#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306872.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_4306872
loop_
_publ_author_name
'Deng-Ke Cao'
'Jing Xiao'
'Jian-Wei Tong'
'Yi-Zhi Li'
'Li-Min Zheng'
_publ_section_title
;
Metal Phosphonates Based on Bis(benzimidazol-2-ylmethyl)imino
Methylenephosphonate: From Discrete Dimer to Two-Dimensional Network
Containing Metallomacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              428
_journal_page_last               436
_journal_paper_doi               10.1021/ic060990a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C34 H32 Cd2 N10 O6 P2, H2 O'
_chemical_formula_sum            'C34 H34 Cd2 N10 O7 P2'
_chemical_formula_weight         981.45
_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                 120.515(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.617(4)
_cell_length_b                   13.973(4)
_cell_length_c                   14.040(3)
_cell_measurement_temperature    298(2)
_cell_volume                     3484.5(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART(Bruker, 2000)'
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8992
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                2764
_reflns_number_total             3410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060990asi20060604_051747_2.cif
_cod_data_source_block           Cd2{[(C7H5N2)CH2]2NCH2PO3}2.H2O
_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        3484.5(13)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4306872
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
Cd1 Cd 0.327015(16) 0.30192(2) 0.96747(2) 0.02944(12) Uani 1 1 d . . .
P1 P 0.31815(6) 0.10269(7) 1.09596(9) 0.0295(3) Uani 1 1 d . . .
O1 O 0.32037(16) 0.21255(18) 1.1045(2) 0.0307(7) Uani 1 1 d . . .
O1W O 0.5000 0.9336(3) 0.2500 0.0790(18) Uani 1 2 d S . .
H1WA H 0.5463 0.9184 0.2822 0.095 Uiso 0.50 1 d PR . .
H1WB H 0.4867 0.9404 0.2979 0.095 Uiso 0.50 1 d PR . .
O2 O 0.23733(15) 0.06926(18) 1.0445(2) 0.0332(7) Uani 1 1 d . . .
O3 O 0.37172(16) 0.0527(2) 1.2031(2) 0.0361(7) Uani 1 1 d . . .
N1 N 0.39841(19) 0.1497(2) 0.9953(3) 0.0323(8) Uani 1 1 d . . .
N2 N 0.4503(2) 0.3348(3) 1.0710(3) 0.0345(8) Uani 1 1 d . . .
N3 N 0.5658(2) 0.2887(2) 1.1936(3) 0.0374(9) Uani 1 1 d . . .
H3B H 0.6031 0.2515 1.2338 0.045 Uiso 1 1 calc R . .
N4 N 0.2992(2) 0.2474(2) 0.7958(3) 0.0330(8) Uani 1 1 d . . .
N5 N 0.3073(2) 0.1249(2) 0.7025(3) 0.0341(8) Uani 1 1 d . . .
H5A H 0.3241 0.0732 0.6894 0.041 Uiso 1 1 calc R . .
C1 C 0.3496(2) 0.0753(3) 0.9984(4) 0.0328(10) Uani 1 1 d . . .
H1A H 0.3767 0.0150 1.0191 0.039 Uiso 1 1 calc R . .
H1B H 0.3060 0.0678 0.9251 0.039 Uiso 1 1 calc R . .
C1O C 0.4951(3) 0.4156(3) 1.1166(4) 0.0370(10) Uani 1 1 d . . .
C2 C 0.4705(2) 0.1586(3) 1.0994(4) 0.0334(10) Uani 1 1 d . . .
H2B H 0.5083 0.1200 1.0957 0.040 Uiso 1 1 calc R . .
H2C H 0.4652 0.1351 1.1600 0.040 Uiso 1 1 calc R . .
C3 C 0.4080(2) 0.1390(3) 0.8999(3) 0.0332(10) Uani 1 1 d . . .
H3C H 0.4184 0.0726 0.8923 0.040 Uiso 1 1 calc R . .
H3D H 0.4500 0.1776 0.9097 0.040 Uiso 1 1 calc R . .
C4 C 0.4955(2) 0.2609(3) 1.1200(4) 0.0342(10) Uani 1 1 d . . .
C5 C 0.5678(3) 0.3876(3) 1.1939(4) 0.0389(11) Uani 1 1 d . . .
C6 C 0.6254(3) 0.4529(3) 1.2526(4) 0.0447(12) Uani 1 1 d . . .
H6A H 0.6739 0.4336 1.3050 0.054 Uiso 1 1 calc R . .
C7 C 0.6067(3) 0.5474(3) 1.2286(4) 0.0463(12) Uani 1 1 d . . .
H7A H 0.6437 0.5937 1.2650 0.056 Uiso 1 1 calc R . .
C8 C 0.5346(3) 0.5761(3) 1.1521(4) 0.0441(12) Uani 1 1 d . . .
H8A H 0.5247 0.6412 1.1386 0.053 Uiso 1 1 calc R . .
C9 C 0.4768(3) 0.5120(3) 1.0951(4) 0.0408(11) Uani 1 1 d . . .
H9A H 0.4281 0.5321 1.0448 0.049 Uiso 1 1 calc R . .
C11 C 0.3372(3) 0.1705(3) 0.7985(4) 0.0331(10) Uani 1 1 d . . .
C12 C 0.2445(3) 0.1754(3) 0.6275(4) 0.0355(10) Uani 1 1 d . . .
C13 C 0.1932(3) 0.1620(3) 0.5155(4) 0.0393(11) Uani 1 1 d . . .
H13A H 0.1960 0.1095 0.4770 0.047 Uiso 1 1 calc R . .
C14 C 0.1382(3) 0.2304(3) 0.4650(4) 0.0413(11) Uani 1 1 d . . .
H14A H 0.1032 0.2245 0.3900 0.050 Uiso 1 1 calc R . .
C15 C 0.1332(3) 0.3081(3) 0.5225(4) 0.0400(11) Uani 1 1 d . . .
H15A H 0.0947 0.3524 0.4850 0.048 Uiso 1 1 calc R . .
C16 C 0.1834(3) 0.3217(3) 0.6333(4) 0.0370(11) Uani 1 1 d . . .
H16A H 0.1799 0.3744 0.6710 0.044 Uiso 1 1 calc R . .
C17 C 0.2398(2) 0.2529(3) 0.6869(4) 0.0340(10) 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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 N2 108.91(12) 7_557 . ?
O2 Cd1 N4 111.81(12) 7_557 . ?
N2 Cd1 N4 110.09(13) . . ?
O2 Cd1 O1 102.36(10) 7_557 . ?
N2 Cd1 O1 95.51(12) . . ?
N4 Cd1 O1 126.32(11) . . ?
O2 Cd1 N1 174.61(11) 7_557 . ?
N2 Cd1 N1 71.93(12) . . ?
N4 Cd1 N1 72.36(12) . . ?
O1 Cd1 N1 72.25(10) . . ?
O3 P1 O2 113.79(17) . . ?
O3 P1 O1 113.95(17) . . ?
O2 P1 O1 109.07(16) . . ?
O3 P1 C1 106.89(19) . . ?
O2 P1 C1 107.51(19) . . ?
O1 P1 C1 105.04(17) . . ?
P1 O1 Cd1 118.49(15) . . ?
P1 O1 Cd1 84.96(12) . 7_557 ?
Cd1 O1 Cd1 104.90(10) . 7_557 ?
H1WA O1W H1WB 109.5 . . ?
P1 O2 Cd1 105.06(14) . 7_557 ?
C3 N1 C1 111.7(3) . . ?
C3 N1 C2 112.4(3) . . ?
C1 N1 C2 113.3(3) . . ?
C3 N1 Cd1 106.7(2) . . ?
C1 N1 Cd1 104.5(2) . . ?
C2 N1 Cd1 107.6(2) . . ?
C4 N2 C1O 105.5(4) . . ?
C4 N2 Cd1 116.3(3) . . ?
C1O N2 Cd1 137.1(3) . . ?
C4 N3 C5 108.1(4) . . ?
C4 N3 H3B 125.9 . . ?
C5 N3 H3B 125.9 . . ?
C11 N4 C17 104.8(4) . . ?
C11 N4 Cd1 114.2(3) . . ?
C17 N4 Cd1 137.9(3) . . ?
C11 N5 C12 107.5(3) . . ?
C11 N5 H5A 126.2 . . ?
C12 N5 H5A 126.2 . . ?
N1 C1 P1 112.6(3) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C5 C1O C9 120.6(4) . . ?
C5 C1O N2 109.4(4) . . ?
C9 C1O N2 130.0(4) . . ?
N1 C2 C4 110.4(3) . . ?
N1 C2 H2B 109.6 . . ?
C4 C2 H2B 109.6 . . ?
N1 C2 H2C 109.6 . . ?
C4 C2 H2C 109.6 . . ?
H2B C2 H2C 108.1 . . ?
N1 C3 C11 108.8(3) . . ?
N1 C3 H3C 109.9 . . ?
C11 C3 H3C 109.9 . . ?
N1 C3 H3D 109.9 . . ?
C11 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?
N2 C4 N3 111.9(4) . . ?
N2 C4 C2 124.2(4) . . ?
N3 C4 C2 123.8(4) . . ?
N3 C5 C1O 105.1(4) . . ?
N3 C5 C6 132.3(4) . . ?
C1O C5 C6 122.5(4) . . ?
C7 C6 C5 116.0(5) . . ?
C7 C6 H6A 122.0 . . ?
C5 C6 H6A 122.0 . . ?
C6 C7 C8 122.0(5) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
C8 C9 C1O 116.4(4) . . ?
C8 C9 H9A 121.8 . . ?
C1O C9 H9A 121.8 . . ?
N4 C11 N5 113.5(4) . . ?
N4 C11 C3 123.1(4) . . ?
N5 C11 C3 123.4(4) . . ?
N5 C12 C13 132.4(4) . . ?
N5 C12 C17 105.3(4) . . ?
C13 C12 C17 122.2(4) . . ?
C14 C13 C12 116.4(4) . . ?
C14 C13 H13A 121.8 . . ?
C12 C13 H13A 121.8 . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 H16A 121.4 . . ?
C17 C16 H16A 121.4 . . ?
N4 C17 C16 131.0(4) . . ?
N4 C17 C12 108.8(4) . . ?
C16 C17 C12 120.2(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
Cd1 O2 2.191(3) 7_557 ?
Cd1 N2 2.244(4) . ?
Cd1 N4 2.306(3) . ?
Cd1 O1 2.355(3) . ?
Cd1 N1 2.502(3) . ?
P1 O3 1.511(3) . ?
P1 O2 1.515(3) . ?
P1 O1 1.539(3) . ?
P1 C1 1.829(4) . ?
P1 Cd1 2.9699(12) 7_557 ?
O1 Cd1 2.679(3) 7_557 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2 Cd1 2.191(3) 7_557 ?
N1 C3 1.458(5) . ?
N1 C1 1.462(5) . ?
N1 C2 1.468(5) . ?
N2 C4 1.326(6) . ?
N2 C1O 1.391(5) . ?
N3 C4 1.341(6) . ?
N3 C5 1.382(5) . ?
N3 H3B 0.8600 . ?
N4 C11 1.319(5) . ?
N4 C17 1.394(5) . ?
N5 C11 1.327(5) . ?
N5 C12 1.378(5) . ?
N5 H5A 0.8600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1O C5 1.387(6) . ?
C1O C9 1.390(6) . ?
C2 C4 1.496(6) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C11 1.496(6) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C5 C6 1.390(6) . ?
C6 C7 1.369(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C12 C13 1.392(6) . ?
C12 C17 1.401(6) . ?
C13 C14 1.374(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.398(6) . ?
C16 H16A 0.9300 . ?
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
O1W H1WA O3 0.85 2.46 2.904(4) 113.1 2_666
N3 H3B O1 0.86 2.07 2.814(5) 143.7 2_657
N5 H5A O3 0.86 1.98 2.812(4) 163.9 6
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
O3 P1 O1 Cd1 133.05(17) . . . . ?
O2 P1 O1 Cd1 -98.60(19) . . . . ?
C1 P1 O1 Cd1 16.4(2) . . . . ?
Cd1 P1 O1 Cd1 -104.23(16) 7_557 . . . ?
O3 P1 O1 Cd1 -122.72(15) . . . 7_557 ?
O2 P1 O1 Cd1 5.64(16) . . . 7_557 ?
C1 P1 O1 Cd1 120.64(16) . . . 7_557 ?
O2 Cd1 O1 P1 146.82(17) 7_557 . . . ?
N2 Cd1 O1 P1 -102.42(19) . . . . ?
N4 Cd1 O1 P1 17.5(2) . . . . ?
N1 Cd1 O1 P1 -33.40(17) . . . . ?
P1 Cd1 O1 P1 119.42(16) 7_557 . . . ?
O2 Cd1 O1 Cd1 54.47(11) 7_557 . . 7_557 ?
N2 Cd1 O1 Cd1 165.23(12) . . . 7_557 ?
N4 Cd1 O1 Cd1 -74.82(14) . . . 7_557 ?
N1 Cd1 O1 Cd1 -125.75(12) . . . 7_557 ?
P1 Cd1 O1 Cd1 27.07(8) 7_557 . . 7_557 ?
O3 P1 O2 Cd1 121.33(16) . . . 7_557 ?
O1 P1 O2 Cd1 -7.1(2) . . . 7_557 ?
C1 P1 O2 Cd1 -120.51(17) . . . 7_557 ?
N2 Cd1 N1 C3 -94.3(3) . . . . ?
N4 Cd1 N1 C3 24.6(2) . . . . ?
O1 Cd1 N1 C3 163.6(3) . . . . ?
P1 Cd1 N1 C3 102.9(3) 7_557 . . . ?
N2 Cd1 N1 C1 147.2(3) . . . . ?
N4 Cd1 N1 C1 -93.9(3) . . . . ?
O1 Cd1 N1 C1 45.1(2) . . . . ?
P1 Cd1 N1 C1 -15.6(3) 7_557 . . . ?
N2 Cd1 N1 C2 26.6(3) . . . . ?
N4 Cd1 N1 C2 145.4(3) . . . . ?
O1 Cd1 N1 C2 -75.6(3) . . . . ?
P1 Cd1 N1 C2 -136.2(2) 7_557 . . . ?
O2 Cd1 N2 C4 156.0(3) 7_557 . . . ?
N4 Cd1 N2 C4 -81.0(3) . . . . ?
O1 Cd1 N2 C4 50.9(3) . . . . ?
N1 Cd1 N2 C4 -18.4(3) . . . . ?
P1 Cd1 N2 C4 148.3(3) 7_557 . . . ?
O2 Cd1 N2 C1O -9.7(5) 7_557 . . . ?
N4 Cd1 N2 C1O 113.2(4) . . . . ?
O1 Cd1 N2 C1O -114.8(4) . . . . ?
N1 Cd1 N2 C1O 175.9(5) . . . . ?
P1 Cd1 N2 C1O -17.4(5) 7_557 . . . ?
O2 Cd1 N4 C11 179.2(3) 7_557 . . . ?
N2 Cd1 N4 C11 58.0(3) . . . . ?
O1 Cd1 N4 C11 -55.3(3) . . . . ?
N1 Cd1 N4 C11 -4.4(3) . . . . ?
P1 Cd1 N4 C11 -153.1(3) 7_557 . . . ?
O2 Cd1 N4 C17 -24.6(4) 7_557 . . . ?
N2 Cd1 N4 C17 -145.8(4) . . . . ?
O1 Cd1 N4 C17 100.9(4) . . . . ?
N1 Cd1 N4 C17 151.8(4) . . . . ?
P1 Cd1 N4 C17 3.1(4) 7_557 . . . ?
C3 N1 C1 P1 -166.1(3) . . . . ?
C2 N1 C1 P1 65.7(4) . . . . ?
Cd1 N1 C1 P1 -51.1(3) . . . . ?
O3 P1 C1 N1 -95.2(3) . . . . ?
O2 P1 C1 N1 142.2(3) . . . . ?
O1 P1 C1 N1 26.2(3) . . . . ?
Cd1 P1 C1 N1 94.6(3) 7_557 . . . ?
C4 N2 C1O C5 -0.1(5) . . . . ?
Cd1 N2 C1O C5 166.6(3) . . . . ?
C4 N2 C1O C9 179.6(5) . . . . ?
Cd1 N2 C1O C9 -13.7(8) . . . . ?
C3 N1 C2 C4 86.6(4) . . . . ?
C1 N1 C2 C4 -145.5(3) . . . . ?
Cd1 N1 C2 C4 -30.5(4) . . . . ?
C1 N1 C3 C11 74.5(4) . . . . ?
C2 N1 C3 C11 -156.8(3) . . . . ?
Cd1 N1 C3 C11 -39.1(4) . . . . ?
C1O N2 C4 N3 0.1(5) . . . . ?
Cd1 N2 C4 N3 -169.8(3) . . . . ?
C1O N2 C4 C2 177.6(4) . . . . ?
Cd1 N2 C4 C2 7.7(5) . . . . ?
C5 N3 C4 N2 -0.1(5) . . . . ?
C5 N3 C4 C2 -177.6(4) . . . . ?
N1 C2 C4 N2 18.4(6) . . . . ?
N1 C2 C4 N3 -164.4(4) . . . . ?
C4 N3 C5 C1O 0.0(5) . . . . ?
C4 N3 C5 C6 -179.3(5) . . . . ?
C9 C1O C5 N3 -179.7(4) . . . . ?
N2 C1O C5 N3 0.0(5) . . . . ?
C9 C1O C5 C6 -0.3(7) . . . . ?
N2 C1O C5 C6 179.4(4) . . . . ?
N3 C5 C6 C7 178.3(5) . . . . ?
C1O C5 C6 C7 -0.9(7) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C1O -1.4(7) . . . . ?
C5 C1O C9 C8 1.4(7) . . . . ?
N2 C1O C9 C8 -178.2(4) . . . . ?
C17 N4 C11 N5 -1.1(5) . . . . ?
Cd1 N4 C11 N5 162.6(3) . . . . ?
C17 N4 C11 C3 177.9(4) . . . . ?
Cd1 N4 C11 C3 -18.4(5) . . . . ?
C12 N5 C11 N4 1.0(5) . . . . ?
C12 N5 C11 C3 -178.0(4) . . . . ?
N1 C3 C11 N4 42.1(6) . . . . ?
N1 C3 C11 N5 -139.0(4) . . . . ?
C11 N5 C12 C13 178.4(5) . . . . ?
C11 N5 C12 C17 -0.4(5) . . . . ?
N5 C12 C13 C14 -177.1(5) . . . . ?
C17 C12 C13 C14 1.5(7) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C11 N4 C17 C16 -176.2(5) . . . . ?
Cd1 N4 C17 C16 26.2(7) . . . . ?
C11 N4 C17 C12 0.8(5) . . . . ?
Cd1 N4 C17 C12 -156.8(3) . . . . ?
C15 C16 C17 N4 178.1(4) . . . . ?
C15 C16 C17 C12 1.4(7) . . . . ?
N5 C12 C17 N4 -0.2(5) . . . . ?
C13 C12 C17 N4 -179.2(4) . . . . ?
N5 C12 C17 C16 177.1(4) . . . . ?
C13 C12 C17 C16 -1.8(7) . . . . ?
