#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/48/1504841.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_1504841
loop_
_publ_author_name
'Ruiz-Gómez, Gloria'
'Francesch, Andrés'
'Iglesias, María José'
'López-Ortiz, Fernando'
'Cuevas, Carmen'
'Serrano-Ruiz, Manuel'
_publ_section_title
;
 Dearomatizing anionic cyclization of phosphonamides. A route to
 phosphonic acid derivatives with antitumor properties.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3981
_journal_page_last               3984
_journal_paper_doi               10.1021/ol801463g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C29.25 H31 N2 O2.25 P'
_chemical_formula_weight         477.53
_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                107.273(3)
_cell_angle_beta                 93.096(3)
_cell_angle_gamma                109.039(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6003(12)
_cell_length_b                   13.1387(13)
_cell_length_c                   19.295(2)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.007
_cell_measurement_theta_min      4.669
_cell_volume                     2617.2(5)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12505
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0705
_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)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                4495
_reflns_number_total             7488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801463g_si_004.cif
_cod_data_source_block           c:\sir97\fernando\r280fr2\r280fr2s
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504841
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
P1A P 0.20275(11) 0.64342(10) 0.43326(6) 0.0515(3) Uani 1 1 d .
P1B P 0.58327(12) 0.80535(9) 0.02178(6) 0.0519(4) Uani 1 1 d .
O1A O 0.1581(3) 0.5209(2) 0.42401(15) 0.0606(8) Uani 1 1 d .
O2A O 0.0071(3) 0.6347(3) 0.53046(16) 0.0598(8) Uani 1 1 d .
H2A H -0.0407 0.5826 0.5415 0.090 Uiso 1 1 calc R
O1B O 0.6576(3) 0.9184(2) 0.01890(16) 0.0588(8) Uani 1 1 d .
O2B O 0.3740(3) 0.8915(2) -0.00008(16) 0.0648(9) Uani 1 1 d .
H2B H 0.3695 0.9505 -0.0044 0.097 Uiso 1 1 calc R
N1A N 0.3481(3) 0.7026(3) 0.42842(19) 0.0572(10) Uani 1 1 d .
N2A N 0.1240(3) 0.6649(3) 0.36951(19) 0.0568(10) Uani 1 1 d .
N1B N 0.6484(3) 0.7521(3) 0.07267(18) 0.0542(10) Uani 1 1 d .
N2B N 0.5436(4) 0.7111(3) -0.06114(19) 0.0645(11) Uani 1 1 d .
C1A C 0.5521(5) 0.7794(5) 0.5079(2) 0.0627(13) Uani 1 1 d .
C2A C 0.6579(5) 0.8738(5) 0.5299(3) 0.0850(16) Uani 1 1 d .
H2A1 H 0.6539 0.9456 0.5371 0.102 Uiso 1 1 calc R
C3A C 0.7731(6) 0.8623(8) 0.5414(3) 0.110(2) Uani 1 1 d .
H3A H 0.8452 0.9266 0.5570 0.132 Uiso 1 1 calc R
C4A C 0.7791(7) 0.7551(9) 0.5296(4) 0.112(3) Uani 1 1 d .
H4A H 0.8552 0.7469 0.5361 0.134 Uiso 1 1 calc R
C5A C 0.6745(7) 0.6632(7) 0.5086(3) 0.102(2) Uani 1 1 d .
H5A H 0.6782 0.5913 0.5016 0.122 Uiso 1 1 calc R
C6A C 0.5614(5) 0.6740(6) 0.4974(3) 0.0815(16) Uani 1 1 d .
H6A H 0.4900 0.6090 0.4824 0.098 Uiso 1 1 calc R
C7A C -0.0113(4) 0.5336(4) 0.2512(3) 0.0657(13) Uani 1 1 d .
C8A C 0.0415(6) 0.4536(5) 0.2240(3) 0.0942(19) Uani 1 1 d .
H8A H 0.0841 0.4323 0.2560 0.113 Uiso 1 1 calc R
C9A C 0.0311(7) 0.4043(5) 0.1480(4) 0.112(2) Uani 1 1 d .
H9A H 0.0661 0.3495 0.1294 0.134 Uiso 1 1 calc R
C10A C -0.0310(6) 0.4367(6) 0.1005(3) 0.100(2) Uani 1 1 d .
H10A H -0.0384 0.4035 0.0499 0.120 Uiso 1 1 calc R
C11A C -0.0803(7) 0.5156(7) 0.1273(4) 0.117(2) Uani 1 1 d .
H11A H -0.1220 0.5376 0.0952 0.140 Uiso 1 1 calc R
C12A C -0.0700(6) 0.5651(6) 0.2026(4) 0.107(2) Uani 1 1 d .
H12A H -0.1038 0.6211 0.2204 0.128 Uiso 1 1 calc R
C13A C 0.1393(4) 0.7289(4) 0.6499(2) 0.0525(11) Uani 1 1 d .
C14A C 0.0689(4) 0.7929(4) 0.6770(2) 0.0600(12) Uani 1 1 d .
H14A H 0.0097 0.7971 0.6445 0.072 Uiso 1 1 calc R
C15A C 0.0837(5) 0.8507(4) 0.7508(3) 0.0784(15) Uani 1 1 d .
H15A H 0.0333 0.8920 0.7677 0.094 Uiso 1 1 calc R
C16A C 0.1711(6) 0.8484(5) 0.7993(3) 0.0913(18) Uani 1 1 d .
H16A H 0.1823 0.8895 0.8491 0.110 Uiso 1 1 calc R
C17A C 0.2421(6) 0.7855(6) 0.7745(3) 0.106(2) Uani 1 1 d .
H17A H 0.3019 0.7827 0.8073 0.127 Uiso 1 1 calc R
C18A C 0.2252(5) 0.7260(5) 0.7007(3) 0.0843(16) Uani 1 1 d .
H18A H 0.2734 0.6821 0.6845 0.101 Uiso 1 1 calc R
C30A C 0.4277(4) 0.7908(4) 0.4944(2) 0.0584(12) Uani 1 1 d .
H30A H 0.4410 0.8657 0.4894 0.070 Uiso 1 1 calc R
C31A C 0.3979(5) 0.6874(5) 0.3591(3) 0.0758(15) Uani 1 1 d .
H31A H 0.4347 0.7603 0.3530 0.114 Uiso 1 1 calc R
H31B H 0.3321 0.6386 0.3187 0.114 Uiso 1 1 calc R
H31C H 0.4593 0.6533 0.3605 0.114 Uiso 1 1 calc R
C32A C 0.1619(5) 0.7697(4) 0.3512(3) 0.0690(14) Uani 1 1 d .
H32A H 0.1598 0.7513 0.2990 0.104 Uiso 1 1 calc R
H32B H 0.2445 0.8173 0.3763 0.104 Uiso 1 1 calc R
H32C H 0.1065 0.8096 0.3663 0.104 Uiso 1 1 calc R
C33A C -0.0009(4) 0.5855(5) 0.3335(3) 0.0734(14) Uani 1 1 d .
H33A H -0.0582 0.6257 0.3434 0.088 Uiso 1 1 calc R
H33B H -0.0247 0.5247 0.3546 0.088 Uiso 1 1 calc R
C34A C 0.1273(4) 0.6664(4) 0.5686(2) 0.0526(11) Uani 1 1 d .
H34A H 0.1460 0.5971 0.5630 0.063 Uiso 1 1 calc R
C35A C 0.1771(5) 0.8367(4) 0.5285(3) 0.0664(13) Uani 1 1 d .
H35A H 0.1068 0.8229 0.4963 0.080 Uiso 1 1 calc R
C36A C 0.2375(7) 0.9411(5) 0.5715(4) 0.096(2) Uani 1 1 d .
H36A H 0.2100 0.9989 0.5685 0.115 Uiso 1 1 calc R
C37A C 0.3435(8) 0.9686(7) 0.6225(5) 0.126(3) Uani 1 1 d .
H37A H 0.3753 1.0403 0.6586 0.152 Uiso 1 1 calc R
C38A C 0.3983(6) 0.8949(7) 0.6202(3) 0.112(3) Uani 1 1 d .
H38A H 0.4650 0.9130 0.6563 0.134 Uiso 1 1 calc R
C39A C 0.3527(4) 0.7795(5) 0.5585(3) 0.0698(14) Uani 1 1 d .
H39A H 0.3680 0.7227 0.5773 0.084 Uiso 1 1 calc R
C40A C 0.2146(4) 0.7381(4) 0.5279(2) 0.0514(11) Uani 1 1 d .
C1B C 0.6738(4) 0.7556(4) 0.2024(2) 0.0507(11) Uani 1 1 d .
C2B C 0.6432(5) 0.6859(4) 0.2459(2) 0.0614(13) Uani 1 1 d .
H2B1 H 0.5715 0.6212 0.2305 0.074 Uiso 1 1 calc R
C3B C 0.7175(5) 0.7116(5) 0.3112(3) 0.0715(15) Uani 1 1 d .
H3B H 0.6957 0.6649 0.3400 0.086 Uiso 1 1 calc R
C4B C 0.8244(6) 0.8066(6) 0.3340(3) 0.0768(16) Uani 1 1 d .
H4B H 0.8747 0.8242 0.3782 0.092 Uiso 1 1 calc R
C5B C 0.8566(5) 0.8749(5) 0.2920(3) 0.0754(15) Uani 1 1 d .
H5B H 0.9294 0.9386 0.3074 0.091 Uiso 1 1 calc R
C6B C 0.7821(5) 0.8504(4) 0.2268(3) 0.0676(13) Uani 1 1 d .
H6B H 0.8047 0.8981 0.1987 0.081 Uiso 1 1 calc R
C7B C 0.5683(6) 0.7020(4) -0.1892(3) 0.0711(15) Uani 1 1 d .
C8B C 0.6915(7) 0.7347(6) -0.1837(4) 0.104(2) Uani 1 1 d .
H8B H 0.7411 0.7821 -0.1387 0.125 Uiso 1 1 calc R
C9B C 0.7456(10) 0.6996(9) -0.2431(7) 0.151(4) Uani 1 1 d .
H9B H 0.8313 0.7235 -0.2384 0.181 Uiso 1 1 calc R
C10B C 0.6735(15) 0.6295(11) -0.3090(7) 0.174(6) Uani 1 1 d .
H10B H 0.7098 0.6034 -0.3491 0.208 Uiso 1 1 calc R
C11B C 0.5486(13) 0.5977(8) -0.3163(4) 0.162(4) Uani 1 1 d .
H11B H 0.4997 0.5536 -0.3620 0.194 Uiso 1 1 calc R
C12B C 0.4932(7) 0.6312(5) -0.2547(3) 0.109(2) Uani 1 1 d .
H12B H 0.4075 0.6059 -0.2583 0.131 Uiso 1 1 calc R
C13B C 0.3325(4) 0.9348(4) 0.1261(3) 0.0584(12) Uani 1 1 d .
C14B C 0.2054(5) 0.8788(5) 0.1051(4) 0.0922(18) Uani 1 1 d .
H14B H 0.1722 0.8289 0.0574 0.111 Uiso 1 1 calc R
C15B C 0.1277(6) 0.8985(8) 0.1570(6) 0.129(3) Uani 1 1 d .
H15B H 0.0425 0.8608 0.1439 0.155 Uiso 1 1 calc R
C16B C 0.1775(9) 0.9726(9) 0.2261(5) 0.131(3) Uani 1 1 d .
H16B H 0.1253 0.9839 0.2602 0.157 Uiso 1 1 calc R
C17B C 0.2999(7) 1.0304(6) 0.2469(3) 0.099(2) Uani 1 1 d .
H17B H 0.3318 1.0825 0.2942 0.119 Uiso 1 1 calc R
C18B C 0.3778(5) 1.0109(5) 0.1968(3) 0.0707(14) Uani 1 1 d .
H18B H 0.4626 1.0499 0.2111 0.085 Uiso 1 1 calc R
C30B C 0.5870(4) 0.7318(3) 0.1339(2) 0.0495(11) Uani 1 1 d .
H30B H 0.5315 0.6518 0.1181 0.059 Uiso 1 1 calc R
C31B C 0.7425(5) 0.7024(4) 0.0510(3) 0.0761(15) Uani 1 1 d .
H31D H 0.8150 0.7405 0.0883 0.114 Uiso 1 1 calc R
H31E H 0.7636 0.7116 0.0052 0.114 Uiso 1 1 calc R
H31F H 0.7106 0.6226 0.0452 0.114 Uiso 1 1 calc R
C32B C 0.4985(6) 0.5883(4) -0.0764(3) 0.0906(18) Uani 1 1 d .
H32D H 0.4124 0.5563 -0.0977 0.136 Uiso 1 1 calc R
H32E H 0.5089 0.5727 -0.0314 0.136 Uiso 1 1 calc R
H32F H 0.5444 0.5550 -0.1103 0.136 Uiso 1 1 calc R
C33B C 0.5109(6) 0.7440(5) -0.1239(3) 0.0835(17) Uani 1 1 d .
H33C H 0.5378 0.8266 -0.1087 0.100 Uiso 1 1 calc R
H33D H 0.4217 0.7134 -0.1381 0.100 Uiso 1 1 calc R
C34B C 0.4210(4) 0.9120(3) 0.0739(2) 0.0498(11) Uani 1 1 d .
H34B H 0.4977 0.9790 0.0893 0.060 Uiso 1 1 calc R
C35B C 0.3421(4) 0.6984(4) 0.0379(3) 0.0607(12) Uani 1 1 d .
H35B H 0.3189 0.6710 -0.0130 0.073 Uiso 1 1 calc R
C36B C 0.2763(5) 0.6420(4) 0.0775(3) 0.0721(14) Uani 1 1 d .
H36B H 0.2103 0.5743 0.0534 0.087 Uiso 1 1 calc R
C37B C 0.3034(5) 0.6819(4) 0.1567(3) 0.0708(14) Uani 1 1 d .
H37B H 0.2466 0.6499 0.1836 0.085 Uiso 1 1 calc R
C38B C 0.4100(5) 0.7647(4) 0.1910(3) 0.0617(13) Uani 1 1 d .
H38B H 0.4246 0.7961 0.2421 0.074 Uiso 1 1 calc R
C39B C 0.5073(4) 0.8082(3) 0.1481(2) 0.0469(10) Uani 1 1 d .
H39B H 0.5603 0.8867 0.1769 0.056 Uiso 1 1 calc R
C40B C 0.4537(4) 0.8056(3) 0.0727(2) 0.0483(11) Uani 1 1 d .
C1E C 0.0846(15) 1.0291(13) 0.9382(9) 0.138(5) Uiso 0.50 1 d P
O2M O -0.0052(11) 0.9554(8) 0.9684(6) 0.149(4) Uiso 0.50 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
O1A P1A N1A 116.76(19) .
O1A P1A N2A 109.61(19) .
N1A P1A N2A 105.87(19) .
O1A P1A C40A 114.46(18) .
N1A P1A C40A 94.63(19) .
N2A P1A C40A 114.70(19) .
O1B P1B N2B 109.80(18) .
O1B P1B N1B 117.00(19) .
N2B P1B N1B 105.86(18) .
O1B P1B C40B 114.01(17) .
N2B P1B C40B 114.2(2) .
N1B P1B C40B 95.19(18) .
C34A O2A H2A 109.5 .
C34B O2B H2B 109.5 .
C30A N1A C31A 117.8(4) .
C30A N1A P1A 117.4(3) .
C31A N1A P1A 123.8(3) .
C32A N2A C33A 113.9(4) .
C32A N2A P1A 124.0(3) .
C33A N2A P1A 121.5(3) .
C30B N1B C31B 119.3(3) .
C30B N1B P1B 115.3(3) .
C31B N1B P1B 124.0(3) .
C32B N2B C33B 113.4(4) .
C32B N2B P1B 124.0(3) .
C33B N2B P1B 119.5(3) .
C2A C1A C6A 118.5(5) .
C2A C1A C30A 120.3(5) .
C6A C1A C30A 121.1(5) .
C1A C2A C3A 120.0(6) .
C1A C2A H2A1 120.0 .
C3A C2A H2A1 120.0 .
C4A C3A C2A 119.9(7) .
C4A C3A H3A 120.0 .
C2A C3A H3A 120.0 .
C5A C4A C3A 119.5(7) .
C5A C4A H4A 120.3 .
C3A C4A H4A 120.3 .
C4A C5A C6A 120.8(7) .
C4A C5A H5A 119.6 .
C6A C5A H5A 119.6 .
C5A C6A C1A 121.2(6) .
C5A C6A H6A 119.4 .
C1A C6A H6A 119.4 .
C12A C7A C8A 118.4(5) .
C12A C7A C33A 122.1(5) .
C8A C7A C33A 119.4(5) .
C7A C8A C9A 119.8(6) .
C7A C8A H8A 120.1 .
C9A C8A H8A 120.1 .
C10A C9A C8A 120.1(6) .
C10A C9A H9A 120.0 .
C8A C9A H9A 120.0 .
C11A C10A C9A 119.8(6) .
C11A C10A H10A 120.1 .
C9A C10A H10A 120.1 .
C10A C11A C12A 120.4(6) .
C10A C11A H11A 119.8 .
C12A C11A H11A 119.8 .
C7A C12A C11A 121.4(6) .
C7A C12A H12A 119.3 .
C11A C12A H12A 119.3 .
C14A C13A C18A 116.5(4) .
C14A C13A C34A 122.7(4) .
C18A C13A C34A 120.8(4) .
C13A C14A C15A 121.5(5) .
C13A C14A H14A 119.3 .
C15A C14A H14A 119.3 .
C16A C15A C14A 120.6(5) .
C16A C15A H15A 119.7 .
C14A C15A H15A 119.7 .
C17A C16A C15A 119.5(6) .
C17A C16A H16A 120.3 .
C15A C16A H16A 120.3 .
C16A C17A C18A 119.5(5) .
C16A C17A H17A 120.2 .
C18A C17A H17A 120.2 .
C17A C18A C13A 122.4(5) .
C17A C18A H18A 118.8 .
C13A C18A H18A 118.8 .
N1A C30A C1A 112.5(4) .
N1A C30A C39A 105.3(3) .
C1A C30A C39A 112.3(4) .
N1A C30A H30A 108.9 .
C1A C30A H30A 108.9 .
C39A C30A H30A 108.9 .
N1A C31A H31A 109.5 .
N1A C31A H31B 109.5 .
H31A C31A H31B 109.5 .
N1A C31A H31C 109.5 .
H31A C31A H31C 109.5 .
H31B C31A H31C 109.5 .
N2A C32A H32A 109.5 .
N2A C32A H32B 109.5 .
H32A C32A H32B 109.5 .
N2A C32A H32C 109.5 .
H32A C32A H32C 109.5 .
H32B C32A H32C 109.5 .
N2A C33A C7A 113.0(4) .
N2A C33A H33A 109.0 .
C7A C33A H33A 109.0 .
N2A C33A H33B 109.0 .
C7A C33A H33B 109.0 .
H33A C33A H33B 107.8 .
O2A C34A C13A 112.1(3) .
O2A C34A C40A 105.0(3) .
C13A C34A C40A 114.0(3) .
O2A C34A H34A 108.5 .
C13A C34A H34A 108.5 .
C40A C34A H34A 108.5 .
C36A C35A C40A 123.5(6) .
C36A C35A H35A 118.3 .
C40A C35A H35A 118.3 .
C35A C36A C37A 121.6(7) .
C35A C36A H36A 119.2 .
C37A C36A H36A 119.2 .
C38A C37A C36A 121.3(7) .
C38A C37A H37A 119.4 .
C36A C37A H37A 119.4 .
C37A C38A C39A 120.2(7) .
C37A C38A H38A 119.9 .
C39A C38A H38A 119.9 .
C38A C39A C40A 112.8(4) .
C38A C39A C30A 108.5(4) .
C40A C39A C30A 108.6(4) .
C38A C39A H39A 108.9 .
C40A C39A H39A 108.9 .
C30A C39A H39A 108.9 .
C35A C40A C39A 110.5(4) .
C35A C40A C34A 109.0(3) .
C39A C40A C34A 114.7(4) .
C35A C40A P1A 111.8(3) .
C39A C40A P1A 102.7(3) .
C34A C40A P1A 108.0(3) .
C6B C1B C2B 117.9(4) .
C6B C1B C30B 121.6(4) .
C2B C1B C30B 120.4(4) .
C3B C2B C1B 120.9(5) .
C3B C2B H2B1 119.6 .
C1B C2B H2B1 119.6 .
C2B C3B C4B 119.8(5) .
C2B C3B H3B 120.1 .
C4B C3B H3B 120.1 .
C5B C4B C3B 120.2(5) .
C5B C4B H4B 119.9 .
C3B C4B H4B 119.9 .
C4B C5B C6B 120.3(5) .
C4B C5B H5B 119.8 .
C6B C5B H5B 119.8 .
C5B C6B C1B 120.9(5) .
C5B C6B H6B 119.6 .
C1B C6B H6B 119.6 .
C8B C7B C12B 120.5(6) .
C8B C7B C33B 120.3(6) .
C12B C7B C33B 119.2(6) .
C7B C8B C9B 121.2(8) .
C7B C8B H8B 119.4 .
C9B C8B H8B 119.4 .
C10B C9B C8B 119.8(10) .
C10B C9B H9B 120.1 .
C8B C9B H9B 120.1 .
C11B C10B C9B 120.0(9) .
C11B C10B H10B 120.0 .
C9B C10B H10B 120.0 .
C10B C11B C12B 120.1(9) .
C10B C11B H11B 119.9 .
C12B C11B H11B 119.9 .
C7B C12B C11B 118.3(8) .
C7B C12B H12B 120.8 .
C11B C12B H12B 120.8 .
C18B C13B C14B 118.6(5) .
C18B C13B C34B 120.0(4) .
C14B C13B C34B 121.4(5) .
C13B C14B C15B 119.2(6) .
C13B C14B H14B 120.4 .
C15B C14B H14B 120.4 .
C16B C15B C14B 119.7(7) .
C16B C15B H15B 120.2 .
C14B C15B H15B 120.2 .
C17B C16B C15B 122.1(7) .
C17B C16B H16B 119.0 .
C15B C16B H16B 119.0 .
C16B C17B C18B 118.9(7) .
C16B C17B H17B 120.6 .
C18B C17B H17B 120.6 .
C13B C18B C17B 121.5(6) .
C13B C18B H18B 119.2 .
C17B C18B H18B 119.2 .
N1B C30B C1B 114.3(4) .
N1B C30B C39B 105.5(3) .
C1B C30B C39B 111.6(3) .
N1B C30B H30B 108.4 .
C1B C30B H30B 108.4 .
C39B C30B H30B 108.4 .
N1B C31B H31D 109.5 .
N1B C31B H31E 109.5 .
H31D C31B H31E 109.5 .
N1B C31B H31F 109.5 .
H31D C31B H31F 109.5 .
H31E C31B H31F 109.5 .
N2B C32B H32D 109.5 .
N2B C32B H32E 109.5 .
H32D C32B H32E 109.5 .
N2B C32B H32F 109.5 .
H32D C32B H32F 109.5 .
H32E C32B H32F 109.5 .
N2B C33B C7B 112.8(4) .
N2B C33B H33C 109.0 .
C7B C33B H33C 109.0 .
N2B C33B H33D 109.0 .
C7B C33B H33D 109.0 .
H33C C33B H33D 107.8 .
O2B C34B C13B 113.0(4) .
O2B C34B C40B 105.2(3) .
C13B C34B C40B 113.5(3) .
O2B C34B H34B 108.3 .
C13B C34B H34B 108.3 .
C40B C34B H34B 108.3 .
C36B C35B C40B 121.9(4) .
C36B C35B H35B 119.0 .
C40B C35B H35B 119.0 .
C35B C36B C37B 122.2(5) .
C35B C36B H36B 118.9 .
C37B C36B H36B 118.9 .
C38B C37B C36B 119.4(5) .
C38B C37B H37B 120.3 .
C36B C37B H37B 120.3 .
C37B C38B C39B 120.5(4) .
C37B C38B H38B 119.8 .
C39B C38B H38B 119.8 .
C38B C39B C40B 113.3(4) .
C38B C39B C30B 108.8(3) .
C40B C39B C30B 107.3(3) .
C38B C39B H39B 109.1 .
C40B C39B H39B 109.1 .
C30B C39B H39B 109.1 .
C35B C40B C39B 110.0(3) .
C35B C40B C34B 110.0(3) .
C39B C40B C34B 114.9(3) .
C35B C40B P1B 111.5(3) .
C39B C40B P1B 101.9(3) .
C34B C40B P1B 108.3(3) .
O2M O2M C1E 92.9(12) 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1A O1A 1.472(3) .
P1A N1A 1.631(4) .
P1A N2A 1.637(4) .
P1A C40A 1.848(4) .
P1B O1B 1.473(3) .
P1B N2B 1.636(4) .
P1B N1B 1.642(3) .
P1B C40B 1.840(4) .
O2A C34A 1.410(5) .
O2A H2A 0.8200 .
O2B C34B 1.415(5) .
O2B H2B 0.8200 .
N1A C30A 1.455(5) .
N1A C31A 1.469(5) .
N2A C32A 1.458(5) .
N2A C33A 1.465(6) .
N1B C30B 1.459(5) .
N1B C31B 1.465(5) .
N2B C32B 1.454(6) .
N2B C33B 1.470(6) .
C1A C2A 1.365(7) .
C1A C6A 1.380(7) .
C1A C30A 1.516(6) .
C2A C3A 1.406(8) .
C2A H2A1 0.9300 .
C3A C4A 1.383(9) .
C3A H3A 0.9300 .
C4A C5A 1.340(9) .
C4A H4A 0.9300 .
C5A C6A 1.377(7) .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
C7A C12A 1.365(7) .
C7A C8A 1.372(7) .
C7A C33A 1.511(6) .
C8A C9A 1.396(8) .
C8A H8A 0.9300 .
C9A C10A 1.379(8) .
C9A H9A 0.9300 .
C10A C11A 1.330(8) .
C10A H10A 0.9300 .
C11A C12A 1.385(8) .
C11A H11A 0.9300 .
C12A H12A 0.9300 .
C13A C14A 1.371(6) .
C13A C18A 1.377(6) .
C13A C34A 1.513(6) .
C14A C15A 1.371(6) .
C14A H14A 0.9300 .
C15A C16A 1.358(8) .
C15A H15A 0.9300 .
C16A C17A 1.357(8) .
C16A H16A 0.9300 .
C17A C18A 1.374(7) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
C30A C39A 1.564(6) .
C30A H30A 0.9800 .
C31A H31A 0.9600 .
C31A H31B 0.9600 .
C31A H31C 0.9600 .
C32A H32A 0.9600 .
C32A H32B 0.9600 .
C32A H32C 0.9600 .
C33A H33A 0.9700 .
C33A H33B 0.9700 .
C34A C40A 1.560(6) .
C34A H34A 0.9800 .
C35A C36A 1.302(7) .
C35A C40A 1.493(6) .
C35A H35A 0.9300 .
C36A C37A 1.406(10) .
C36A H36A 0.9300 .
C37A C38A 1.312(10) .
C37A H37A 0.9300 .
C38A C39A 1.528(8) .
C38A H38A 0.9300 .
C39A C40A 1.532(6) .
C39A H39A 0.9800 .
C1B C6B 1.385(6) .
C1B C2B 1.396(6) .
C1B C30B 1.504(6) .
C2B C3B 1.373(6) .
C2B H2B1 0.9300 .
C3B C4B 1.377(7) .
C3B H3B 0.9300 .
C4B C5B 1.359(7) .
C4B H4B 0.9300 .
C5B C6B 1.377(7) .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C7B C8B 1.339(8) .
C7B C12B 1.370(7) .
C7B C33B 1.501(7) .
C8B C9B 1.369(11) .
C8B H8B 0.9300 .
C9B C10B 1.361(14) .
C9B H9B 0.9300 .
C10B C11B 1.357(14) .
C10B H10B 0.9300 .
C11B C12B 1.406(10) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C18B 1.380(6) .
C13B C14B 1.389(7) .
C13B C34B 1.514(6) .
C14B C15B 1.406(9) .
C14B H14B 0.9300 .
C15B C16B 1.357(10) .
C15B H15B 0.9300 .
C16B C17B 1.345(10) .
C16B H16B 0.9300 .
C17B C18B 1.383(7) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
C30B C39B 1.551(5) .
C30B H30B 0.9800 .
C31B H31D 0.9600 .
C31B H31E 0.9600 .
C31B H31F 0.9600 .
C32B H32D 0.9600 .
C32B H32E 0.9600 .
C32B H32F 0.9600 .
C33B H33C 0.9700 .
C33B H33D 0.9700 .
C34B C40B 1.558(5) .
C34B H34B 0.9800 .
C35B C36B 1.321(6) .
C35B C40B 1.505(6) .
C35B H35B 0.9300 .
C36B C37B 1.441(7) .
C36B H36B 0.9300 .
C37B C38B 1.326(6) .
C37B H37B 0.9300 .
C38B C39B 1.500(6) .
C38B H38B 0.9300 .
C39B C40B 1.536(5) .
C39B H39B 0.9800 .
C1E O2M 1.451(17) .
O2M O2M 1.386(18) 2_577
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
O1A P1A N1A C30A -115.6(3)
N2A P1A N1A C30A 122.1(3)
C40A P1A N1A C30A 4.8(3)
O1A P1A N1A C31A 75.9(4)
N2A P1A N1A C31A -46.4(4)
C40A P1A N1A C31A -163.7(4)
O1A P1A N2A C32A -164.8(3)
N1A P1A N2A C32A -38.0(4)
C40A P1A N2A C32A 64.8(4)
O1A P1A N2A C33A 24.6(4)
N1A P1A N2A C33A 151.3(3)
C40A P1A N2A C33A -105.8(4)
O1B P1B N1B C30B 118.3(3)
N2B P1B N1B C30B -119.0(3)
C40B P1B N1B C30B -2.0(3)
O1B P1B N1B C31B -75.7(4)
N2B P1B N1B C31B 47.0(4)
C40B P1B N1B C31B 164.0(4)
O1B P1B N2B C32B 163.5(4)
N1B P1B N2B C32B 36.3(5)
C40B P1B N2B C32B -67.0(5)
O1B P1B N2B C33B -37.8(4)
N1B P1B N2B C33B -165.0(4)
C40B P1B N2B C33B 91.7(4)
C6A C1A C2A C3A -0.3(8)
C30A C1A C2A C3A -179.2(5)
C1A C2A C3A C4A 0.9(9)
C2A C3A C4A C5A -1.4(10)
C3A C4A C5A C6A 1.3(10)
C4A C5A C6A C1A -0.6(9)
C2A C1A C6A C5A 0.1(8)
C30A C1A C6A C5A 179.1(5)
C12A C7A C8A C9A -1.9(9)
C33A C7A C8A C9A 179.3(5)
C7A C8A C9A C10A 0.7(10)
C8A C9A C10A C11A 0.4(10)
C9A C10A C11A C12A -0.2(11)
C8A C7A C12A C11A 2.1(10)
C33A C7A C12A C11A -179.1(6)
C10A C11A C12A C7A -1.1(11)
C18A C13A C14A C15A 0.0(7)
C34A C13A C14A C15A -178.5(4)
C13A C14A C15A C16A 1.5(8)
C14A C15A C16A C17A -1.8(9)
C15A C16A C17A C18A 0.5(10)
C16A C17A C18A C13A 1.0(10)
C14A C13A C18A C17A -1.3(8)
C34A C13A C18A C17A 177.2(5)
C31A N1A C30A C1A -53.4(5)
P1A N1A C30A C1A 137.4(3)
C31A N1A C30A C39A -176.0(4)
P1A N1A C30A C39A 14.7(5)
C2A C1A C30A N1A 137.5(4)
C6A C1A C30A N1A -41.4(6)
C2A C1A C30A C39A -103.8(5)
C6A C1A C30A C39A 77.2(6)
C32A N2A C33A C7A 68.4(5)
P1A N2A C33A C7A -120.1(4)
C12A C7A C33A N2A -106.8(6)
C8A C7A C33A N2A 72.0(6)
C14A C13A C34A O2A -28.5(6)
C18A C13A C34A O2A 153.0(4)
C14A C13A C34A C40A 90.5(5)
C18A C13A C34A C40A -87.9(5)
C40A C35A C36A C37A -1.1(8)
C35A C36A C37A C38A 12.0(10)
C36A C37A C38A C39A 4.0(10)
C37A C38A C39A C40A -28.1(8)
C37A C38A C39A C30A 92.4(7)
N1A C30A C39A C38A -154.9(5)
C1A C30A C39A C38A 82.3(6)
N1A C30A C39A C40A -31.9(5)
C1A C30A C39A C40A -154.7(4)
C36A C35A C40A C39A -22.9(6)
C36A C35A C40A C34A 104.0(5)
C36A C35A C40A P1A -136.7(4)
C38A C39A C40A C35A 34.9(6)
C30A C39A C40A C35A -85.5(5)
C38A C39A C40A C34A -88.7(5)
C30A C39A C40A C34A 150.8(4)
C38A C39A C40A P1A 154.4(4)
C30A C39A C40A P1A 33.9(4)
O2A C34A C40A C35A 57.4(4)
C13A C34A C40A C35A -65.6(5)
O2A C34A C40A C39A -178.1(3)
C13A C34A C40A C39A 58.9(5)
O2A C34A C40A P1A -64.3(4)
C13A C34A C40A P1A 172.7(3)
O1A P1A C40A C35A -142.0(3)
N1A P1A C40A C35A 95.8(3)
N2A P1A C40A C35A -14.0(4)
O1A P1A C40A C39A 99.5(3)
N1A P1A C40A C39A -22.8(3)
N2A P1A C40A C39A -132.6(3)
O1A P1A C40A C34A -22.1(3)
N1A P1A C40A C34A -144.3(3)
N2A P1A C40A C34A 105.9(3)
C6B C1B C2B C3B 0.8(6)
C30B C1B C2B C3B -175.3(4)
C1B C2B C3B C4B -0.7(7)
C2B C3B C4B C5B -0.1(7)
C3B C4B C5B C6B 0.7(8)
C4B C5B C6B C1B -0.6(7)
C2B C1B C6B C5B -0.2(7)
C30B C1B C6B C5B 175.9(4)
C12B C7B C8B C9B 0.7(10)
C33B C7B C8B C9B -178.4(6)
C7B C8B C9B C10B -0.5(12)
C8B C9B C10B C11B 2.1(15)
C9B C10B C11B C12B -3.9(15)
C8B C7B C12B C11B -2.5(9)
C33B C7B C12B C11B 176.6(5)
C10B C11B C12B C7B 4.1(12)
C18B C13B C14B C15B -2.0(8)
C34B C13B C14B C15B 176.5(5)
C13B C14B C15B C16B 0.9(10)
C14B C15B C16B C17B 1.2(13)
C15B C16B C17B C18B -2.0(11)
C14B C13B C18B C17B 1.2(7)
C34B C13B C18B C17B -177.3(4)
C16B C17B C18B C13B 0.8(9)
C31B N1B C30B C1B 49.9(5)
P1B N1B C30B C1B -143.4(3)
C31B N1B C30B C39B 172.9(4)
P1B N1B C30B C39B -20.4(4)
C6B C1B C30B N1B 41.9(5)
C2B C1B C30B N1B -142.2(4)
C6B C1B C30B C39B -77.8(5)
C2B C1B C30B C39B 98.1(4)
C32B N2B C33B C7B -63.4(6)
P1B N2B C33B C7B 135.8(4)
C8B C7B C33B N2B -60.1(7)
C12B C7B C33B N2B 120.8(5)
C18B C13B C34B O2B -145.6(4)
C14B C13B C34B O2B 35.9(6)
C18B C13B C34B C40B 94.6(5)
C14B C13B C34B C40B -83.8(5)
C40B C35B C36B C37B 2.8(8)
C35B C36B C37B C38B -13.2(8)
C36B C37B C38B C39B -6.4(7)
C37B C38B C39B C40B 33.3(6)
C37B C38B C39B C30B -86.0(5)
N1B C30B C39B C38B 160.9(4)
C1B C30B C39B C38B -74.4(4)
N1B C30B C39B C40B 38.0(4)
C1B C30B C39B C40B 162.7(3)
C36B C35B C40B C39B 23.6(6)
C36B C35B C40B C34B -103.9(5)
C36B C35B C40B P1B 136.0(4)
C38B C39B C40B C35B -39.5(5)
C30B C39B C40B C35B 80.7(4)
C38B C39B C40B C34B 85.3(4)
C30B C39B C40B C34B -154.6(3)
C38B C39B C40B P1B -157.9(3)
C30B C39B C40B P1B -37.8(3)
O2B C34B C40B C35B -55.2(4)
C13B C34B C40B C35B 68.8(5)
O2B C34B C40B C39B 180.0(3)
C13B C34B C40B C39B -55.9(5)
O2B C34B C40B P1B 66.8(4)
C13B C34B C40B P1B -169.1(3)
O1B P1B C40B C35B 143.5(3)
N2B P1B C40B C35B 16.2(4)
N1B P1B C40B C35B -93.8(3)
O1B P1B C40B C39B -99.1(3)
N2B P1B C40B C39B 133.5(3)
N1B P1B C40B C39B 23.6(3)
O1B P1B C40B C34B 22.4(3)
N2B P1B C40B C34B -104.9(3)
N1B P1B C40B C34B 145.1(3)
