.7387(2) 0.35699(11) 1.14178(15) 0.0271(5) Uani 1 1 d D U . . .
H1 H 0.7002 0.3724 1.0853 0.033 Uiso 1 1 calc R U . A 1
C11 C 0.7353(7) 0.4009(4) 1.2155(5) 0.024(3) Uiso 0.541(6) 1 d D U P B 1
C12 C 0.8263(6) 0.4001(3) 1.3055(4) 0.0158(13) Uiso 0.459(6) 1 d D U P B 1
H12 H 0.8927 0.3689 1.3201 0.019 Uiso 0.459(6) 1 calc R U P B 1
C13 C 0.8172(6) 0.4453(4) 1.3720(5) 0.0191(17) Uiso 0.459(6) 1 d D U P B 1
H13 H 0.8800 0.4449 1.4315 0.023 Uiso 0.459(6) 1 calc R U P B 1
N14 N 0.7241(5) 0.4901(2) 1.3570(3) 0.0231(12) Uiso 0.541(6) 1 d D U P B 1
C15 C 0.6426(5) 0.4926(3) 1.2703(3) 0.0293(14) Uiso 0.541(6) 1 d D U P B 1
H15 H 0.5803 0.5263 1.2566 0.035 Uiso 0.541(6) 1 calc R U P B 1
C16 C 0.6430(5) 0.4496(3) 1.1997(4) 0.0292(14) Uiso 0.541(6) 1 d D U P B 1
H16 H 0.5806 0.4531 1.1402 0.035 Uiso 0.541(6) 1 calc R U P B 1
C11' C 0.7520(9) 0.3996(4) 1.2132(5) 0.022(3) Uiso 0.459(6) 1 d D U P B 2
C12' C 0.8001(6) 0.3827(3) 1.3050(4) 0.0302(15) Uiso 0.541(6) 1 d D U P B 2
H12' H 0.8339 0.3389 1.3236 0.036 Uiso 0.541(6) 1 calc R U P B 2
C13' C 0.7988(7) 0.4307(3) 1.3710(5) 0.0306(19) Uiso 0.541(6) 1 d D U P B 2
H13' H 0.8302 0.4176 1.4345 0.037 Uiso 0.541(6) 1 calc R U P B 2
N14' N 0.7570(6) 0.4935(3) 1.3515(4) 0.0225(14) Uiso 0.459(6) 1 d D U P B 2
C15' C 0.7151(7) 0.5093(3) 1.2602(4) 0.0365(18) Uiso 0.459(6) 1 d D U P B 2
H15' H 0.6878 0.5545 1.2435 0.044 Uiso 0.459(6) 1 calc R U P B 2
C16' C 0.7089(6) 0.4648(3) 1.1894(4) 0.0321(17) Uiso 0.459(6) 1 d D U P B 2
H16' H 0.6761 0.4786 1.1261 0.039 Uiso 0.459(6) 1 calc R U P B 2
N5 N 1.0245(2) -0.14517(12) 0.63104(15) 0.0259(5) Uani 1 1 d D U . . .
H5 H 1.0678 -0.1760 0.6704 0.031 Uiso 1 1 calc R U . C 1
C51 C 0.8976(5) -0.1476(3) 0.6141(4) 0.0264(16) Uiso 0.583(10) 1 d D U P D 1
C52 C 0.8452(6) -0.1961(4) 0.6535(5) 0.0263(19) Uiso 0.583(10) 1 d D U P D 1
H52 H 0.8945 -0.2311 0.6908 0.032 Uiso 0.583(10) 1 calc R U P D 1
C53 C 0.7215(6) -0.1938(4) 0.6389(5) 0.0382(18) Uiso 0.583(10) 1 d D U P D 1
H53 H 0.6883 -0.2279 0.6671 0.046 Uiso 0.583(10) 1 calc R U P D 1
N54 N 0.6445(5) -0.1461(3) 0.5870(4) 0.0392(14) Uiso 0.583(10) 1 d D U P D 1
C55 C 0.6959(5) -0.0997(3) 0.5475(4) 0.0382(16) Uiso 0.583(10) 1 d D U P D 1
H55 H 0.6437 -0.0663 0.5090 0.046 Uiso 0.583(10) 1 calc R U P D 1
C56 C 0.8191(5) -0.0974(3) 0.5590(4) 0.0297(13) Uiso 0.583(10) 1 d D U P D 1
H56 H 0.8502 -0.0627 0.5304 0.036 Uiso 0.583(10) 1 calc R U P D 1
C51' C 0.9037(6) -0.1316(4) 0.6224(6) 0.022(2) Uiso 0.417(10) 1 d D U P D 2
C52' C 0.8409(8) -0.1825(6) 0.6511(8) 0.033(3) Uiso 0.417(10) 1 d D U P D 2
H52' H 0.8821 -0.2232 0.6774 0.040 Uiso 0.417(10) 1 calc R U P D 2
C53' C 0.7190(8) -0.1738(5) 0.6413(7) 0.036(2) Uiso 0.417(10) 1 d D U P D 2
H53' H 0.6787 -0.2092 0.6615 0.043 Uiso 0.417(10) 1 calc R U P D 2
N54' N 0.6556(7) -0.1181(5) 0.6051(6) 0.045(2) Uiso 0.417(10) 1 d D U P D 2
C55' C 0.7159(7) -0.0696(5) 0.5773(6) 0.042(2) Uiso 0.417(10) 1 d D U P D 2
H55' H 0.6715 -0.0300 0.5498 0.050 Uiso 0.417(10) 1 calc R U P D 2
C56' C 0.8386(7) -0.0730(4) 0.5856(6) 0.0309(19) Uiso 0.417(10) 1 d D U P D 2
H56' H 0.8770 -0.0362 0.5666 0.037 Uiso 0.417(10) 1 calc R U P D 2
O1S O 0.4935(9) 0.3002(4) 0.2736(5) 0.120(3) Uani 0.5 1 d . U P . .
C1S C 0.4814(12) 0.3630(7) 0.2571(9) 0.111(4) Uani 0.5 1 d D U P E .
H1S H 0.5385 0.3923 0.2999 0.133 Uiso 0.5 1 calc R U P . .
N1S N 0.4028(10) 0.3894(5) 0.1911(7) 0.123(4) Uani 0.5 1 d D U P . .
C2S C 0.3959(10) 0.4622(6) 0.1745(10) 0.117(5) Uani 0.5 1 d D U P E .
H2S1 H 0.3266 0.4722 0.1176 0.175 Uiso 0.5 1 calc R U P . .
H2S2 H 0.4721 0.4779 0.1674 0.175 Uiso 0.5 1 calc R U P . .
H2S3 H 0.3843 0.4855 0.2272 0.175 Uiso 0.5 1 calc R U P . .
C3S C 0.398(2) 0.3432(12) 0.1086(14) 0.116(10) Uiso 0.257(11) 1 d D U P E 1
H3S1 H 0.3353 0.3602 0.0517 0.174 Uiso 0.257(11) 1 calc R U P E 1
H3S2 H 0.3769 0.2968 0.1208 0.174 Uiso 0.257(11) 1 calc R U P E 1
H3S3 H 0.4780 0.3432 0.1008 0.174 Uiso 0.257(11) 1 calc R U P E 1
C4S C 0.286(2) 0.3537(15) 0.149(2) 0.143(13) Uiso 0.243(11) 1 d D U P E 2
H4S1 H 0.2324 0.3803 0.0970 0.215 Uiso 0.243(11) 1 calc R U P E 2
H4S2 H 0.2473 0.3476 0.1958 0.215 Uiso 0.243(11) 1 calc R U P E 2
H4S3 H 0.3016 0.3092 0.1267 0.215 Uiso 0.243(11) 1 calc R U P E 2
O2S O 0.4010(2) 0.59252(13) 0.03387(15) 0.0360(5) Uani 1 1 d D . . . .
H2A H 0.363(3) 0.6001(18) 0.070(2) 0.043(10) Uiso 1 1 d D . . . .
H2B H 0.467(3) 0.614(2) 0.052(3) 0.084(16) Uiso 1 1 d D . . . .
O3S O 0.2848(3) 0.74719(12) 0.61478(18) 0.0443(6) Uani 1 1 d D . . . .
H3A H 0.276(5) 0.7886(13) 0.618(4) 0.105(14) Uiso 1 1 d D . . . .
H3B H 0.240(4) 0.733(3) 0.642(3) 0.105(14) Uiso 1 1 d D . . . .
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'
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
N14 Cu1 N44 114.17(15) 2_747 .
N14 Cu1 N24 114.13(17) 2_747 1_655
N44 Cu1 N24 104.02(10) . 1_655
N14 Cu1 N34 110.98(17) 2_747 .
N44 Cu1 N34 110.43(9) . .
N24 Cu1 N34 102.29(10) 1_655 .
N44 Cu1 N14' 115.60(17) . 2_747
N24 Cu1 N14' 123.00(19) 1_655 2_747
N34 Cu1 N14' 100.32(19) . 2_747
O1 P1 N1 113.23(12) . .
O1 P1 N2 114.24(12) . .
N1 P1 N2 106.60(13) . .
O1 P1 N3 114.33(12) . .
N1 P1 N3 105.29(12) . .
N2 P1 N3 102.08(13) . .
O3 P2 O2 119.32(11) . .
O3 P2 N4 110.64(12) . .
O2 P2 N4 105.36(11) . .
O3 P2 N5 105.09(11) . .
O2 P2 N5 110.48(11) . .
N4 P2 N5 105.17(12) . .
C21 N2 P1 128.3(2) . .
C21 N2 H2 115.9 . .
P1 N2 H2 115.9 . .
C31 N3 P1 123.49(19) . .
C31 N3 H3 118.3 . .
P1 N3 H3 118.3 . .
C41 N4 P2 125.66(19) . .
C41 N4 H4 117.2 . .
P2 N4 H4 117.2 . .
C22 C21 N2 123.8(3) . .
C22 C21 C26 117.5(3) . .
N2 C21 C26 118.7(3) . .
C23 C22 C21 118.6(3) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N24 C23 C22 125.0(3) . .
N24 C23 H23 117.5 . .
C22 C23 H23 117.5 . .
C23 N24 C25 115.5(3) . .
C23 N24 Cu1 123.5(2) . 1_455
C25 N24 Cu1 120.3(2) . 1_455
N24 C25 C26 123.8(3) . .
N24 C25 H25 118.1 . .
C26 C25 H25 118.1 . .
C25 C26 C21 119.6(3) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
C32 C31 C36 117.3(3) . .
C32 C31 N3 119.9(2) . .
C36 C31 N3 122.8(3) . .
C33 C32 C31 119.2(3) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
N34 C33 C32 124.4(3) . .
N34 C33 H33 117.8 . .
C32 C33 H33 117.8 . .
C35 N34 C33 115.6(2) . .
C35 N34 Cu1 121.09(18) . .
C33 N34 Cu1 123.3(2) . .
N34 C35 C36 124.3(3) . .
N34 C35 H35 117.8 . .
C36 C35 H35 117.8 . .
C35 C36 C31 119.1(3) . .
C35 C36 H36 120.4 . .
C31 C36 H36 120.4 . .
N4 C41 C42 123.4(2) . .
N4 C41 C46 120.3(3) . .
C42 C41 C46 116.2(3) . .
C43 C42 C41 119.4(2) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
N44 C43 C42 124.7(2) . .
N44 C43 H43 117.7 . .
C42 C43 H43 117.7 . .
C45 N44 C43 115.1(2) . .
C45 N44 Cu1 121.29(19) . .
C43 N44 Cu1 122.50(19) . .
N44 C45 C46 124.7(3) . .
N44 C45 H45 117.7 . .
C46 C45 H45 117.7 . .
C45 C46 C41 119.8(3) . .
C45 C46 H46 120.1 . .
C41 C46 H46 120.1 . .
C11' N1 P1 126.7(4) . .
C11 N1 P1 129.7(3) . .
C11 N1 H1 115.1 . .
P1 N1 H1 115.1 . .
C16 C11 C12 116.5(5) . .
C16 C11 N1 120.5(5) . .
C12 C11 N1 123.0(6) . .
C13 C12 C11 119.1(6) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
N14 C13 C12 123.8(6) . .
N14 C13 H13 118.1 . .
C12 C13 H13 118.1 . .
C15 N14 C13 116.2(5) . .
C15 N14 Cu1 123.3(4) . 2_757
C13 N14 Cu1 117.6(4) . 2_757
N14 C15 C16 124.3(5) . .
N14 C15 H15 117.9 . .
C16 C15 H15 117.9 . .
C15 C16 C11 120.0(5) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
N1 C11' C12' 125.3(7) . .
N1 C11' C16' 115.9(6) . .
C12' C11' C16' 118.8(6) . .
C11' C12' C13' 118.8(6) . .
C11' C12' H12' 120.6 . .
C13' C12' H12' 120.6 . .
N14' C13' C12' 124.6(6) . .
N14' C13' H13' 117.7 . .
C12' C13' H13' 117.7 . .
C13' N14' C15' 114.9(6) . .
C13' N14' Cu1 124.9(4) . 2_757
C15' N14' Cu1 120.2(4) . 2_757
N14' C15' C16' 124.9(6) . .
N14' C15' H15' 117.5 . .
C16' C15' H15' 117.5 . .
C15' C16' C11' 117.9(6) . .
C15' C16' H16' 121.1 . .
C11' C16' H16' 121.1 . .
C51' N5 P2 122.7(4) . .
C51 N5 P2 130.8(3) . .
C51 N5 H5 114.6 . .
P2 N5 H5 114.6 . .
C52 C51 N5 122.5(5) . .
C52 C51 C56 117.1(5) . .
N5 C51 C56 120.3(5) . .
C53 C52 C51 120.1(6) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
N54 C53 C52 124.0(6) . .
N54 C53 H53 118.0 . .
C52 C53 H53 118.0 . .
C55 N54 C53 115.5(5) . .
N54 C55 C56 124.7(5) . .
N54 C55 H55 117.7 . .
C56 C55 H55 117.7 . .
C55 C56 C51 118.6(5) . .
C55 C56 H56 120.7 . .
C51 C56 H56 120.7 . .
C56' C51' N5 126.1(6) . .
C56' C51' C52' 116.9(7) . .
N5 C51' C52' 116.9(6) . .
C53' C52' C51' 120.4(9) . .
C53' C52' H52' 119.8 . .
C51' C52' H52' 119.8 . .
N54' C53' C52' 123.0(8) . .
N54' C53' H53' 118.5 . .
C52' C53' H53' 118.5 . .
C53' N54' C55' 116.5(7) . .
N54' C55' C56' 124.9(7) . .
N54' C55' H55' 117.6 . .
C56' C55' H55' 117.6 . .
C51' C56' C55' 118.4(7) . .
C51' C56' H56' 120.8 . .
C55' C56' H56' 120.8 . .
N1S C1S O1S 125.8(14) . .
N1S C1S H1S 117.1 . .
O1S C1S H1S 117.1 . .
C1S N1S C2S 123.1(11) . .
C1S N1S C4S 118.1(15) . .
C2S N1S C4S 114.3(14) . .
C1S N1S C3S 103.5(13) . .
C2S N1S C3S 117.0(13) . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C4S H4S1 109.5 . .
N1S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N1S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
H2A O2S H2B 109(4) . .
H3A O3S H3B 101(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N14 1.970(5) 2_747
Cu1 N44 2.037(2) .
Cu1 N24 2.045(3) 1_655
Cu1 N34 2.054(2) .
Cu1 N14' 2.068(6) 2_747
P1 O1 1.474(2) .
P1 N1 1.641(2) .
P1 N2 1.647(3) .
P1 N3 1.653(2) .
P2 O3 1.4884(19) .
P2 O2 1.4947(18) .
P2 N4 1.675(2) .
P2 N5 1.684(2) .
N2 C21 1.390(4) .
N2 H2 0.8800 .
N3 C31 1.400(3) .
N3 H3 0.8800 .
N4 C41 1.382(3) .
N4 H4 0.8800 .
C21 C22 1.385(4) .
C21 C26 1.392(4) .
C22 C23 1.378(4) .
C22 H22 0.9500 .
C23 N24 1.335(4) .
C23 H23 0.9500 .
N24 C25 1.351(4) .
N24 Cu1 2.045(3) 1_455
C25 C26 1.368(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.391(4) .
C31 C36 1.400(4) .
C32 C33 1.376(4) .
C32 H32 0.9500 .
C33 N34 1.346(4) .
C33 H33 0.9500 .
N34 C35 1.345(4) .
C35 C36 1.374(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.395(4) .
C41 C46 1.398(4) .
C42 C43 1.377(4) .
C42 H42 0.9500 .
C43 N44 1.343(3) .
C43 H43 0.9500 .
N44 C45 1.341(4) .
C45 C46 1.368(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
N1 C11' 1.347(7) .
N1 C11 1.436(7) .
N1 H1 0.8800 .
C11 C16 1.396(8) .
C11 C12 1.417(8) .
C12 C13 1.387(7) .
C12 H12 0.9500 .
C13 N14 1.352(7) .
C13 H13 0.9500 .
N14 C15 1.338(6) .
N14 Cu1 1.970(5) 2_757
C15 C16 1.377(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C11' C12' 1.364(8) .
C11' C16' 1.381(9) .
C12' C13' 1.389(8) .
C12' H12' 0.9500 .
C13' N14' 1.324(8) .
C13' H13' 0.9500 .
N14' C15' 1.349(7) .
N14' Cu1 2.068(6) 2_757
C15' C16' 1.378(8) .
C15' H15' 0.9500 .
C16' H16' 0.9500 .
N5 C51' 1.390(7) .
N5 C51 1.408(6) .
N5 H5 0.8800 .
C51 C52 1.381(8) .
C51 C56 1.410(7) .
C52 C53 1.378(7) .
C52 H52 0.9500 .
C53 N54 1.350(8) .
C53 H53 0.9500 .
N54 C55 1.346(7) .
C55 C56 1.383(7) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C51' C56' 1.387(9) .
C51' C52' 1.400(10) .
C52' C53' 1.383(10) .
C52' H52' 0.9500 .
C53' N54' 1.332(9) .
C53' H53' 0.9500 .
N54' C55' 1.339(9) .
C55' C56' 1.389(9) .
C55' H55' 0.9500 .
C56' H56' 0.9500 .
O1S C1S 1.262(13) .
C1S N1S 1.218(13) .
C1S H1S 0.9500 .
N1S C2S 1.454(12) .
N1S C4S 1.461(17) .
N1S C3S 1.545(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
O2S H2A 0.84(2) .
O2S H2B 0.84(2) .
O3S H3A 0.83(2) .
O3S H3B 0.83(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3S 0.88 1.90 2.767(4) 166.7 2_646
N3 H3 O2 0.88 2.04 2.873(3) 157.8 2_756
N4 H4 O2 0.88 2.00 2.842(3) 159.1 3_756
N1 H1 O2S 0.88 1.92 2.800(3) 173.1 3_666
N5 H5 O1 0.88 2.05 2.929(3) 176.8 3_757
O2S H2A O3 0.84(2) 2.01(2) 2.824(3) 166(3) 4_465
O2S H2B N54 0.84(2) 2.04(3) 2.861(5) 166(5) 4_565
O2S H2B N54' 0.84(2) 2.05(3) 2.822(8) 151(5) 4_565
O3S H3A O3 0.83(2) 1.88(3) 2.704(3) 173(5) 1_465
O3S H3B O1 0.83(2) 2.33(4) 3.054(3) 147(5) 3_667
