#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309126.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_4309126
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Ramachandran Azhakar'
'Stefano Zacchini'
'Jamie F. Bickley'
'Alexander Steiner'
_publ_section_title
;
Synthesis, Structure, and Stereochemistry of Trinuclear Metal Complexes
Formed from the Phosphorus-Based Achiral Tripodal Ligand
{P(S)[N(Me)NCHC6H4-o-OH]3} (LH3): Luminescent Properties of L2Cd3.2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4608
_journal_page_last               4615
_journal_paper_doi               10.1021/ic050395t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C51 H54 Cl6 N12 O7 P2 S2 Zn3'
_chemical_formula_weight         1481.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9480(13)
_cell_length_b                   14.9060(9)
_cell_length_c                   20.6966(13)
_cell_measurement_temperature    150(2)
_cell_volume                     5935.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15355
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.659
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0505
_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)+(0.1022P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                4068
_reflns_number_total             5240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050395tsi20050317_021311_3.cif
_cod_data_source_block           compound4
_cod_database_code               4309126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
S1 S 0.53790(7) 0.86620(8) 0.62822(6) 0.0370(3) Uani 1 1 d . . .
P1 P 0.54489(6) 0.80100(7) 0.55096(6) 0.0254(3) Uani 1 1 d . . .
N1 N 0.50720(19) 0.8541(2) 0.47459(19) 0.0282(8) Uani 1 1 d . . .
C100 C 0.4314(2) 0.8690(4) 0.4479(3) 0.0390(12) Uani 1 1 d . . .
H10A H 0.4198 0.9262 0.4227 0.059 Uiso 1 1 calc R . .
H10B H 0.4169 0.8704 0.4875 0.059 Uiso 1 1 calc R . .
H10C H 0.4072 0.8202 0.4159 0.059 Uiso 1 1 calc R . .
N2 N 0.53038(17) 0.8291(2) 0.42026(18) 0.0245(8) Uani 1 1 d . . .
C1 C 0.5401(2) 0.8956(3) 0.3870(2) 0.0258(10) Uani 1 1 d . . .
H1 H 0.5276 0.9530 0.3982 0.031 Uiso 1 1 calc R . .
C2 C 0.5684(2) 0.8920(3) 0.3339(2) 0.0282(10) Uani 1 1 d . . .
C3 C 0.5865(2) 0.8131(3) 0.3082(2) 0.0295(10) Uani 1 1 d . . .
C4 C 0.6209(2) 0.8203(3) 0.2634(2) 0.0345(11) Uani 1 1 d . . .
H4 H 0.6348 0.7675 0.2466 0.041 Uiso 1 1 calc R . .
C5 C 0.6353(2) 0.9036(4) 0.2427(2) 0.0415(13) Uani 1 1 d . . .
H5 H 0.6585 0.9072 0.2115 0.050 Uiso 1 1 calc R . .
C6 C 0.6165(2) 0.9819(4) 0.2670(2) 0.0407(13) Uani 1 1 d . . .
H6 H 0.6265 1.0387 0.2525 0.049 Uiso 1 1 calc R . .
C7 C 0.5837(2) 0.9763(3) 0.3115(2) 0.0340(11) Uani 1 1 d . . .
H7 H 0.5707 1.0298 0.3281 0.041 Uiso 1 1 calc R . .
O1 O 0.57080(15) 0.7318(2) 0.32544(15) 0.0283(7) Uani 1 1 d . . .
N3 N 0.50662(19) 0.6999(2) 0.54003(19) 0.0266(8) Uani 1 1 d . . .
C300 C 0.4971(2) 0.6515(3) 0.5969(2) 0.0340(11) Uani 1 1 d . . .
H30A H 0.4476 0.6507 0.5884 0.051 Uiso 1 1 calc R . .
H30B H 0.5233 0.6815 0.6417 0.051 Uiso 1 1 calc R . .
H30C H 0.5138 0.5898 0.5987 0.051 Uiso 1 1 calc R . .
N4 N 0.48236(17) 0.6661(2) 0.47221(18) 0.0227(8) Uani 1 1 d . . .
C8 C 0.4405(2) 0.5979(3) 0.4575(2) 0.0267(10) Uani 1 1 d . . .
H8 H 0.4337 0.5693 0.4953 0.032 Uiso 1 1 calc R . .
C9 C 0.4035(2) 0.5626(3) 0.3874(2) 0.0271(10) Uani 1 1 d . . .
C10 C 0.4093(2) 0.5938(3) 0.3248(2) 0.0269(10) Uani 1 1 d . . .
C11 C 0.3612(3) 0.5591(4) 0.2600(2) 0.0410(12) Uani 1 1 d . . .
H11 H 0.3624 0.5806 0.2173 0.049 Uiso 1 1 calc R . .
C12 C 0.3136(3) 0.4962(4) 0.2574(3) 0.0600(17) Uani 1 1 d . . .
H12 H 0.2822 0.4745 0.2131 0.072 Uiso 1 1 calc R . .
C13 C 0.3099(3) 0.4624(4) 0.3197(3) 0.0579(16) Uani 1 1 d . . .
H13 H 0.2773 0.4171 0.3177 0.069 Uiso 1 1 calc R . .
C14 C 0.3545(2) 0.4965(3) 0.3830(3) 0.0384(12) Uani 1 1 d . . .
H14 H 0.3521 0.4746 0.4250 0.046 Uiso 1 1 calc R . .
O2 O 0.45739(14) 0.65196(19) 0.32585(15) 0.0241(6) Uani 1 1 d . . .
N5 N 0.62562(18) 0.7854(2) 0.55771(18) 0.0269(8) Uani 1 1 d . . .
C500 C 0.6876(2) 0.8198(3) 0.6157(2) 0.0344(11) Uani 1 1 d . . .
H50A H 0.7087 0.7716 0.6497 0.052 Uiso 1 1 calc R . .
H50B H 0.6742 0.8692 0.6391 0.052 Uiso 1 1 calc R . .
H50C H 0.7211 0.8417 0.5971 0.052 Uiso 1 1 calc R . .
N6 N 0.63243(17) 0.7146(2) 0.51615(17) 0.0232(8) Uani 1 1 d . . .
C15 C 0.6932(2) 0.6808(3) 0.5303(2) 0.0263(10) Uani 1 1 d . . .
H15 H 0.7315 0.7082 0.5668 0.032 Uiso 1 1 calc R . .
C16 C 0.7075(2) 0.6050(3) 0.4952(2) 0.0251(9) Uani 1 1 d . . .
C17 C 0.6565(2) 0.5527(3) 0.4403(2) 0.0237(9) Uani 1 1 d . . .
C18 C 0.6803(2) 0.4790(3) 0.4156(2) 0.0286(10) Uani 1 1 d . . .
H18 H 0.6475 0.4434 0.3797 0.034 Uiso 1 1 calc R . .
C19 C 0.7495(2) 0.4549(3) 0.4407(2) 0.0352(11) Uani 1 1 d . . .
H19 H 0.7636 0.4049 0.4212 0.042 Uiso 1 1 calc R . .
C20 C 0.7984(2) 0.5040(3) 0.4946(3) 0.0405(12) Uani 1 1 d . . .
H20 H 0.8459 0.4866 0.5134 0.049 Uiso 1 1 calc R . .
C21 C 0.7773(2) 0.5780(3) 0.5202(2) 0.0361(11) Uani 1 1 d . . .
H21 H 0.8112 0.6122 0.5563 0.043 Uiso 1 1 calc R . .
O3 O 0.58944(14) 0.57105(19) 0.41558(15) 0.0273(7) Uani 1 1 d . . .
Zn1 Zn 0.54464(2) 0.69096(3) 0.41026(2) 0.02282(17) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.65811(5) 0.2500 0.0239(2) Uani 1 2 d S . .
O4 O 0.4756(3) 0.5286(4) 0.2159(3) 0.0292(13) Uani 0.50 1 d P . .
C40 C 0.5000 0.4456(5) 0.2500 0.068(3) Uani 1 2 d S . .
C41 C 0.7284(4) 0.1761(5) 0.3719(4) 0.076(2) Uani 1 1 d . . .
H41 H 0.7295 0.1098 0.3649 0.091 Uiso 1 1 calc R . .
Cl1 Cl 0.64385(10) 0.20540(12) 0.37098(13) 0.0904(7) Uani 1 1 d . . .
Cl2 Cl 0.79232(9) 0.20220(11) 0.44927(10) 0.0699(5) Uani 1 1 d . . .
Cl3 Cl 0.73938(17) 0.2282(3) 0.30371(14) 0.1690(15) Uani 1 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
N5 P1 N1 103.41(19) . . ?
N5 P1 N3 107.59(18) . . ?
N1 P1 N3 106.09(19) . . ?
N5 P1 S1 114.27(14) . . ?
N1 P1 S1 112.71(14) . . ?
N3 P1 S1 112.07(14) . . ?
N2 N1 C100 113.1(3) . . ?
N2 N1 P1 116.1(3) . . ?
C100 N1 P1 117.6(3) . . ?
C1 N2 N1 113.4(3) . . ?
C1 N2 Zn1 130.7(3) . . ?
N1 N2 Zn1 115.8(3) . . ?
N2 C1 C2 126.0(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 125.1(4) . . ?
C7 C2 C1 115.5(4) . . ?
O1 C3 C4 119.6(4) . . ?
O1 C3 C2 121.7(4) . . ?
C4 C3 C2 118.7(4) . . ?
C5 C4 C3 120.7(5) . . ?
C4 C5 C6 120.9(5) . . ?
C7 C6 C5 119.3(5) . . ?
C6 C7 C2 121.2(5) . . ?
C3 O1 Zn2 118.2(3) . . ?
C3 O1 Zn1 130.5(3) . . ?
Zn2 O1 Zn1 97.67(12) . . ?
N4 N3 C300 121.7(3) . . ?
N4 N3 P1 115.3(3) . . ?
C300 N3 P1 123.0(3) . . ?
C8 N4 N3 117.8(4) . . ?
C8 N4 Zn1 119.9(3) . . ?
N3 N4 Zn1 117.8(2) . . ?
N4 C8 C9 124.4(4) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C8 114.3(4) . . ?
C10 C9 C8 125.9(4) . . ?
O2 C10 C11 120.4(4) . . ?
O2 C10 C9 122.5(4) . . ?
C11 C10 C9 117.1(4) . . ?
C12 C11 C10 121.8(5) . . ?
C11 C12 C13 121.1(5) . . ?
C14 C13 C12 118.4(5) . . ?
C13 C14 C9 122.0(5) . . ?
C10 O2 Zn1 128.0(3) . . ?
C10 O2 Zn2 124.4(3) . . ?
Zn1 O2 Zn2 97.23(11) . . ?
N6 N5 C500 119.5(3) . . ?
N6 N5 P1 113.7(3) . . ?
C500 N5 P1 124.2(3) . . ?
C15 N6 N5 119.0(3) . . ?
C15 N6 Zn1 120.7(3) . . ?
N5 N6 Zn1 118.0(2) . . ?
N6 C15 C16 125.2(4) . . ?
C21 C16 C15 115.7(4) . . ?
C21 C16 C17 118.3(4) . . ?
C15 C16 C17 125.8(4) . . ?
O3 C17 C18 120.4(4) . . ?
O3 C17 C16 122.5(4) . . ?
C18 C17 C16 117.1(4) . . ?
C19 C18 C17 123.1(4) . . ?
C18 C19 C20 119.9(4) . . ?
C21 C20 C19 119.1(4) . . ?
C20 C21 C16 122.5(4) . . ?
C17 O3 Zn1 127.6(3) . . ?
O3 Zn1 O2 91.96(11) . . ?
O3 Zn1 N2 161.98(12) . . ?
O2 Zn1 N2 104.36(12) . . ?
O3 Zn1 O1 91.88(12) . . ?
O2 Zn1 O1 79.14(11) . . ?
N2 Zn1 O1 83.90(13) . . ?
O3 Zn1 N4 101.02(13) . . ?
O2 Zn1 N4 85.07(12) . . ?
N2 Zn1 N4 88.15(13) . . ?
O1 Zn1 N4 159.94(12) . . ?
O3 Zn1 N6 84.37(12) . . ?
O2 Zn1 N6 168.05(12) . . ?
N2 Zn1 N6 81.08(13) . . ?
O1 Zn1 N6 112.29(12) . . ?
N4 Zn1 N6 84.47(13) . . ?
O3 Zn1 Zn2 81.64(9) . . ?
O2 Zn1 Zn2 41.90(8) . . ?
N2 Zn1 Zn2 105.35(10) . . ?
O1 Zn1 Zn2 39.69(8) . . ?
N4 Zn1 Zn2 126.86(9) . . ?
N6 Zn1 Zn2 147.59(9) . . ?
O1 Zn2 O1 113.48(17) . 2_655 ?
O1 Zn2 O4 142.38(18) . . ?
O1 Zn2 O4 103.95(18) 2_655 . ?
O1 Zn2 O4 103.95(18) . 2_655 ?
O1 Zn2 O4 142.38(18) 2_655 2_655 ?
O4 Zn2 O4 39.3(3) . 2_655 ?
O1 Zn2 O2 101.82(11) . 2_655 ?
O1 Zn2 O2 80.98(11) 2_655 2_655 ?
O4 Zn2 O2 79.80(18) . 2_655 ?
O4 Zn2 O2 95.43(18) 2_655 2_655 ?
O1 Zn2 O2 80.98(11) . . ?
O1 Zn2 O2 101.82(11) 2_655 . ?
O4 Zn2 O2 95.43(18) . . ?
O4 Zn2 O2 79.80(18) 2_655 . ?
O2 Zn2 O2 174.98(16) 2_655 . ?
O1 Zn2 Zn1 42.64(8) . . ?
O1 Zn2 Zn1 124.25(8) 2_655 . ?
O4 Zn2 Zn1 116.40(16) . . ?
O4 Zn2 Zn1 81.50(16) 2_655 . ?
O2 Zn2 Zn1 140.35(7) 2_655 . ?
O2 Zn2 Zn1 40.88(7) . . ?
O1 Zn2 Zn1 124.25(9) . 2_655 ?
O1 Zn2 Zn1 42.64(8) 2_655 2_655 ?
O4 Zn2 Zn1 81.50(16) . 2_655 ?
O4 Zn2 Zn1 116.40(16) 2_655 2_655 ?
O2 Zn2 Zn1 40.88(7) 2_655 2_655 ?
O2 Zn2 Zn1 140.35(7) . 2_655 ?
Zn1 Zn2 Zn1 161.87(3) . 2_655 ?
O4 O4 C40 60.9(3) 2_655 . ?
O4 O4 Zn2 70.36(16) 2_655 . ?
C40 O4 Zn2 131.2(4) . . ?
O4 C40 O4 58.3(6) 2_655 . ?
Cl2 C41 Cl3 111.5(4) . . ?
Cl2 C41 Cl1 111.2(4) . . ?
Cl3 C41 Cl1 109.4(4) . . ?
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
S1 P1 1.9257(16) . ?
P1 N5 1.657(4) . ?
P1 N1 1.662(4) . ?
P1 N3 1.680(4) . ?
N1 N2 1.439(5) . ?
N1 C100 1.477(6) . ?
N2 C1 1.268(5) . ?
N2 Zn1 2.102(3) . ?
C1 C2 1.441(6) . ?
C2 C3 1.402(6) . ?
C2 C7 1.420(6) . ?
C3 O1 1.341(5) . ?
C3 C4 1.387(6) . ?
C4 C5 1.384(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.351(7) . ?
O1 Zn2 2.003(3) . ?
O1 Zn1 2.125(3) . ?
N3 N4 1.385(5) . ?
N3 C300 1.459(6) . ?
N4 C8 1.297(5) . ?
N4 Zn1 2.192(3) . ?
C8 C9 1.447(6) . ?
C9 C14 1.398(6) . ?
C9 C10 1.428(6) . ?
C10 O2 1.322(5) . ?
C10 C11 1.419(6) . ?
C11 C12 1.353(7) . ?
C12 C13 1.414(8) . ?
C13 C14 1.371(7) . ?
O2 Zn1 2.051(3) . ?
O2 Zn2 2.092(3) . ?
N5 N6 1.404(5) . ?
N5 C500 1.468(5) . ?
N6 C15 1.291(5) . ?
N6 Zn1 2.263(3) . ?
C15 C16 1.437(6) . ?
C16 C21 1.403(6) . ?
C16 C17 1.443(6) . ?
C17 O3 1.319(5) . ?
C17 C18 1.385(6) . ?
C18 C19 1.378(6) . ?
C19 C20 1.387(7) . ?
C20 C21 1.370(7) . ?
O3 Zn1 2.002(3) . ?
Zn1 Zn2 3.1084(5) . ?
Zn2 O1 2.003(3) 2_655 ?
Zn2 O4 2.050(6) . ?
Zn2 O4 2.050(6) 2_655 ?
Zn2 O2 2.092(3) 2_655 ?
Zn2 Zn1 3.1084(5) 2_655 ?
O4 O4 1.378(11) 2_655 ?
O4 C40 1.415(8) . ?
C40 O4 1.415(9) 2_655 ?
C41 Cl2 1.676(8) . ?
C41 Cl3 1.705(8) . ?
C41 Cl1 1.817(7) . ?
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
N5 P1 N1 N2 34.4(3) . . . . ?
N3 P1 N1 N2 -78.7(3) . . . . ?
S1 P1 N1 N2 158.3(2) . . . . ?
N5 P1 N1 C100 172.9(3) . . . . ?
N3 P1 N1 C100 59.8(4) . . . . ?
S1 P1 N1 C100 -63.2(4) . . . . ?
C100 N1 N2 C1 83.4(5) . . . . ?
P1 N1 N2 C1 -136.3(3) . . . . ?
C100 N1 N2 Zn1 -97.9(4) . . . . ?
P1 N1 N2 Zn1 42.4(3) . . . . ?
N1 N2 C1 C2 174.8(4) . . . . ?
Zn1 N2 C1 C2 -3.7(6) . . . . ?
N2 C1 C2 C3 3.3(7) . . . . ?
N2 C1 C2 C7 -171.2(4) . . . . ?
C7 C2 C3 O1 -177.3(4) . . . . ?
C1 C2 C3 O1 8.4(6) . . . . ?
C7 C2 C3 C4 2.1(6) . . . . ?
C1 C2 C3 C4 -172.3(4) . . . . ?
O1 C3 C4 C5 177.5(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C2 0.2(7) . . . . ?
C3 C2 C7 C6 -1.2(6) . . . . ?
C1 C2 C7 C6 173.6(4) . . . . ?
C4 C3 O1 Zn2 -67.5(5) . . . . ?
C2 C3 O1 Zn2 111.8(4) . . . . ?
C4 C3 O1 Zn1 161.4(3) . . . . ?
C2 C3 O1 Zn1 -19.2(6) . . . . ?
N5 P1 N3 N4 -80.6(3) . . . . ?
N1 P1 N3 N4 29.6(3) . . . . ?
S1 P1 N3 N4 153.0(2) . . . . ?
N5 P1 N3 C300 101.5(4) . . . . ?
N1 P1 N3 C300 -148.4(3) . . . . ?
S1 P1 N3 C300 -25.0(4) . . . . ?
C300 N3 N4 C8 11.6(6) . . . . ?
P1 N3 N4 C8 -166.4(3) . . . . ?
C300 N3 N4 Zn1 -144.5(3) . . . . ?
P1 N3 N4 Zn1 37.5(4) . . . . ?
N3 N4 C8 C9 171.3(4) . . . . ?
Zn1 N4 C8 C9 -33.1(5) . . . . ?
N4 C8 C9 C14 -172.0(4) . . . . ?
N4 C8 C9 C10 3.0(7) . . . . ?
C14 C9 C10 O2 -175.7(4) . . . . ?
C8 C9 C10 O2 9.5(7) . . . . ?
C14 C9 C10 C11 3.8(6) . . . . ?
C8 C9 C10 C11 -171.0(4) . . . . ?
O2 C10 C11 C12 176.7(5) . . . . ?
C9 C10 C11 C12 -2.8(7) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C14 1.7(10) . . . . ?
C12 C13 C14 C9 -0.6(9) . . . . ?
C10 C9 C14 C13 -2.2(7) . . . . ?
C8 C9 C14 C13 173.2(5) . . . . ?
C11 C10 O2 Zn1 -165.5(3) . . . . ?
C9 C10 O2 Zn1 14.0(6) . . . . ?
C11 C10 O2 Zn2 -28.7(5) . . . . ?
C9 C10 O2 Zn2 150.8(3) . . . . ?
N1 P1 N5 N6 -77.5(3) . . . . ?
N3 P1 N5 N6 34.5(3) . . . . ?
S1 P1 N5 N6 159.6(2) . . . . ?
N1 P1 N5 C500 121.1(4) . . . . ?
N3 P1 N5 C500 -127.0(4) . . . . ?
S1 P1 N5 C500 -1.8(4) . . . . ?
C500 N5 N6 C15 0.5(6) . . . . ?
P1 N5 N6 C15 -161.9(3) . . . . ?
C500 N5 N6 Zn1 -162.3(3) . . . . ?
P1 N5 N6 Zn1 35.4(4) . . . . ?
N5 N6 C15 C16 176.1(4) . . . . ?
Zn1 N6 C15 C16 -21.6(6) . . . . ?
N6 C15 C16 C21 -178.4(4) . . . . ?
N6 C15 C16 C17 -2.2(7) . . . . ?
C21 C16 C17 O3 177.3(4) . . . . ?
C15 C16 C17 O3 1.1(7) . . . . ?
C21 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C18 -176.6(4) . . . . ?
O3 C17 C18 C19 -178.2(4) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C17 C18 C19 C20 1.9(7) . . . . ?
C18 C19 C20 C21 -2.4(8) . . . . ?
C19 C20 C21 C16 1.5(8) . . . . ?
C15 C16 C21 C20 176.5(5) . . . . ?
C17 C16 C21 C20 -0.1(7) . . . . ?
C18 C17 O3 Zn1 -153.0(3) . . . . ?
C16 C17 O3 Zn1 29.4(5) . . . . ?
C17 O3 Zn1 O2 152.8(3) . . . . ?
C17 O3 Zn1 N2 -2.3(6) . . . . ?
C17 O3 Zn1 O1 73.6(3) . . . . ?
C17 O3 Zn1 N4 -121.8(3) . . . . ?
C17 O3 Zn1 N6 -38.6(3) . . . . ?
C17 O3 Zn1 Zn2 112.1(3) . . . . ?
C10 O2 Zn1 O3 70.1(3) . . . . ?
Zn2 O2 Zn1 O3 -75.17(13) . . . . ?
C10 O2 Zn1 N2 -117.6(3) . . . . ?
Zn2 O2 Zn1 N2 97.12(14) . . . . ?
C10 O2 Zn1 O1 161.6(3) . . . . ?
Zn2 O2 Zn1 O1 16.37(11) . . . . ?
C10 O2 Zn1 N4 -30.8(3) . . . . ?
Zn2 O2 Zn1 N4 -176.06(13) . . . . ?
C10 O2 Zn1 N6 -1.7(8) . . . . ?
Zn2 O2 Zn1 N6 -147.0(5) . . . . ?
C10 O2 Zn1 Zn2 145.2(4) . . . . ?
C1 N2 Zn1 O3 73.9(6) . . . . ?
N1 N2 Zn1 O3 -104.6(5) . . . . ?
C1 N2 Zn1 O2 -80.4(4) . . . . ?
N1 N2 Zn1 O2 101.1(3) . . . . ?
C1 N2 Zn1 O1 -3.3(4) . . . . ?
N1 N2 Zn1 O1 178.3(3) . . . . ?
C1 N2 Zn1 N4 -164.9(4) . . . . ?
N1 N2 Zn1 N4 16.7(3) . . . . ?
C1 N2 Zn1 N6 110.4(4) . . . . ?
N1 N2 Zn1 N6 -68.0(3) . . . . ?
C1 N2 Zn1 Zn2 -37.0(4) . . . . ?
N1 N2 Zn1 Zn2 144.6(2) . . . . ?
C3 O1 Zn1 O3 -147.6(3) . . . . ?
Zn2 O1 Zn1 O3 74.49(12) . . . . ?
C3 O1 Zn1 O2 120.8(3) . . . . ?
Zn2 O1 Zn1 O2 -17.14(12) . . . . ?
C3 O1 Zn1 N2 14.8(3) . . . . ?
Zn2 O1 Zn1 N2 -123.07(14) . . . . ?
C3 O1 Zn1 N4 82.0(5) . . . . ?
Zn2 O1 Zn1 N4 -55.8(4) . . . . ?
C3 O1 Zn1 N6 -62.9(4) . . . . ?
Zn2 O1 Zn1 N6 159.18(12) . . . . ?
C3 O1 Zn1 Zn2 137.9(4) . . . . ?
C8 N4 Zn1 O3 -52.0(3) . . . . ?
N3 N4 Zn1 O3 103.6(3) . . . . ?
C8 N4 Zn1 O2 39.0(3) . . . . ?
N3 N4 Zn1 O2 -165.4(3) . . . . ?
C8 N4 Zn1 N2 143.6(3) . . . . ?
N3 N4 Zn1 N2 -60.8(3) . . . . ?
C8 N4 Zn1 O1 77.1(5) . . . . ?
N3 N4 Zn1 O1 -127.3(4) . . . . ?
C8 N4 Zn1 N6 -135.2(3) . . . . ?
N3 N4 Zn1 N6 20.4(3) . . . . ?
C8 N4 Zn1 Zn2 35.7(4) . . . . ?
N3 N4 Zn1 Zn2 -168.7(2) . . . . ?
C15 N6 Zn1 O3 34.0(3) . . . . ?
N5 N6 Zn1 O3 -163.6(3) . . . . ?
C15 N6 Zn1 O2 106.5(6) . . . . ?
N5 N6 Zn1 O2 -91.0(6) . . . . ?
C15 N6 Zn1 N2 -135.4(3) . . . . ?
N5 N6 Zn1 N2 27.1(3) . . . . ?
C15 N6 Zn1 O1 -55.8(4) . . . . ?
N5 N6 Zn1 O1 106.7(3) . . . . ?
C15 N6 Zn1 N4 135.6(3) . . . . ?
N5 N6 Zn1 N4 -61.9(3) . . . . ?
C15 N6 Zn1 Zn2 -30.7(4) . . . . ?
N5 N6 Zn1 Zn2 131.7(2) . . . . ?
C3 O1 Zn2 O1 -28.9(3) . . . 2_655 ?
Zn1 O1 Zn2 O1 115.73(13) . . . 2_655 ?
C3 O1 Zn2 O4 144.9(4) . . . . ?
Zn1 O1 Zn2 O4 -70.5(3) . . . . ?
C3 O1 Zn2 O4 155.0(3) . . . 2_655 ?
Zn1 O1 Zn2 O4 -60.4(2) . . . 2_655 ?
C3 O1 Zn2 O2 56.3(3) . . . 2_655 ?
Zn1 O1 Zn2 O2 -159.07(11) . . . 2_655 ?
C3 O1 Zn2 O2 -127.9(3) . . . . ?
Zn1 O1 Zn2 O2 16.69(11) . . . . ?
C3 O1 Zn2 Zn1 -144.6(4) . . . . ?
C3 O1 Zn2 Zn1 18.7(3) . . . 2_655 ?
Zn1 O1 Zn2 Zn1 163.31(5) . . . 2_655 ?
C10 O2 Zn2 O1 -164.3(3) . . . . ?
Zn1 O2 Zn2 O1 -17.29(12) . . . . ?
C10 O2 Zn2 O1 83.4(3) . . . 2_655 ?
Zn1 O2 Zn2 O1 -129.56(12) . . . 2_655 ?
C10 O2 Zn2 O4 -22.1(3) . . . . ?
Zn1 O2 Zn2 O4 124.94(18) . . . . ?
C10 O2 Zn2 O4 -58.3(3) . . . 2_655 ?
Zn1 O2 Zn2 O4 88.76(18) . . . 2_655 ?
C10 O2 Zn2 O2 -40.1(3) . . . 2_655 ?
Zn1 O2 Zn2 O2 106.96(9) . . . 2_655 ?
C10 O2 Zn2 Zn1 -147.0(4) . . . . ?
C10 O2 Zn2 Zn1 61.1(3) . . . 2_655 ?
Zn1 O2 Zn2 Zn1 -151.84(7) . . . 2_655 ?
O3 Zn1 Zn2 O1 -103.24(15) . . . . ?
O2 Zn1 Zn2 O1 154.31(17) . . . . ?
N2 Zn1 Zn2 O1 59.78(16) . . . . ?
N4 Zn1 Zn2 O1 159.22(17) . . . . ?
N6 Zn1 Zn2 O1 -37.8(2) . . . . ?
O3 Zn1 Zn2 O1 168.36(13) . . . 2_655 ?
O2 Zn1 Zn2 O1 65.91(16) . . . 2_655 ?
N2 Zn1 Zn2 O1 -28.62(15) . . . 2_655 ?
O1 Zn1 Zn2 O1 -88.4(2) . . . 2_655 ?
N4 Zn1 Zn2 O1 70.82(16) . . . 2_655 ?
N6 Zn1 Zn2 O1 -126.24(19) . . . 2_655 ?
O3 Zn1 Zn2 O4 36.8(2) . . . . ?
O2 Zn1 Zn2 O4 -65.7(2) . . . . ?
N2 Zn1 Zn2 O4 -160.2(2) . . . . ?
O1 Zn1 Zn2 O4 140.0(2) . . . . ?
N4 Zn1 Zn2 O4 -60.8(2) . . . . ?
N6 Zn1 Zn2 O4 102.2(2) . . . . ?
O3 Zn1 Zn2 O4 18.24(18) . . . 2_655 ?
O2 Zn1 Zn2 O4 -84.2(2) . . . 2_655 ?
N2 Zn1 Zn2 O4 -178.75(19) . . . 2_655 ?
O1 Zn1 Zn2 O4 121.5(2) . . . 2_655 ?
N4 Zn1 Zn2 O4 -79.3(2) . . . 2_655 ?
N6 Zn1 Zn2 O4 83.6(2) . . . 2_655 ?
O3 Zn1 Zn2 O2 -70.01(15) . . . 2_655 ?
O2 Zn1 Zn2 O2 -172.5(2) . . . 2_655 ?
N2 Zn1 Zn2 O2 93.00(16) . . . 2_655 ?
O1 Zn1 Zn2 O2 33.23(18) . . . 2_655 ?
N4 Zn1 Zn2 O2 -167.55(17) . . . 2_655 ?
N6 Zn1 Zn2 O2 -4.6(2) . . . 2_655 ?
O3 Zn1 Zn2 O2 102.45(14) . . . . ?
N2 Zn1 Zn2 O2 -94.54(15) . . . . ?
O1 Zn1 Zn2 O2 -154.31(17) . . . . ?
N4 Zn1 Zn2 O2 4.90(16) . . . . ?
N6 Zn1 Zn2 O2 167.8(2) . . . . ?
O3 Zn1 Zn2 Zn1 -152.95(8) . . . 2_655 ?
O2 Zn1 Zn2 Zn1 104.60(12) . . . 2_655 ?
N2 Zn1 Zn2 Zn1 10.07(10) . . . 2_655 ?
O1 Zn1 Zn2 Zn1 -49.71(13) . . . 2_655 ?
N4 Zn1 Zn2 Zn1 109.51(11) . . . 2_655 ?
N6 Zn1 Zn2 Zn1 -87.55(17) . . . 2_655 ?
O1 Zn2 O4 O4 15.7(7) . . . 2_655 ?
O1 Zn2 O4 O4 -170.2(4) 2_655 . . 2_655 ?
O2 Zn2 O4 O4 111.8(5) 2_655 . . 2_655 ?
O2 Zn2 O4 O4 -66.6(5) . . . 2_655 ?
Zn1 Zn2 O4 O4 -29.8(5) . . . 2_655 ?
Zn1 Zn2 O4 O4 153.2(5) 2_655 . . 2_655 ?
O1 Zn2 O4 C40 15.7(7) . . . . ?
O1 Zn2 O4 C40 -170.2(4) 2_655 . . . ?
O4 Zn2 O4 C40 0.000(2) 2_655 . . . ?
O2 Zn2 O4 C40 111.8(5) 2_655 . . . ?
O2 Zn2 O4 C40 -66.6(5) . . . . ?
Zn1 Zn2 O4 C40 -29.8(5) . . . . ?
Zn1 Zn2 O4 C40 153.2(5) 2_655 . . . ?
Zn2 O4 C40 O4 0.000(2) . . . 2_655 ?
