#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318541.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_4318541
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Arunachalampillai Athimoolam'
'S. G. Srivatsan'
'P. Shanmuga Sundaram'
'Sandeep Verma'
'Alexander Steiner'
'Stefano Zacchini'
'Raymond Butcher'
_publ_section_title
;
 Pyrazolylcyclotriphosphazene Containing Pendant Polymers: Synthesis,
 Characterization, and Phosphate Ester Hydrolysis Using a Cu(II)-Metalated
 Cross-Linked Polymeric Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5173
_journal_paper_doi               10.1021/ic011159v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C34 H44 Cl6 Cu N13 O2 P3'
_chemical_formula_weight         1035.97
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.707(4)
_cell_angle_beta                 101.508(4)
_cell_angle_gamma                98.858(4)
_cell_formula_units_Z            2
_cell_length_a                   12.387(3)
_cell_length_b                   13.374(3)
_cell_length_c                   14.833(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2328.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11765
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.963
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0791P)²+3.5913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                6868
_reflns_number_total             8059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011159v_3.cif
_cod_data_source_block           vc4m
_cod_original_cell_volume        2328.3(10)
_cod_database_code               4318541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85574(3) 0.60617(3) 0.28369(3) 0.02932(14) Uani 1 1 d . . .
Cl1 Cl 1.04330(7) 0.64542(8) 0.33869(7) 0.0459(3) Uani 1 1 d . . .
Cl2 Cl 0.70994(9) 0.49519(8) 0.17801(7) 0.0535(3) Uani 1 1 d . . .
P1 P 0.73641(7) 0.80397(6) 0.28455(6) 0.0255(2) Uani 1 1 d . . .
N1 N 0.7856(2) 0.7381(2) 0.35750(19) 0.0274(6) Uani 1 1 d . . .
P2 P 0.52318(7) 0.72853(6) 0.29851(6) 0.0264(2) Uani 1 1 d . . .
N2 N 0.6056(2) 0.7853(2) 0.24622(19) 0.0284(6) Uani 1 1 d . . .
P3 P 0.70729(7) 0.69701(6) 0.42228(6) 0.0266(2) Uani 1 1 d . . .
N3 N 0.5771(2) 0.6882(2) 0.38872(19) 0.0305(6) Uani 1 1 d . . .
N4 N 0.8003(2) 0.7782(2) 0.19485(19) 0.0282(6) Uani 1 1 d . . .
N5 N 0.8589(2) 0.6989(2) 0.19033(19) 0.0300(6) Uani 1 1 d . . .
C1 C 0.7944(3) 0.8190(3) 0.1151(2) 0.0347(8) Uani 1 1 d . . .
C2 C 0.8514(3) 0.7651(3) 0.0604(3) 0.0393(9) Uani 1 1 d . . .
H2 H 0.8627 0.7756 0.0010 0.047 Uiso 1 1 calc R . .
C3 C 0.8902(3) 0.6908(3) 0.1092(2) 0.0351(8) Uani 1 1 d . . .
C4 C 0.7349(4) 0.9060(3) 0.1004(3) 0.0484(10) Uani 1 1 d . . .
H4A H 0.7026 0.9260 0.1543 0.073 Uiso 1 1 calc R . .
H4B H 0.6747 0.8838 0.0430 0.073 Uiso 1 1 calc R . .
H4C H 0.7882 0.9652 0.0941 0.073 Uiso 1 1 calc R . .
C5 C 0.9546(3) 0.6097(3) 0.0815(3) 0.0459(10) Uani 1 1 d . . .
H5A H 0.9679 0.5702 0.1312 0.069 Uiso 1 1 calc R . .
H5B H 1.0268 0.6426 0.0722 0.069 Uiso 1 1 calc R . .
H5C H 0.9115 0.5630 0.0229 0.069 Uiso 1 1 calc R . .
N6 N 0.7864(2) 0.9307(2) 0.3263(2) 0.0282(6) Uani 1 1 d . . .
N7 N 0.7147(2) 0.9847(2) 0.3673(2) 0.0342(7) Uani 1 1 d . . .
C6 C 0.8981(3) 0.9823(3) 0.3596(3) 0.0348(8) Uani 1 1 d . . .
C7 C 0.8955(3) 1.0714(3) 0.4184(3) 0.0410(9) Uani 1 1 d . . .
H7 H 0.9580 1.1245 0.4510 0.049 Uiso 1 1 calc R . .
C8 C 0.7814(3) 1.0698(3) 0.4214(3) 0.0406(9) Uani 1 1 d . . .
C9 C 0.9941(3) 0.9406(3) 0.3326(3) 0.0475(10) Uani 1 1 d . . .
H9A H 0.9660 0.8741 0.2882 0.071 Uiso 1 1 calc R . .
H9B H 1.0447 0.9307 0.3887 0.071 Uiso 1 1 calc R . .
H9C H 1.0349 0.9895 0.3029 0.071 Uiso 1 1 calc R . .
C10 C 0.7339(4) 1.1483(4) 0.4762(4) 0.0678(15) Uani 1 1 d . . .
H10A H 0.6522 1.1259 0.4640 0.102 Uiso 1 1 calc R . .
H10B H 0.7512 1.2147 0.4574 0.102 Uiso 1 1 calc R . .
H10C H 0.7668 1.1562 0.5434 0.102 Uiso 1 1 calc R . .
N8 N 0.7432(2) 0.5830(2) 0.4358(2) 0.0323(6) Uani 1 1 d . . .
N9 N 0.8183(2) 0.5436(2) 0.3891(2) 0.0327(6) Uani 1 1 d . . .
C11 C 0.7190(3) 0.5239(3) 0.5002(2) 0.0365(8) Uani 1 1 d . . .
C12 C 0.7779(3) 0.4473(3) 0.4920(3) 0.0427(9) Uani 1 1 d . . .
H12 H 0.7786 0.3938 0.5268 0.051 Uiso 1 1 calc R . .
C13 C 0.8383(3) 0.4613(3) 0.4222(3) 0.0392(9) Uani 1 1 d . . .
C14 C 0.6445(4) 0.5515(3) 0.5647(3) 0.0463(10) Uani 1 1 d . . .
H14A H 0.6152 0.6126 0.5509 0.069 Uiso 1 1 calc R . .
H14B H 0.6877 0.5664 0.6301 0.069 Uiso 1 1 calc R . .
H14C H 0.5818 0.4934 0.5554 0.069 Uiso 1 1 calc R . .
C15 C 0.9127(4) 0.3951(3) 0.3854(3) 0.0548(11) Uani 1 1 d . . .
H15A H 0.9427 0.4242 0.3370 0.082 Uiso 1 1 calc R . .
H15B H 0.8695 0.3250 0.3581 0.082 Uiso 1 1 calc R . .
H15C H 0.9749 0.3926 0.4369 0.082 Uiso 1 1 calc R . .
N10 N 0.7475(2) 0.7653(2) 0.53375(19) 0.0306(6) Uani 1 1 d . . .
N11 N 0.8489(2) 0.7520(2) 0.5857(2) 0.0357(7) Uani 1 1 d . . .
C16 C 0.6948(3) 0.8268(3) 0.5878(3) 0.0420(9) Uani 1 1 d . . .
C17 C 0.7647(3) 0.8510(4) 0.6753(3) 0.0501(11) Uani 1 1 d . . .
H17 H 0.7525 0.8925 0.7295 0.060 Uiso 1 1 calc R . .
C18 C 0.8572(3) 0.8039(3) 0.6710(3) 0.0384(9) Uani 1 1 d . . .
C19 C 0.5882(4) 0.8601(4) 0.5523(3) 0.0637(14) Uani 1 1 d . . .
H19A H 0.5597 0.8293 0.4853 0.096 Uiso 1 1 calc R . .
H19B H 0.6017 0.9357 0.5612 0.096 Uiso 1 1 calc R . .
H19C H 0.5327 0.8374 0.5871 0.096 Uiso 1 1 calc R . .
C20 C 0.9571(3) 0.8075(3) 0.7484(3) 0.0487(10) Uani 1 1 d . . .
H20A H 1.0088 0.7678 0.7236 0.073 Uiso 1 1 calc R . .
H20B H 0.9322 0.7775 0.7985 0.073 Uiso 1 1 calc R . .
H20C H 0.9956 0.8794 0.7738 0.073 Uiso 1 1 calc R . .
N12 N 0.4336(2) 0.6331(2) 0.21768(19) 0.0290(6) Uani 1 1 d . . .
N13 N 0.3483(2) 0.5812(2) 0.2509(2) 0.0340(7) Uani 1 1 d . . .
C21 C 0.4209(3) 0.5965(3) 0.1222(2) 0.0325(7) Uani 1 1 d . . .
C22 C 0.3266(3) 0.5213(3) 0.0961(3) 0.0396(9) Uani 1 1 d . . .
H22 H 0.2947 0.4809 0.0347 0.047 Uiso 1 1 calc R . .
C23 C 0.2852(3) 0.5146(3) 0.1774(3) 0.0362(8) Uani 1 1 d . . .
C24 C 0.4980(3) 0.6345(3) 0.0646(3) 0.0411(9) Uani 1 1 d . . .
H24A H 0.5586 0.6894 0.1046 0.062 Uiso 1 1 calc R . .
H24B H 0.4560 0.6617 0.0140 0.062 Uiso 1 1 calc R . .
H24C H 0.5301 0.5773 0.0373 0.062 Uiso 1 1 calc R . .
C25 C 0.1835(3) 0.4433(3) 0.1879(3) 0.0472(10) Uani 1 1 d . . .
H25A H 0.1771 0.4576 0.2534 0.071 Uiso 1 1 calc R . .
H25B H 0.1916 0.3713 0.1701 0.071 Uiso 1 1 calc R . .
H25C H 0.1159 0.4547 0.1470 0.071 Uiso 1 1 calc R . .
O1 O 0.44356(19) 0.80083(18) 0.33401(16) 0.0331(5) Uani 1 1 d . . .
C26 C 0.3698(3) 0.8396(3) 0.2710(2) 0.0327(8) Uani 1 1 d . . .
C27 C 0.2565(3) 0.7964(3) 0.2529(3) 0.0372(8) Uani 1 1 d . . .
H27 H 0.2309 0.7403 0.2799 0.045 Uiso 1 1 calc R . .
C28 C 0.1819(3) 0.8379(3) 0.1941(3) 0.0410(9) Uani 1 1 d . . .
H28 H 0.1038 0.8096 0.1806 0.049 Uiso 1 1 calc R . .
C29 C 0.2186(3) 0.9195(3) 0.1546(3) 0.0405(9) Uani 1 1 d . . .
C30 C 0.3331(3) 0.9611(3) 0.1740(3) 0.0423(9) Uani 1 1 d . . .
H30 H 0.3587 1.0174 0.1473 0.051 Uiso 1 1 calc R . .
C31 C 0.4098(3) 0.9209(3) 0.2321(3) 0.0385(8) Uani 1 1 d . . .
H31 H 0.4880 0.9484 0.2448 0.046 Uiso 1 1 calc R . .
C32 C 0.1348(4) 0.9649(4) 0.0971(3) 0.0520(10) Uani 1 1 d . . .
H32 H 0.0592 0.9282 0.0798 0.062 Uiso 1 1 calc R . .
O2 O 0.1546(3) 1.0448(3) 0.0704(2) 0.0620(8) Uani 1 1 d . . .
C33 C 0.4825(12) 0.3565(11) 0.2245(11) 0.067(4) Uani 0.517(17) 1 d PDU A 1
H33A H 0.4406 0.4084 0.2485 0.080 Uiso 0.517(17) 1 calc PR A 1
H33B H 0.5388 0.3909 0.1949 0.080 Uiso 0.517(17) 1 calc PR A 1
Cl3 Cl 0.5490(3) 0.3069(6) 0.3158(3) 0.094(2) Uani 0.517(17) 1 d PDU A 1
Cl4 Cl 0.3936(11) 0.2590(8) 0.1449(8) 0.139(4) Uani 0.517(17) 1 d PDU A 1
C33' C 0.4918(17) 0.3179(17) 0.2327(16) 0.121(9) Uani 0.483(17) 1 d PDU A 2
H33C H 0.5407 0.3665 0.2075 0.145 Uiso 0.483(17) 1 calc PR A 2
H33D H 0.4651 0.3596 0.2825 0.145 Uiso 0.483(17) 1 calc PR A 2
Cl3' Cl 0.5725(12) 0.2387(18) 0.2839(9) 0.226(9) Uani 0.483(17) 1 d PDU A 2
Cl4' Cl 0.3753(6) 0.2559(4) 0.1423(4) 0.0635(17) Uani 0.483(17) 1 d PDU A 2
C34 C 0.2731(6) 0.7435(6) 0.9650(5) 0.075(2) Uani 0.756(10) 1 d PDU B 1
H34A H 0.2908 0.7498 1.0341 0.090 Uiso 0.756(10) 1 calc PR B 1
H34B H 0.2914 0.6775 0.9370 0.090 Uiso 0.756(10) 1 calc PR B 1
Cl5 Cl 0.1293(4) 0.7372(6) 0.9266(3) 0.135(2) Uani 0.756(10) 1 d PDU B 1
Cl6 Cl 0.3585(6) 0.8434(5) 0.9388(6) 0.180(3) Uani 0.756(10) 1 d PDU B 1
C34' C 0.2805(18) 0.838(2) 0.8613(19) 0.24(3) Uani 0.244(10) 1 d PDU B 2
H34C H 0.2917 0.7865 0.8094 0.284 Uiso 0.244(10) 1 calc PR B 2
H34D H 0.2624 0.8995 0.8370 0.284 Uiso 0.244(10) 1 calc PR B 2
Cl5' Cl 0.1753(13) 0.7853(12) 0.9127(11) 0.117(5) Uani 0.244(10) 1 d PDU B 2
Cl6' Cl 0.3991(16) 0.8719(18) 0.9552(9) 0.197(11) Uani 0.244(10) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N9 Cu1 N5 161.08(12) . . ?
N9 Cu1 Cl1 97.40(9) . . ?
N5 Cu1 Cl1 93.13(8) . . ?
N9 Cu1 Cl2 91.53(8) . . ?
N5 Cu1 Cl2 88.64(8) . . ?
Cl1 Cu1 Cl2 145.34(5) . . ?
N9 Cu1 N1 81.03(11) . . ?
N5 Cu1 N1 80.93(11) . . ?
Cl1 Cu1 N1 106.49(7) . . ?
Cl2 Cu1 N1 107.96(8) . . ?
N2 P1 N1 118.59(14) . . ?
N2 P1 N6 109.33(14) . . ?
N1 P1 N6 110.78(14) . . ?
N2 P1 N4 110.35(14) . . ?
N1 P1 N4 104.11(14) . . ?
N6 P1 N4 102.37(14) . . ?
P1 N1 P3 117.80(17) . . ?
P1 N1 Cu1 110.60(14) . . ?
P3 N1 Cu1 110.93(14) . . ?
N2 P2 O1 111.51(14) . . ?
N2 P2 N3 117.77(15) . . ?
O1 P2 N3 104.59(14) . . ?
N2 P2 N12 107.16(14) . . ?
O1 P2 N12 103.27(14) . . ?
N3 P2 N12 111.62(15) . . ?
P1 N2 P2 120.72(18) . . ?
N3 P3 N1 118.15(15) . . ?
N3 P3 N10 107.81(15) . . ?
N1 P3 N10 112.09(14) . . ?
N3 P3 N8 112.72(15) . . ?
N1 P3 N8 103.51(15) . . ?
N10 P3 N8 101.30(15) . . ?
P3 N3 P2 122.04(18) . . ?
N5 N4 C1 110.4(3) . . ?
N5 N4 P1 119.8(2) . . ?
C1 N4 P1 129.4(2) . . ?
C3 N5 N4 106.3(3) . . ?
C3 N5 Cu1 132.9(3) . . ?
N4 N5 Cu1 119.5(2) . . ?
C2 C1 N4 106.4(3) . . ?
C2 C1 C4 131.4(3) . . ?
N4 C1 C4 122.2(3) . . ?
C1 C2 C3 106.9(3) . . ?
N5 C3 C2 109.9(3) . . ?
N5 C3 C5 120.0(3) . . ?
C2 C3 C5 130.0(3) . . ?
N7 N6 C6 111.1(3) . . ?
N7 N6 P1 115.3(2) . . ?
C6 N6 P1 128.5(2) . . ?
C8 N7 N6 104.6(3) . . ?
C7 C6 N6 105.9(3) . . ?
C7 C6 C9 130.7(3) . . ?
N6 C6 C9 123.4(3) . . ?
C6 C7 C8 106.7(3) . . ?
N7 C8 C7 111.7(3) . . ?
N7 C8 C10 120.3(4) . . ?
C7 C8 C10 128.1(3) . . ?
N9 N8 C11 110.2(3) . . ?
N9 N8 P3 120.9(2) . . ?
C11 N8 P3 128.3(3) . . ?
C13 N9 N8 106.2(3) . . ?
C13 N9 Cu1 135.0(3) . . ?
N8 N9 Cu1 118.3(2) . . ?
C12 C11 N8 106.1(3) . . ?
C12 C11 C14 131.7(4) . . ?
N8 C11 C14 122.2(3) . . ?
C11 C12 C13 107.4(3) . . ?
N9 C13 C12 110.1(4) . . ?
N9 C13 C15 121.8(4) . . ?
C12 C13 C15 128.1(4) . . ?
C16 N10 N11 111.7(3) . . ?
C16 N10 P3 132.3(3) . . ?
N11 N10 P3 115.7(2) . . ?
C18 N11 N10 104.8(3) . . ?
C17 C16 N10 104.5(3) . . ?
C17 C16 C19 130.3(4) . . ?
N10 C16 C19 125.1(3) . . ?
C16 C17 C18 108.0(3) . . ?
N11 C18 C17 111.0(3) . . ?
N11 C18 C20 120.5(4) . . ?
C17 C18 C20 128.4(3) . . ?
C21 N12 N13 111.1(3) . . ?
C21 N12 P2 134.4(2) . . ?
N13 N12 P2 114.3(2) . . ?
C23 N13 N12 105.0(3) . . ?
C22 C21 N12 105.3(3) . . ?
C22 C21 C24 129.6(3) . . ?
N12 C21 C24 125.1(3) . . ?
C21 C22 C23 107.2(3) . . ?
N13 C23 C22 111.4(3) . . ?
N13 C23 C25 119.6(3) . . ?
C22 C23 C25 129.0(3) . . ?
C26 O1 P2 121.1(2) . . ?
C31 C26 C27 122.5(4) . . ?
C31 C26 O1 120.2(3) . . ?
C27 C26 O1 117.3(3) . . ?
C28 C27 C26 117.7(3) . . ?
C29 C28 C27 121.4(3) . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 C32 119.1(4) . . ?
C30 C29 C32 121.4(4) . . ?
C31 C30 C29 120.5(4) . . ?
C30 C31 C26 118.4(3) . . ?
O2 C32 C29 125.3(4) . . ?
Cl4 C33 Cl3 108.7(8) . . ?
Cl3' C33' Cl4' 116.3(10) . . ?
Cl6 C34 Cl5 115.5(5) . . ?
Cl6' C34' Cl5' 102.7(15) . . ?
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 N9 1.993(3) . ?
Cu1 N5 2.010(3) . ?
Cu1 Cl1 2.2501(11) . ?
Cu1 Cl2 2.2764(10) . ?
Cu1 N1 2.295(3) . ?
P1 N2 1.572(3) . ?
P1 N1 1.594(3) . ?
P1 N6 1.677(3) . ?
P1 N4 1.693(3) . ?
N1 P3 1.598(3) . ?
P2 N2 1.580(3) . ?
P2 O1 1.586(2) . ?
P2 N3 1.590(3) . ?
P2 N12 1.678(3) . ?
P3 N3 1.569(3) . ?
P3 N10 1.684(3) . ?
P3 N8 1.685(3) . ?
N4 N5 1.375(4) . ?
N4 C1 1.378(4) . ?
N5 C3 1.329(5) . ?
C1 C2 1.365(5) . ?
C1 C4 1.493(5) . ?
C2 C3 1.411(6) . ?
C3 C5 1.494(5) . ?
N6 N7 1.395(4) . ?
N6 C6 1.397(4) . ?
N7 C8 1.326(5) . ?
C6 C7 1.362(5) . ?
C6 C9 1.485(5) . ?
C7 C8 1.420(5) . ?
C8 C10 1.485(6) . ?
N8 N9 1.382(4) . ?
N8 C11 1.386(4) . ?
N9 C13 1.315(5) . ?
C11 C12 1.349(6) . ?
C11 C14 1.497(6) . ?
C12 C13 1.414(6) . ?
C13 C15 1.490(6) . ?
N10 C16 1.378(5) . ?
N10 N11 1.390(4) . ?
N11 C18 1.312(5) . ?
C16 C17 1.364(6) . ?
C16 C19 1.485(6) . ?
C17 C18 1.397(6) . ?
C18 C20 1.500(5) . ?
N12 C21 1.388(4) . ?
N12 N13 1.393(4) . ?
N13 C23 1.308(5) . ?
C21 C22 1.360(5) . ?
C21 C24 1.491(5) . ?
C22 C23 1.412(5) . ?
C23 C25 1.510(5) . ?
O1 C26 1.395(4) . ?
C26 C31 1.386(5) . ?
C26 C27 1.387(5) . ?
C27 C28 1.387(6) . ?
C28 C29 1.383(6) . ?
C29 C30 1.394(6) . ?
C29 C32 1.479(6) . ?
C30 C31 1.386(6) . ?
C32 O2 1.208(5) . ?
C33 Cl4 1.682(11) . ?
C33 Cl3 1.726(11) . ?
C33' Cl3' 1.731(13) . ?
C33' Cl4' 1.748(13) . ?
C34 Cl6 1.721(9) . ?
C34 Cl5 1.743(7) . ?
C34' Cl6' 1.752(16) . ?
C34' Cl5' 1.753(16) . ?
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
N2 P1 N1 P3 -27.0(2) . . . . ?
N6 P1 N1 P3 100.54(19) . . . . ?
N4 P1 N1 P3 -150.10(17) . . . . ?
N2 P1 N1 Cu1 101.97(17) . . . . ?
N6 P1 N1 Cu1 -130.45(14) . . . . ?
N4 P1 N1 Cu1 -21.08(16) . . . . ?
N9 Cu1 N1 P1 -153.60(16) . . . . ?
N5 Cu1 N1 P1 20.68(14) . . . . ?
Cl1 Cu1 N1 P1 111.28(13) . . . . ?
Cl2 Cu1 N1 P1 -64.90(14) . . . . ?
N9 Cu1 N1 P3 -20.98(15) . . . . ?
N5 Cu1 N1 P3 153.30(16) . . . . ?
Cl1 Cu1 N1 P3 -116.10(13) . . . . ?
Cl2 Cu1 N1 P3 67.72(15) . . . . ?
N1 P1 N2 P2 17.4(3) . . . . ?
N6 P1 N2 P2 -110.9(2) . . . . ?
N4 P1 N2 P2 137.29(18) . . . . ?
O1 P2 N2 P1 119.02(19) . . . . ?
N3 P2 N2 P1 -1.9(3) . . . . ?
N12 P2 N2 P1 -128.65(19) . . . . ?
P1 N1 P3 N3 21.2(2) . . . . ?
Cu1 N1 P3 N3 -107.62(17) . . . . ?
P1 N1 P3 N10 -105.02(19) . . . . ?
Cu1 N1 P3 N10 126.12(15) . . . . ?
P1 N1 P3 N8 146.62(17) . . . . ?
Cu1 N1 P3 N8 17.76(17) . . . . ?
N1 P3 N3 P2 -5.9(3) . . . . ?
N10 P3 N3 P2 122.4(2) . . . . ?
N8 P3 N3 P2 -126.7(2) . . . . ?
N2 P2 N3 P3 -3.9(3) . . . . ?
O1 P2 N3 P3 -128.3(2) . . . . ?
N12 P2 N3 P3 120.7(2) . . . . ?
N2 P1 N4 N5 -116.3(2) . . . . ?
N1 P1 N4 N5 12.0(3) . . . . ?
N6 P1 N4 N5 127.4(2) . . . . ?
N2 P1 N4 C1 56.0(3) . . . . ?
N1 P1 N4 C1 -175.7(3) . . . . ?
N6 P1 N4 C1 -60.3(3) . . . . ?
C1 N4 N5 C3 0.6(4) . . . . ?
P1 N4 N5 C3 174.3(2) . . . . ?
C1 N4 N5 Cu1 -168.0(2) . . . . ?
P1 N4 N5 Cu1 5.7(3) . . . . ?
N9 Cu1 N5 C3 -161.9(3) . . . . ?
Cl1 Cu1 N5 C3 74.2(3) . . . . ?
Cl2 Cu1 N5 C3 -71.2(3) . . . . ?
N1 Cu1 N5 C3 -179.6(3) . . . . ?
N9 Cu1 N5 N4 3.1(5) . . . . ?
Cl1 Cu1 N5 N4 -120.8(2) . . . . ?
Cl2 Cu1 N5 N4 93.8(2) . . . . ?
N1 Cu1 N5 N4 -14.6(2) . . . . ?
N5 N4 C1 C2 -0.7(4) . . . . ?
P1 N4 C1 C2 -173.6(3) . . . . ?
N5 N4 C1 C4 179.5(3) . . . . ?
P1 N4 C1 C4 6.6(5) . . . . ?
N4 C1 C2 C3 0.6(4) . . . . ?
C4 C1 C2 C3 -179.8(4) . . . . ?
N4 N5 C3 C2 -0.2(4) . . . . ?
Cu1 N5 C3 C2 166.2(2) . . . . ?
N4 N5 C3 C5 -179.0(3) . . . . ?
Cu1 N5 C3 C5 -12.5(5) . . . . ?
C1 C2 C3 N5 -0.2(4) . . . . ?
C1 C2 C3 C5 178.4(4) . . . . ?
N2 P1 N6 N7 33.5(3) . . . . ?
N1 P1 N6 N7 -99.0(3) . . . . ?
N4 P1 N6 N7 150.5(2) . . . . ?
N2 P1 N6 C6 -174.3(3) . . . . ?
N1 P1 N6 C6 53.2(3) . . . . ?
N4 P1 N6 C6 -57.3(3) . . . . ?
C6 N6 N7 C8 2.7(4) . . . . ?
P1 N6 N7 C8 159.7(3) . . . . ?
N7 N6 C6 C7 -2.9(4) . . . . ?
P1 N6 C6 C7 -156.0(3) . . . . ?
N7 N6 C6 C9 176.6(3) . . . . ?
P1 N6 C6 C9 23.5(5) . . . . ?
N6 C6 C7 C8 1.9(4) . . . . ?
C9 C6 C7 C8 -177.5(4) . . . . ?
N6 N7 C8 C7 -1.5(4) . . . . ?
N6 N7 C8 C10 179.1(4) . . . . ?
C6 C7 C8 N7 -0.3(5) . . . . ?
C6 C7 C8 C10 179.1(5) . . . . ?
N3 P3 N8 N9 124.2(2) . . . . ?
N1 P3 N8 N9 -4.6(3) . . . . ?
N10 P3 N8 N9 -120.8(2) . . . . ?
N3 P3 N8 C11 -65.6(3) . . . . ?
N1 P3 N8 C11 165.6(3) . . . . ?
N10 P3 N8 C11 49.3(3) . . . . ?
C11 N8 N9 C13 1.2(4) . . . . ?
P3 N8 N9 C13 173.0(2) . . . . ?
C11 N8 N9 Cu1 174.2(2) . . . . ?
P3 N8 N9 Cu1 -14.1(3) . . . . ?
N5 Cu1 N9 C13 171.9(3) . . . . ?
Cl1 Cu1 N9 C13 -64.8(3) . . . . ?
Cl2 Cu1 N9 C13 81.6(3) . . . . ?
N1 Cu1 N9 C13 -170.4(3) . . . . ?
N5 Cu1 N9 N8 1.5(5) . . . . ?
Cl1 Cu1 N9 N8 124.7(2) . . . . ?
Cl2 Cu1 N9 N8 -88.8(2) . . . . ?
N1 Cu1 N9 N8 19.1(2) . . . . ?
N9 N8 C11 C12 -0.9(4) . . . . ?
P3 N8 C11 C12 -171.9(3) . . . . ?
N9 N8 C11 C14 176.8(3) . . . . ?
P3 N8 C11 C14 5.8(5) . . . . ?
N8 C11 C12 C13 0.3(4) . . . . ?
C14 C11 C12 C13 -177.1(4) . . . . ?
N8 N9 C13 C12 -1.0(4) . . . . ?
Cu1 N9 C13 C12 -172.2(2) . . . . ?
N8 N9 C13 C15 177.5(3) . . . . ?
Cu1 N9 C13 C15 6.2(6) . . . . ?
C11 C12 C13 N9 0.4(4) . . . . ?
C11 C12 C13 C15 -177.9(4) . . . . ?
N3 P3 N10 C16 -14.7(4) . . . . ?
N1 P3 N10 C16 117.0(4) . . . . ?
N8 P3 N10 C16 -133.3(3) . . . . ?
N3 P3 N10 N11 159.0(2) . . . . ?
N1 P3 N10 N11 -69.3(3) . . . . ?
N8 P3 N10 N11 40.4(3) . . . . ?
C16 N10 N11 C18 0.8(4) . . . . ?
P3 N10 N11 C18 -174.2(2) . . . . ?
N11 N10 C16 C17 -0.7(4) . . . . ?
P3 N10 C16 C17 173.2(3) . . . . ?
N11 N10 C16 C19 176.7(4) . . . . ?
P3 N10 C16 C19 -9.4(6) . . . . ?
N10 C16 C17 C18 0.4(5) . . . . ?
C19 C16 C17 C18 -176.9(5) . . . . ?
N10 N11 C18 C17 -0.6(4) . . . . ?
N10 N11 C18 C20 179.7(3) . . . . ?
C16 C17 C18 N11 0.1(5) . . . . ?
C16 C17 C18 C20 179.8(4) . . . . ?
N2 P2 N12 C21 1.5(4) . . . . ?
O1 P2 N12 C21 119.4(3) . . . . ?
N3 P2 N12 C21 -128.8(3) . . . . ?
N2 P2 N12 N13 -174.3(2) . . . . ?
O1 P2 N12 N13 -56.5(3) . . . . ?
N3 P2 N12 N13 55.4(3) . . . . ?
C21 N12 N13 C23 0.0(4) . . . . ?
P2 N12 N13 C23 176.8(2) . . . . ?
N13 N12 C21 C22 0.1(4) . . . . ?
P2 N12 C21 C22 -175.8(3) . . . . ?
N13 N12 C21 C24 -179.5(3) . . . . ?
P2 N12 C21 C24 4.5(6) . . . . ?
N12 C21 C22 C23 -0.2(4) . . . . ?
C24 C21 C22 C23 179.5(4) . . . . ?
N12 N13 C23 C22 -0.1(4) . . . . ?
N12 N13 C23 C25 179.4(3) . . . . ?
C21 C22 C23 N13 0.2(5) . . . . ?
C21 C22 C23 C25 -179.3(4) . . . . ?
N2 P2 O1 C26 60.4(3) . . . . ?
N3 P2 O1 C26 -171.2(2) . . . . ?
N12 P2 O1 C26 -54.3(3) . . . . ?
P2 O1 C26 C31 -76.1(4) . . . . ?
P2 O1 C26 C27 106.5(3) . . . . ?
C31 C26 C27 C28 -0.6(5) . . . . ?
O1 C26 C27 C28 176.9(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C27 C28 C29 C32 -176.2(4) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C32 C29 C30 C31 176.6(4) . . . . ?
C29 C30 C31 C26 -0.8(6) . . . . ?
C27 C26 C31 C30 1.0(6) . . . . ?
O1 C26 C31 C30 -176.4(3) . . . . ?
C28 C29 C32 O2 168.7(4) . . . . ?
C30 C29 C32 O2 -7.6(7) . . . . ?
