#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306874.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_4306874
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 H34 Cu2 N10 O6 P2'
_chemical_formula_sum            'C34 H34 Cu2 N10 O6 P2'
_chemical_formula_weight         867.73
_chemical_name_systematic
; 
 ? 
;
_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                 102.761(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4778(14)
_cell_length_b                   13.1159(15)
_cell_length_c                   24.903(3)
_cell_measurement_reflns_used    780
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.39
_cell_volume                     3656.3(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0587
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4526
_reflns_number_total             7180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060990asi20060604_051747_4.cif
_cod_data_source_block           Cu2{[(C7H5N2)CH2]2NCH2P(OH)O2}2
_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_database_code               4306874
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
C1 C 0.5324(4) 0.8947(3) 0.2166(2) 0.0367(12) Uani 1 1 d . . .
H1B H 0.4676 0.8808 0.2348 0.044 Uiso 1 1 calc R . .
H1C H 0.5080 0.8715 0.1788 0.044 Uiso 1 1 calc R . .
C2 C 0.6372(4) 0.8190(4) 0.30139(19) 0.0326(10) Uani 1 1 d . . .
H2B H 0.5890 0.7591 0.3037 0.039 Uiso 1 1 calc R . .
H2C H 0.6002 0.8764 0.3157 0.039 Uiso 1 1 calc R . .
C3 C 0.7610(4) 0.8027(4) 0.33712(18) 0.0290(9) Uani 1 1 d . . .
C4 C 0.9423(4) 0.8336(3) 0.38553(19) 0.0299(10) Uani 1 1 d . . .
C5 C 1.0490(4) 0.8749(3) 0.4155(2) 0.0340(11) Uani 1 1 d . . .
H5C H 1.0618 0.9450 0.4174 0.041 Uiso 1 1 calc R . .
C6 C 1.1333(5) 0.8086(4) 0.4420(2) 0.0431(12) Uani 1 1 d . . .
H6B H 1.2064 0.8333 0.4615 0.052 Uiso 1 1 calc R . .
C7 C 1.1116(4) 0.7042(4) 0.44026(19) 0.0322(10) Uani 1 1 d . . .
H7A H 1.1717 0.6615 0.4590 0.039 Uiso 1 1 calc R . .
C8 C 1.0082(4) 0.6608(3) 0.41290(18) 0.0281(10) Uani 1 1 d . . .
H8B H 0.9960 0.5908 0.4131 0.034 Uiso 1 1 calc R . .
C9 C 0.9225(4) 0.7263(3) 0.38494(19) 0.0312(10) Uani 1 1 d . . .
C10 C 0.6506(4) 0.7468(3) 0.21574(17) 0.0244(9) Uani 1 1 d . . .
H10B H 0.5725 0.7165 0.2024 0.029 Uiso 1 1 calc R . .
H10C H 0.6980 0.6993 0.2415 0.029 Uiso 1 1 calc R . .
C11 C 0.7089(4) 0.7613(3) 0.16802(18) 0.0312(10) Uani 1 1 d . . .
C12 C 0.7852(4) 0.8445(3) 0.10654(17) 0.0294(10) Uani 1 1 d . . .
C13 C 0.8310(4) 0.9145(3) 0.07394(18) 0.0273(9) Uani 1 1 d . . .
H13A H 0.8186 0.9842 0.0769 0.033 Uiso 1 1 calc R . .
C14 C 0.8952(4) 0.8771(4) 0.03730(19) 0.0341(11) Uani 1 1 d . . .
H14A H 0.9256 0.9215 0.0147 0.041 Uiso 1 1 calc R . .
C15 C 0.9132(4) 0.7767(4) 0.03452(19) 0.0334(11) Uani 1 1 d . . .
H15A H 0.9589 0.7543 0.0103 0.040 Uiso 1 1 calc R . .
C16 C 0.8685(4) 0.7018(3) 0.06536(19) 0.0311(10) Uani 1 1 d . . .
H16A H 0.8819 0.6325 0.0617 0.037 Uiso 1 1 calc R . .
C17 C 0.8020(4) 0.7401(3) 0.10205(18) 0.0275(10) Uani 1 1 d . . .
C18 C 0.9624(4) 0.2265(3) 0.28876(19) 0.0281(10) Uani 1 1 d . . .
H18A H 0.9851 0.2501 0.3266 0.034 Uiso 1 1 calc R . .
H18B H 1.0288 0.2392 0.2714 0.034 Uiso 1 1 calc R . .
C19 C 0.8589(4) 0.3079(4) 0.2012(2) 0.0352(11) Uani 1 1 d . . .
H19A H 0.9091 0.3671 0.2005 0.042 Uiso 1 1 calc R . .
H19B H 0.8956 0.2508 0.1864 0.042 Uiso 1 1 calc R . .
C20 C 0.7450(4) 0.3268(3) 0.1662(2) 0.0320(10) Uani 1 1 d . . .
C21 C 0.5651(4) 0.2881(3) 0.11473(17) 0.0289(10) Uani 1 1 d . . .
C22 C 0.4615(4) 0.2449(3) 0.08760(19) 0.0308(10) Uani 1 1 d . . .
H22A H 0.4461 0.1759 0.0910 0.037 Uiso 1 1 calc R . .
C23 C 0.3779(4) 0.3100(3) 0.05380(17) 0.0288(10) Uani 1 1 d . . .
H23A H 0.3064 0.2831 0.0340 0.035 Uiso 1 1 calc R . .
C24 C 0.4009(4) 0.4144(4) 0.0496(2) 0.0417(12) Uani 1 1 d . . .
H24A H 0.3443 0.4561 0.0276 0.050 Uiso 1 1 calc R . .
C25 C 0.5107(4) 0.4563(4) 0.0790(2) 0.0378(11) Uani 1 1 d . . .
H25A H 0.5279 0.5251 0.0763 0.045 Uiso 1 1 calc R . .
C26 C 0.5904(4) 0.3920(3) 0.11151(18) 0.0259(9) Uani 1 1 d . . .
C27 C 0.8392(4) 0.3812(3) 0.2893(2) 0.0341(11) Uani 1 1 d . . .
H27A H 0.7922 0.4296 0.2640 0.041 Uiso 1 1 calc R . .
H27B H 0.9163 0.4118 0.3046 0.041 Uiso 1 1 calc R . .
C28 C 0.7767(4) 0.3578(3) 0.33490(18) 0.0254(9) Uani 1 1 d . . .
C29 C 0.6978(4) 0.2802(3) 0.39157(17) 0.0268(10) Uani 1 1 d . . .
C30 C 0.6406(5) 0.2095(4) 0.4213(2) 0.0451(13) Uani 1 1 d . . .
H30A H 0.6428 0.1398 0.4150 0.054 Uiso 1 1 calc R . .
C31 C 0.5822(5) 0.2483(4) 0.4597(2) 0.0412(12) Uani 1 1 d . . .
H31A H 0.5454 0.2039 0.4799 0.049 Uiso 1 1 calc R . .
C32 C 0.5772(5) 0.3559(4) 0.4689(2) 0.0378(11) Uani 1 1 d . . .
H32A H 0.5363 0.3807 0.4945 0.045 Uiso 1 1 calc R . .
C33 C 0.6318(4) 0.4214(4) 0.4404(2) 0.0417(12) Uani 1 1 d . . .
H33A H 0.6303 0.4911 0.4472 0.050 Uiso 1 1 calc R . .
C34 C 0.6907(4) 0.3844(3) 0.40075(18) 0.0256(9) Uani 1 1 d . . .
Cu1 Cu 0.73827(5) 0.57698(4) 0.34888(2) 0.02745(14) Uani 1 1 d . . .
Cu2 Cu 0.76779(5) 0.54671(4) 0.15368(2) 0.02819(14) Uani 1 1 d . . .
N1 N 0.6372(3) 0.8382(3) 0.24395(15) 0.0259(8) Uani 1 1 d . . .
N2 N 0.8083(3) 0.7079(3) 0.35447(15) 0.0260(8) Uani 1 1 d . . .
N3 N 0.8409(3) 0.8752(3) 0.35526(14) 0.0256(8) Uani 1 1 d . . .
H3B H 0.8297 0.9393 0.3487 0.031 Uiso 1 1 calc R . .
N4 N 0.7531(3) 0.6898(3) 0.14025(14) 0.0248(8) Uani 1 1 d . . .
N5 N 0.7265(3) 0.8569(3) 0.14868(17) 0.0363(9) Uani 1 1 d . . .
H5B H 0.7048 0.9138 0.1606 0.044 Uiso 1 1 calc R . .
N6 N 0.8558(3) 0.2851(3) 0.25912(16) 0.0288(8) Uani 1 1 d . . .
N7 N 0.7025(3) 0.4126(3) 0.14442(16) 0.0296(8) Uani 1 1 d . . .
N8 N 0.6643(3) 0.2492(3) 0.15012(15) 0.0269(8) Uani 1 1 d . . .
H8A H 0.6742 0.1866 0.1605 0.032 Uiso 1 1 calc R . .
N9 N 0.7477(3) 0.4313(3) 0.36457(14) 0.0253(8) Uani 1 1 d . . .
N10 N 0.7544(3) 0.2703(3) 0.35112(16) 0.0369(9) Uani 1 1 d . . .
H10A H 0.7730 0.2134 0.3380 0.044 Uiso 1 1 calc R . .
O1 O 0.4419(3) 1.0862(2) 0.19255(14) 0.0366(8) Uani 1 1 d . . .
O2 O 0.6574(3) 1.0457(2) 0.18648(13) 0.0334(7) Uani 1 1 d . . .
O3 O 0.6021(3) 1.0653(2) 0.28001(14) 0.0379(8) Uani 1 1 d . . .
H3A H 0.6753 1.0674 0.2882 0.057 Uiso 1 1 calc R . .
O4 O 1.0486(3) 0.0360(2) 0.31266(14) 0.0356(8) Uani 1 1 d . . .
O5 O 0.8308(3) 0.0782(2) 0.31654(14) 0.0346(7) Uani 1 1 d . . .
O6 O 0.8897(3) 0.0603(2) 0.22659(14) 0.0360(7) Uani 1 1 d . . .
H6C H 0.8311 0.1083 0.2082 0.054 Uiso 1 1 d R . .
P1 P 0.55850(10) 1.03056(9) 0.21698(6) 0.0325(3) Uani 1 1 d . . .
P2 P 0.93322(10) 0.09318(9) 0.28819(6) 0.0335(3) 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'
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
N1 C1 P1 112.5(3) . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
N1 C1 H1C 109.1 . . ?
P1 C1 H1C 109.1 . . ?
H1B C1 H1C 107.8 . . ?
N1 C2 C3 113.5(4) . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
N1 C2 H2C 108.9 . . ?
C3 C2 H2C 108.9 . . ?
H2B C2 H2C 107.7 . . ?
N3 C3 N2 110.0(4) . . ?
N3 C3 C2 125.8(4) . . ?
N2 C3 C2 124.1(4) . . ?
N3 C4 C5 133.4(4) . . ?
N3 C4 C9 106.0(4) . . ?
C5 C4 C9 120.5(4) . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 H5C 121.4 . . ?
C4 C5 H5C 121.4 . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6B 119.6 . . ?
C7 C6 H6B 119.6 . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 H7A 118.0 . . ?
C6 C7 H7A 118.0 . . ?
C7 C8 C9 116.2(4) . . ?
C7 C8 H8B 121.9 . . ?
C9 C8 H8B 121.9 . . ?
C8 C9 N2 131.0(4) . . ?
C8 C9 C4 121.1(4) . . ?
N2 C9 C4 107.9(4) . . ?
N1 C10 C11 113.7(3) . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N1 C10 H10C 108.8 . . ?
C11 C10 H10C 108.8 . . ?
H10B C10 H10C 107.7 . . ?
N4 C11 N5 111.0(4) . . ?
N4 C11 C10 127.7(4) . . ?
N5 C11 C10 121.3(4) . . ?
N5 C12 C17 106.1(4) . . ?
N5 C12 C13 132.3(4) . . ?
C17 C12 C13 121.4(4) . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 125.3(4) . . ?
C14 C15 H15A 117.4 . . ?
C16 C15 H15A 117.4 . . ?
C17 C16 C15 114.8(4) . . ?
C17 C16 H16A 122.6 . . ?
C15 C16 H16A 122.6 . . ?
N4 C17 C12 109.4(4) . . ?
N4 C17 C16 129.8(4) . . ?
C12 C17 C16 120.6(4) . . ?
N6 C18 P2 111.7(3) . . ?
N6 C18 H18A 109.3 . . ?
P2 C18 H18A 109.3 . . ?
N6 C18 H18B 109.3 . . ?
P2 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 N6 114.5(4) . . ?
C20 C19 H19A 108.6 . . ?
N6 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N6 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N7 C20 N8 110.7(4) . . ?
N7 C20 C19 128.1(4) . . ?
N8 C20 C19 121.2(4) . . ?
C22 C21 N8 132.5(4) . . ?
C22 C21 C26 123.3(4) . . ?
N8 C21 C26 104.2(4) . . ?
C21 C22 C23 116.7(4) . . ?
C21 C22 H22A 121.7 . . ?
C23 C22 H22A 121.7 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 N7 129.7(4) . . ?
C25 C26 C21 120.9(4) . . ?
N7 C26 C21 109.4(4) . . ?
N6 C27 C28 110.0(4) . . ?
N6 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N6 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N10 C28 N9 113.4(4) . . ?
N10 C28 C27 126.3(4) . . ?
N9 C28 C27 120.2(4) . . ?
N10 C29 C34 106.2(4) . . ?
N10 C29 C30 133.6(4) . . ?
C34 C29 C30 120.0(4) . . ?
C31 C30 C29 117.9(5) . . ?
C31 C30 H30A 121.1 . . ?
C29 C30 H30A 121.1 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
N9 C34 C29 106.1(4) . . ?
N9 C34 C33 133.1(4) . . ?
C29 C34 C33 120.8(4) . . ?
N2 Cu1 N9 150.82(15) . . ?
N2 Cu1 O1 109.93(13) . 2_645 ?
N9 Cu1 O1 99.21(13) . 2_645 ?
N7 Cu2 N4 150.44(15) . . ?
N7 Cu2 O4 108.72(13) . 2_755 ?
N4 Cu2 O4 100.26(13) . 2_755 ?
C10 N1 C1 111.7(4) . . ?
C10 N1 C2 111.5(3) . . ?
C1 N1 C2 111.8(4) . . ?
C9 N2 C3 105.9(3) . . ?
C9 N2 Cu1 122.4(3) . . ?
C3 N2 Cu1 131.4(3) . . ?
C3 N3 C4 110.2(4) . . ?
C3 N3 H3B 124.9 . . ?
C4 N3 H3B 124.9 . . ?
C11 N4 C17 106.4(4) . . ?
C11 N4 Cu2 129.1(3) . . ?
C17 N4 Cu2 124.0(3) . . ?
C11 N5 C12 107.1(4) . . ?
C11 N5 H5B 126.5 . . ?
C12 N5 H5B 126.5 . . ?
C19 N6 C18 113.0(3) . . ?
C19 N6 C27 110.6(3) . . ?
C18 N6 C27 111.4(3) . . ?
C20 N7 C26 106.9(4) . . ?
C20 N7 Cu2 130.5(3) . . ?
C26 N7 Cu2 122.6(3) . . ?
C20 N8 C21 108.7(4) . . ?
C20 N8 H8A 125.6 . . ?
C21 N8 H8A 125.6 . . ?
C28 N9 C34 105.1(4) . . ?
C28 N9 Cu1 128.5(3) . . ?
C34 N9 Cu1 123.9(3) . . ?
C28 N10 C29 108.9(4) . . ?
C28 N10 H10A 125.6 . . ?
C29 N10 H10A 125.6 . . ?
P1 O1 Cu1 148.1(2) . 2_655 ?
P1 O3 H3A 109.5 . . ?
P2 O4 Cu2 146.59(19) . 2_745 ?
P2 O6 H6C 109.0 . . ?
O2 P1 O1 115.2(2) . . ?
O2 P1 O3 110.34(18) . . ?
O1 P1 O3 108.06(19) . . ?
O2 P1 C1 105.6(2) . . ?
O1 P1 C1 109.82(19) . . ?
O3 P1 C1 107.5(2) . . ?
O5 P2 O4 116.44(19) . . ?
O5 P2 O6 108.01(18) . . ?
O4 P2 O6 108.48(19) . . ?
O5 P2 C18 106.8(2) . . ?
O4 P2 C18 109.50(19) . . ?
O6 P2 C18 107.3(2) . . ?
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
C1 N1 1.449(5) . ?
C1 P1 1.806(5) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.452(5) . ?
C2 C3 1.516(6) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 N3 1.329(6) . ?
C3 N2 1.387(6) . ?
C4 N3 1.354(5) . ?
C4 C5 1.395(6) . ?
C4 C9 1.426(6) . ?
C5 C6 1.359(7) . ?
C5 H5C 0.9300 . ?
C6 C7 1.391(7) . ?
C6 H6B 0.9300 . ?
C7 C8 1.356(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.373(6) . ?
C8 H8B 0.9300 . ?
C9 N2 1.383(5) . ?
C10 N1 1.415(5) . ?
C10 C11 1.499(6) . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 N4 1.330(6) . ?
C11 N5 1.375(5) . ?
C12 N5 1.376(6) . ?
C12 C17 1.391(6) . ?
C12 C13 1.402(6) . ?
C13 C14 1.383(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.337(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.411(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.406(6) . ?
C16 H16A 0.9300 . ?
C17 N4 1.375(5) . ?
C18 N6 1.495(5) . ?
C18 P2 1.780(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.424(6) . ?
C19 N6 1.482(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N7 1.297(6) . ?
C20 N8 1.374(6) . ?
C21 C22 1.355(6) . ?
C21 N8 1.375(5) . ?
C21 C26 1.399(6) . ?
C22 C23 1.414(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.402(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.421(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.369(6) . ?
C25 H25A 0.9300 . ?
C26 N7 1.390(5) . ?
C27 N6 1.501(6) . ?
C27 C28 1.501(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N10 1.262(5) . ?
C28 N9 1.301(5) . ?
C29 N10 1.320(6) . ?
C29 C34 1.391(6) . ?
C29 C30 1.433(7) . ?
C30 C31 1.381(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.432(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.354(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.400(7) . ?
C33 H33A 0.9300 . ?
C34 N9 1.371(5) . ?
Cu1 N2 1.889(4) . ?
Cu1 N9 1.949(3) . ?
Cu1 O1 2.100(3) 2_645 ?
Cu2 N7 1.906(4) . ?
Cu2 N4 1.908(3) . ?
Cu2 O4 2.093(3) 2_755 ?
N3 H3B 0.8600 . ?
N5 H5B 0.8600 . ?
N8 H8A 0.8600 . ?
N10 H10A 0.8600 . ?
O1 P1 1.528(3) . ?
O1 Cu1 2.100(3) 2_655 ?
O2 P1 1.512(3) . ?
O3 P1 1.605(4) . ?
O3 H3A 0.8200 . ?
O4 P2 1.527(3) . ?
O4 Cu2 2.093(3) 2_745 ?
O5 P2 1.512(4) . ?
O6 P2 1.565(3) . ?
O6 H6C 0.9600 . ?
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
O6 H6C O2 0.96 2.11 2.639(4) 112.9 1_545
N8 H8A O2 0.86 1.98 2.824(5) 166.3 1_545
O3 H3A O5 0.82 1.77 2.587(4) 170.7 1_565
N3 H3B O5 0.86 1.99 2.825(5) 163.0 1_565
O6 H6C N6 0.96 2.63 3.105(5) 111.0 .
N5 H5B O2 0.86 1.96 2.824(5) 178.4 .
N10 H10A O5 0.86 2.01 2.862(5) 172.7 .
