#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310926.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_4310926
loop_
_publ_author_name
'Paul Sood'
'Mohan Koutha'
'Maomian Fan'
'Yaroslav Klichko'
'Hongming Zhang'
'Michael Lattman'
_publ_section_title
;
 Phosphorus-Based p-tert-Butylcalix[5]arene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2975
_journal_page_last               2980
_journal_paper_doi               10.1021/ic035359d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C66 H86 N2 O5 P2'
_chemical_formula_weight         1049.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.886(4)
_cell_length_b                   24.733(6)
_cell_length_c                   18.573(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     6169(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.045
_diffrn_reflns_av_sigmaI/netI    0.117
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6939
_diffrn_reflns_theta_full        21.01
_diffrn_reflns_theta_max         21.01
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        5.50
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  n/a
_exptl_absorpt_correction_T_min  n/a
_exptl_absorpt_correction_type   n/a
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.144
_refine_ls_R_factor_gt           0.062
_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)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.130
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                3599
_reflns_number_total             6601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035359dsi20031124_025643_1.cif
_cod_data_source_block           1(mf-39p5)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        '[C59H78N2O5P2] . [C7H8]'
_cod_database_code               4310926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.17457(11) 0.24604(6) 0.13703(8) 0.0325(4) Uani 1 d . . .
P2 P 0.34652(11) 0.23791(6) 0.32678(8) 0.0344(4) Uani 1 d . . .
O1 O 0.1161(3) 0.19803(18) 0.2635(2) 0.0560(12) Uani 1 d . . .
H1 H 0.1691 0.2052 0.2933 0.084 Uiso 1 calc R . .
O2 O 0.0558(2) 0.23526(13) 0.08969(18) 0.0329(9) Uani 1 d . . .
O3 O 0.2071(2) 0.29433(13) 0.08686(17) 0.0303(9) Uani 1 d . . .
O4 O 0.3272(2) 0.30281(14) 0.30927(18) 0.0326(9) Uani 1 d . . .
O5 O 0.3641(3) 0.23821(14) 0.41831(18) 0.0358(10) Uani 1 d . . .
N1 N 0.2290(3) 0.19611(17) 0.1012(3) 0.0389(12) Uani 1 d . . .
N2 N 0.4612(3) 0.22354(18) 0.3238(2) 0.0410(13) Uani 1 d . . .
C3 C 0.2258(5) 0.1923(2) 0.0228(3) 0.0593(19) Uani 1 d . . .
H3A H 0.2363 0.2274 0.0042 0.089 Uiso 1 calc R . .
H3B H 0.1619 0.1788 -0.0041 0.089 Uiso 1 calc R . .
H3C H 0.2770 0.1681 0.0162 0.089 Uiso 1 calc R . .
C4 C 0.2201(5) 0.1431(2) 0.1337(3) 0.063(2) Uani 1 d . . .
H4A H 0.2191 0.1474 0.1849 0.094 Uiso 1 calc R . .
H4B H 0.2758 0.1210 0.1308 0.094 Uiso 1 calc R . .
H4C H 0.1595 0.1261 0.1068 0.094 Uiso 1 calc R . .
C5 C 0.4735(5) 0.1954(3) 0.2573(4) 0.077(2) Uani 1 d . . .
H5A H 0.4102 0.1817 0.2295 0.115 Uiso 1 calc R . .
H5B H 0.5192 0.1659 0.2719 0.115 Uiso 1 calc R . .
H5C H 0.4992 0.2201 0.2269 0.115 Uiso 1 calc R . .
C6 C 0.5516(4) 0.2443(3) 0.3716(3) 0.0549(18) Uani 1 d . . .
H6A H 0.5371 0.2617 0.4139 0.082 Uiso 1 calc R . .
H6B H 0.5808 0.2700 0.3447 0.082 Uiso 1 calc R . .
H6C H 0.5974 0.2151 0.3883 0.082 Uiso 1 calc R . .
C11 C 0.0516(5) 0.1767(2) 0.3007(3) 0.0370(15) Uani 1 d . . .
C12 C 0.0779(4) 0.16711(19) 0.3766(3) 0.0317(14) Uani 1 d . . .
C13 C 0.0057(4) 0.1433(2) 0.4067(3) 0.0410(16) Uani 1 d . . .
H13A H 0.0226 0.1356 0.4574 0.049 Uiso 1 calc R . .
C14 C -0.0899(4) 0.1306(2) 0.3655(3) 0.0378(15) Uani 1 d . . .
C15 C -0.1111(4) 0.1418(2) 0.2890(3) 0.0391(15) Uani 1 d . . .
H15A H -0.1742 0.1336 0.2594 0.047 Uiso 1 calc R . .
C16 C -0.0425(4) 0.1643(2) 0.2558(3) 0.0340(15) Uani 1 d . . .
C17 C -0.1654(5) 0.1055(3) 0.4028(4) 0.068(2) Uani 1 d . . .
C18 C -0.1234(8) 0.0569(5) 0.4472(8) 0.239(9) Uani 1 d . . .
H18A H -0.0824 0.0681 0.4946 0.359 Uiso 1 calc R . .
H18B H -0.0840 0.0367 0.4210 0.359 Uiso 1 calc R . .
H18C H -0.1767 0.0347 0.4545 0.359 Uiso 1 calc R . .
C19 C -0.1905(8) 0.1454(5) 0.4550(6) 0.208(7) Uani 1 d . . .
H19A H -0.1307 0.1631 0.4824 0.311 Uiso 1 calc R . .
H19B H -0.2212 0.1272 0.4890 0.311 Uiso 1 calc R . .
H19C H -0.2357 0.1719 0.4274 0.311 Uiso 1 calc R . .
C20 C -0.2601(7) 0.0892(5) 0.3482(5) 0.169(6) Uani 1 d . . .
H20A H -0.2503 0.0555 0.3255 0.254 Uiso 1 calc R . .
H20B H -0.2788 0.1165 0.3105 0.254 Uiso 1 calc R . .
H20C H -0.3118 0.0852 0.3736 0.254 Uiso 1 calc R . .
C21 C -0.0214(4) 0.2622(2) 0.1107(3) 0.0302(14) Uani 1 d . . .
C22 C -0.0782(4) 0.2353(2) 0.1519(3) 0.0318(14) Uani 1 d . . .
C23 C -0.1543(4) 0.2637(2) 0.1698(3) 0.0368(15) Uani 1 d . . .
H23A H -0.1923 0.2462 0.1973 0.044 Uiso 1 calc R . .
C24 C -0.1776(4) 0.3172(2) 0.1490(3) 0.0364(15) Uani 1 d . . .
C25 C -0.1208(4) 0.3413(2) 0.1060(3) 0.0349(15) Uani 1 d . . .
H25A H -0.1356 0.3766 0.0899 0.042 Uiso 1 calc R . .
C26 C -0.0427(4) 0.3150(2) 0.0858(3) 0.0291(14) Uani 1 d . . .
C27 C -0.2644(4) 0.3448(2) 0.1707(3) 0.0457(16) Uani 1 d . . .
C28 C -0.2819(5) 0.4022(2) 0.1407(4) 0.062(2) Uani 1 d . . .
H28A H -0.3398 0.4169 0.1529 0.093 Uiso 1 calc R . .
H28B H -0.2922 0.4017 0.0876 0.093 Uiso 1 calc R . .
H28C H -0.2250 0.4241 0.1627 0.093 Uiso 1 calc R . .
C29 C -0.3607(4) 0.3126(3) 0.1400(4) 0.063(2) Uani 1 d . . .
H29A H -0.3537 0.2771 0.1615 0.094 Uiso 1 calc R . .
H29B H -0.3732 0.3097 0.0869 0.094 Uiso 1 calc R . .
H29C H -0.4154 0.3308 0.1524 0.094 Uiso 1 calc R . .
C30 C -0.2440(5) 0.3464(3) 0.2561(3) 0.0619(19) Uani 1 d . . .
H30A H -0.2355 0.3103 0.2755 0.093 Uiso 1 calc R . .
H30B H -0.2992 0.3632 0.2698 0.093 Uiso 1 calc R . .
H30C H -0.1846 0.3669 0.2765 0.093 Uiso 1 calc R . .
C31 C 0.1955(4) 0.3485(2) 0.1067(3) 0.0281(14) Uani 1 d . . .
C32 C 0.1049(4) 0.3737(2) 0.0779(3) 0.0289(14) Uani 1 d . . .
C33 C 0.1015(4) 0.4291(2) 0.0892(3) 0.0330(14) Uani 1 d . . .
H33A H 0.0412 0.4467 0.0699 0.040 Uiso 1 calc R . .
C34 C 0.1812(4) 0.4599(2) 0.1271(3) 0.0324(14) Uani 1 d . . .
C35 C 0.2688(4) 0.4316(2) 0.1594(3) 0.0340(15) Uani 1 d . . .
H35A H 0.3229 0.4506 0.1880 0.041 Uiso 1 calc R . .
C36 C 0.2778(4) 0.3764(2) 0.1505(3) 0.0279(14) Uani 1 d . . .
C37 C 0.1782(5) 0.5222(2) 0.1286(3) 0.0423(16) Uani 1 d . . .
C38 C 0.2594(5) 0.5466(2) 0.1909(3) 0.075(2) Uani 1 d . . .
H38A H 0.2527 0.5333 0.2380 0.112 Uiso 1 calc R . .
H38B H 0.2534 0.5852 0.1897 0.112 Uiso 1 calc R . .
H38C H 0.3235 0.5365 0.1844 0.112 Uiso 1 calc R . .
C39 C 0.1929(5) 0.5418(2) 0.0543(3) 0.0532(18) Uani 1 d . . .
H39A H 0.1445 0.5250 0.0144 0.080 Uiso 1 calc R . .
H39B H 0.2586 0.5324 0.0508 0.080 Uiso 1 calc R . .
H39C H 0.1848 0.5804 0.0510 0.080 Uiso 1 calc R . .
C40 C 0.0763(5) 0.5426(2) 0.1370(4) 0.073(2) Uani 1 d . . .
H40A H 0.0251 0.5327 0.0937 0.109 Uiso 1 calc R . .
H40B H 0.0781 0.5812 0.1422 0.109 Uiso 1 calc R . .
H40C H 0.0625 0.5265 0.1803 0.109 Uiso 1 calc R . .
C41 C 0.3961(4) 0.3445(2) 0.3237(3) 0.0291(14) Uani 1 d . . .
C42 C 0.4239(4) 0.3673(2) 0.2637(3) 0.0292(14) Uani 1 d . . .
C43 C 0.4904(4) 0.4100(2) 0.2765(3) 0.0340(14) Uani 1 d . . .
H43A H 0.5097 0.4249 0.2363 0.041 Uiso 1 calc R . .
C44 C 0.5298(4) 0.4318(2) 0.3474(3) 0.0362(15) Uani 1 d . . .
C45 C 0.4966(4) 0.4085(2) 0.4048(3) 0.0345(15) Uani 1 d . . .
H45A H 0.5203 0.4225 0.4525 0.041 Uiso 1 calc R . .
C46 C 0.4305(4) 0.3657(2) 0.3955(3) 0.0288(14) Uani 1 d . . .
C47 C 0.6024(5) 0.4800(2) 0.3621(3) 0.0479(17) Uani 1 d . . .
C48 C 0.6984(6) 0.4611(3) 0.4166(5) 0.112(3) Uani 1 d . . .
H48A H 0.6830 0.4459 0.4600 0.168 Uiso 1 calc R . .
H48B H 0.7426 0.4912 0.4310 0.168 Uiso 1 calc R . .
H48C H 0.7299 0.4341 0.3932 0.168 Uiso 1 calc R . .
C49 C 0.6294(6) 0.4999(3) 0.2930(4) 0.090(3) Uani 1 d . . .
H49A H 0.6598 0.4711 0.2720 0.135 Uiso 1 calc R . .
H49B H 0.6753 0.5296 0.3058 0.135 Uiso 1 calc R . .
H49C H 0.5704 0.5118 0.2574 0.135 Uiso 1 calc R . .
C50 C 0.5562(7) 0.5263(3) 0.3952(5) 0.121(4) Uani 1 d . . .
H50A H 0.5504 0.5163 0.4439 0.181 Uiso 1 calc R . .
H50B H 0.4913 0.5340 0.3638 0.181 Uiso 1 calc R . .
H50C H 0.5975 0.5578 0.3989 0.181 Uiso 1 calc R . .
C51 C 0.2888(4) 0.2657(2) 0.4417(3) 0.0311(14) Uani 1 d . . .
C52 C 0.3066(4) 0.3193(2) 0.4630(3) 0.0300(14) Uani 1 d . . .
C53 C 0.2335(4) 0.3478(2) 0.4864(3) 0.0395(15) Uani 1 d . . .
H53A H 0.2458 0.3834 0.5019 0.047 Uiso 1 calc R . .
C54 C 0.1431(4) 0.3245(2) 0.4873(3) 0.0355(15) Uani 1 d . . .
C55 C 0.1283(4) 0.2705(2) 0.4660(3) 0.0344(15) Uani 1 d . . .
H55A H 0.0686 0.2539 0.4672 0.041 Uiso 1 calc R . .
C56 C 0.2001(4) 0.2403(2) 0.4429(3) 0.0306(14) Uani 1 d . . .
C57 C 0.0634(5) 0.3556(3) 0.5126(4) 0.0556(18) Uani 1 d . . .
C58 C 0.0402(8) 0.3307(4) 0.5783(5) 0.156(5) Uani 1 d . . .
H58A H 0.0310 0.2925 0.5703 0.233 Uiso 1 calc R . .
H58B H -0.0196 0.3464 0.5860 0.233 Uiso 1 calc R . .
H58C H 0.0943 0.3370 0.6213 0.233 Uiso 1 calc R . .
C59 C 0.0810(6) 0.4152(3) 0.5191(5) 0.098(3) Uani 1 d . . .
H59A H 0.1017 0.4279 0.4765 0.148 Uiso 1 calc R . .
H59B H 0.1321 0.4228 0.5635 0.148 Uiso 1 calc R . .
H59C H 0.0206 0.4332 0.5214 0.148 Uiso 1 calc R . .
C60 C -0.0356(6) 0.3540(3) 0.4477(5) 0.107(3) Uani 1 d . . .
H60A H -0.0224 0.3675 0.4027 0.160 Uiso 1 calc R . .
H60B H -0.0854 0.3760 0.4609 0.160 Uiso 1 calc R . .
H60C H -0.0591 0.3174 0.4400 0.160 Uiso 1 calc R . .
C61 C -0.0650(4) 0.1759(2) 0.1730(3) 0.0360(15) Uani 1 d . . .
H61A H -0.1253 0.1568 0.1483 0.043 Uiso 1 calc R . .
H61B H -0.0112 0.1615 0.1542 0.043 Uiso 1 calc R . .
C62 C 0.0143(4) 0.3428(2) 0.0366(3) 0.0315(14) Uani 1 d . . .
H62A H 0.0348 0.3157 0.0058 0.038 Uiso 1 calc R . .
H62B H -0.0303 0.3676 0.0037 0.038 Uiso 1 calc R . .
C63 C 0.3762(4) 0.3486(2) 0.1853(3) 0.0316(14) Uani 1 d . . .
H63A H 0.3652 0.3099 0.1858 0.038 Uiso 1 calc R . .
H63B H 0.4218 0.3554 0.1545 0.038 Uiso 1 calc R . .
C64 C 0.4073(4) 0.3444(2) 0.4666(3) 0.0359(15) Uani 1 d . . .
H64A H 0.4576 0.3176 0.4879 0.043 Uiso 1 calc R . .
H64B H 0.4162 0.3742 0.5016 0.043 Uiso 1 calc R . .
C65 C 0.1814(4) 0.1806(2) 0.4236(3) 0.0358(15) Uani 1 d . . .
H65A H 0.2296 0.1685 0.3974 0.043 Uiso 1 calc R . .
H65B H 0.1931 0.1602 0.4697 0.043 Uiso 1 calc R . .
C71 C 0.0927(5) 0.41949(19) 0.3029(3) 0.0558(18) Uani 1 d D . .
C72 C 0.0040(4) 0.4471(3) 0.2911(4) 0.084(2) Uani 1 d D . .
H72A H -0.0550 0.4307 0.2652 0.101 Uiso 1 calc R . .
C73 C 0.0024(5) 0.4990(3) 0.3177(5) 0.109(3) Uani 1 d D . .
H73A H -0.0573 0.5180 0.3088 0.130 Uiso 1 calc R . .
C74 C 0.0894(6) 0.5228(2) 0.3575(4) 0.098(3) Uani 1 d D . .
H74A H 0.0879 0.5571 0.3778 0.117 Uiso 1 calc R . .
C75 C 0.1786(5) 0.4958(3) 0.3673(4) 0.083(3) Uani 1 d D . .
H75A H 0.2377 0.5125 0.3923 0.100 Uiso 1 calc R . .
C76 C 0.1802(4) 0.4441(3) 0.3402(3) 0.067(2) Uani 1 d D . .
H76A H 0.2403 0.4258 0.3471 0.081 Uiso 1 calc R . .
C77 C 0.0938(5) 0.3620(3) 0.2782(4) 0.077(2) Uani 1 d . . .
H77A H 0.0277 0.3514 0.2521 0.116 Uiso 1 calc R . .
H77B H 0.1171 0.3392 0.3209 0.116 Uiso 1 calc R . .
H77C H 0.1374 0.3586 0.2458 0.116 Uiso 1 calc R . .
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
_geom_angle_publ_flag
O3 P1 N1 95.4(2) . . y
O3 P1 O2 101.11(18) . . y
N1 P1 O2 99.1(2) . . y
O4 P2 N2 108.3(2) . . y
O4 P2 O5 99.94(18) . . y
N2 P2 O5 98.3(2) . . y
C21 O2 P1 119.8(3) . . ?
C31 O3 P1 118.4(3) . . ?
C41 O4 P2 128.1(3) . . ?
C51 O5 P2 113.1(3) . . ?
C3 N1 C4 111.8(5) . . ?
C3 N1 P1 123.2(4) . . ?
C4 N1 P1 113.8(4) . . ?
C6 N2 C5 114.8(5) . . ?
C6 N2 P2 127.1(4) . . ?
C5 N2 P2 116.8(4) . . ?
O1 C11 C12 122.8(5) . . ?
O1 C11 C16 114.6(5) . . ?
C12 C11 C16 122.5(5) . . ?
C11 C12 C13 116.7(5) . . ?
C11 C12 C65 121.1(5) . . ?
C13 C12 C65 122.2(5) . . ?
C14 C13 C12 123.9(5) . . ?
C13 C14 C15 116.0(5) . . ?
C13 C14 C17 120.8(6) . . ?
C15 C14 C17 123.2(6) . . ?
C16 C15 C14 122.8(6) . . ?
C15 C16 C11 118.0(5) . . ?
C15 C16 C61 122.9(5) . . ?
C11 C16 C61 119.0(5) . . ?
C19 C17 C18 107.4(9) . . ?
C19 C17 C20 108.0(8) . . ?
C18 C17 C20 108.1(9) . . ?
C19 C17 C14 109.1(7) . . ?
C18 C17 C14 111.2(7) . . ?
C20 C17 C14 112.8(6) . . ?
C26 C21 C22 121.8(5) . . ?
C26 C21 O2 117.9(5) . . ?
C22 C21 O2 120.3(5) . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 C61 118.7(5) . . ?
C21 C22 C61 123.6(5) . . ?
C22 C23 C24 123.7(5) . . ?
C25 C24 C23 116.2(5) . . ?
C25 C24 C27 124.2(5) . . ?
C23 C24 C27 119.6(5) . . ?
C24 C25 C26 123.2(5) . . ?
C21 C26 C25 117.5(5) . . ?
C21 C26 C62 121.7(5) . . ?
C25 C26 C62 120.8(5) . . ?
C28 C27 C24 112.6(5) . . ?
C28 C27 C29 107.8(5) . . ?
C24 C27 C29 109.9(5) . . ?
C28 C27 C30 108.9(5) . . ?
C24 C27 C30 109.5(5) . . ?
C29 C27 C30 108.1(5) . . ?
C32 C31 C36 121.9(5) . . ?
C32 C31 O3 118.7(5) . . ?
C36 C31 O3 119.3(5) . . ?
C31 C32 C33 116.7(5) . . ?
C31 C32 C62 121.9(5) . . ?
C33 C32 C62 121.4(5) . . ?
C34 C33 C32 124.6(5) . . ?
C33 C34 C35 116.1(5) . . ?
C33 C34 C37 122.6(5) . . ?
C35 C34 C37 121.1(5) . . ?
C36 C35 C34 122.5(5) . . ?
C35 C36 C31 118.0(5) . . ?
C35 C36 C63 119.6(5) . . ?
C31 C36 C63 122.4(5) . . ?
C38 C37 C39 108.6(5) . . ?
C38 C37 C34 113.0(5) . . ?
C39 C37 C34 106.9(4) . . ?
C38 C37 C40 108.4(5) . . ?
C39 C37 C40 108.9(5) . . ?
C34 C37 C40 110.9(5) . . ?
O4 C41 C42 117.7(4) . . ?
O4 C41 C46 121.0(5) . . ?
C42 C41 C46 121.1(5) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 C63 120.7(5) . . ?
C41 C42 C63 120.4(5) . . ?
C42 C43 C44 122.7(5) . . ?
C45 C44 C43 115.8(5) . . ?
C45 C44 C47 121.0(5) . . ?
C43 C44 C47 123.1(5) . . ?
C46 C45 C44 124.1(5) . . ?
C45 C46 C41 117.5(5) . . ?
C45 C46 C64 115.7(5) . . ?
C41 C46 C64 126.7(5) . . ?
C49 C47 C50 108.7(6) . . ?
C49 C47 C48 107.5(6) . . ?
C50 C47 C48 110.5(6) . . ?
C49 C47 C44 113.3(5) . . ?
C50 C47 C44 109.3(5) . . ?
C48 C47 C44 107.5(5) . . ?
C52 C51 C56 121.4(5) . . ?
C52 C51 O5 117.3(5) . . ?
C56 C51 O5 121.3(5) . . ?
C51 C52 C53 118.8(5) . . ?
C51 C52 C64 119.9(5) . . ?
C53 C52 C64 121.1(5) . . ?
C54 C53 C52 121.9(5) . . ?
C53 C54 C55 117.5(5) . . ?
C53 C54 C57 121.9(5) . . ?
C55 C54 C57 120.5(5) . . ?
C54 C55 C56 122.3(5) . . ?
C51 C56 C55 118.0(5) . . ?
C51 C56 C65 122.2(5) . . ?
C55 C56 C65 119.7(5) . . ?
C58 C57 C59 114.3(7) . . ?
C58 C57 C54 112.0(6) . . ?
C59 C57 C54 114.0(6) . . ?
C58 C57 C60 106.9(7) . . ?
C59 C57 C60 100.3(6) . . ?
C54 C57 C60 108.2(5) . . ?
C16 C61 C22 115.2(4) . . ?
C32 C62 C26 114.9(4) . . ?
C42 C63 C36 113.4(4) . . ?
C52 C64 C46 119.8(4) . . ?
C12 C65 C56 115.3(4) . . ?
C76 C71 C72 119.98(8) . . ?
C76 C71 C77 119.9(5) . . ?
C72 C71 C77 120.1(5) . . ?
C73 C72 C71 119.99(8) . . ?
C72 C73 C74 119.98(8) . . ?
C73 C74 C75 119.97(8) . . ?
C76 C75 C74 119.98(8) . . ?
C75 C76 C71 120.01(8) . . ?
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
P1 O3 1.647(3) . y
P1 N1 1.672(4) . y
P1 O2 1.681(4) . y
P2 O4 1.646(4) . y
P2 N2 1.646(5) . y
P2 O5 1.655(3) . y
O1 C11 1.369(6) . ?
O2 C21 1.400(6) . ?
O3 C31 1.409(6) . ?
O4 C41 1.387(6) . ?
O5 C51 1.405(6) . ?
N1 C3 1.449(7) . ?
N1 C4 1.461(7) . ?
N2 C6 1.435(7) . ?
N2 C5 1.466(7) . ?
C11 C12 1.383(7) . ?
C11 C16 1.394(7) . ?
C12 C13 1.397(7) . ?
C12 C65 1.516(7) . ?
C13 C14 1.389(7) . ?
C14 C15 1.404(7) . ?
C14 C17 1.528(8) . ?
C15 C16 1.378(7) . ?
C16 C61 1.516(7) . ?
C17 C19 1.487(11) . ?
C17 C18 1.488(11) . ?
C17 C20 1.497(10) . ?
C21 C26 1.392(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.379(7) . ?
C22 C61 1.518(7) . ?
C23 C24 1.393(7) . ?
C24 C25 1.391(7) . ?
C24 C27 1.526(7) . ?
C25 C26 1.394(7) . ?
C26 C62 1.517(7) . ?
C27 C28 1.522(8) . ?
C27 C29 1.537(7) . ?
C27 C30 1.540(8) . ?
C31 C32 1.384(7) . ?
C31 C36 1.404(7) . ?
C32 C33 1.389(7) . ?
C32 C62 1.504(7) . ?
C33 C34 1.380(7) . ?
C34 C35 1.399(7) . ?
C34 C37 1.544(7) . ?
C35 C36 1.385(7) . ?
C36 C63 1.518(7) . ?
C37 C38 1.519(7) . ?
C37 C39 1.524(7) . ?
C37 C40 1.547(8) . ?
C41 C42 1.389(7) . ?
C41 C46 1.397(7) . ?
C42 C43 1.383(7) . ?
C42 C63 1.511(7) . ?
C43 C44 1.398(7) . ?
C44 C45 1.391(7) . ?
C44 C47 1.541(7) . ?
C45 C46 1.382(7) . ?
C46 C64 1.531(7) . ?
C47 C49 1.507(8) . ?
C47 C50 1.517(8) . ?
C47 C48 1.528(9) . ?
C51 C52 1.388(7) . ?
C51 C56 1.388(7) . ?
C52 C53 1.393(7) . ?
C52 C64 1.516(7) . ?
C53 C54 1.385(7) . ?
C54 C55 1.394(7) . ?
C54 C57 1.517(8) . ?
C55 C56 1.397(7) . ?
C56 C65 1.527(7) . ?
C57 C58 1.472(9) . ?
C57 C59 1.495(8) . ?
C57 C60 1.582(9) . ?
C71 C76 1.377(3) . ?
C71 C72 1.377(3) . ?
C71 C77 1.494(8) . ?
C72 C73 1.377(3) . ?
C73 C74 1.377(3) . ?
C74 C75 1.377(3) . ?
C75 C76 1.377(3) . ?
