#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319788.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_4319788
loop_
_publ_author_name
'Rudolf J. Wehmschulte'
'Masood A. Khan'
'Shawn I. Hossain'
_publ_contact_author_address
;       Department of Chemistry and Biochemistry
         University of Oklahoma
         620 Parrington Oval, Room 208
         Norman, OK 73019
;
_publ_contact_author_email       rjwehmschulte@ou.edu
_publ_contact_author_fax         '405 325 6111'
_publ_contact_author_name        'Rudolf J. Wehmschulte'
_publ_contact_author_phone       '405 325 2388'
_publ_section_title
;
 Reaction of m-Terphenyldichlorophosphanes with Sodium Azide: Synthesis
 and Characterization of Stable Azidocyclophosphazenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2756
_journal_page_last               2762
_journal_paper_doi               10.1021/ic0014538
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C84 H101 N12 P3'
_chemical_formula_weight         1371.68
_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                99.744(8)
_cell_angle_beta                 91.285(8)
_cell_angle_gamma                102.586(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4044(11)
_cell_length_b                   13.1141(15)
_cell_length_c                   27.954(3)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.80
_cell_volume                     4013.8(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14764
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         13988
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+2.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                9640
_reflns_number_total             13988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014538_3.cif
_cod_data_source_block           rw943d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' 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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4013.8(7)
_cod_database_code               4319788
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 0.24677(5) 0.11434(5) 0.32117(2) 0.02617(14) Uani 1 1 d . . .
P2 P 0.16850(5) 0.22581(5) 0.25790(2) 0.02766(14) Uani 1 1 d . A .
P3 P 0.11883(5) 0.00747(5) 0.23478(2) 0.02598(14) Uani 1 1 d . D .
N1 N 0.20651(16) 0.21827(15) 0.31193(7) 0.0297(5) Uani 1 1 d . . .
N2 N 0.10661(17) 0.11897(16) 0.22222(7) 0.0310(5) Uani 1 1 d . . .
N3 N 0.20653(16) 0.01192(15) 0.28029(7) 0.0283(5) Uani 1 1 d . . .
N4 N 0.18277(19) 0.08757(19) 0.37332(8) 0.0406(6) Uani 1 1 d . . .
N5 N 0.2298(2) 0.0339(2) 0.39654(9) 0.0502(7) Uani 1 1 d . . .
N6 N 0.2679(4) -0.0119(2) 0.42123(11) 0.0827(11) Uani 1 1 d . . .
N7 N 0.29843(19) 0.2802(2) 0.23324(9) 0.0478(6) Uani 1 1 d . . .
N8 N 0.3776(3) 0.3306(3) 0.25839(17) 0.0502(11) Uani 0.60 1 d P A 1
N9 N 0.4597(4) 0.3850(5) 0.2796(2) 0.094(2) Uani 0.60 1 d P A 1
N8A N 0.3384(5) 0.2620(4) 0.1975(2) 0.0397(14) Uani 0.40 1 d P A 2
N9A N 0.3831(6) 0.2389(6) 0.1628(3) 0.0610(19) Uani 0.40 1 d P A 2
N10 N 0.17030(17) -0.06213(16) 0.18570(7) 0.0323(5) Uani 1 1 d . . .
N11 N 0.19820(19) -0.01580(18) 0.15124(8) 0.0380(5) Uani 1 1 d . . .
N12 N 0.2247(2) 0.0193(2) 0.11763(9) 0.0562(7) Uani 1 1 d . . .
C1 C 0.4969(5) -0.1362(4) 0.08005(13) 0.0970(15) Uani 1 1 d . . .
H1B H 0.5797 -0.0954 0.0882 0.145 Uiso 1 1 calc R . .
H1C H 0.4456 -0.0885 0.0735 0.145 Uiso 1 1 calc R . .
H1D H 0.4949 -0.1905 0.0511 0.145 Uiso 1 1 calc R . .
C2 C 0.3211(3) -0.2518(3) 0.11013(15) 0.0884(14) Uani 1 1 d . . .
H2B H 0.2915 -0.2888 0.1366 0.133 Uiso 1 1 calc R . .
H2C H 0.3179 -0.3037 0.0802 0.133 Uiso 1 1 calc R . .
H2D H 0.2705 -0.2024 0.1052 0.133 Uiso 1 1 calc R . .
C3 C 0.5301(3) -0.2650(3) 0.13083(14) 0.0809(12) Uani 1 1 d . . .
H3B H 0.5021 -0.3015 0.1577 0.121 Uiso 1 1 calc R . .
H3C H 0.6131 -0.2243 0.1388 0.121 Uiso 1 1 calc R . .
H3D H 0.5270 -0.3174 0.1011 0.121 Uiso 1 1 calc R . .
C4 C 0.4500(3) -0.1904(3) 0.12310(11) 0.0520(8) Uani 1 1 d . . .
C5 C 0.4538(2) -0.1081(2) 0.16942(9) 0.0364(6) Uani 1 1 d . . .
C6 C 0.4841(2) -0.0001(2) 0.16969(10) 0.0391(6) Uani 1 1 d . . .
H6A H 0.5017 0.0248 0.1401 0.047 Uiso 1 1 calc R . .
C7 C 0.4893(2) 0.0729(2) 0.21236(10) 0.0368(6) Uani 1 1 d . . .
H7A H 0.5117 0.1467 0.2115 0.044 Uiso 1 1 calc R . .
C8 C 0.46242(19) 0.0401(2) 0.25587(9) 0.0303(6) Uani 1 1 d . . .
C9 C 0.4303(2) -0.0685(2) 0.25604(9) 0.0334(6) Uani 1 1 d . . .
H9A H 0.4113 -0.0935 0.2855 0.040 Uiso 1 1 calc R . .
C10 C 0.4262(2) -0.1398(2) 0.21333(10) 0.0375(6) Uani 1 1 d . . .
H10B H 0.4034 -0.2136 0.2141 0.045 Uiso 1 1 calc R . .
C11 C 0.4898(2) 0.11917(19) 0.30224(9) 0.0312(6) Uani 1 1 d . . .
C12 C 0.6122(2) 0.1655(2) 0.31186(10) 0.0436(7) Uani 1 1 d . . .
H12A H 0.6672 0.1478 0.2885 0.052 Uiso 1 1 calc R . .
C13 C 0.6556(2) 0.2356(2) 0.35379(11) 0.0482(8) Uani 1 1 d . . .
H13A H 0.7392 0.2671 0.3591 0.058 Uiso 1 1 calc R . .
C14 C 0.5763(2) 0.2598(2) 0.38810(10) 0.0414(7) Uani 1 1 d . . .
H14A H 0.6068 0.3056 0.4179 0.050 Uiso 1 1 calc R . .
C15 C 0.4528(2) 0.21895(19) 0.38021(9) 0.0309(6) Uani 1 1 d . . .
C16 C 0.40734(19) 0.14793(18) 0.33620(8) 0.0271(5) Uani 1 1 d . . .
C17 C 0.3817(2) 0.25919(19) 0.42080(9) 0.0312(6) Uani 1 1 d . . .
C18 C 0.3173(2) 0.3359(2) 0.41760(9) 0.0348(6) Uani 1 1 d . . .
H18A H 0.3067 0.3570 0.3872 0.042 Uiso 1 1 calc R . .
C19 C 0.2681(2) 0.3825(2) 0.45819(10) 0.0386(6) Uani 1 1 d . . .
H19A H 0.2251 0.4356 0.4550 0.046 Uiso 1 1 calc R . .
C20 C 0.2797(2) 0.3538(2) 0.50335(10) 0.0384(6) Uani 1 1 d . B .
C21 C 0.3431(3) 0.2753(2) 0.50596(10) 0.0432(7) Uani 1 1 d . . .
H21A H 0.3513 0.2522 0.5360 0.052 Uiso 1 1 calc R . .
C22 C 0.3943(2) 0.2302(2) 0.46601(9) 0.0387(6) Uani 1 1 d . . .
H22A H 0.4390 0.1783 0.4693 0.046 Uiso 1 1 calc R . .
C23 C 0.2293(3) 0.4069(2) 0.54876(11) 0.0526(8) Uani 1 1 d . . .
C24 C 0.1797(3) 0.5015(3) 0.53937(13) 0.0753(11) Uani 1 1 d . B .
H24A H 0.1484 0.5333 0.5693 0.113 Uiso 1 1 calc R . .
H24B H 0.1147 0.4774 0.5137 0.113 Uiso 1 1 calc R . .
H24C H 0.2443 0.5544 0.5291 0.113 Uiso 1 1 calc R . .
C25 C 0.3325(4) 0.4516(3) 0.58824(13) 0.0846(12) Uani 1 1 d . B .
H25A H 0.3014 0.4860 0.6176 0.127 Uiso 1 1 calc R . .
H25B H 0.3950 0.5037 0.5763 0.127 Uiso 1 1 calc R . .
H25C H 0.3669 0.3936 0.5959 0.127 Uiso 1 1 calc R . .
C26 C 0.1430(9) 0.3297(6) 0.5705(3) 0.114(3) Uani 0.60 1 d P B 1
H26A H 0.1128 0.3665 0.5994 0.172 Uiso 0.60 1 calc PR B 1
H26B H 0.1832 0.2764 0.5797 0.172 Uiso 0.60 1 calc PR B 1
H26C H 0.0756 0.2947 0.5468 0.172 Uiso 0.60 1 calc PR B 1
C27 C -0.2688(7) -0.0398(6) 0.4052(3) 0.102(3) Uani 0.60 1 d P C 1
H27A H -0.3317 -0.0185 0.3873 0.153 Uiso 0.60 1 calc PR C 1
H27B H -0.3057 -0.0841 0.4282 0.153 Uiso 0.60 1 calc PR C 1
H27C H -0.2246 -0.0801 0.3823 0.153 Uiso 0.60 1 calc PR C 1
C28 C -0.2500(6) 0.1222(6) 0.4697(3) 0.092(2) Uani 0.60 1 d P C 1
H28A H -0.3100 0.1469 0.4518 0.139 Uiso 0.60 1 calc PR C 1
H28B H -0.1947 0.1833 0.4895 0.139 Uiso 0.60 1 calc PR C 1
H28C H -0.2906 0.0750 0.4909 0.139 Uiso 0.60 1 calc PR C 1
C29 C -0.0874(7) 0.0232(6) 0.4601(3) 0.086(2) Uani 0.60 1 d P C 1
H29A H -0.1271 -0.0222 0.4821 0.129 Uiso 0.60 1 calc PR C 1
H29B H -0.0294 0.0840 0.4788 0.129 Uiso 0.60 1 calc PR C 1
H29C H -0.0452 -0.0176 0.4364 0.129 Uiso 0.60 1 calc PR C 1
C26A C 0.1179(15) 0.3245(15) 0.5595(6) 0.185(8) Uani 0.40 1 d P B 2
H26D H 0.0819 0.3546 0.5885 0.277 Uiso 0.40 1 calc PR B 2
H26E H 0.1427 0.2603 0.5651 0.277 Uiso 0.40 1 calc PR B 2
H26F H 0.0588 0.3066 0.5317 0.277 Uiso 0.40 1 calc PR B 2
C27A C -0.3119(10) 0.0318(12) 0.4234(6) 0.164(5) Uani 0.40 1 d P C 2
H27D H -0.3437 0.0960 0.4257 0.246 Uiso 0.40 1 calc PR C 2
H27E H -0.3491 -0.0107 0.4470 0.246 Uiso 0.40 1 calc PR C 2
H27F H -0.3304 -0.0101 0.3905 0.246 Uiso 0.40 1 calc PR C 2
C28A C -0.1389(19) 0.1229(10) 0.4903(4) 0.174(8) Uani 0.40 1 d P C 2
H28D H -0.0509 0.1395 0.4950 0.261 Uiso 0.40 1 calc PR C 2
H28E H -0.1739 0.0765 0.5128 0.261 Uiso 0.40 1 calc PR C 2
H28F H -0.1678 0.1887 0.4965 0.261 Uiso 0.40 1 calc PR C 2
C29A C -0.1222(11) -0.0302(8) 0.4310(4) 0.086(3) Uani 0.40 1 d P C 2
H29D H -0.0349 -0.0047 0.4370 0.130 Uiso 0.40 1 calc PR C 2
H29E H -0.1400 -0.0741 0.3985 0.130 Uiso 0.40 1 calc PR C 2
H29F H -0.1540 -0.0725 0.4555 0.130 Uiso 0.40 1 calc PR C 2
C30 C -0.1794(4) 0.0621(3) 0.43387(13) 0.0687(10) Uani 1 1 d . . .
C31 C -0.1197(3) 0.1332(2) 0.39924(11) 0.0477(7) Uani 1 1 d . C .
C32 C -0.1261(2) 0.0976(2) 0.34969(10) 0.0407(7) Uani 1 1 d . . .
H32A H -0.1642 0.0258 0.3371 0.049 Uiso 1 1 calc R C .
C33 C -0.0786(2) 0.16377(19) 0.31794(9) 0.0320(6) Uani 1 1 d . C .
H33A H -0.0842 0.1367 0.2840 0.038 Uiso 1 1 calc R . .
C34 C -0.0229(2) 0.26920(19) 0.33503(9) 0.0298(6) Uani 1 1 d . . .
C35 C -0.0115(2) 0.3048(2) 0.38489(9) 0.0366(6) Uani 1 1 d . C .
H35A H 0.0289 0.3760 0.3976 0.044 Uiso 1 1 calc R . .
C36 C -0.0581(3) 0.2381(3) 0.41617(10) 0.0486(8) Uani 1 1 d . . .
H36A H -0.0481 0.2640 0.4502 0.058 Uiso 1 1 calc R C .
C37 C 0.0112(2) 0.34413(19) 0.30081(9) 0.0297(6) Uani 1 1 d . A .
C38 C -0.0365(2) 0.4347(2) 0.30770(10) 0.0385(6) Uani 1 1 d . . .
H38A H -0.0824 0.4482 0.3350 0.046 Uiso 1 1 calc R C .
C39 C -0.0182(3) 0.5043(2) 0.27572(11) 0.0467(7) Uani 1 1 d . C .
H39A H -0.0475 0.5675 0.2821 0.056 Uiso 1 1 calc R . .
C40 C 0.0422(2) 0.4834(2) 0.23470(11) 0.0434(7) Uani 1 1 d . . .
H40A H 0.0502 0.5302 0.2119 0.052 Uiso 1 1 calc R C .
C41 C 0.0920(2) 0.3944(2) 0.22594(10) 0.0351(6) Uani 1 1 d . A .
C42 C 0.08123(19) 0.32610(18) 0.26016(9) 0.0278(5) Uani 1 1 d . . .
C43 C 0.1516(2) 0.3765(2) 0.17925(10) 0.0393(6) Uani 1 1 d . . .
C44 C 0.2394(3) 0.4568(2) 0.16617(12) 0.0585(9) Uani 1 1 d . A .
H44A H 0.2631 0.5231 0.1876 0.070 Uiso 1 1 calc R . .
C45 C 0.2928(4) 0.4417(3) 0.12247(13) 0.0762(12) Uani 1 1 d . . .
H45A H 0.3529 0.4977 0.1145 0.091 Uiso 1 1 calc R A .
C46 C 0.2604(3) 0.3466(3) 0.09007(13) 0.0711(11) Uani 1 1 d . A .
C47 C 0.1725(3) 0.2669(3) 0.10291(11) 0.0583(9) Uani 1 1 d . . .
H47A H 0.1490 0.2008 0.0813 0.070 Uiso 1 1 calc R A .
C48 C 0.1178(3) 0.2815(2) 0.14674(10) 0.0451(7) Uani 1 1 d . A .
H48A H 0.0567 0.2258 0.1544 0.054 Uiso 1 1 calc R . .
C49 C 0.3093(7) 0.3401(6) 0.0378(2) 0.070(2) Uani 0.60 1 d P A 1
C50 C 0.2619(8) 0.2325(7) 0.0048(3) 0.103(3) Uani 0.60 1 d P A 1
H50D H 0.2690 0.1755 0.0225 0.154 Uiso 0.60 1 calc PR A 1
H50E H 0.3091 0.2277 -0.0241 0.154 Uiso 0.60 1 calc PR A 1
H50F H 0.1772 0.2254 -0.0053 0.154 Uiso 0.60 1 calc PR A 1
C51 C 0.4481(7) 0.3478(7) 0.0486(3) 0.104(3) Uani 0.60 1 d P A 1
H51D H 0.4582 0.2886 0.0644 0.155 Uiso 0.60 1 calc PR A 1
H51E H 0.4836 0.4152 0.0702 0.155 Uiso 0.60 1 calc PR A 1
H51F H 0.4886 0.3443 0.0180 0.155 Uiso 0.60 1 calc PR A 1
C52 C 0.3027(9) 0.4340(7) 0.0136(3) 0.119(3) Uani 0.60 1 d P A 1
H52D H 0.3348 0.5001 0.0365 0.179 Uiso 0.60 1 calc PR A 1
H52E H 0.2187 0.4305 0.0037 0.179 Uiso 0.60 1 calc PR A 1
H52F H 0.3504 0.4319 -0.0152 0.179 Uiso 0.60 1 calc PR A 1
C53 C 0.3099(6) -0.3242(6) 0.4139(2) 0.0756(18) Uani 0.60 1 d P D 1
H53A H 0.2299 -0.3644 0.4196 0.113 Uiso 0.60 1 calc PR D 1
H53B H 0.3215 -0.2507 0.4310 0.113 Uiso 0.60 1 calc PR D 1
H53C H 0.3716 -0.3567 0.4261 0.113 Uiso 0.60 1 calc PR D 1
C54 C 0.4449(5) -0.2632(5) 0.3516(3) 0.078(2) Uani 0.60 1 d P D 1
H54A H 0.4529 -0.1887 0.3665 0.117 Uiso 0.60 1 calc PR D 1
H54B H 0.4580 -0.2681 0.3168 0.117 Uiso 0.60 1 calc PR D 1
H54C H 0.5049 -0.2923 0.3672 0.117 Uiso 0.60 1 calc PR D 1
C55 C 0.3094(5) -0.4408(4) 0.3341(3) 0.0672(17) Uani 0.60 1 d P D 1
H55A H 0.2287 -0.4820 0.3381 0.101 Uiso 0.60 1 calc PR D 1
H55B H 0.3697 -0.4700 0.3494 0.101 Uiso 0.60 1 calc PR D 1
H55C H 0.3225 -0.4445 0.2994 0.101 Uiso 0.60 1 calc PR D 1
C49A C 0.3466(10) 0.3123(10) 0.0495(4) 0.070(4) Uani 0.40 1 d P A 2
C50A C 0.2448(16) 0.2675(12) 0.0065(4) 0.115(6) Uani 0.40 1 d P A 2
H50A H 0.2015 0.3227 0.0026 0.172 Uiso 0.40 1 calc PR A 2
H50B H 0.1884 0.2055 0.0143 0.172 Uiso 0.40 1 calc PR A 2
H50C H 0.2821 0.2468 -0.0238 0.172 Uiso 0.40 1 calc PR A 2
C51A C 0.4118(12) 0.2319(12) 0.0549(5) 0.145(5) Uani 0.40 1 d P A 2
H51A H 0.3558 0.1684 0.0614 0.218 Uiso 0.40 1 calc PR A 2
H51B H 0.4726 0.2589 0.0821 0.218 Uiso 0.40 1 calc PR A 2
H51C H 0.4515 0.2139 0.0249 0.218 Uiso 0.40 1 calc PR A 2
C52A C 0.4241(16) 0.4148(12) 0.0371(6) 0.161(7) Uani 0.40 1 d P A 2
H52A H 0.3733 0.4651 0.0341 0.241 Uiso 0.40 1 calc PR A 2
H52B H 0.4612 0.3983 0.0064 0.241 Uiso 0.40 1 calc PR A 2
H52C H 0.4871 0.4465 0.0631 0.241 Uiso 0.40 1 calc PR A 2
C53A C 0.2659(11) -0.4054(10) 0.3817(7) 0.185(6) Uani 0.40 1 d P D 2
H53D H 0.2103 -0.4602 0.3586 0.277 Uiso 0.40 1 calc PR D 2
H53E H 0.2211 -0.3763 0.4081 0.277 Uiso 0.40 1 calc PR D 2
H53F H 0.3271 -0.4366 0.3950 0.277 Uiso 0.40 1 calc PR D 2
C54A C 0.4092(12) -0.2347(11) 0.3840(7) 0.179(8) Uani 0.40 1 d P D 2
H54D H 0.4416 -0.1879 0.3613 0.268 Uiso 0.40 1 calc PR D 2
H54E H 0.4747 -0.2593 0.3983 0.268 Uiso 0.40 1 calc PR D 2
H54F H 0.3708 -0.1957 0.4098 0.268 Uiso 0.40 1 calc PR D 2
C55A C 0.3918(13) -0.3793(14) 0.3162(6) 0.167(6) Uani 0.40 1 d P D 2
H55D H 0.4319 -0.3257 0.2978 0.251 Uiso 0.40 1 calc PR D 2
H55E H 0.3350 -0.4356 0.2943 0.251 Uiso 0.40 1 calc PR D 2
H55F H 0.4521 -0.4099 0.3307 0.251 Uiso 0.40 1 calc PR D 2
C56 C 0.3208(3) -0.3254(2) 0.35807(13) 0.0546(8) Uani 1 1 d . . .
C57 C 0.2244(2) -0.2794(2) 0.33529(11) 0.0425(7) Uani 1 1 d . D .
C58 C 0.2179(2) -0.2763(2) 0.28626(11) 0.0420(7) Uani 1 1 d . . .
H58A H 0.2730 -0.3053 0.2662 0.050 Uiso 1 1 calc R D .
C59 C 0.1336(2) -0.23224(19) 0.26511(10) 0.0369(6) Uani 1 1 d . D .
H59A H 0.1325 -0.2308 0.2312 0.044 Uiso 1 1 calc R . .
C60 C 0.0517(2) -0.19053(19) 0.29350(9) 0.0322(6) Uani 1 1 d . . .
C61 C 0.0560(2) -0.1951(2) 0.34264(10) 0.0393(7) Uani 1 1 d . D .
H61A H -0.0006 -0.1679 0.3626 0.047 Uiso 1 1 calc R . .
C62 C 0.1405(3) -0.2381(2) 0.36324(11) 0.0437(7) Uani 1 1 d . . .
H62A H 0.1415 -0.2396 0.3971 0.052 Uiso 1 1 calc R D .
C63 C -0.0452(2) -0.1496(2) 0.27194(9) 0.0337(6) Uani 1 1 d . D .
C64 C -0.1628(2) -0.1925(2) 0.28363(11) 0.0425(7) Uani 1 1 d . . .
H64A H -0.1746 -0.2423 0.3051 0.051 Uiso 1 1 calc R D .
C65 C -0.2608(2) -0.1645(2) 0.26494(11) 0.0468(8) Uani 1 1 d . D .
H65A H -0.3390 -0.1914 0.2748 0.056 Uiso 1 1 calc R . .
C66 C -0.2453(2) -0.0972(2) 0.23177(10) 0.0424(7) Uani 1 1 d . . .
H66A H -0.3138 -0.0795 0.2183 0.051 Uiso 1 1 calc R D .
C67 C -0.1316(2) -0.0544(2) 0.21741(9) 0.0352(6) Uani 1 1 d . D .
C68 C -0.0290(2) -0.07565(19) 0.23974(9) 0.0292(5) Uani 1 1 d . . .
C69 C -0.1308(2) 0.0060(2) 0.17659(10) 0.0368(6) Uani 1 1 d . . .
C70 C -0.0869(2) -0.0290(2) 0.13191(10) 0.0421(7) Uani 1 1 d . D .
H70A H -0.0455 -0.0850 0.1291 0.051 Uiso 1 1 calc R . .
C71 C -0.1027(3) 0.0163(3) 0.09188(10) 0.0506(8) Uani 1 1 d . . .
H71A H -0.0715 -0.0093 0.0621 0.061 Uiso 1 1 calc R D .
C72 C -0.1627(3) 0.0980(3) 0.09381(11) 0.0525(8) Uani 1 1 d . D .
C73 C -0.2047(3) 0.1335(3) 0.13844(11) 0.0503(8) Uani 1 1 d . . .
H73A H -0.2453 0.1901 0.1413 0.060 Uiso 1 1 calc R D .
C74 C -0.1894(2) 0.0891(2) 0.17864(10) 0.0454(7) Uani 1 1 d . D .
H74A H -0.2194 0.1158 0.2085 0.054 Uiso 1 1 calc R . .
C75 C -0.1887(4) 0.1443(3) 0.04903(14) 0.0753(11) Uani 1 1 d . . .
C76 C -0.3184(9) 0.1076(11) 0.0324(4) 0.123(4) Uani 0.60 1 d P D 1
H76D H -0.3677 0.1289 0.0589 0.185 Uiso 0.60 1 calc PR D 1
H76E H -0.3385 0.0300 0.0231 0.185 Uiso 0.60 1 calc PR D 1
H76F H -0.3342 0.1396 0.0044 0.185 Uiso 0.60 1 calc PR D 1
C76A C -0.3359(18) 0.108(2) 0.0408(7) 0.167(8) Uani 0.40 1 d PU D 2
H76A H -0.3724 0.1351 0.0704 0.250 Uiso 0.40 1 calc PR D 2
H76B H -0.3607 0.0305 0.0337 0.250 Uiso 0.40 1 calc PR D 2
H76C H -0.3626 0.1374 0.0135 0.250 Uiso 0.40 1 calc PR D 2
C77 C -0.1203(5) 0.1083(4) 0.00583(14) 0.1016(17) Uani 1 1 d . D .
H77A H -0.1402 0.1400 -0.0218 0.152 Uiso 1 1 calc R . .
H77B H -0.1429 0.0308 -0.0031 0.152 Uiso 1 1 calc R . .
H77C H -0.0336 0.1310 0.0144 0.152 Uiso 1 1 calc R . .
C78 C -0.1518(5) 0.2664(4) 0.06044(17) 0.1122(17) Uani 1 1 d . D .
H78A H -0.1946 0.2928 0.0882 0.168 Uiso 1 1 calc R . .
H78B H -0.1726 0.2951 0.0320 0.168 Uiso 1 1 calc R . .
H78C H -0.0648 0.2889 0.0683 0.168 Uiso 1 1 calc R . .
C79 C 0.0094 0.5782 0.0701 0.236 Uiso 0.60 1 d P E 1
H79A H 0.0789 0.6133 0.0543 0.354 Uiso 0.60 1 calc PR E 1
H79B H -0.0550 0.5411 0.0454 0.354 Uiso 0.60 1 calc PR E 1
H79C H 0.0332 0.5270 0.0880 0.354 Uiso 0.60 1 calc PR E 1
C80 C -0.0316 0.6536 0.1022 0.199 Uiso 0.60 1 d P E 1
H80A H -0.0450 0.7045 0.0814 0.239 Uiso 0.60 1 calc PR E 1
H80B H 0.0416 0.6907 0.1232 0.239 Uiso 0.60 1 calc PR E 1
C81 C -0.1321 0.6554 0.1375 0.179 Uiso 0.60 1 d P E 1
H81A H -0.0976 0.6975 0.1695 0.215 Uiso 0.60 1 calc PR E 1
H81B H -0.1918 0.6907 0.1251 0.215 Uiso 0.60 1 calc PR E 1
C82 C -0.1930 0.5484 0.1439 0.191 Uiso 0.60 1 d P E 1
H82A H -0.1307 0.5102 0.1512 0.229 Uiso 0.60 1 calc PR E 1
H82B H -0.2357 0.5105 0.1126 0.229 Uiso 0.60 1 calc PR E 1
C83 C -0.2858 0.5406 0.1846 0.191 Uiso 0.60 1 d P E 1
H83A H -0.2498 0.5881 0.2152 0.229 Uiso 0.60 1 calc PR E 1
H83B H -0.3589 0.5626 0.1745 0.229 Uiso 0.60 1 calc PR E 1
C84 C -0.3191 0.4233 0.1927 0.191 Uiso 0.60 1 d P E 1
H84A H -0.3770 0.4168 0.2180 0.287 Uiso 0.60 1 calc PR E 1
H84B H -0.2463 0.4024 0.2028 0.287 Uiso 0.60 1 calc PR E 1
H84C H -0.3549 0.3769 0.1623 0.287 Uiso 0.60 1 calc PR E 1
C79A C -0.0323 0.6533 0.1193 0.192 Uiso 0.40 1 d P F 2
H79D H 0.0080 0.6345 0.0896 0.287 Uiso 0.40 1 calc PR F 2
H79E H 0.0244 0.6650 0.1476 0.287 Uiso 0.40 1 calc PR F 2
H79F H -0.0603 0.7184 0.1181 0.287 Uiso 0.40 1 calc PR F 2
C80A C -0.1361 0.5661 0.1233 0.225 Uiso 0.40 1 d P F 2
H80B H -0.1077 0.5002 0.1239 0.270 Uiso 0.40 1 calc PR F 2
H80C H -0.1925 0.5537 0.0943 0.270 Uiso 0.40 1 calc PR F 2
C81A C -0.2052 0.5925 0.1711 0.143 Uiso 0.40 1 d P F 2
H81C H -0.1587 0.5864 0.2004 0.172 Uiso 0.40 1 calc PR F 2
H81D H -0.2196 0.6652 0.1749 0.172 Uiso 0.40 1 calc PR F 2
C82A C -0.3275 0.5071 0.1628 0.276 Uiso 0.40 1 d P F 2
H82B H -0.3877 0.5290 0.1431 0.331 Uiso 0.40 1 calc PR F 2
H82C H -0.3159 0.4370 0.1467 0.331 Uiso 0.40 1 calc PR F 2
C83A C -0.3654 0.5048 0.2155 0.201 Uiso 0.40 1 d P F 2
H83C H -0.3190 0.5715 0.2356 0.241 Uiso 0.40 1 calc PR F 2
H83D H -0.4508 0.5096 0.2154 0.241 Uiso 0.40 1 calc PR F 2
C84A C -0.3561 0.4216 0.2415 0.273 Uiso 0.40 1 d P F 2
H84D H -0.3853 0.4372 0.2740 0.409 Uiso 0.40 1 calc PR F 2
H84E H -0.2719 0.4166 0.2443 0.409 Uiso 0.40 1 calc PR F 2
H84F H -0.4049 0.3541 0.2239 0.409 Uiso 0.40 1 calc PR F 2
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'
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
N3 P1 N1 116.75(11) . . ?
N3 P1 N4 108.37(11) . . ?
N1 P1 N4 104.56(11) . . ?
N3 P1 C16 112.57(10) . . ?
N1 P1 C16 108.49(11) . . ?
N4 P1 C16 105.18(11) . . ?
N1 P2 N2 117.96(11) . . ?
N1 P2 N7 105.86(11) . . ?
N2 P2 N7 107.48(12) . . ?
N1 P2 C42 108.56(11) . . ?
N2 P2 C42 112.30(11) . . ?
N7 P2 C42 103.48(12) . . ?
N3 P3 N2 116.23(10) . . ?
N3 P3 N10 107.13(10) . . ?
N2 P3 N10 108.54(11) . . ?
N3 P3 C68 111.05(11) . . ?
N2 P3 C68 110.49(11) . . ?
N10 P3 C68 102.40(10) . . ?
P2 N1 P1 118.36(12) . . ?
P2 N2 P3 119.94(13) . . ?
P1 N3 P3 122.61(13) . . ?
N5 N4 P1 116.6(2) . . ?
N6 N5 N4 173.9(3) . . ?
N8A N7 N8 104.3(4) . . ?
N8A N7 P2 134.1(3) . . ?
N8 N7 P2 119.2(3) . . ?
N9 N8 N7 173.3(6) . . ?
N7 N8A N9A 174.9(7) . . ?
N11 N10 P3 116.94(17) . . ?
N12 N11 N10 174.6(3) . . ?
C3 C4 C2 110.5(3) . . ?
C3 C4 C5 110.0(3) . . ?
C2 C4 C5 109.1(2) . . ?
C3 C4 C1 107.4(3) . . ?
C2 C4 C1 108.8(3) . . ?
C5 C4 C1 111.0(3) . . ?
C6 C5 C10 116.9(2) . . ?
C6 C5 C4 122.5(3) . . ?
C10 C5 C4 120.6(3) . . ?
C5 C6 C7 121.3(3) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C9 118.2(2) . . ?
C7 C8 C11 119.5(2) . . ?
C9 C8 C11 121.3(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C5 122.6(3) . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 C8 113.6(2) . . ?
C16 C11 C8 127.4(2) . . ?
C13 C12 C11 122.2(2) . . ?
C12 C13 C14 119.1(2) . . ?
C13 C14 C15 121.7(2) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 C17 113.5(2) . . ?
C16 C15 C17 127.3(2) . . ?
C11 C16 C15 118.7(2) . . ?
C11 C16 P1 121.70(17) . . ?
C15 C16 P1 118.86(17) . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C15 122.7(2) . . ?
C22 C17 C15 119.0(2) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C20 122.0(3) . . ?
C19 C20 C21 116.7(2) . . ?
C19 C20 C23 122.6(3) . . ?
C21 C20 C23 120.7(3) . . ?
C22 C21 C20 121.6(3) . . ?
C21 C22 C17 121.3(3) . . ?
C26 C23 C20 111.8(4) . . ?
C26 C23 C24 113.3(4) . . ?
C20 C23 C24 112.0(3) . . ?
C26 C23 C25 104.3(5) . . ?
C20 C23 C25 108.6(3) . . ?
C24 C23 C25 106.2(3) . . ?
C26 C23 C26A 15.0(10) . . ?
C20 C23 C26A 106.0(6) . . ?
C24 C23 C26A 104.8(9) . . ?
C25 C23 C26A 119.2(8) . . ?
C27A C30 C29A 113.7(8) . . ?
C27A C30 C29 137.0(7) . . ?
C29A C30 C29 38.9(5) . . ?
C27A C30 C28 65.6(7) . . ?
C29A C30 C28 138.1(5) . . ?
C29 C30 C28 110.7(5) . . ?
C27A C30 C31 110.6(6) . . ?
C29A C30 C31 108.8(4) . . ?
C29 C30 C31 110.5(4) . . ?
C28 C30 C31 110.1(4) . . ?
C27A C30 C27 45.9(7) . . ?
C29A C30 C27 70.9(6) . . ?
C29 C30 C27 106.1(5) . . ?
C28 C30 C27 108.3(5) . . ?
C31 C30 C27 111.0(4) . . ?
C27A C30 C28A 113.4(10) . . ?
C29A C30 C28A 101.1(8) . . ?
C29 C30 C28A 63.6(7) . . ?
C28 C30 C28A 51.3(8) . . ?
C31 C30 C28A 108.9(5) . . ?
C27 C30 C28A 139.8(6) . . ?
C32 C31 C36 116.9(3) . . ?
C32 C31 C30 121.5(3) . . ?
C36 C31 C30 121.5(3) . . ?
C31 C32 C33 121.7(3) . . ?
C32 C33 C34 120.7(2) . . ?
C35 C34 C33 118.1(2) . . ?
C35 C34 C37 120.9(2) . . ?
C33 C34 C37 120.7(2) . . ?
C36 C35 C34 120.6(2) . . ?
C35 C36 C31 121.8(3) . . ?
C38 C37 C42 118.6(2) . . ?
C38 C37 C34 116.8(2) . . ?
C42 C37 C34 124.5(2) . . ?
C39 C38 C37 121.2(2) . . ?
C40 C39 C38 120.3(3) . . ?
C39 C40 C41 121.0(3) . . ?
C40 C41 C42 119.3(2) . . ?
C40 C41 C43 116.7(2) . . ?
C42 C41 C43 124.0(2) . . ?
C41 C42 C37 119.3(2) . . ?
C41 C42 P2 121.68(18) . . ?
C37 C42 P2 118.59(19) . . ?
C48 C43 C44 118.0(3) . . ?
C48 C43 C41 121.3(2) . . ?
C44 C43 C41 120.7(2) . . ?
C45 C44 C43 121.0(3) . . ?
C44 C45 C46 121.3(3) . . ?
C47 C46 C45 117.7(3) . . ?
C47 C46 C49 122.8(4) . . ?
C45 C46 C49 118.8(4) . . ?
C47 C46 C49A 117.2(5) . . ?
C45 C46 C49A 121.8(5) . . ?
C49 C46 C49A 26.5(5) . . ?
C46 C47 C48 121.5(3) . . ?
C43 C48 C47 120.5(3) . . ?
C52 C49 C50 113.6(7) . . ?
C52 C49 C46 114.6(6) . . ?
C50 C49 C46 113.6(6) . . ?
C52 C49 C51 105.7(7) . . ?
C50 C49 C51 105.6(7) . . ?
C46 C49 C51 102.2(5) . . ?
C51A C49A C52A 114.5(12) . . ?
C51A C49A C46 120.4(9) . . ?
C52A C49A C46 107.1(9) . . ?
C51A C49A C50A 109.6(11) . . ?
C52A C49A C50A 106.4(11) . . ?
C46 C49A C50A 96.6(8) . . ?
C53A C56 C54A 120.6(11) . . ?
C53A C56 C54 139.5(6) . . ?
C54A C56 C54 41.4(8) . . ?
C53A C56 C55 60.5(8) . . ?
C54A C56 C55 140.7(6) . . ?
C54 C56 C55 108.9(4) . . ?
C53A C56 C57 109.5(5) . . ?
C54A C56 C57 105.9(6) . . ?
C54 C56 C57 110.7(3) . . ?
C55 C56 C57 110.0(3) . . ?
C53A C56 C53 50.8(8) . . ?
C54A C56 C53 72.0(9) . . ?
C54 C56 C53 107.1(4) . . ?
C55 C56 C53 106.8(4) . . ?
C57 C56 C53 113.2(3) . . ?
C53A C56 C55A 106.1(10) . . ?
C54A C56 C55A 104.8(10) . . ?
C54 C56 C55A 64.4(7) . . ?
C55 C56 C55A 48.0(7) . . ?
C57 C56 C55A 109.6(5) . . ?
C53 C56 C55A 136.3(6) . . ?
C58 C57 C62 116.9(3) . . ?
C58 C57 C56 121.5(3) . . ?
C62 C57 C56 121.6(3) . . ?
C57 C58 C59 122.5(3) . . ?
C60 C59 C58 119.9(3) . . ?
C59 C60 C61 118.1(2) . . ?
C59 C60 C63 121.7(2) . . ?
C61 C60 C63 120.0(2) . . ?
C62 C61 C60 121.5(3) . . ?
C61 C62 C57 121.2(3) . . ?
C64 C63 C68 118.4(2) . . ?
C64 C63 C60 115.7(2) . . ?
C68 C63 C60 125.8(2) . . ?
C65 C64 C63 121.8(3) . . ?
C64 C65 C66 119.5(2) . . ?
C65 C66 C67 121.6(3) . . ?
C66 C67 C68 119.1(3) . . ?
C66 C67 C69 115.2(2) . . ?
C68 C67 C69 125.6(2) . . ?
C67 C68 C63 119.1(2) . . ?
C67 C68 P3 119.43(19) . . ?
C63 C68 P3 120.67(18) . . ?
C74 C69 C70 116.8(3) . . ?
C74 C69 C67 121.6(2) . . ?
C70 C69 C67 120.9(2) . . ?
C71 C70 C69 121.2(3) . . ?
C70 C71 C72 121.9(3) . . ?
C71 C72 C73 116.7(3) . . ?
C71 C72 C75 122.8(3) . . ?
C73 C72 C75 120.5(3) . . ?
C74 C73 C72 121.9(3) . . ?
C73 C74 C69 121.5(3) . . ?
C76 C75 C77 105.5(5) . . ?
C76 C75 C72 110.4(5) . . ?
C77 C75 C72 112.8(3) . . ?
C76 C75 C78 110.8(7) . . ?
C77 C75 C78 107.0(4) . . ?
C72 C75 C78 110.3(3) . . ?
C76 C75 C76A 10.0(10) . . ?
C77 C75 C76A 115.2(8) . . ?
C72 C75 C76A 103.0(8) . . ?
C78 C75 C76A 108.6(9) . . ?
C79 C80 C81 137.3 . . ?
C82 C81 C80 112.2 . . ?
C81 C82 C83 116.8 . . ?
C84 C83 C82 108.3 . . ?
C79A C80A C81A 111.7 . . ?
C82A C81A C80A 104.3 . . ?
C83A C82A C81A 101.9 . . ?
C84A C83A C82A 123.9 . . ?
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 N3 1.5840(19) . ?
P1 N1 1.588(2) . ?
P1 N4 1.700(2) . ?
P1 C16 1.810(2) . ?
P2 N1 1.587(2) . ?
P2 N2 1.588(2) . ?
P2 N7 1.712(2) . ?
P2 C42 1.808(2) . ?
P3 N3 1.586(2) . ?
P3 N2 1.594(2) . ?
P3 N10 1.705(2) . ?
P3 C68 1.820(2) . ?
N4 N5 1.228(4) . ?
N5 N6 1.125(4) . ?
N7 N8A 1.119(6) . ?
N7 N8 1.141(5) . ?
N8 N9 1.130(6) . ?
N8A N9A 1.131(8) . ?
N10 N11 1.235(3) . ?
N11 N12 1.133(3) . ?
C1 C4 1.546(5) . ?
C2 C4 1.518(5) . ?
C3 C4 1.512(5) . ?
C4 C5 1.533(4) . ?
C5 C6 1.382(4) . ?
C5 C10 1.383(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.392(4) . ?
C8 C11 1.496(3) . ?
C9 C10 1.379(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.415(3) . ?
C12 C13 1.369(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.392(3) . ?
C15 C16 1.422(3) . ?
C15 C17 1.500(3) . ?
C17 C18 1.382(4) . ?
C17 C22 1.393(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.391(4) . ?
C20 C23 1.528(4) . ?
C21 C22 1.376(4) . ?
C23 C26 1.471(9) . ?
C23 C24 1.529(5) . ?
C23 C25 1.540(5) . ?
C23 C26A 1.549(16) . ?
C27 C30 1.572(8) . ?
C28 C30 1.523(7) . ?
C29 C30 1.490(8) . ?
C27A C30 1.486(13) . ?
C28A C30 1.648(13) . ?
C29A C30 1.486(11) . ?
C30 C31 1.526(4) . ?
C31 C32 1.379(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.387(3) . ?
C34 C35 1.386(3) . ?
C34 C37 1.483(4) . ?
C35 C36 1.375(4) . ?
C37 C38 1.397(3) . ?
C37 C42 1.420(3) . ?
C38 C39 1.371(4) . ?
C39 C40 1.370(4) . ?
C40 C41 1.394(4) . ?
C41 C42 1.407(4) . ?
C41 C43 1.492(4) . ?
C43 C48 1.385(4) . ?
C43 C44 1.390(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.383(5) . ?
C46 C47 1.383(5) . ?
C46 C49 1.571(7) . ?
C46 C49A 1.588(11) . ?
C47 C48 1.391(4) . ?
C49 C52 1.516(11) . ?
C49 C50 1.530(10) . ?
C49 C51 1.584(11) . ?
C53 C56 1.567(7) . ?
C54 C56 1.503(6) . ?
C55 C56 1.524(6) . ?
C49A C51A 1.442(18) . ?
C49A C52A 1.537(18) . ?
C49A C50A 1.593(19) . ?
C53A C56 1.376(12) . ?
C54A C56 1.452(13) . ?
C55A C56 1.593(14) . ?
C56 C57 1.538(4) . ?
C57 C58 1.379(4) . ?
C57 C62 1.391(4) . ?
C58 C59 1.393(4) . ?
C59 C60 1.383(4) . ?
C60 C61 1.385(4) . ?
C60 C63 1.487(4) . ?
C61 C62 1.379(4) . ?
C63 C64 1.406(3) . ?
C63 C68 1.417(4) . ?
C64 C65 1.369(4) . ?
C65 C66 1.373(4) . ?
C66 C67 1.393(4) . ?
C67 C68 1.416(3) . ?
C67 C69 1.494(4) . ?
C69 C74 1.391(4) . ?
C69 C70 1.398(4) . ?
C70 C71 1.378(4) . ?
C71 C72 1.386(5) . ?
C72 C73 1.389(4) . ?
C72 C75 1.530(5) . ?
C73 C74 1.374(4) . ?
C75 C76 1.488(10) . ?
C75 C77 1.516(6) . ?
C75 C78 1.540(6) . ?
C75 C76A 1.64(2) . ?
C79 C80 1.3847 . ?
C80 C81 1.5318 . ?
C81 C82 1.4653 . ?
C82 C83 1.5715 . ?
C83 C84 1.5581 . ?
C79A C80A 1.4769 . ?
C80A C81A 1.5928 . ?
C81A C82A 1.5719 . ?
C82A C83A 1.5471 . ?
C83A C84A 1.4303 . ?
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
N2 P2 N1 P1 31.79(17) . . . . ?
N7 P2 N1 P1 -88.51(15) . . . . ?
C42 P2 N1 P1 160.94(12) . . . . ?
N3 P1 N1 P2 -19.51(17) . . . . ?
N4 P1 N1 P2 -139.22(13) . . . . ?
C16 P1 N1 P2 108.94(13) . . . . ?
N1 P2 N2 P3 -18.16(18) . . . . ?
N7 P2 N2 P3 101.28(16) . . . . ?
C42 P2 N2 P3 -145.55(13) . . . . ?
N3 P3 N2 P2 -6.76(18) . . . . ?
N10 P3 N2 P2 -127.52(13) . . . . ?
C68 P3 N2 P2 120.94(14) . . . . ?
N1 P1 N3 P3 -6.39(18) . . . . ?
N4 P1 N3 P3 111.26(15) . . . . ?
C16 P1 N3 P3 -132.85(14) . . . . ?
N2 P3 N3 P1 19.48(18) . . . . ?
N10 P3 N3 P1 140.99(13) . . . . ?
C68 P3 N3 P1 -107.94(15) . . . . ?
N3 P1 N4 N5 77.7(2) . . . . ?
N1 P1 N4 N5 -157.07(19) . . . . ?
C16 P1 N4 N5 -42.9(2) . . . . ?
P1 N4 N5 N6 161(3) . . . . ?
N1 P2 N7 N8A 135.9(5) . . . . ?
N2 P2 N7 N8A 9.0(5) . . . . ?
C42 P2 N7 N8A -110.0(5) . . . . ?
N1 P2 N7 N8 -23.6(3) . . . . ?
N2 P2 N7 N8 -150.5(3) . . . . ?
C42 P2 N7 N8 90.5(3) . . . . ?
N8A N7 N8 N9 39(5) . . . . ?
P2 N7 N8 N9 -156(5) . . . . ?
N8 N7 N8A N9A 69(8) . . . . ?
P2 N7 N8A N9A -92(8) . . . . ?
N3 P3 N10 N11 -120.84(19) . . . . ?
N2 P3 N10 N11 5.4(2) . . . . ?
C68 P3 N10 N11 122.25(19) . . . . ?
P3 N10 N11 N12 -172(3) . . . . ?
C3 C4 C5 C6 124.8(3) . . . . ?
C2 C4 C5 C6 -113.8(3) . . . . ?
C1 C4 C5 C6 6.1(4) . . . . ?
C3 C4 C5 C10 -55.5(4) . . . . ?
C2 C4 C5 C10 66.0(4) . . . . ?
C1 C4 C5 C10 -174.2(3) . . . . ?
C10 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 C7 -178.7(2) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C11 169.1(2) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C11 C8 C9 C10 -168.7(2) . . . . ?
C8 C9 C10 C5 0.5(4) . . . . ?
C6 C5 C10 C9 -1.3(4) . . . . ?
C4 C5 C10 C9 178.9(2) . . . . ?
C7 C8 C11 C12 -62.4(3) . . . . ?
C9 C8 C11 C12 106.1(3) . . . . ?
C7 C8 C11 C16 119.3(3) . . . . ?
C9 C8 C11 C16 -72.2(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
C8 C11 C12 C13 -176.5(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C13 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C13 C14 C15 C17 -177.0(3) . . . . ?
C12 C11 C16 C15 -3.3(4) . . . . ?
C8 C11 C16 C15 175.0(2) . . . . ?
C12 C11 C16 P1 166.7(2) . . . . ?
C8 C11 C16 P1 -15.0(4) . . . . ?
C14 C15 C16 C11 1.4(4) . . . . ?
C17 C15 C16 C11 -179.9(2) . . . . ?
C14 C15 C16 P1 -168.8(2) . . . . ?
C17 C15 C16 P1 9.9(4) . . . . ?
N3 P1 C16 C11 26.6(2) . . . . ?
N1 P1 C16 C11 -104.2(2) . . . . ?
N4 P1 C16 C11 144.3(2) . . . . ?
N3 P1 C16 C15 -163.49(19) . . . . ?
N1 P1 C16 C15 65.7(2) . . . . ?
N4 P1 C16 C15 -45.7(2) . . . . ?
C14 C15 C17 C18 103.5(3) . . . . ?
C16 C15 C17 C18 -75.2(3) . . . . ?
C14 C15 C17 C22 -66.9(3) . . . . ?
C16 C15 C17 C22 114.4(3) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
C15 C17 C18 C19 -170.1(2) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C20 C23 178.0(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C23 C20 C21 C22 -176.8(3) . . . . ?
C20 C21 C22 C17 -1.9(4) . . . . ?
C18 C17 C22 C21 0.9(4) . . . . ?
C15 C17 C22 C21 171.7(2) . . . . ?
C19 C20 C23 C26 121.7(5) . . . . ?
C21 C20 C23 C26 -60.2(5) . . . . ?
C19 C20 C23 C24 -6.7(4) . . . . ?
C21 C20 C23 C24 171.4(3) . . . . ?
C19 C20 C23 C25 -123.7(3) . . . . ?
C21 C20 C23 C25 54.4(4) . . . . ?
C19 C20 C23 C26A 107.0(10) . . . . ?
C21 C20 C23 C26A -74.8(10) . . . . ?
C27A C30 C31 C32 -62.5(8) . . . . ?
C29A C30 C31 C32 63.0(6) . . . . ?
C29 C30 C31 C32 104.3(4) . . . . ?
C28 C30 C31 C32 -133.1(4) . . . . ?
C27 C30 C31 C32 -13.2(6) . . . . ?
C28A C30 C31 C32 172.3(8) . . . . ?
C27A C30 C31 C36 116.2(8) . . . . ?
C29A C30 C31 C36 -118.3(6) . . . . ?
C29 C30 C31 C36 -76.9(5) . . . . ?
C28 C30 C31 C36 45.7(5) . . . . ?
C27 C30 C31 C36 165.6(5) . . . . ?
C28A C30 C31 C36 -8.9(9) . . . . ?
C36 C31 C32 C33 -2.8(4) . . . . ?
C30 C31 C32 C33 176.0(3) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 2.9(4) . . . . ?
C32 C33 C34 C37 -170.5(2) . . . . ?
C33 C34 C35 C36 -2.2(4) . . . . ?
C37 C34 C35 C36 171.1(2) . . . . ?
C34 C35 C36 C31 -0.9(4) . . . . ?
C32 C31 C36 C35 3.4(4) . . . . ?
C30 C31 C36 C35 -175.4(3) . . . . ?
C35 C34 C37 C38 -50.5(3) . . . . ?
C33 C34 C37 C38 122.7(3) . . . . ?
C35 C34 C37 C42 134.1(2) . . . . ?
C33 C34 C37 C42 -52.7(3) . . . . ?
C42 C37 C38 C39 1.0(4) . . . . ?
C34 C37 C38 C39 -174.7(2) . . . . ?
C37 C38 C39 C40 3.6(4) . . . . ?
C38 C39 C40 C41 -3.6(4) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C39 C40 C41 C43 177.6(3) . . . . ?
C40 C41 C42 C37 5.3(3) . . . . ?
C43 C41 C42 C37 -173.0(2) . . . . ?
C40 C41 C42 P2 -167.1(2) . . . . ?
C43 C41 C42 P2 14.6(3) . . . . ?
C38 C37 C42 C41 -5.3(3) . . . . ?
C34 C37 C42 C41 170.0(2) . . . . ?
C38 C37 C42 P2 167.28(18) . . . . ?
C34 C37 C42 P2 -17.4(3) . . . . ?
N1 P2 C42 C41 142.45(19) . . . . ?
N2 P2 C42 C41 -85.3(2) . . . . ?
N7 P2 C42 C41 30.3(2) . . . . ?
N1 P2 C42 C37 -30.0(2) . . . . ?
N2 P2 C42 C37 102.29(19) . . . . ?
N7 P2 C42 C37 -142.10(18) . . . . ?
C40 C41 C43 C48 -124.8(3) . . . . ?
C42 C41 C43 C48 53.6(4) . . . . ?
C40 C41 C43 C44 52.4(4) . . . . ?
C42 C41 C43 C44 -129.3(3) . . . . ?
C48 C43 C44 C45 -1.1(5) . . . . ?
C41 C43 C44 C45 -178.3(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C44 C45 C46 C49 170.6(5) . . . . ?
C44 C45 C46 C49A -158.8(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C49 C46 C47 C48 -169.9(5) . . . . ?
C49A C46 C47 C48 160.1(6) . . . . ?
C44 C43 C48 C47 1.4(5) . . . . ?
C41 C43 C48 C47 178.6(3) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C47 C46 C49 C52 125.8(6) . . . . ?
C45 C46 C49 C52 -44.3(8) . . . . ?
C49A C46 C49 C52 -148.5(15) . . . . ?
C47 C46 C49 C50 -7.0(9) . . . . ?
C45 C46 C49 C50 -177.1(6) . . . . ?
C49A C46 C49 C50 78.6(13) . . . . ?
C47 C46 C49 C51 -120.3(6) . . . . ?
C45 C46 C49 C51 69.6(7) . . . . ?
C49A C46 C49 C51 -34.6(11) . . . . ?
C47 C46 C49A C51A -54.1(12) . . . . ?
C45 C46 C49A C51A 104.9(11) . . . . ?
C49 C46 C49A C51A -163.7(19) . . . . ?
C47 C46 C49A C52A 172.8(9) . . . . ?
C45 C46 C49A C52A -28.3(13) . . . . ?
C49 C46 C49A C52A 63.2(14) . . . . ?
C47 C46 C49A C50A 63.3(9) . . . . ?
C45 C46 C49A C50A -137.7(7) . . . . ?
C49 C46 C49A C50A -46.3(11) . . . . ?
C53A C56 C57 C58 -123.7(9) . . . . ?
C54A C56 C57 C58 104.8(9) . . . . ?
C54 C56 C57 C58 61.3(5) . . . . ?
C55 C56 C57 C58 -59.0(4) . . . . ?
C53 C56 C57 C58 -178.4(4) . . . . ?
C55A C56 C57 C58 -7.8(8) . . . . ?
C53A C56 C57 C62 56.9(9) . . . . ?
C54A C56 C57 C62 -74.6(9) . . . . ?
C54 C56 C57 C62 -118.0(4) . . . . ?
C55 C56 C57 C62 121.6(4) . . . . ?
C53 C56 C57 C62 2.2(5) . . . . ?
C55A C56 C57 C62 172.8(7) . . . . ?
C62 C57 C58 C59 1.3(4) . . . . ?
C56 C57 C58 C59 -178.1(2) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C58 C59 C60 C63 -175.7(2) . . . . ?
C59 C60 C61 C62 1.1(4) . . . . ?
C63 C60 C61 C62 176.3(2) . . . . ?
C60 C61 C62 C57 -0.5(4) . . . . ?
C58 C57 C62 C61 -0.7(4) . . . . ?
C56 C57 C62 C61 178.7(2) . . . . ?
C59 C60 C63 C64 126.4(3) . . . . ?
C61 C60 C63 C64 -48.7(3) . . . . ?
C59 C60 C63 C68 -51.0(4) . . . . ?
C61 C60 C63 C68 134.0(3) . . . . ?
C68 C63 C64 C65 -0.2(4) . . . . ?
C60 C63 C64 C65 -177.8(3) . . . . ?
C63 C64 C65 C66 3.7(4) . . . . ?
C64 C65 C66 C67 -1.6(4) . . . . ?
C65 C66 C67 C68 -3.9(4) . . . . ?
C65 C66 C67 C69 172.5(3) . . . . ?
C66 C67 C68 C63 7.2(4) . . . . ?
C69 C67 C68 C63 -168.8(2) . . . . ?
C66 C67 C68 P3 -162.6(2) . . . . ?
C69 C67 C68 P3 21.4(3) . . . . ?
C64 C63 C68 C67 -5.2(3) . . . . ?
C60 C63 C68 C67 172.1(2) . . . . ?
C64 C63 C68 P3 164.47(19) . . . . ?
C60 C63 C68 P3 -18.3(3) . . . . ?
N3 P3 C68 C67 151.53(19) . . . . ?
N2 P3 C68 C67 21.0(2) . . . . ?
N10 P3 C68 C67 -94.4(2) . . . . ?
N3 P3 C68 C63 -18.1(2) . . . . ?
N2 P3 C68 C63 -148.62(19) . . . . ?
N10 P3 C68 C63 95.9(2) . . . . ?
C66 C67 C69 C74 54.2(3) . . . . ?
C68 C67 C69 C74 -129.7(3) . . . . ?
C66 C67 C69 C70 -116.1(3) . . . . ?
C68 C67 C69 C70 60.1(4) . . . . ?
C74 C69 C70 C71 -0.8(4) . . . . ?
C67 C69 C70 C71 169.9(2) . . . . ?
C69 C70 C71 C72 -0.2(4) . . . . ?
C70 C71 C72 C73 1.0(4) . . . . ?
C70 C71 C72 C75 -175.7(3) . . . . ?
C71 C72 C73 C74 -0.9(4) . . . . ?
C75 C72 C73 C74 175.9(3) . . . . ?
C72 C73 C74 C69 -0.1(4) . . . . ?
C70 C69 C74 C73 0.9(4) . . . . ?
C67 C69 C74 C73 -169.7(2) . . . . ?
C71 C72 C75 C76 105.6(6) . . . . ?
C73 C72 C75 C76 -71.0(7) . . . . ?
C71 C72 C75 C77 -12.1(5) . . . . ?
C73 C72 C75 C77 171.3(3) . . . . ?
C71 C72 C75 C78 -131.6(4) . . . . ?
C73 C72 C75 C78 51.8(5) . . . . ?
C71 C72 C75 C76A 112.7(10) . . . . ?
C73 C72 C75 C76A -64.0(10) . . . . ?
C79 C80 C81 C82 9.4 . . . . ?
C80 C81 C82 C83 171.9 . . . . ?
C81 C82 C83 C84 -168.3 . . . . ?
C79A C80A C81A C82A 166.5 . . . . ?
C80A C81A C82A C83A 157.6 . . . . ?
C81A C82A C83A C84A -104.6 . . . . ?
