#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/28/1502841.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_1502841
loop_
_publ_author_name
'Dydio, Paweł'
'Zieliński, Tomasz'
'Jurczak, Janusz'
_publ_section_title
;
 7,7'-Diureido-2,2'-diindolylmethanes: anion receptors effective in a
 highly competitive solvent, methanol.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1076
_journal_page_last               1078
_journal_paper_doi               10.1021/ol1000395
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C118 H179 N15 O12 P2'
_chemical_formula_weight         2061.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 93.657(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2601(7)
_cell_length_b                   12.6607(4)
_cell_length_c                   24.7388(8)
_cell_measurement_temperature    100(2)
_cell_volume                     5707.6(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'Dimanod 2.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KM4 CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59185
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10091
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                6015
_reflns_number_total             10091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1000395_si_003.cif
_cod_data_source_block           p384tbap
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1502841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60217(10) -0.21461(14) 0.44448(7) 0.0444(5) Uani 1 1 d . . .
O2 O 0.57868(10) 0.43641(14) 0.37746(7) 0.0443(5) Uani 1 1 d . . .
N1 N 0.62169(11) -0.12446(17) 0.36646(8) 0.0288(5) Uani 1 1 d . . .
N2 N 0.68758(12) -0.08169(17) 0.44537(8) 0.0294(5) Uani 1 1 d . . .
N3 N 0.81557(11) 0.04587(15) 0.48537(9) 0.0287(5) Uani 1 1 d . . .
N4 N 0.81866(11) 0.28366(16) 0.44853(8) 0.0292(5) Uani 1 1 d . . .
N5 N 0.69382(13) 0.36415(17) 0.37760(9) 0.0377(6) Uani 1 1 d . . .
N6 N 0.60313(13) 0.30174(17) 0.31880(8) 0.0377(6) Uani 1 1 d . . .
C1 C 0.54926(14) -0.1314(2) 0.28267(10) 0.0363(6) Uani 1 1 d . . .
H1 H 0.5629 -0.0602 0.2764 0.044 Uiso 1 1 calc R . .
C2 C 0.50522(15) -0.1844(2) 0.24435(11) 0.0468(7) Uani 1 1 d . . .
H2 H 0.4889 -0.1495 0.2118 0.056 Uiso 1 1 calc R . .
C3 C 0.48446(15) -0.2877(2) 0.25267(12) 0.0482(8) Uani 1 1 d . . .
H3 H 0.4538 -0.3236 0.2262 0.058 Uiso 1 1 calc R . .
C4 C 0.50867(14) -0.3380(2) 0.29987(11) 0.0406(7) Uani 1 1 d . . .
H4 H 0.4944 -0.4090 0.3058 0.049 Uiso 1 1 calc R . .
C5 C 0.55348(13) -0.2866(2) 0.33869(10) 0.0324(6) Uani 1 1 d . . .
H5 H 0.5703 -0.3226 0.3708 0.039 Uiso 1 1 calc R . .
C6 C 0.57396(13) -0.18181(19) 0.33062(9) 0.0286(6) Uani 1 1 d . . .
C7 C 0.63496(14) -0.14520(19) 0.42065(10) 0.0302(6) Uani 1 1 d . . .
C8 C 0.71854(13) -0.09105(18) 0.49903(9) 0.0265(5) Uani 1 1 d . . .
C9 C 0.69399(14) -0.15888(18) 0.53798(9) 0.0314(6) Uani 1 1 d . . .
H9 H 0.6531 -0.2034 0.5291 0.038 Uiso 1 1 calc R . .
C10 C 0.72883(15) -0.1628(2) 0.59064(10) 0.0368(7) Uani 1 1 d . . .
H10 H 0.7115 -0.2116 0.6161 0.044 Uiso 1 1 calc R . .
C11 C 0.78668(15) -0.0988(2) 0.60624(10) 0.0359(6) Uani 1 1 d . . .
H11 H 0.8088 -0.1019 0.6420 0.043 Uiso 1 1 calc R . .
C12 C 0.81262(14) -0.02807(19) 0.56787(9) 0.0304(6) Uani 1 1 d . . .
C13 C 0.77902(13) -0.02729(18) 0.51488(9) 0.0270(6) Uani 1 1 d . . .
C14 C 0.87020(13) 0.09262(19) 0.51861(10) 0.0303(6) Uani 1 1 d . . .
C15 C 0.86943(14) 0.04945(19) 0.56947(9) 0.0325(6) Uani 1 1 d . . .
C16 C 0.91737(16) 0.0775(2) 0.61923(10) 0.0449(7) Uani 1 1 d . . .
H16A H 0.9524 0.0203 0.6275 0.067 Uiso 1 1 calc R . .
H16B H 0.8867 0.0877 0.6499 0.067 Uiso 1 1 calc R . .
H16C H 0.9441 0.1429 0.6126 0.067 Uiso 1 1 calc R . .
C17 C 0.91887(14) 0.17633(19) 0.49699(10) 0.0345(6) Uani 1 1 d . . .
H17 H 0.9568 0.1920 0.5269 0.041 Uiso 1 1 calc R . .
C18 C 0.96140(15) 0.1382(2) 0.44884(11) 0.0415(7) Uani 1 1 d . . .
H18A H 0.9785 0.0649 0.4557 0.050 Uiso 1 1 calc R . .
H18B H 0.9282 0.1380 0.4156 0.050 Uiso 1 1 calc R . .
C19 C 1.02697(17) 0.2083(2) 0.44001(14) 0.0604(9) Uani 1 1 d . . .
H19A H 1.0106 0.2817 0.4355 0.091 Uiso 1 1 calc R . .
H19B H 1.0503 0.1854 0.4074 0.091 Uiso 1 1 calc R . .
H19C H 1.0624 0.2032 0.4714 0.091 Uiso 1 1 calc R . .
C20 C 0.95149(16) 0.4064(2) 0.55041(11) 0.0498(8) Uani 1 1 d . . .
H20A H 0.9569 0.3516 0.5784 0.075 Uiso 1 1 calc R . .
H20B H 0.9394 0.4738 0.5671 0.075 Uiso 1 1 calc R . .
H20C H 0.9976 0.4135 0.5325 0.075 Uiso 1 1 calc R . .
C21 C 0.89074(14) 0.3757(2) 0.50908(10) 0.0349(6) Uani 1 1 d . . .
C22 C 0.87843(13) 0.27871(19) 0.48570(9) 0.0305(6) Uani 1 1 d . . .
C23 C 0.79096(14) 0.38536(18) 0.44770(9) 0.0301(6) Uani 1 1 d . . .
C24 C 0.83478(14) 0.44493(19) 0.48562(10) 0.0336(6) Uani 1 1 d . . .
C25 C 0.81612(16) 0.5517(2) 0.49416(10) 0.0391(7) Uani 1 1 d . . .
H25 H 0.8444 0.5940 0.5194 0.047 Uiso 1 1 calc R . .
C26 C 0.75611(16) 0.5928(2) 0.46519(10) 0.0397(7) Uani 1 1 d . . .
H26 H 0.7423 0.6638 0.4716 0.048 Uiso 1 1 calc R . .
C27 C 0.71462(15) 0.53339(19) 0.42658(10) 0.0384(7) Uani 1 1 d . . .
H27 H 0.6744 0.5654 0.4066 0.046 Uiso 1 1 calc R . .
C28 C 0.73146(14) 0.42842(19) 0.41715(10) 0.0323(6) Uani 1 1 d . . .
C29 C 0.62130(16) 0.3729(2) 0.35939(10) 0.0362(6) Uani 1 1 d . A .
C30A C 0.53386(16) 0.2812(2) 0.29344(10) 0.0430(10) Uani 0.230(7) 1 d PD A 1
C31A C 0.4736(5) 0.3473(9) 0.2998(6) 0.055(9) Uani 0.230(7) 1 d PD A 1
H31A H 0.4739 0.3939 0.3300 0.066 Uiso 0.230(7) 1 calc PR A 1
C32A C 0.4130(5) 0.3457(9) 0.2626(5) 0.046(4) Uani 0.230(7) 1 d PD A 1
H32A H 0.3729 0.3915 0.2678 0.055 Uiso 0.230(7) 1 calc PR A 1
C33A C 0.4100(7) 0.2783(9) 0.2179(5) 0.056(4) Uani 0.230(7) 1 d PD A 1
H33A H 0.3684 0.2771 0.1928 0.067 Uiso 0.230(7) 1 calc PR A 1
C34A C 0.4692(8) 0.2139(9) 0.2114(4) 0.054(5) Uani 0.230(7) 1 d PD A 1
H34A H 0.4687 0.1679 0.1811 0.064 Uiso 0.230(7) 1 calc PR A 1
C35A C 0.5299(9) 0.2144(9) 0.2482(4) 0.093(14) Uani 0.230(7) 1 d PD A 1
H35A H 0.5698 0.1684 0.2425 0.111 Uiso 0.230(7) 1 calc PR A 1
C30B C 0.53386(16) 0.2812(2) 0.29344(10) 0.0430(10) Uani 0.77 1 d PD A 2
C31B C 0.4693(2) 0.3329(4) 0.30581(18) 0.048(2) Uani 0.770(7) 1 d PD A 2
H31B H 0.4710 0.3888 0.3315 0.057 Uiso 0.770(7) 1 calc PR A 2
C32B C 0.4027(2) 0.3020(4) 0.28020(17) 0.0532(14) Uani 0.770(7) 1 d PD A 2
H32B H 0.3590 0.3373 0.2888 0.064 Uiso 0.770(7) 1 calc PR A 2
C33B C 0.3985(2) 0.2210(4) 0.24245(18) 0.0598(14) Uani 0.770(7) 1 d PD A 2
H33B H 0.3526 0.2013 0.2251 0.072 Uiso 0.770(7) 1 calc PR A 2
C34B C 0.4617(3) 0.1697(4) 0.23055(19) 0.0576(15) Uani 0.770(7) 1 d PD A 2
H34B H 0.4593 0.1134 0.2051 0.069 Uiso 0.770(7) 1 calc PR A 2
C35B C 0.5294(3) 0.1991(4) 0.25521(19) 0.049(2) Uani 0.770(7) 1 d PD A 2
H35B H 0.5727 0.1635 0.2461 0.059 Uiso 0.770(7) 1 calc PR A 2
H1N H 0.6442(14) -0.071(2) 0.3546(10) 0.038(8) Uiso 1 1 d . . .
H2N H 0.7038(13) -0.037(2) 0.4281(10) 0.029(8) Uiso 1 1 d . . .
H3N H 0.8050(12) 0.0623(18) 0.4523(10) 0.024(7) Uiso 1 1 d . . .
H4N H 0.7995(13) 0.2325(19) 0.4263(10) 0.030(7) Uiso 1 1 d . . .
H5N H 0.7189(14) 0.314(2) 0.3633(10) 0.034(7) Uiso 1 1 d . . .
H6N H 0.6428(18) 0.259(2) 0.3082(12) 0.072(10) Uiso 1 1 d . . .
P1 P 0.75380(4) 0.09498(5) 0.32444(2) 0.02927(18) Uani 1 1 d . . .
O3 O 0.69159(9) 0.02519(13) 0.30297(6) 0.0352(4) Uani 1 1 d . . .
O4 O 0.82850(10) 0.05077(13) 0.30434(7) 0.0375(4) Uani 1 1 d . . .
O5 O 0.76106(9) 0.10303(13) 0.38536(6) 0.0355(4) Uani 1 1 d . . .
O6 O 0.74411(10) 0.20814(12) 0.29999(6) 0.0333(4) Uani 1 1 d D . .
H4O H 0.8163(17) 0.033(3) 0.2676(14) 0.079(11) Uiso 1 1 d . . .
H6O H 0.746(7) 0.209(4) 0.2620(14) 0.10(2) Uiso 0.50 1 d PD . .
N7 N 0.35688(14) 0.7468(2) 0.42864(12) 0.0712(9) Uani 1 1 d D . .
C36A C 0.3572(3) 0.7939(4) 0.4871(2) 0.0609(15) Uani 0.70 1 d PDU B 3
H36A H 0.3202 0.8511 0.4869 0.073 Uiso 0.70 1 calc PR B 3
H36B H 0.3411 0.7379 0.5117 0.073 Uiso 0.70 1 calc PR B 3
C37A C 0.4306(3) 0.8385(5) 0.5112(2) 0.0838(18) Uani 0.70 1 d PDU B 3
H37A H 0.4707 0.7908 0.5016 0.101 Uiso 0.70 1 calc PR B 3
H37B H 0.4391 0.9081 0.4945 0.101 Uiso 0.70 1 calc PR B 3
C38A C 0.4339(5) 0.8508(5) 0.5694(2) 0.0538(18) Uani 0.70 1 d PDU B 3
H38A H 0.4312 0.7796 0.5857 0.065 Uiso 0.70 1 calc PR B 3
H38B H 0.3894 0.8897 0.5789 0.065 Uiso 0.70 1 calc PR B 3
C39A C 0.5011(3) 0.9077(4) 0.5966(2) 0.0755(17) Uani 0.70 1 d P B 3
H39A H 0.5461 0.8778 0.5833 0.113 Uiso 0.70 1 calc PR B 3
H39B H 0.5016 0.8983 0.6360 0.113 Uiso 0.70 1 calc PR B 3
H39C H 0.4985 0.9832 0.5880 0.113 Uiso 0.70 1 calc PR B 3
C36B C 0.3673(7) 0.8216(10) 0.4724(5) 0.063(3) Uani 0.30 1 d PDU B 4
H36C H 0.3525 0.7914 0.5070 0.076 Uiso 0.30 1 calc PR B 4
H36D H 0.3395 0.8875 0.4646 0.076 Uiso 0.30 1 calc PR B 4
C37B C 0.4489(5) 0.8406(8) 0.4739(5) 0.058(3) Uani 0.30 1 d PD B 4
H37C H 0.4768 0.7738 0.4787 0.070 Uiso 0.30 1 calc PR B 4
H37D H 0.4632 0.8763 0.4405 0.070 Uiso 0.30 1 calc PR B 4
C38B C 0.4605(7) 0.9109(10) 0.5224(4) 0.075(4) Uani 0.30 1 d PD B 4
H38C H 0.5131 0.9301 0.5247 0.090 Uiso 0.30 1 calc PR B 4
H38D H 0.4331 0.9768 0.5135 0.090 Uiso 0.30 1 calc PR B 4
C39B C 0.4428(15) 0.8824(16) 0.5776(6) 0.0538(18) Uani 0.30 1 d PD B 4
H39D H 0.4505 0.9438 0.6014 0.081 Uiso 0.30 1 calc PR B 4
H39E H 0.4747 0.8245 0.5908 0.081 Uiso 0.30 1 calc PR B 4
H39F H 0.3914 0.8600 0.5773 0.081 Uiso 0.30 1 calc PR B 4
C40A C 0.4023(11) 0.8285(12) 0.4016(6) 0.046(4) Uani 0.283(9) 1 d PD B 5
H40A H 0.4522 0.8272 0.4197 0.056 Uiso 0.283(9) 1 calc PR B 5
H40B H 0.4068 0.8060 0.3636 0.056 Uiso 0.283(9) 1 calc PR B 5
C41A C 0.3759(8) 0.9413(9) 0.4008(5) 0.049(4) Uani 0.283(9) 1 d PD B 5
H41A H 0.3948 0.9777 0.4342 0.059 Uiso 0.283(9) 1 calc PR B 5
H41B H 0.3216 0.9427 0.3996 0.059 Uiso 0.283(9) 1 calc PR B 5
C42A C 0.4027(9) 0.9994(11) 0.3509(5) 0.064(4) Uani 0.283(9) 1 d PDU B 5
H42A H 0.4562 0.9884 0.3492 0.077 Uiso 0.283(9) 1 calc PR B 5
H42B H 0.3939 1.0762 0.3547 0.077 Uiso 0.283(9) 1 calc PR B 5
C43A C 0.3626(17) 0.959(3) 0.2978(10) 0.074(10) Uani 0.283(9) 1 d PDU B 5
H43A H 0.3658 0.8822 0.2962 0.111 Uiso 0.283(9) 1 calc PR B 5
H43B H 0.3857 0.9899 0.2667 0.111 Uiso 0.283(9) 1 calc PR B 5
H43C H 0.3109 0.9807 0.2968 0.111 Uiso 0.283(9) 1 calc PR B 5
C40B C 0.3803(5) 0.8113(6) 0.3780(4) 0.088(3) Uani 0.717(9) 1 d PDU B 6
H40C H 0.4330 0.8294 0.3835 0.105 Uiso 0.717(9) 1 calc PR B 6
H40D H 0.3744 0.7655 0.3455 0.105 Uiso 0.717(9) 1 calc PR B 6
C41B C 0.3376(4) 0.9109(4) 0.3672(4) 0.082(2) Uani 0.466(6) 1 d PDU B 6
H41C H 0.3468 0.9599 0.3981 0.098 Uiso 0.717(9) 1 calc PR B 6
H41D H 0.2845 0.8942 0.3643 0.098 Uiso 0.717(9) 1 calc PR B 6
C42B C 0.3584(7) 0.9652(11) 0.3152(5) 0.096(5) Uani 0.466(6) 1 d PD B 6
H42C H 0.3389 1.0381 0.3138 0.115 Uiso 0.466(6) 1 calc PR B 6
H42D H 0.4125 0.9687 0.3144 0.115 Uiso 0.466(6) 1 calc PR B 6
C43B C 0.3289(5) 0.9071(7) 0.2709(3) 0.064(2) Uani 0.466(6) 1 d PD B 6
H43D H 0.3420 0.9410 0.2372 0.095 Uiso 0.466(6) 1 calc PR B 6
H43E H 0.2754 0.9045 0.2719 0.095 Uiso 0.466(6) 1 calc PR B 6
H43F H 0.3487 0.8351 0.2725 0.095 Uiso 0.466(6) 1 calc PR B 6
C41C C 0.3376(4) 0.9109(4) 0.3672(4) 0.082(2) Uani 0.251(3) 1 d P B 7
C42C C 0.3584(7) 0.9652(11) 0.3152(5) 0.096(5) Uani 0.251(3) 1 d PD B 7
H42E H 0.3615 0.9061 0.2893 0.115 Uiso 0.251(3) 1 calc PR B 7
H42F H 0.4098 0.9875 0.3238 0.115 Uiso 0.251(3) 1 calc PR B 7
C43C C 0.3245(8) 1.0600(10) 0.2784(5) 0.066(4) Uani 0.251(3) 1 d PD B 7
H43G H 0.3548 1.0715 0.2477 0.100 Uiso 0.251(3) 1 calc PR B 7
H43H H 0.3235 1.1247 0.3002 0.100 Uiso 0.251(3) 1 calc PR B 7
H43I H 0.2744 1.0418 0.2650 0.100 Uiso 0.251(3) 1 calc PR B 7
C44 C 0.27823(18) 0.7200(3) 0.41529(14) 0.0715(10) Uani 1 1 d . B .
H44A H 0.2487 0.7855 0.4155 0.086 Uiso 1 1 calc R . .
H44B H 0.2610 0.6727 0.4437 0.086 Uiso 1 1 calc R . .
C45 C 0.2650(3) 0.6658(4) 0.35984(18) 0.1156(17) Uani 1 1 d . . .
H45A H 0.2663 0.7195 0.3309 0.139 Uiso 1 1 calc R B .
H45B H 0.3049 0.6144 0.3548 0.139 Uiso 1 1 calc R . .
C46 C 0.1935(2) 0.6101(6) 0.35485(18) 0.139(2) Uani 1 1 d . B .
H46A H 0.1546 0.6638 0.3577 0.167 Uiso 1 1 calc R . .
H46B H 0.1914 0.5629 0.3866 0.167 Uiso 1 1 calc R . .
C47 C 0.1741(3) 0.5457(5) 0.3055(2) 0.158(2) Uani 1 1 d . . .
H47A H 0.1751 0.5906 0.2732 0.236 Uiso 1 1 calc R B .
H47B H 0.1249 0.5160 0.3078 0.236 Uiso 1 1 calc R . .
H47C H 0.2097 0.4882 0.3030 0.236 Uiso 1 1 calc R . .
C48 C 0.40550(17) 0.6487(2) 0.43232(14) 0.0631(10) Uani 1 1 d . B .
H48A H 0.4015 0.6125 0.3968 0.076 Uiso 1 1 calc R . .
H48B H 0.4571 0.6717 0.4389 0.076 Uiso 1 1 calc R . .
C49 C 0.38895(17) 0.5707(2) 0.47480(12) 0.0492(8) Uani 1 1 d . . .
H49A H 0.3352 0.5665 0.4775 0.059 Uiso 1 1 calc R B .
H49B H 0.4112 0.5948 0.5102 0.059 Uiso 1 1 calc R . .
C50 C 0.41875(16) 0.4611(2) 0.46189(12) 0.0476(7) Uani 1 1 d . B .
H50A H 0.4696 0.4684 0.4506 0.057 Uiso 1 1 calc R . .
H50B H 0.4205 0.4174 0.4951 0.057 Uiso 1 1 calc R . .
C51 C 0.37328(17) 0.4056(2) 0.41807(12) 0.0543(8) Uani 1 1 d . . .
H51A H 0.3231 0.3971 0.4292 0.081 Uiso 1 1 calc R B .
H51B H 0.3945 0.3360 0.4116 0.081 Uiso 1 1 calc R . .
H51C H 0.3725 0.4474 0.3847 0.081 Uiso 1 1 calc R . .
N8 N 0.2500 0.3702(2) 0.7500 0.0371(7) Uani 1 2 d S . .
C52 C 0.18174(15) 0.4374(2) 0.75042(11) 0.0440(7) Uani 1 1 d . . .
H52A H 0.1851 0.4815 0.7836 0.053 Uiso 1 1 calc R C 8
H52B H 0.1389 0.3902 0.7527 0.053 Uiso 1 1 calc R C 8
C53A C 0.16790(17) 0.5094(2) 0.70184(13) 0.0559(8) Uani 0.80 1 d P D 8
H53A H 0.1854 0.4758 0.6689 0.067 Uiso 0.80 1 calc PR D 8
H53B H 0.1942 0.5772 0.7079 0.067 Uiso 0.80 1 calc PR D 8
C54A C 0.0835(2) 0.5286(3) 0.69507(16) 0.0396(9) Uani 0.80 1 d P D 8
H54A H 0.0581 0.4609 0.6868 0.048 Uiso 0.80 1 calc PR D 8
H54B H 0.0660 0.5563 0.7294 0.048 Uiso 0.80 1 calc PR D 8
C55A C 0.0649(3) 0.6079(4) 0.64910(19) 0.0602(12) Uani 0.80 1 d P D 8
H55A H 0.0900 0.6750 0.6573 0.090 Uiso 0.80 1 calc PR D 8
H55B H 0.0117 0.6197 0.6457 0.090 Uiso 0.80 1 calc PR D 8
H55C H 0.0811 0.5796 0.6150 0.090 Uiso 0.80 1 calc PR D 8
C53B C 0.16790(17) 0.5094(2) 0.70184(13) 0.0559(8) Uani 0.20 1 d P D 9
H53C H 0.1620 0.4590 0.6713 0.067 Uiso 0.20 1 calc PR D 9
H53D H 0.2164 0.5426 0.6982 0.067 Uiso 0.20 1 calc PR D 9
C54B C 0.1125(10) 0.6013(14) 0.6838(7) 0.060(5) Uani 0.20 1 d P D 9
H54C H 0.1079 0.6534 0.7132 0.072 Uiso 0.20 1 calc PR D 9
H54D H 0.1281 0.6382 0.6511 0.072 Uiso 0.20 1 calc PR D 9
C55B C 0.0492(14) 0.548(2) 0.6731(11) 0.110(10) Uani 0.20 1 d P D 9
H55D H 0.0601 0.4736 0.6667 0.166 Uiso 0.20 1 calc PR D 9
H55E H 0.0231 0.5781 0.6408 0.166 Uiso 0.20 1 calc PR D 9
H55F H 0.0186 0.5544 0.7041 0.166 Uiso 0.20 1 calc PR D 9
C56 C 0.24887(14) 0.3008(2) 0.69950(10) 0.0417(7) Uani 1 1 d . . .
H56A H 0.2616 0.3454 0.6686 0.050 Uiso 1 1 calc R D .
H56B H 0.2879 0.2469 0.7050 0.050 Uiso 1 1 calc R . .
C57 C 0.17823(16) 0.2452(2) 0.68403(11) 0.0497(8) Uani 1 1 d . D .
H57A H 0.1376 0.2971 0.6818 0.060 Uiso 1 1 calc R . .
H57B H 0.1680 0.1929 0.7123 0.060 Uiso 1 1 calc R . .
C58 C 0.18151(17) 0.1896(2) 0.63009(11) 0.0490(8) Uani 1 1 d . . .
H58A H 0.2007 0.2396 0.6037 0.059 Uiso 1 1 calc R D .
H58B H 0.2167 0.1303 0.6344 0.059 Uiso 1 1 calc R . .
C59 C 0.10908(18) 0.1471(3) 0.60717(13) 0.0626(9) Uani 1 1 d . D .
H59A H 0.0901 0.0960 0.6325 0.094 Uiso 1 1 calc R . .
H59B H 0.1159 0.1123 0.5725 0.094 Uiso 1 1 calc R . .
H59C H 0.0741 0.2054 0.6016 0.094 Uiso 1 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
C7 N1 C6 125.5(2) . .
C7 N1 H1N 115.3(17) . .
C6 N1 H1N 119.2(17) . .
C7 N2 C8 126.7(2) . .
C7 N2 H2N 117.6(18) . .
C8 N2 H2N 115.6(18) . .
C13 N3 C14 109.1(2) . .
C13 N3 H3N 125.8(16) . .
C14 N3 H3N 125.0(16) . .
C22 N4 C23 108.9(2) . .
C22 N4 H4N 129.0(15) . .
C23 N4 H4N 122.0(15) . .
C29 N5 C28 126.5(2) . .
C29 N5 H5N 116.4(16) . .
C28 N5 H5N 117.1(16) . .
C29 N6 C30A 128.2(2) . .
C29 N6 H6N 115.0(19) . .
C30A N6 H6N 116.7(19) . .
C2 C1 C6 120.3(3) . .
C2 C1 H1 119.8 . .
C6 C1 H1 119.8 . .
C1 C2 C3 120.8(3) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 118.7(2) . .
C1 C6 N1 117.0(2) . .
C5 C6 N1 124.2(2) . .
O1 C7 N2 123.6(2) . .
O1 C7 N1 122.8(2) . .
N2 C7 N1 113.6(2) . .
C9 C8 C13 116.5(2) . .
C9 C8 N2 125.2(2) . .
C13 C8 N2 118.3(2) . .
C8 C9 C10 121.0(2) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 122.2(2) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 118.3(2) . .
C10 C11 H11 120.9 . .
C12 C11 H11 120.9 . .
C11 C12 C13 119.0(2) . .
C11 C12 C15 133.9(2) . .
C13 C12 C15 107.1(2) . .
N3 C13 C8 129.6(2) . .
N3 C13 C12 107.5(2) . .
C8 C13 C12 122.9(2) . .
C15 C14 N3 109.0(2) . .
C15 C14 C17 130.4(2) . .
N3 C14 C17 120.7(2) . .
C14 C15 C12 107.4(2) . .
C14 C15 C16 128.0(2) . .
C12 C15 C16 124.6(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 C22 112.2(2) . .
C14 C17 C18 113.1(2) . .
C22 C17 C18 113.0(2) . .
C14 C17 H17 105.9 . .
C22 C17 H17 105.9 . .
C18 C17 H17 105.9 . .
C19 C18 C17 111.7(2) . .
C19 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C24 106.4(2) . .
C22 C21 C20 127.6(2) . .
C24 C21 C20 126.0(2) . .
C21 C22 N4 110.0(2) . .
C21 C22 C17 128.8(2) . .
N4 C22 C17 121.2(2) . .
N4 C23 C28 130.1(2) . .
N4 C23 C24 107.2(2) . .
C28 C23 C24 122.7(2) . .
C23 C24 C25 118.6(2) . .
C23 C24 C21 107.5(2) . .
C25 C24 C21 133.9(2) . .
C26 C25 C24 118.5(3) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C27 122.1(2) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C26 120.9(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C23 117.2(2) . .
C27 C28 N5 124.3(2) . .
C23 C28 N5 118.5(2) . .
O2 C29 N6 124.6(3) . .
O2 C29 N5 123.7(2) . .
N6 C29 N5 111.7(2) . .
N6 C30A C31A 122.2(7) . .
N6 C30A C35A 118.0(7) . .
C31A C30A C35A 116.8(9) . .
C32A C31A C30A 120.9(11) . .
C32A C31A H31A 119.6 . .
C30A C31A H31A 119.6 . .
C31A C32A C33A 121.5(9) . .
C31A C32A H32A 119.2 . .
C33A C32A H32A 119.2 . .
C34A C33A C32A 117.7(9) . .
C34A C33A H33A 121.2 . .
C32A C33A H33A 121.2 . .
C33A C34A C35A 121.5(9) . .
C33A C34A H34A 119.2 . .
C35A C34A H34A 119.2 . .
C34A C35A C30A 121.7(11) . .
C34A C35A H35A 119.2 . .
C30A C35A H35A 119.2 . .
C32B C31B H31B 120.2 . .
C33B C32B C31B 121.6(4) . .
C33B C32B H32B 119.2 . .
C31B C32B H32B 119.2 . .
C34B C33B C32B 118.9(4) . .
C34B C33B H33B 120.6 . .
C32B C33B H33B 120.6 . .
C33B C34B C35B 121.0(4) . .
C33B C34B H34B 119.5 . .
C35B C34B H34B 119.5 . .
C34B C35B H35B 119.9 . .
O5 P1 O3 114.06(9) . .
O5 P1 O6 109.02(9) . .
O3 P1 O6 109.70(10) . .
O5 P1 O4 108.37(10) . .
O3 P1 O4 109.07(10) . .
O6 P1 O4 106.34(9) . .
P1 O4 H4O 103(2) . .
P1 O6 H6O 113(3) . .
C36B N7 C44 113.3(5) . .
C36B N7 C40A 80.4(7) . .
C44 N7 C40A 127.4(7) . .
C36B N7 C48 116.2(7) . .
C44 N7 C48 112.1(3) . .
C40A N7 C48 104.5(7) . .
C44 N7 C36A 103.8(3) . .
C40A N7 C36A 100.3(6) . .
C48 N7 C36A 106.7(3) . .
C36B N7 C40B 103.2(7) . .
C44 N7 C40B 104.4(4) . .
C48 N7 C40B 106.4(3) . .
C36A N7 C40B 123.5(4) . .
C37A C36A N7 116.8(4) . .
C37A C36A H36A 108.1 . .
N7 C36A H36A 108.1 . .
C37A C36A H36B 108.1 . .
N7 C36A H36B 108.1 . .
H36A C36A H36B 107.3 . .
C38A C37A C36A 114.0(5) . .
C38A C37A H37A 108.8 . .
C36A C37A H37A 108.8 . .
C38A C37A H37B 108.8 . .
C36A C37A H37B 108.8 . .
H37A C37A H37B 107.7 . .
C37A C38A C39A 117.9(5) . .
C37A C38A H38A 107.8 . .
C39A C38A H38A 107.8 . .
C37A C38A H38B 107.8 . .
C39A C38A H38B 107.8 . .
H38A C38A H38B 107.2 . .
N7 C36B C37B 101.9(8) . .
N7 C36B H36C 111.4 . .
C37B C36B H36C 111.4 . .
N7 C36B H36D 111.4 . .
C37B C36B H36D 111.4 . .
H36C C36B H36D 109.3 . .
C38B C37B C36B 101.7(9) . .
C38B C37B H37C 111.4 . .
C36B C37B H37C 111.4 . .
C38B C37B H37D 111.4 . .
C36B C37B H37D 111.4 . .
H37C C37B H37D 109.3 . .
C39B C38B C37B 124.9(13) . .
C39B C38B H38C 106.1 . .
C37B C38B H38C 106.1 . .
C39B C38B H38D 106.1 . .
C37B C38B H38D 106.1 . .
H38C C38B H38D 106.3 . .
C38B C39B H39D 109.5 . .
C38B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C38B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C41A C40A N7 118.1(12) . .
C41A C40A H40A 107.8 . .
N7 C40A H40A 107.8 . .
C41A C40A H40B 107.8 . .
N7 C40A H40B 107.8 . .
H40A C40A H40B 107.1 . .
C40A C41A C42A 110.3(9) . .
C40A C41A H41A 109.6 . .
C42A C41A H41A 109.6 . .
C40A C41A H41B 109.6 . .
C42A C41A H41B 109.6 . .
H41A C41A H41B 108.1 . .
C41A C42A C43A 111.5(16) . .
C41A C42A H42A 109.3 . .
C43A C42A H42A 109.3 . .
C41A C42A H42B 109.3 . .
C43A C42A H42B 109.3 . .
H42A C42A H42B 108.0 . .
C41B C40B N7 114.3(5) . .
C41B C40B H40C 108.7 . .
N7 C40B H40C 108.7 . .
C41B C40B H40D 108.7 . .
N7 C40B H40D 108.7 . .
H40C C40B H40D 107.6 . .
C40B C41B C42B 111.9(6) . .
C40B C41B H41C 109.2 . .
C42B C41B H41C 109.2 . .
C40B C41B H41D 109.2 . .
C42B C41B H41D 109.2 . .
H41C C41B H41D 107.9 . .
C43B C42B C41B 108.6(9) . .
C43B C42B H42C 110.0 . .
C41B C42B H42C 110.0 . .
C43B C42B H42D 110.0 . .
C41B C42B H42D 110.0 . .
H42C C42B H42D 108.3 . .
C42B C43B H43D 109.5 . .
C42B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
H43G C43C H43H 109.5 . .
H43G C43C H43I 109.5 . .
H43H C43C H43I 109.5 . .
N7 C44 C45 113.1(3) . .
N7 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
N7 C44 H44B 109.0 . .
C45 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C46 C45 C44 112.0(4) . .
C46 C45 H45A 109.2 . .
C44 C45 H45A 109.2 . .
C46 C45 H45B 109.2 . .
C44 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 119.3(4) . .
C45 C46 H46A 107.5 . .
C47 C46 H46A 107.5 . .
C45 C46 H46B 107.5 . .
C47 C46 H46B 107.5 . .
H46A C46 H46B 107.0 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 N7 116.0(2) . .
C49 C48 H48A 108.3 . .
N7 C48 H48A 108.3 . .
C49 C48 H48B 108.3 . .
N7 C48 H48B 108.3 . .
H48A C48 H48B 107.4 . .
C48 C49 C50 111.3(2) . .
C48 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
C48 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C51 C50 C49 112.8(2) . .
C51 C50 H50A 109.0 . .
C49 C50 H50A 109.0 . .
C51 C50 H50B 109.0 . .
C49 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C52 N8 C52 111.4(3) 2_556 .
C52 N8 C56 106.67(15) 2_556 .
C52 N8 C56 111.23(15) . .
C52 N8 C56 111.23(15) 2_556 2_556
C52 N8 C56 106.67(15) . 2_556
C56 N8 C56 109.7(3) . 2_556
N8 C52 C53A 115.4(2) . .
N8 C52 H52A 108.4 . .
C53A C52 H52A 108.4 . .
N8 C52 H52B 108.4 . .
C53A C52 H52B 108.4 . .
H52A C52 H52B 107.5 . .
C52 C53A C54A 107.0(3) . .
C52 C53A H53A 110.3 . .
C54A C53A H53A 110.3 . .
C52 C53A H53B 110.3 . .
C54A C53A H53B 110.3 . .
H53A C53A H53B 108.6 . .
C55A C54A C53A 110.6(3) . .
C55A C54A H54A 109.5 . .
C53A C54A H54A 109.5 . .
C55A C54A H54B 109.5 . .
C53A C54A H54B 109.5 . .
H54A C54A H54B 108.1 . .
C55B C54B H54C 111.3 . .
C55B C54B H54D 111.3 . .
H54C C54B H54D 109.2 . .
C57 C56 N8 116.50(19) . .
C57 C56 H56A 108.2 . .
N8 C56 H56A 108.2 . .
C57 C56 H56B 108.2 . .
N8 C56 H56B 108.2 . .
H56A C56 H56B 107.3 . .
C56 C57 C58 111.2(2) . .
C56 C57 H57A 109.4 . .
C58 C57 H57A 109.4 . .
C56 C57 H57B 109.4 . .
C58 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C59 C58 C57 114.5(3) . .
C59 C58 H58A 108.6 . .
C57 C58 H58A 108.6 . .
C59 C58 H58B 108.6 . .
C57 C58 H58B 108.6 . .
H58A C58 H58B 107.6 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.234(3) .
O2 C29 1.223(3) .
N1 C7 1.372(3) .
N1 C6 1.405(3) .
N1 H1N 0.86(3) .
N2 C7 1.367(3) .
N2 C8 1.414(3) .
N2 H2N 0.78(2) .
N3 C13 1.378(3) .
N3 C14 1.385(3) .
N3 H3N 0.85(2) .
N4 C22 1.383(3) .
N4 C23 1.383(3) .
N4 H4N 0.91(2) .
N5 C29 1.376(3) .
N5 C28 1.416(3) .
N5 H5N 0.87(3) .
N6 C29 1.374(3) .
N6 C30A 1.400(3) .
N6 H6N 0.96(3) .
C1 C2 1.378(4) .
C1 C6 1.396(3) .
C1 H1 0.9500 .
C2 C3 1.380(4) .
C2 H2 0.9500 .
C3 C4 1.378(4) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C8 C9 1.386(3) .
C8 C13 1.403(3) .
C9 C10 1.414(3) .
C9 H9 0.9500 .
C10 C11 1.367(4) .
C10 H10 0.9500 .
C11 C12 1.409(3) .
C11 H11 0.9500 .
C12 C13 1.411(3) .
C12 C15 1.427(3) .
C14 C15 1.373(3) .
C14 C17 1.503(3) .
C15 C16 1.507(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.509(3) .
C17 C18 1.540(3) .
C17 H17 1.0000 .
C18 C19 1.517(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.511(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.370(3) .
C21 C24 1.440(4) .
C23 C28 1.394(3) .
C23 C24 1.412(3) .
C24 C25 1.413(3) .
C25 C26 1.373(4) .
C25 H25 0.9500 .
C26 C27 1.400(4) .
C26 H26 0.9500 .
C27 C28 1.387(3) .
C27 H27 0.9500 .
C30A C31A 1.400(9) .
C30A C35A 1.401(9) .
C31A C32A 1.393(10) .
C31A H31A 0.9500 .
C32A C33A 1.395(9) .
C32A H32A 0.9500 .
C33A C34A 1.372(10) .
C33A H33A 0.9500 .
C34A C35A 1.388(10) .
C34A H34A 0.9500 .
C35A H35A 0.9500 .
C31B C32B 1.392(5) .
C31B H31B 0.9500 .
C32B C33B 1.386(5) .
C32B H32B 0.9500 .
C33B C34B 1.374(6) .
C33B H33B 0.9500 .
C34B C35B 1.393(6) .
C34B H34B 0.9500 .
C35B H35B 0.9500 .
P1 O5 1.5079(16) .
P1 O3 1.5086(18) .
P1 O6 1.5608(17) .
P1 O4 1.5836(18) .
O4 H4O 0.95(3) .
O6 H6O 0.94(3) .
N7 C36B 1.442(9) .
N7 C44 1.492(4) .
N7 C40A 1.508(17) .
N7 C48 1.526(4) .
N7 C36A 1.564(6) .
N7 C40B 1.578(8) .
C36A C37A 1.538(6) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A C38A 1.445(7) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A C39A 1.541(10) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C36B C37B 1.508(9) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B C38B 1.499(9) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B C39B 1.466(9) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40A C41A 1.508(16) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C42A 1.541(12) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.549(14) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C40B C41B 1.498(8) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B C42B 1.527(13) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.400(11) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C43C H43G 0.9800 .
C43C H43H 0.9800 .
C43C H43I 0.9800 .
C44 C45 1.539(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.481(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.492(7) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.487(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.532(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.498(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
N8 C52 1.510(3) 2_556
N8 C52 1.510(3) .
N8 C56 1.526(3) .
N8 C56 1.526(3) 2_556
C52 C53A 1.517(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53A C54A 1.559(5) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A C55A 1.539(5) .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C54B C55B 1.35(3) .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
C56 C57 1.498(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.514(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.505(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O3 0.86(3) 2.00(3) 2.818(3) 160(2) .
N2 H2N O5 0.78(2) 2.34(3) 3.119(3) 173(2) .
N3 H3N O5 0.85(2) 1.87(2) 2.706(3) 167(2) .
N4 H4N O5 0.91(2) 2.03(3) 2.927(3) 172(2) .
N5 H5N O6 0.87(3) 2.13(3) 2.942(3) 154(2) .
N6 H6N O6 0.96(3) 1.98(3) 2.898(3) 160(3) .
O4 H4O O3 0.95(3) 1.74(3) 2.676(2) 166(3) 2_655
O6 H6O O6 0.94(3) 1.56(3) 2.496(3) 176(12) 2_655
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
C6 C1 C2 C3 0.3(4) .
C1 C2 C3 C4 -0.4(4) .
C2 C3 C4 C5 -0.2(4) .
C3 C4 C5 C6 0.9(4) .
C2 C1 C6 C5 0.3(4) .
C2 C1 C6 N1 176.8(2) .
C4 C5 C6 C1 -0.9(3) .
C4 C5 C6 N1 -177.1(2) .
C7 N1 C6 C1 159.9(2) .
C7 N1 C6 C5 -23.8(4) .
C8 N2 C7 O1 7.2(4) .
C8 N2 C7 N1 -172.9(2) .
C6 N1 C7 O1 -4.3(4) .
C6 N1 C7 N2 175.8(2) .
C7 N2 C8 C9 -8.5(4) .
C7 N2 C8 C13 171.4(2) .
C13 C8 C9 C10 -0.2(3) .
N2 C8 C9 C10 179.8(2) .
C8 C9 C10 C11 1.7(4) .
C9 C10 C11 C12 -1.0(4) .
C10 C11 C12 C13 -1.1(3) .
C10 C11 C12 C15 179.0(3) .
C14 N3 C13 C8 177.7(2) .
C14 N3 C13 C12 -1.2(2) .
C9 C8 C13 N3 179.3(2) .
N2 C8 C13 N3 -0.7(4) .
C9 C8 C13 C12 -2.0(3) .
N2 C8 C13 C12 178.0(2) .
C11 C12 C13 N3 -178.3(2) .
C15 C12 C13 N3 1.6(2) .
C11 C12 C13 C8 2.7(3) .
C15 C12 C13 C8 -177.4(2) .
C13 N3 C14 C15 0.4(3) .
C13 N3 C14 C17 -179.8(2) .
N3 C14 C15 C12 0.6(3) .
C17 C14 C15 C12 -179.2(2) .
N3 C14 C15 C16 -178.2(2) .
C17 C14 C15 C16 1.9(4) .
C11 C12 C15 C14 178.5(3) .
C13 C12 C15 C14 -1.3(3) .
C11 C12 C15 C16 -2.6(4) .
C13 C12 C15 C16 177.5(2) .
C15 C14 C17 C22 -109.3(3) .
N3 C14 C17 C22 70.9(3) .
C15 C14 C17 C18 121.4(3) .
N3 C14 C17 C18 -58.4(3) .
C14 C17 C18 C19 -161.1(2) .
C22 C17 C18 C19 70.0(3) .
C24 C21 C22 N4 0.8(3) .
C20 C21 C22 N4 -178.1(2) .
C24 C21 C22 C17 -177.4(2) .
C20 C21 C22 C17 3.8(4) .
C23 N4 C22 C21 -0.4(3) .
C23 N4 C22 C17 177.9(2) .
C14 C17 C22 C21 117.2(3) .
C18 C17 C22 C21 -113.4(3) .
C14 C17 C22 N4 -60.8(3) .
C18 C17 C22 N4 68.6(3) .
C22 N4 C23 C28 -179.8(2) .
C22 N4 C23 C24 -0.2(2) .
N4 C23 C24 C25 -177.6(2) .
C28 C23 C24 C25 2.0(3) .
N4 C23 C24 C21 0.7(3) .
C28 C23 C24 C21 -179.7(2) .
C22 C21 C24 C23 -0.9(3) .
C20 C21 C24 C23 178.0(2) .
C22 C21 C24 C25 177.0(3) .
C20 C21 C24 C25 -4.1(4) .
C23 C24 C25 C26 0.0(3) .
C21 C24 C25 C26 -177.7(3) .
C24 C25 C26 C27 -2.0(4) .
C25 C26 C27 C28 2.0(4) .
C26 C27 C28 C23 0.1(3) .
C26 C27 C28 N5 -177.7(2) .
N4 C23 C28 C27 177.5(2) .
C24 C23 C28 C27 -2.1(3) .
N4 C23 C28 N5 -4.5(4) .
C24 C23 C28 N5 175.9(2) .
C29 N5 C28 C27 -29.8(4) .
C29 N5 C28 C23 152.3(2) .
C30A N6 C29 O2 -5.5(4) .
C30A N6 C29 N5 174.4(2) .
C28 N5 C29 O2 -3.3(4) .
C28 N5 C29 N6 176.8(2) .
C29 N6 C30A C31A 12.5(6) .
C29 N6 C30A C35A 172.0(6) .
N6 C30A C31A C32A 159.8(4) .
C35A C30A C31A C32A 0.0(3) .
C30A C31A C32A C33A 0.2(3) .
C31A C32A C33A C34A -0.6(6) .
C32A C33A C34A C35A 0.7(8) .
C33A C34A C35A C30A -0.4(9) .
N6 C30A C35A C34A -160.6(6) .
C31A C30A C35A C34A 0.1(7) .
C31B C32B C33B C34B 0.6(5) .
C32B C33B C34B C35B -1.0(6) .
C36B N7 C36A C37A -55(2) .
C44 N7 C36A C37A -175.0(4) .
C40A N7 C36A C37A -42.2(8) .
C48 N7 C36A C37A 66.4(5) .
C40B N7 C36A C37A -57.1(7) .
N7 C36A C37A C38A -162.2(5) .
C36A C37A C38A C39A -172.5(6) .
C44 N7 C36B C37B -175.5(7) .
C40A N7 C36B C37B -48.8(10) .
C48 N7 C36B C37B 52.7(10) .
C36A N7 C36B C37B 119(3) .
C40B N7 C36B C37B -63.3(10) .
N7 C36B C37B C38B -175.3(9) .
C36B C37B C38B C39B 59.5(19) .
C36B N7 C40A C41A -54.4(13) .
C44 N7 C40A C41A 57.6(14) .
C48 N7 C40A C41A -169.1(11) .
C36A N7 C40A C41A -58.8(13) .
C40B N7 C40A C41A 93(2) .
N7 C40A C41A C42A -151.9(11) .
C40A C41A C42A C43A 70(2) .
C36B N7 C40B C41B -57.9(9) .
C44 N7 C40B C41B 60.6(7) .
C40A N7 C40B C41B -90.9(19) .
C48 N7 C40B C41B 179.3(6) .
C36A N7 C40B C41B -57.1(9) .
N7 C40B C41B C42B -175.4(7) .
C40B C41B C42B C43B 73.3(10) .
C36B N7 C44 C45 164.2(7) .
C40A N7 C44 C45 68.5(8) .
C48 N7 C44 C45 -62.0(4) .
C36A N7 C44 C45 -176.7(4) .
C40B N7 C44 C45 52.7(5) .
N7 C44 C45 C46 161.8(4) .
C44 C45 C46 C47 -175.1(4) .
C36B N7 C48 C49 70.8(6) .
C44 N7 C48 C49 -61.6(4) .
C40A N7 C48 C49 157.0(7) .
C36A N7 C48 C49 51.3(4) .
C40B N7 C48 C49 -175.1(5) .
N7 C48 C49 C50 158.4(3) .
C48 C49 C50 C51 -75.7(3) .
C52 N8 C52 C53A 61.2(2) 2_556
C56 N8 C52 C53A -57.6(3) .
C56 N8 C52 C53A -177.2(2) 2_556
N8 C52 C53A C54A 153.4(3) .
C52 C53A C54A C55A 175.7(3) .
C52 N8 C56 C57 -166.3(2) 2_556
C52 N8 C56 C57 -44.7(3) .
C56 N8 C56 C57 73.1(2) 2_556
N8 C56 C57 C58 173.4(2) .
C56 C57 C58 C59 -170.3(3) .
