#------------------------------------------------------------------------------
#$Date: 2019-11-22 17:47:19 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552953.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_1552953
loop_
_publ_author_name
'Venkatramaiah, N.'
'Pereira, Carla F.'
'Mendes, Ricardo F.'
'Paz, Filipe A Almeida'
'Tomé, João P C'
_publ_section_title
;
 Phosphonate appended porphyrins as versatile chemosensors for selective
 detection of trinitrotoluene.
;
_journal_issue                   8
_journal_name_full               'Analytical chemistry'
_journal_page_first              4515
_journal_page_last               4522
_journal_paper_doi               10.1021/acs.analchem.5b00772
_journal_volume                  87
_journal_year                    2015
_chemical_formula_moiety         'C61 H668 N4 O12 P4, 0.7(H2 O)'
_chemical_formula_sum            'C61 H69.4 N4 O12.7 P4'
_chemical_formula_weight         1185.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '08 July 2014'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                97.941(4)
_cell_angle_beta                 94.830(4)
_cell_angle_gamma                96.958(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5913(5)
_cell_length_b                   13.2499(10)
_cell_length_c                   17.1269(12)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.41
_cell_volume                     1462.74(19)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Kappa APEX II'
_diffrn_measurement_method       'ω / φ 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  0.0448
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24636
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.523
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Plate
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7372
_exptl_transmission_factor_min   0.7278
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1403P)²+1.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4209
_reflns_number_total             6667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ac5b00772_si_001.cif
_cod_data_source_block           H2TPPE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C61 H69.40 N4 O12.70 P4'
_cod_database_code               1552953
_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.
;
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_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
C1 C 0.4340(5) 0.0630(3) 0.81069(19) 0.0263(7) Uani 1 1 d . . . . .
C2 C 0.3034(5) 0.0990(3) 0.86613(19) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.1469(6) 0.1626(3) 0.8494(2) 0.0328(8) Uani 1 1 d . . . . .
H3 H 0.112(7) 0.183(3) 0.800(3) 0.049 Uiso 1 1 d . U . . .
C4 C 0.0620(6) 0.1851(3) 0.9176(2) 0.0320(8) Uani 1 1 d . . . . .
H4 H -0.038(7) 0.232(3) 0.929(3) 0.048 Uiso 1 1 d . U . . .
C5 C 0.1673(5) 0.1355(3) 0.97592(19) 0.0247(7) Uani 1 1 d . . . . .
C6 C 0.1220(5) 0.1435(3) 1.05525(19) 0.0241(7) Uani 1 1 d . . . . .
C7 C 0.2055(5) 0.0916(3) 1.11300(19) 0.0250(7) Uani 1 1 d . . . . .
C8 C 0.1695(6) 0.1011(3) 1.1949(2) 0.0305(8) Uani 1 1 d . . . . .
H8 H 0.065(7) 0.146(3) 1.215(3) 0.046 Uiso 1 1 d . U . . .
C9 C 0.2907(6) 0.0436(3) 1.2316(2) 0.0301(8) Uani 1 1 d . . . . .
H9 H 0.298(7) 0.041(3) 1.281(3) 0.045 Uiso 1 1 d . U . . .
C10 C 0.4091(5) -0.0043(3) 1.17513(18) 0.0251(7) Uani 1 1 d . . . . .
C11 C 0.4031(5) 0.0903(3) 0.72851(19) 0.0271(7) Uani 1 1 d . . . . .
C12 C 0.2193(6) 0.0563(3) 0.6802(2) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.103(7) 0.013(3) 0.697(3) 0.048 Uiso 1 1 d . U . . .
C13 C 0.1930(6) 0.0830(3) 0.6052(2) 0.0326(8) Uani 1 1 d . . . . .
H13 H 0.067(7) 0.058(4) 0.576(3) 0.049 Uiso 1 1 d . U . . .
C14 C 0.3467(6) 0.1439(3) 0.5765(2) 0.0328(8) Uani 1 1 d . . . . .
C15 C 0.5309(6) 0.1779(3) 0.6243(2) 0.0397(10) Uani 1 1 d . . . . .
H15 H 0.642(8) 0.221(4) 0.606(3) 0.060 Uiso 1 1 d . U . . .
C16 C 0.5579(6) 0.1511(3) 0.7000(2) 0.0370(9) Uani 1 1 d . . . . .
H16 H 0.678(8) 0.170(4) 0.733(3) 0.056 Uiso 1 1 d . U . . .
C17 C -0.0139(5) 0.2213(3) 1.08244(19) 0.0259(7) Uani 1 1 d . . . . .
C18 C -0.2043(5) 0.1922(3) 1.1088(2) 0.0304(8) Uani 1 1 d . . . . .
H18 H -0.245(7) 0.117(4) 1.108(3) 0.046 Uiso 1 1 d . U . . .
C19 C -0.3193(6) 0.2657(3) 1.1402(2) 0.0340(8) Uani 1 1 d . . . . .
H19 H -0.454(7) 0.244(3) 1.164(3) 0.051 Uiso 1 1 d . U . . .
C20 C -0.2463(6) 0.3699(3) 1.1462(2) 0.0323(8) Uani 1 1 d . . . . .
C21 C -0.0610(6) 0.3984(3) 1.1173(2) 0.0362(9) Uani 1 1 d . . . . .
H21 H -0.015(7) 0.467(4) 1.114(3) 0.054 Uiso 1 1 d . U . . .
C22 C 0.0541(6) 0.3249(3) 1.0857(2) 0.0336(8) Uani 1 1 d . . . . .
H22 H 0.179(7) 0.338(3) 1.062(3) 0.050 Uiso 1 1 d . U . . .
C23 C 0.6601(8) 0.1749(5) 0.4268(3) 0.0557(13) Uani 1 1 d D . . . .
H23X H 0.596(10) 0.108(5) 0.426(4) 0.084 Uiso 1 1 d . U . . .
H23Y H 0.770(10) 0.164(5) 0.468(4) 0.084 Uiso 1 1 d . U . . .
C24 C 0.7315(9) 0.2184(5) 0.3580(3) 0.0660(15) Uani 1 1 d D . . . .
H24A H 0.6152 0.2146 0.3176 0.099 Uiso 1 1 calc R U . . .
H24B H 0.8358 0.1793 0.3360 0.099 Uiso 1 1 calc R U . . .
H24C H 0.7910 0.2904 0.3746 0.099 Uiso 1 1 calc R U . . .
C29 C -0.6767(10) 0.4588(5) 1.2833(4) 0.0834(19) Uani 1 1 d D . . . .
H29A H -0.5952 0.5070 1.3273 0.100 Uiso 1 1 calc R U . . .
H29B H -0.7593 0.4989 1.2512 0.100 Uiso 1 1 calc R U . . .
C30 C -0.8109(11) 0.3839(6) 1.3149(4) 0.097(2) Uani 1 1 d D . . . .
H30A H -0.8889 0.3353 1.2712 0.145 Uiso 1 1 calc R U . . .
H30B H -0.9062 0.4189 1.3464 0.145 Uiso 1 1 calc R U . . .
H30C H -0.7288 0.3465 1.3485 0.145 Uiso 1 1 calc R U . . .
C31A C 0.2351(10) 0.3620(5) 0.5519(4) 0.1230(14) Uiso 0.5 1 d . U P A 1
H31A H 0.3803 0.3880 0.5475 0.148 Uiso 0.5 1 calc R U P A 1
H31B H 0.2273 0.3409 0.6049 0.148 Uiso 0.5 1 calc R U P A 1
C32 C 0.111(3) 0.4453(9) 0.5454(11) 0.1230(14) Uiso 0.5 1 d D U P A 1
H32A H 0.1116 0.4643 0.4921 0.185 Uiso 0.5 1 calc R U P A 1
H32B H 0.1676 0.5051 0.5847 0.185 Uiso 0.5 1 calc R U P A 1
H32C H -0.0310 0.4223 0.5549 0.185 Uiso 0.5 1 calc R U P A 1
C31B C 0.2351(10) 0.3620(5) 0.5519(4) 0.1230(14) Uiso 1 1 d . U . B 2
H31C H 0.2728 0.4247 0.5280 0.148 Uiso 1 1 calc R U . B 2
H31D H 0.3518 0.3511 0.5887 0.148 Uiso 1 1 calc R U . B 2
C33 C 0.022(3) 0.3678(13) 0.5966(9) 0.1230(14) Uiso 0.5 1 d D U P B 2
H33A H -0.0599 0.4153 0.5734 0.185 Uiso 0.5 1 calc R U P B 2
H33B H 0.0582 0.3924 0.6533 0.185 Uiso 0.5 1 calc R U P B 2
H33C H -0.0577 0.2992 0.5894 0.185 Uiso 0.5 1 calc R U P B 2
N1 N 0.3127(4) 0.0825(2) 0.94372(15) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.3498(4) 0.0257(2) 1.10392(16) 0.0243(6) Uani 1 1 d . . . . .
H1X H 0.393(6) 0.008(3) 1.060(3) 0.036 Uiso 1 1 d . U . . .
O1 O 0.5124(4) 0.2368(2) 0.46171(15) 0.0433(7) Uani 1 1 d D . . . .
O2 O 0.1936(5) 0.1015(3) 0.42051(15) 0.0507(8) Uani 1 1 d . . . . .
O3 O 0.1717(5) 0.2745(3) 0.49301(17) 0.0558(9) Uani 1 1 d D . . . .
O4 O -0.5101(5) 0.5063(2) 1.1251(2) 0.0541(8) Uani 1 1 d D . . . .
O5 O -0.5406(6) 0.4073(3) 1.23451(19) 0.0614(10) Uani 1 1 d D . . . .
O6 O -0.2370(6) 0.5512(3) 1.2423(3) 0.0958(15) Uani 1 1 d . U . . .
P1 P 0.30106(16) 0.18267(8) 0.48095(5) 0.0361(3) Uani 1 1 d . . . . .
P2 P -0.37669(18) 0.46841(9) 1.19266(7) 0.0459(3) Uani 1 1 d . . . . .
O1W O -0.015(2) 0.2941(10) 0.6928(8) 0.094(4) Uani 0.35 1 d . . P . .
C34 C -0.4577(14) 0.5948(6) 1.0886(6) 0.1230(14) Uiso 1 1 d D U . . .
H34A H -0.3383 0.6382 1.1206 0.148 Uiso 1 1 calc R U . . .
H34B H -0.4151 0.5724 1.0355 0.148 Uiso 1 1 calc R U . . .
C35 C -0.6183(14) 0.6550(6) 1.0799(5) 0.1230(14) Uiso 1 1 d D U . . .
H35A H -0.7252 0.6182 1.0392 0.185 Uiso 1 1 calc R U . . .
H35B H -0.5643 0.7205 1.0641 0.185 Uiso 1 1 calc R U . . .
H35C H -0.6770 0.6681 1.1305 0.185 Uiso 1 1 calc R U . . .
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'
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
C10 C1 C2 126.0(3) 2_657 .
C10 C1 C11 116.5(3) 2_657 .
C2 C1 C11 117.5(3) . .
N1 C2 C1 125.1(3) . .
N1 C2 C3 110.9(3) . .
C1 C2 C3 124.0(3) . .
C4 C3 C2 106.5(3) . .
C4 C3 H3 128(3) . .
C2 C3 H3 126(3) . .
C3 C4 C5 106.6(3) . .
C3 C4 H4 128(3) . .
C5 C4 H4 125(3) . .
N1 C5 C6 126.1(3) . .
N1 C5 C4 111.1(3) . .
C6 C5 C4 122.8(3) . .
C7 C6 C5 125.9(3) . .
C7 C6 C17 116.4(3) . .
C5 C6 C17 117.4(3) . .
N2 C7 C6 126.6(3) . .
N2 C7 C8 105.9(3) . .
C6 C7 C8 127.4(3) . .
C9 C8 C7 108.7(3) . .
C9 C8 H8 132(2) . .
C7 C8 H8 120(2) . .
C8 C9 C10 108.6(3) . .
C8 C9 H9 124(3) . .
C10 C9 H9 127(3) . .
N2 C10 C1 126.0(3) . 2_657
N2 C10 C9 106.3(3) . .
C1 C10 C9 127.5(3) 2_657 .
C16 C11 C12 119.0(3) . .
C16 C11 C1 119.9(3) . .
C12 C11 C1 121.1(3) . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 117(3) . .
C11 C12 H12 123(3) . .
C12 C13 C14 121.0(4) . .
C12 C13 H13 117(3) . .
C14 C13 H13 122(3) . .
C13 C14 C15 119.1(3) . .
C13 C14 P1 119.5(3) . .
C15 C14 P1 121.3(3) . .
C16 C15 C14 120.1(4) . .
C16 C15 H15 119(3) . .
C14 C15 H15 121(3) . .
C11 C16 C15 120.6(4) . .
C11 C16 H16 116(3) . .
C15 C16 H16 123(3) . .
C22 C17 C18 118.7(3) . .
C22 C17 C6 119.6(3) . .
C18 C17 C6 121.6(3) . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 123(3) . .
C17 C18 H18 116(3) . .
C18 C19 C20 120.3(3) . .
C18 C19 H19 120(3) . .
C20 C19 H19 119(3) . .
C21 C20 C19 118.9(3) . .
C21 C20 P2 118.4(3) . .
C19 C20 P2 122.7(3) . .
C22 C21 C20 120.8(4) . .
C22 C21 H21 118(3) . .
C20 C21 H21 121(3) . .
C17 C22 C21 120.6(3) . .
C17 C22 H22 113(3) . .
C21 C22 H22 126(3) . .
O1 C23 C24 109.1(4) . .
O1 C23 H23X 102(4) . .
C24 C23 H23X 126(4) . .
O1 C23 H23Y 111(3) . .
C24 C23 H23Y 116(3) . .
H23X C23 H23Y 90(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C29 O5 109.7(5) . .
C30 C29 H29A 109.7 . .
O5 C29 H29A 109.7 . .
C30 C29 H29B 109.7 . .
O5 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O3 C31A C32 113.2(8) . .
O3 C31A H31A 108.9 . .
C32 C31A H31A 108.9 . .
O3 C31A H31B 108.9 . .
C32 C31A H31B 108.9 . .
H31A C31A H31B 107.7 . .
C31A C32 H32A 109.5 . .
C31A C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31A C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C5 N1 C2 104.9(3) . .
C7 N2 C10 110.6(3) . .
C7 N2 H1X 123(3) . .
C10 N2 H1X 127(3) . .
C23 O1 P1 119.8(3) . .
C31A O3 P1 122.0(4) . .
C34 O4 P2 126.6(5) . .
C29 O5 P2 121.5(4) . .
O2 P1 O3 110.05(19) . .
O2 P1 O1 116.49(16) . .
O3 P1 O1 102.38(18) . .
O2 P1 C14 114.12(18) . .
O3 P1 C14 106.29(17) . .
O1 P1 C14 106.43(17) . .
O6 P2 O5 117.0(3) . .
O6 P2 O4 113.5(3) . .
O5 P2 O4 102.7(2) . .
O6 P2 C20 112.9(2) . .
O5 P2 C20 102.77(18) . .
O4 P2 C20 106.85(18) . .
C35 C34 O4 114.1(7) . .
C35 C34 H34A 108.7 . .
O4 C34 H34A 108.7 . .
C35 C34 H34B 108.7 . .
O4 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.392(5) 2_657
C1 C2 1.408(5) .
C1 C11 1.505(4) .
C2 N1 1.374(4) .
C2 C3 1.443(5) .
C3 C4 1.348(5) .
C3 H3 0.94(5) .
C4 C5 1.445(5) .
C4 H4 0.98(5) .
C5 N1 1.364(4) .
C5 C6 1.408(4) .
C6 C7 1.394(5) .
C6 C17 1.497(5) .
C7 N2 1.371(4) .
C7 C8 1.433(4) .
C8 C9 1.345(5) .
C8 H8 1.02(5) .
C9 C10 1.423(5) .
C9 H9 0.84(5) .
C10 N2 1.375(4) .
C10 C1 1.392(5) 2_657
C11 C16 1.386(5) .
C11 C12 1.396(5) .
C12 C13 1.383(5) .
C12 H12 0.99(5) .
C13 C14 1.384(5) .
C13 H13 0.93(5) .
C14 C15 1.395(6) .
C14 P1 1.794(4) .
C15 C16 1.394(5) .
C15 H15 0.97(5) .
C16 H16 0.92(5) .
C17 C22 1.383(5) .
C17 C18 1.398(5) .
C18 C19 1.384(5) .
C18 H18 1.00(4) .
C19 C20 1.393(5) .
C19 H19 1.03(5) .
C20 C21 1.386(5) .
C20 P2 1.783(4) .
C21 C22 1.385(5) .
C21 H21 0.93(5) .
C22 H22 0.96(5) .
C23 O1 1.460(5) .
C23 C24 1.469(6) .
C23 H23X 0.93(7) .
C23 H23Y 1.01(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C29 C30 1.441(8) .
C29 O5 1.444(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31A O3 1.423(7) .
C31A C32 1.464(14) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N2 H1X 0.84(4) .
O1 P1 1.570(3) .
O2 P1 1.454(3) .
O3 P1 1.569(3) .
O4 C34 1.425(8) .
O4 P2 1.568(4) .
O5 P2 1.554(4) .
O6 P2 1.463(4) .
C34 C35 1.410(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
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_4
C10 C1 C2 N1 0.8(6) 2_657 .
C11 C1 C2 N1 -178.9(3) . .
C10 C1 C2 C3 177.8(3) 2_657 .
C11 C1 C2 C3 -1.9(5) . .
N1 C2 C3 C4 0.3(4) . .
C1 C2 C3 C4 -177.1(3) . .
C2 C3 C4 C5 0.2(4) . .
C3 C4 C5 N1 -0.7(4) . .
C3 C4 C5 C6 178.9(3) . .
N1 C5 C6 C7 -5.8(6) . .
C4 C5 C6 C7 174.7(3) . .
N1 C5 C6 C17 168.5(3) . .
C4 C5 C6 C17 -11.0(5) . .
C5 C6 C7 N2 1.7(6) . .
C17 C6 C7 N2 -172.6(3) . .
C5 C6 C7 C8 177.1(3) . .
C17 C6 C7 C8 2.8(5) . .
N2 C7 C8 C9 0.7(4) . .
C6 C7 C8 C9 -175.5(3) . .
C7 C8 C9 C10 0.3(4) . .
C8 C9 C10 N2 -1.1(4) . .
C8 C9 C10 C1 174.0(3) . 2_657
C10 C1 C11 C16 -63.1(5) 2_657 .
C2 C1 C11 C16 116.6(4) . .
C10 C1 C11 C12 117.6(4) 2_657 .
C2 C1 C11 C12 -62.6(5) . .
C16 C11 C12 C13 0.1(6) . .
C1 C11 C12 C13 179.4(3) . .
C11 C12 C13 C14 -0.3(6) . .
C12 C13 C14 C15 0.4(6) . .
C12 C13 C14 P1 -176.5(3) . .
C13 C14 C15 C16 -0.4(6) . .
P1 C14 C15 C16 176.5(3) . .
C12 C11 C16 C15 -0.1(6) . .
C1 C11 C16 C15 -179.4(4) . .
C14 C15 C16 C11 0.2(7) . .
C7 C6 C17 C22 109.3(4) . .
C5 C6 C17 C22 -65.6(4) . .
C7 C6 C17 C18 -67.3(4) . .
C5 C6 C17 C18 117.9(4) . .
C22 C17 C18 C19 -2.3(5) . .
C6 C17 C18 C19 174.3(3) . .
C17 C18 C19 C20 -0.2(6) . .
C18 C19 C20 C21 2.5(6) . .
C18 C19 C20 P2 -175.2(3) . .
C19 C20 C21 C22 -2.4(6) . .
P2 C20 C21 C22 175.4(3) . .
C18 C17 C22 C21 2.4(6) . .
C6 C17 C22 C21 -174.2(3) . .
C20 C21 C22 C17 -0.1(6) . .
C6 C5 N1 C2 -178.7(3) . .
C4 C5 N1 C2 0.9(4) . .
C1 C2 N1 C5 176.6(3) . .
C3 C2 N1 C5 -0.7(4) . .
C6 C7 N2 C10 174.8(3) . .
C8 C7 N2 C10 -1.4(4) . .
C1 C10 N2 C7 -173.6(3) 2_657 .
C9 C10 N2 C7 1.6(4) . .
C24 C23 O1 P1 130.9(4) . .
C32 C31A O3 P1 171.2(9) . .
C30 C29 O5 P2 -179.6(5) . .
C31A O3 P1 O2 176.4(4) . .
C31A O3 P1 O1 -59.1(4) . .
C31A O3 P1 C14 52.3(4) . .
C23 O1 P1 O2 -44.3(4) . .
C23 O1 P1 O3 -164.4(3) . .
C23 O1 P1 C14 84.3(3) . .
C13 C14 P1 O2 -42.4(4) . .
C15 C14 P1 O2 140.7(4) . .
C13 C14 P1 O3 79.1(4) . .
C15 C14 P1 O3 -97.8(4) . .
C13 C14 P1 O1 -172.3(3) . .
C15 C14 P1 O1 10.8(4) . .
C29 O5 P2 O6 52.9(5) . .
C29 O5 P2 O4 -72.1(5) . .
C29 O5 P2 C20 177.1(4) . .
C34 O4 P2 O6 26.7(6) . .
C34 O4 P2 O5 153.9(5) . .
C34 O4 P2 C20 -98.3(5) . .
C21 C20 P2 O6 -39.4(4) . .
C19 C20 P2 O6 138.3(4) . .
C21 C20 P2 O5 -166.3(3) . .
C19 C20 P2 O5 11.4(4) . .
C21 C20 P2 O4 85.9(3) . .
C19 C20 P2 O4 -96.4(4) . .
P2 O4 C34 C35 -134.5(7) . .
