#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304435.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_4304435
loop_
_publ_author_name
'Gene W. Wong'
'Wei-Chih Lee'
'Brian J. Frost'
_publ_section_title
;
Insertion of CO2, Ketones, and Aldehydes into the C-Li Bond of
1,3,5-Triaza-7-phosphaadamantan-6-yllithium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              612
_journal_page_last               620
_journal_paper_doi               10.1021/ic701936x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H44 N6 O3 P2'
_chemical_formula_weight         718.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.716(2)
_cell_angle_beta                 98.658(2)
_cell_angle_gamma                99.068(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1057(4)
_cell_length_b                   10.4672(4)
_cell_length_c                   17.5115(6)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.43
_cell_volume                     1751.02(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15978
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0654
_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)+(0.0798P)²+0.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                3324
_reflns_number_total             5172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701936x-file003_2.cif
_cod_data_source_block           bjf277
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1751.02(11)
_cod_database_code               4304435
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.76186(12) 0.95315(12) 0.80852(7) 0.0223(3) Uani 1 1 d . . .
O1 O 0.7899(3) 0.8260(3) 0.64453(17) 0.0216(7) Uani 1 1 d . . .
H1A H 0.7265 0.8619 0.6597 0.032 Uiso 1 1 calc R . .
N1 N 0.9651(3) 0.7982(4) 0.8022(2) 0.0204(9) Uani 1 1 d . . .
N2 N 0.8891(3) 0.8508(4) 0.9315(2) 0.0241(9) Uani 1 1 d . . .
N3 N 0.7394(3) 0.6834(4) 0.8154(2) 0.0198(9) Uani 1 1 d . . .
C1 C 0.9226(4) 0.9141(4) 0.7753(2) 0.0169(10) Uani 1 1 d . . .
H1B H 0.9958 0.9930 0.8045 0.020 Uiso 1 1 calc R . .
C2 C 0.8303(5) 0.9644(5) 0.9157(3) 0.0253(11) Uani 1 1 d . . .
H2A H 0.9015 1.0467 0.9369 0.030 Uiso 1 1 calc R . .
H2B H 0.7554 0.9740 0.9457 0.030 Uiso 1 1 calc R . .
C3 C 0.6632(4) 0.7791(4) 0.7879(3) 0.0211(11) Uani 1 1 d . . .
H3A H 0.5824 0.7812 0.8135 0.025 Uiso 1 1 calc R . .
H3B H 0.6294 0.7457 0.7296 0.025 Uiso 1 1 calc R . .
C4 C 1.0024(4) 0.8341(5) 0.8897(3) 0.0260(11) Uani 1 1 d . . .
H4A H 1.0462 0.7638 0.9064 0.031 Uiso 1 1 calc R . .
H4B H 1.0710 0.9185 0.9069 0.031 Uiso 1 1 calc R . .
C5 C 0.7862(5) 0.7256(5) 0.9023(3) 0.0259(11) Uani 1 1 d . . .
H5A H 0.8250 0.6535 0.9200 0.031 Uiso 1 1 calc R . .
H5B H 0.7061 0.7367 0.9276 0.031 Uiso 1 1 calc R . .
C6 C 0.8586(4) 0.6758(4) 0.7773(3) 0.0227(11) Uani 1 1 d . . .
H6A H 0.8273 0.6554 0.7187 0.027 Uiso 1 1 calc R . .
H6B H 0.8993 0.6008 0.7893 0.027 Uiso 1 1 calc R . .
C7 C 0.9189(4) 0.9070(4) 0.6872(3) 0.0178(10) Uani 1 1 d . . .
C8 C 0.9308(4) 1.0464(4) 0.6697(3) 0.0220(11) Uani 1 1 d . . .
C9 C 0.9510(4) 1.1663(5) 0.7271(3) 0.0252(11) Uani 1 1 d . . .
H9A H 0.9592 1.1656 0.7818 0.030 Uiso 1 1 calc R . .
C10 C 0.9594(5) 1.2873(5) 0.7058(3) 0.0344(13) Uani 1 1 d . . .
H10A H 0.9749 1.3684 0.7460 0.041 Uiso 1 1 calc R . .
C11 C 0.9455(5) 1.2900(5) 0.6269(3) 0.0316(13) Uani 1 1 d . . .
H11A H 0.9506 1.3728 0.6125 0.038 Uiso 1 1 calc R . .
C12 C 0.9242(4) 1.1730(5) 0.5689(3) 0.0286(12) Uani 1 1 d . . .
H12A H 0.9121 1.1742 0.5142 0.034 Uiso 1 1 calc R . .
C13 C 0.9205(4) 1.0527(5) 0.5906(3) 0.0227(11) Uani 1 1 d . . .
H13A H 0.9106 0.9726 0.5503 0.027 Uiso 1 1 calc R . .
C14 C 1.0361(4) 0.8420(4) 0.6600(3) 0.0196(10) Uani 1 1 d . . .
C15 C 1.0116(5) 0.7120(5) 0.6142(3) 0.0227(11) Uani 1 1 d . . .
H15A H 0.9203 0.6632 0.5967 0.027 Uiso 1 1 calc R . .
C16 C 1.1183(5) 0.6517(5) 0.5932(3) 0.0269(12) Uani 1 1 d . . .
H16A H 1.1003 0.5621 0.5620 0.032 Uiso 1 1 calc R . .
C17 C 1.2510(5) 0.7232(5) 0.6183(3) 0.0284(12) Uani 1 1 d . . .
H17A H 1.3245 0.6824 0.6043 0.034 Uiso 1 1 calc R . .
C18 C 1.2771(5) 0.8531(5) 0.6633(3) 0.0262(11) Uani 1 1 d . . .
H18A H 1.3684 0.9020 0.6802 0.031 Uiso 1 1 calc R . .
C19 C 1.1701(4) 0.9126(5) 0.6838(3) 0.0204(10) Uani 1 1 d . . .
H19A H 1.1884 1.0027 0.7144 0.024 Uiso 1 1 calc R . .
P2 P 0.53097(13) 0.54770(13) 0.37062(8) 0.0310(4) Uani 1 1 d . . .
O2 O 0.3894(3) 0.5877(3) 0.20917(17) 0.0207(7) Uani 1 1 d . . .
H2C H 0.3642 0.6557 0.2332 0.031 Uiso 1 1 calc R . .
N4 N 0.6034(4) 0.8026(4) 0.3453(2) 0.0344(11) Uani 1 1 d . . .
N5 N 0.6717(4) 0.7839(4) 0.4845(2) 0.0215(9) Uani 1 1 d . . .
N6 N 0.4292(4) 0.7786(4) 0.4254(3) 0.0360(11) Uani 1 1 d . . .
C20 C 0.6027(4) 0.6612(4) 0.3081(3) 0.0203(10) Uani 1 1 d . . .
H20A H 0.7007 0.6539 0.3108 0.024 Uiso 1 1 calc R . .
C21 C 0.6616(5) 0.6401(5) 0.4611(3) 0.0341(13) Uani 1 1 d . . .
H21A H 0.6411 0.6031 0.5064 0.041 Uiso 1 1 calc R . .
H21B H 0.7519 0.6222 0.4518 0.041 Uiso 1 1 calc R . .
C22 C 0.3950(5) 0.6353(5) 0.4022(3) 0.0360(13) Uani 1 1 d . . .
H22A H 0.3150 0.6082 0.3578 0.043 Uiso 1 1 calc R . .
H22B H 0.3664 0.6038 0.4477 0.043 Uiso 1 1 calc R . .
C23 C 0.7066(5) 0.8464(5) 0.4197(3) 0.0359(13) Uani 1 1 d . . .
H23A H 0.7196 0.9446 0.4393 0.043 Uiso 1 1 calc R . .
H23B H 0.7946 0.8256 0.4077 0.043 Uiso 1 1 calc R . .
C24 C 0.5401(5) 0.8192(6) 0.4980(3) 0.0399(14) Uani 1 1 d . . .
H24A H 0.5546 0.9172 0.5193 0.048 Uiso 1 1 calc R . .
H24B H 0.5092 0.7768 0.5391 0.048 Uiso 1 1 calc R . .
C25 C 0.4870(6) 0.8346(5) 0.3616(3) 0.0327(14) Uani 1 1 d . . .
H25A H 0.4175 0.8042 0.3117 0.039 Uiso 1 1 calc R . .
H25B H 0.5007 0.9332 0.3782 0.039 Uiso 1 1 calc R . .
C26 C 0.5356(4) 0.6139(4) 0.2191(2) 0.0154(10) Uani 1 1 d . . .
C27 C 0.5795(4) 0.4889(4) 0.1755(3) 0.0182(10) Uani 1 1 d . . .
C28 C 0.6710(4) 0.4211(5) 0.2090(3) 0.0238(11) Uani 1 1 d . . .
H28A H 0.7089 0.4506 0.2644 0.029 Uiso 1 1 calc R . .
C29 C 0.7084(5) 0.3112(5) 0.1632(3) 0.0282(12) Uani 1 1 d . . .
H29A H 0.7711 0.2660 0.1872 0.034 Uiso 1 1 calc R . .
C30 C 0.6542(5) 0.2685(4) 0.0833(3) 0.0239(11) Uani 1 1 d . . .
H30A H 0.6803 0.1942 0.0515 0.029 Uiso 1 1 calc R . .
C31 C 0.5612(4) 0.3335(4) 0.0487(3) 0.0216(11) Uani 1 1 d . . .
H31A H 0.5234 0.3038 -0.0067 0.026 Uiso 1 1 calc R . .
C32 C 0.5239(4) 0.4412(4) 0.0948(3) 0.0191(10) Uani 1 1 d . . .
H32A H 0.4585 0.4838 0.0709 0.023 Uiso 1 1 calc R . .
C33 C 0.5790(4) 0.7262(4) 0.1787(3) 0.0170(10) Uani 1 1 d . . .
C34 C 0.4974(4) 0.8184(4) 0.1678(3) 0.0191(10) Uani 1 1 d . . .
H34A H 0.4120 0.8122 0.1844 0.023 Uiso 1 1 calc R . .
C35 C 0.5413(5) 0.9196(4) 0.1323(3) 0.0226(11) Uani 1 1 d . . .
H35A H 0.4869 0.9844 0.1267 0.027 Uiso 1 1 calc R . .
C36 C 0.6630(4) 0.9275(4) 0.1051(3) 0.0217(11) Uani 1 1 d . . .
H36A H 0.6912 0.9964 0.0801 0.026 Uiso 1 1 calc R . .
C37 C 0.7432(4) 0.8349(4) 0.1144(3) 0.0209(11) Uani 1 1 d . . .
H37A H 0.8260 0.8384 0.0947 0.025 Uiso 1 1 calc R . .
C38 C 0.7025(4) 0.7364(4) 0.1526(3) 0.0187(10) Uani 1 1 d . . .
H38A H 0.7600 0.6752 0.1610 0.022 Uiso 1 1 calc R . .
C2S C 0.9051(6) 0.5012(7) 0.0351(4) 0.0508(18) Uani 1 1 d . . .
C3S C 0.9083(11) 0.4072(11) -0.0367(5) 0.102(3) Uani 1 1 d . . .
O1SB O 1.0105(10) 0.3460(11) -0.0608(7) 0.016(5) Uani 0.278(16) 1 d P . .
O1SA O 1.004(6) 0.433(4) -0.0694(19) 0.70(4) Uani 0.722(16) 1 d P . .
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
C3 P1 C2 94.7(2) . . ?
C3 P1 C1 98.64(19) . . ?
C2 P1 C1 93.5(2) . . ?
C7 O1 H1A 109.5 . . ?
C4 N1 C6 108.1(3) . . ?
C4 N1 C1 109.1(4) . . ?
C6 N1 C1 113.8(3) . . ?
C4 N2 C2 110.5(3) . . ?
C4 N2 C5 107.2(4) . . ?
C2 N2 C5 110.6(3) . . ?
C6 N3 C5 108.9(3) . . ?
C6 N3 C3 109.9(3) . . ?
C5 N3 C3 110.4(4) . . ?
N1 C1 C7 114.9(3) . . ?
N1 C1 P1 112.4(3) . . ?
C7 C1 P1 112.8(3) . . ?
N1 C1 H1B 105.2 . . ?
C7 C1 H1B 105.2 . . ?
P1 C1 H1B 105.2 . . ?
N2 C2 P1 115.8(3) . . ?
N2 C2 H2A 108.3 . . ?
P1 C2 H2A 108.3 . . ?
N2 C2 H2B 108.3 . . ?
P1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N3 C3 P1 115.3(3) . . ?
N3 C3 H3A 108.5 . . ?
P1 C3 H3A 108.5 . . ?
N3 C3 H3B 108.5 . . ?
P1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N2 C4 N1 115.3(3) . . ?
N2 C4 H4A 108.5 . . ?
N1 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
N1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 N2 115.0(3) . . ?
N3 C5 H5A 108.5 . . ?
N2 C5 H5A 108.5 . . ?
N3 C5 H5B 108.5 . . ?
N2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N3 C6 N1 114.6(4) . . ?
N3 C6 H6A 108.6 . . ?
N1 C6 H6A 108.6 . . ?
N3 C6 H6B 108.6 . . ?
N1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C1 106.9(3) . . ?
O1 C7 C14 109.9(3) . . ?
C1 C7 C14 109.5(3) . . ?
O1 C7 C8 108.8(3) . . ?
C1 C7 C8 112.1(4) . . ?
C14 C7 C8 109.5(3) . . ?
C9 C8 C13 117.3(4) . . ?
C9 C8 C7 125.0(4) . . ?
C13 C8 C7 117.7(4) . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C8 121.8(5) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 C7 121.3(4) . . ?
C19 C14 C7 120.0(4) . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C22 P2 C21 94.2(2) . . ?
C22 P2 C20 99.2(2) . . ?
C21 P2 C20 92.0(2) . . ?
C26 O2 H2C 109.5 . . ?
C25 N4 C23 108.2(4) . . ?
C25 N4 C20 118.0(4) . . ?
C23 N4 C20 108.6(4) . . ?
C21 N5 C24 111.8(4) . . ?
C21 N5 C23 111.0(4) . . ?
C24 N5 C23 104.7(4) . . ?
C22 N6 C24 108.0(4) . . ?
C22 N6 C25 111.4(4) . . ?
C24 N6 C25 106.4(4) . . ?
N4 C20 C26 114.5(4) . . ?
N4 C20 P2 110.6(3) . . ?
C26 C20 P2 113.1(3) . . ?
N4 C20 H20A 105.9 . . ?
C26 C20 H20A 105.9 . . ?
P2 C20 H20A 105.9 . . ?
N5 C21 P2 116.1(3) . . ?
N5 C21 H21A 108.3 . . ?
P2 C21 H21A 108.3 . . ?
N5 C21 H21B 108.3 . . ?
P2 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N6 C22 P2 116.5(3) . . ?
N6 C22 H22A 108.2 . . ?
P2 C22 H22A 108.2 . . ?
N6 C22 H22B 108.2 . . ?
P2 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
N4 C23 N5 114.5(4) . . ?
N4 C23 H23A 108.6 . . ?
N5 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
N5 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N5 C24 N6 114.7(4) . . ?
N5 C24 H24A 108.6 . . ?
N6 C24 H24A 108.6 . . ?
N5 C24 H24B 108.6 . . ?
N6 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N4 C25 N6 116.8(4) . . ?
N4 C25 H25A 108.1 . . ?
N6 C25 H25A 108.1 . . ?
N4 C25 H25B 108.1 . . ?
N6 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
O2 C26 C27 108.7(3) . . ?
O2 C26 C20 110.8(3) . . ?
C27 C26 C20 113.1(3) . . ?
O2 C26 C33 108.4(3) . . ?
C27 C26 C33 107.4(3) . . ?
C20 C26 C33 108.2(3) . . ?
C32 C27 C28 117.6(4) . . ?
C32 C27 C26 116.3(4) . . ?
C28 C27 C26 126.0(4) . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C27 121.5(4) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
C38 C33 C34 118.9(4) . . ?
C38 C33 C26 119.6(4) . . ?
C34 C33 C26 121.6(4) . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C33 C38 C37 120.9(4) . . ?
C33 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
O1SA C2S C3S 121(2) 2_765 . ?
O1SA C2S O1SB 35(3) 2_765 2_765 ?
C3S C2S O1SB 124.0(7) . 2_765 ?
O1SA C2S C3S 33(2) 2_765 2_765 ?
C3S C2S C3S 90.1(7) . 2_765 ?
O1SB C2S C3S 43.5(5) 2_765 2_765 ?
O1SA C3S O1SB 43(2) . . ?
O1SA C3S C2S 116(2) . . ?
O1SB C3S C2S 131.2(10) . . ?
O1SA C3S C2S 28.2(19) . 2_765 ?
O1SB C3S C2S 54.6(6) . 2_765 ?
C2S C3S C2S 89.9(7) . 2_765 ?
O1SA O1SB C3S 60(3) . . ?
O1SA O1SB C2S 39(3) . 2_765 ?
C3S O1SB C2S 81.9(9) . 2_765 ?
O1SB O1SA C2S 106(5) . 2_765 ?
O1SB O1SA C3S 77(4) . . ?
C2S O1SA C3S 119(2) 2_765 . ?
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 C3 1.864(4) . ?
P1 C2 1.871(5) . ?
P1 C1 1.880(4) . ?
O1 C7 1.435(5) . ?
O1 H1A 0.8400 . ?
N1 C4 1.470(6) . ?
N1 C6 1.472(5) . ?
N1 C1 1.494(5) . ?
N2 C4 1.462(5) . ?
N2 C2 1.471(6) . ?
N2 C5 1.474(6) . ?
N3 C6 1.467(5) . ?
N3 C5 1.468(6) . ?
N3 C3 1.474(5) . ?
C1 C7 1.523(6) . ?
C1 H1B 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C14 1.541(6) . ?
C7 C8 1.545(6) . ?
C8 C9 1.389(6) . ?
C8 C13 1.391(6) . ?
C9 C10 1.391(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.371(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(6) . ?
C14 C19 1.391(6) . ?
C15 C16 1.388(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
P2 C22 1.855(5) . ?
P2 C21 1.867(5) . ?
P2 C20 1.917(4) . ?
O2 C26 1.435(5) . ?
O2 H2C 0.8400 . ?
N4 C25 1.327(6) . ?
N4 C23 1.475(6) . ?
N4 C20 1.479(6) . ?
N5 C21 1.453(6) . ?
N5 C24 1.474(6) . ?
N5 C23 1.488(6) . ?
N6 C22 1.435(6) . ?
N6 C24 1.495(6) . ?
N6 C25 1.520(6) . ?
C20 C26 1.540(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(6) . ?
C26 C33 1.540(6) . ?
C27 C32 1.387(6) . ?
C27 C28 1.389(6) . ?
C28 C29 1.390(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.370(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.374(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.390(6) . ?
C33 C34 1.389(6) . ?
C34 C35 1.390(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.379(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C2S O1SA 1.06(5) 2_765 ?
C2S C3S 1.424(12) . ?
C2S O1SB 1.620(13) 2_765 ?
C2S C3S 1.969(13) 2_765 ?
C3S O1SA 1.22(5) . ?
C3S O1SB 1.369(13) . ?
C3S C2S 1.969(13) 2_765 ?
O1SB O1SA 0.97(5) . ?
O1SB C2S 1.620(13) 2_765 ?
O1SA C2S 1.06(5) 2_765 ?
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
C4 N1 C1 C7 163.9(3) . . . . ?
C6 N1 C1 C7 -75.3(4) . . . . ?
C4 N1 C1 P1 -65.4(4) . . . . ?
C6 N1 C1 P1 55.5(4) . . . . ?
C3 P1 C1 N1 -42.1(3) . . . . ?
C2 P1 C1 N1 53.2(3) . . . . ?
C3 P1 C1 C7 89.7(3) . . . . ?
C2 P1 C1 C7 -175.0(3) . . . . ?
C4 N2 C2 P1 59.3(4) . . . . ?
C5 N2 C2 P1 -59.2(4) . . . . ?
C3 P1 C2 N2 48.0(3) . . . . ?
C1 P1 C2 N2 -51.0(3) . . . . ?
C6 N3 C3 P1 -59.3(4) . . . . ?
C5 N3 C3 P1 60.8(4) . . . . ?
C2 P1 C3 N3 -48.5(3) . . . . ?
C1 P1 C3 N3 45.8(3) . . . . ?
C2 N2 C4 N1 -64.6(5) . . . . ?
C5 N2 C4 N1 56.0(5) . . . . ?
C6 N1 C4 N2 -55.7(5) . . . . ?
C1 N1 C4 N2 68.5(4) . . . . ?
C6 N3 C5 N2 54.4(5) . . . . ?
C3 N3 C5 N2 -66.3(5) . . . . ?
C4 N2 C5 N3 -55.1(5) . . . . ?
C2 N2 C5 N3 65.5(5) . . . . ?
C5 N3 C6 N1 -53.3(5) . . . . ?
C3 N3 C6 N1 67.7(4) . . . . ?
C4 N1 C6 N3 53.6(5) . . . . ?
C1 N1 C6 N3 -67.8(5) . . . . ?
N1 C1 C7 O1 83.3(4) . . . . ?
P1 C1 C7 O1 -47.2(4) . . . . ?
N1 C1 C7 C14 -35.8(5) . . . . ?
P1 C1 C7 C14 -166.3(3) . . . . ?
N1 C1 C7 C8 -157.5(3) . . . . ?
P1 C1 C7 C8 71.9(4) . . . . ?
O1 C7 C8 C9 121.8(4) . . . . ?
C1 C7 C8 C9 3.8(6) . . . . ?
C14 C7 C8 C9 -118.0(5) . . . . ?
O1 C7 C8 C13 -58.2(5) . . . . ?
C1 C7 C8 C13 -176.2(4) . . . . ?
C14 C7 C8 C13 62.0(5) . . . . ?
C13 C8 C9 C10 0.5(7) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C13 -1.7(7) . . . . ?
C11 C12 C13 C8 3.4(7) . . . . ?
C9 C8 C13 C12 -2.7(6) . . . . ?
C7 C8 C13 C12 177.3(4) . . . . ?
O1 C7 C14 C15 -12.4(5) . . . . ?
C1 C7 C14 C15 104.8(4) . . . . ?
C8 C7 C14 C15 -131.8(4) . . . . ?
O1 C7 C14 C19 169.9(4) . . . . ?
C1 C7 C14 C19 -72.9(5) . . . . ?
C8 C7 C14 C19 50.4(5) . . . . ?
C19 C14 C15 C16 1.1(6) . . . . ?
C7 C14 C15 C16 -176.7(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
C15 C14 C19 C18 -1.2(6) . . . . ?
C7 C14 C19 C18 176.6(4) . . . . ?
C25 N4 C20 C26 74.9(5) . . . . ?
C23 N4 C20 C26 -161.7(4) . . . . ?
C25 N4 C20 P2 -54.3(5) . . . . ?
C23 N4 C20 P2 69.1(4) . . . . ?
C22 P2 C20 N4 37.7(4) . . . . ?
C21 P2 C20 N4 -56.9(3) . . . . ?
C22 P2 C20 C26 -92.3(3) . . . . ?
C21 P2 C20 C26 173.1(3) . . . . ?
C24 N5 C21 P2 56.8(5) . . . . ?
C23 N5 C21 P2 -59.8(5) . . . . ?
C22 P2 C21 N5 -46.1(4) . . . . ?
C20 P2 C21 N5 53.3(4) . . . . ?
C24 N6 C22 P2 -63.9(5) . . . . ?
C25 N6 C22 P2 52.6(5) . . . . ?
C21 P2 C22 N6 51.1(4) . . . . ?
C20 P2 C22 N6 -41.6(4) . . . . ?
C25 N4 C23 N5 60.3(6) . . . . ?
C20 N4 C23 N5 -68.9(5) . . . . ?
C21 N5 C23 N4 62.7(5) . . . . ?
C24 N5 C23 N4 -58.1(5) . . . . ?
C21 N5 C24 N6 -64.4(5) . . . . ?
C23 N5 C24 N6 55.9(5) . . . . ?
C22 N6 C24 N5 67.0(5) . . . . ?
C25 N6 C24 N5 -52.8(5) . . . . ?
C23 N4 C25 N6 -57.2(5) . . . . ?
C20 N4 C25 N6 66.4(5) . . . . ?
C22 N6 C25 N4 -63.1(6) . . . . ?
C24 N6 C25 N4 54.4(5) . . . . ?
N4 C20 C26 O2 -78.2(4) . . . . ?
P2 C20 C26 O2 49.8(4) . . . . ?
N4 C20 C26 C27 159.4(3) . . . . ?
P2 C20 C26 C27 -72.6(4) . . . . ?
N4 C20 C26 C33 40.5(5) . . . . ?
P2 C20 C26 C33 168.5(3) . . . . ?
O2 C26 C27 C32 56.9(4) . . . . ?
C20 C26 C27 C32 -179.5(3) . . . . ?
C33 C26 C27 C32 -60.2(5) . . . . ?
O2 C26 C27 C28 -124.3(4) . . . . ?
C20 C26 C27 C28 -0.7(6) . . . . ?
C33 C26 C27 C28 118.6(4) . . . . ?
C32 C27 C28 C29 1.5(6) . . . . ?
C26 C27 C28 C29 -177.3(4) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C27 1.5(6) . . . . ?
C28 C27 C32 C31 -2.2(6) . . . . ?
C26 C27 C32 C31 176.7(4) . . . . ?
O2 C26 C33 C38 -155.4(4) . . . . ?
C27 C26 C33 C38 -38.1(5) . . . . ?
C20 C26 C33 C38 84.4(5) . . . . ?
O2 C26 C33 C34 24.7(5) . . . . ?
C27 C26 C33 C34 142.0(4) . . . . ?
C20 C26 C33 C34 -95.6(5) . . . . ?
C38 C33 C34 C35 -1.0(6) . . . . ?
C26 C33 C34 C35 178.9(4) . . . . ?
C33 C34 C35 C36 2.3(7) . . . . ?
C34 C35 C36 C37 -1.0(7) . . . . ?
C35 C36 C37 C38 -1.5(7) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C26 C33 C38 C37 178.6(4) . . . . ?
C36 C37 C38 C33 2.8(7) . . . . ?
O1SA C2S C3S O1SA -23(6) 2_765 . . . ?
O1SB C2S C3S O1SA 19(3) 2_765 . . . ?
C3S C2S C3S O1SA -10(3) 2_765 . . . ?
O1SA C2S C3S O1SB 27(4) 2_765 . . . ?
O1SB C2S C3S O1SB 68.5(13) 2_765 . . . ?
C3S C2S C3S O1SB 39.4(10) 2_765 . . . ?
O1SA C2S C3S C2S -13(3) 2_765 . . 2_765 ?
O1SB C2S C3S C2S 29.1(7) 2_765 . . 2_765 ?
C3S C2S C3S C2S 0.0 2_765 . . 2_765 ?
C2S C3S O1SB O1SA -86(3) . . . . ?
C2S C3S O1SB O1SA -35(3) 2_765 . . . ?
O1SA C3S O1SB C2S 35(3) . . . 2_765 ?
C2S C3S O1SB C2S -51.2(11) . . . 2_765 ?
C3S O1SB O1SA C2S 117(3) . . . 2_765 ?
C2S O1SB O1SA C3S -117(3) 2_765 . . . ?
C2S C3S O1SA O1SB 123.3(16) . . . . ?
C2S C3S O1SA O1SB 101(6) 2_765 . . . ?
O1SB C3S O1SA C2S -101(6) . . . 2_765 ?
C2S C3S O1SA C2S 23(6) . . . 2_765 ?
