#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051517.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_7051517
loop_
_publ_author_name
'Lazar, Adina N.'
'Danylyuk, Oksana'
'Suwinska, Kinga'
'Coleman, Anthony W.'
_publ_section_title
;
 Assembly modes in the solid state structure of the complexes of
 melamine mono-cations with para-calix[4]arene sulfonic acid and
 calix[4]arene dihydroxyphosphonic acid
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              59
_journal_paper_doi               10.1039/b510232b
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C39 H68 N18 O20 P2'
_chemical_formula_weight         1171.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.281(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1727(9)
_cell_length_b                   12.4313(7)
_cell_length_c                   19.5080(10)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      2.910
_cell_volume                     5233.3(5)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Johnson & Burnet, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean
;
1242 (horizontal) x 1152 (vertical) pixels, CCD pixel size is 22.5 x 22.5 \mm
which gives at the input a pixel of 110 x 110 \mm (with 2 x 2 binning)
;
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method
;
241 frames via φ rotation and 52 frames via ω rotation
(rotation angle 1.5° and 2*300 s per frame)
;
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55429
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00187(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4206
_reflns_number_total             6336
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b510232b.txt
_cod_data_source_block           calix[4]arene_dihydrophosphonic_acid.melamine
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.14961(18) 0.6682(4) 0.7066(2) 0.0233(11) Uani 1 1 d . . .
C2A C 0.12185(18) 0.7664(4) 0.7096(3) 0.0303(13) Uani 1 1 d . . .
H2A H 0.1158 0.7916 0.7536 0.036 Uiso 1 1 calc R . .
C3A C 0.10249(19) 0.8293(4) 0.6501(3) 0.0348(13) Uani 1 1 d . . .
H3A H 0.0841 0.8975 0.6533 0.042 Uiso 1 1 calc R . .
C4A C 0.11022(18) 0.7919(4) 0.5863(3) 0.0297(12) Uani 1 1 d . . .
H4A H 0.0969 0.8354 0.5456 0.036 Uiso 1 1 calc R . .
C5A C 0.13695(18) 0.6923(4) 0.5795(2) 0.0250(12) Uani 1 1 d . . .
C6A C 0.15663(18) 0.6332(4) 0.6413(3) 0.0263(12) Uani 1 1 d . . .
C7A C 0.14557(17) 0.6542(4) 0.5086(2) 0.0270(12) Uani 1 1 d . . .
H7A1 H 0.1894 0.6329 0.5140 0.032 Uiso 1 1 calc R . .
H7A2 H 0.1376 0.7157 0.4755 0.032 Uiso 1 1 calc R . .
O1A O 0.18657(12) 0.5353(2) 0.64187(15) 0.0308(8) Uani 1 1 d . . .
H1A H 0.1889 0.5194 0.6007 0.046 Uiso 1 1 calc R . .
C1B C 0.1047(2) 0.5608(4) 0.4759(2) 0.0270(12) Uani 1 1 d . . .
C2B C 0.0436(2) 0.5784(4) 0.4388(2) 0.0310(13) Uani 1 1 d . . .
H2B H 0.0279 0.6498 0.4345 0.037 Uiso 1 1 calc R . .
C3B C 0.0055(2) 0.4961(4) 0.4086(2) 0.0323(13) Uani 1 1 d . . .
H3B H -0.0356 0.5106 0.3832 0.039 Uiso 1 1 calc R . .
C4B C 0.0279(2) 0.3905(4) 0.4155(2) 0.0318(13) Uani 1 1 d . . .
H4B H 0.0015 0.3335 0.3944 0.038 Uiso 1 1 calc R . .
C5B C 0.08781(19) 0.3672(4) 0.4525(2) 0.0250(12) Uani 1 1 d . . .
C6B C 0.12503(19) 0.4551(4) 0.4799(2) 0.0267(12) Uani 1 1 d . . .
C7B C 0.11048(18) 0.2522(3) 0.4648(2) 0.0254(12) Uani 1 1 d . . .
H7B1 H 0.1562 0.2510 0.4723 0.030 Uiso 1 1 calc R . .
H7B2 H 0.0930 0.2089 0.4223 0.030 Uiso 1 1 calc R . .
O1B O 0.18624(11) 0.4325(2) 0.51840(15) 0.0243(8) Uani 1 1 d . . .
O2B O 0.22332(12) 0.3882(2) 0.40719(14) 0.0297(8) Uani 1 1 d G . .
O3B O 0.28509(11) 0.3379(2) 0.53080(14) 0.0248(8) Uani 1 1 d . . .
O4B O 0.27763(12) 0.5318(2) 0.49050(15) 0.0264(8) Uani 1 1 d . . .
P1B P 0.24701(5) 0.42188(10) 0.48309(7) 0.0261(4) Uani 1 1 d . . .
C1C C 0.09213(19) 0.2014(3) 0.5281(2) 0.0241(12) Uani 1 1 d . . .
C2C C 0.03668(19) 0.1447(3) 0.5176(2) 0.0276(12) Uani 1 1 d . . .
H2C H 0.0125 0.1356 0.4710 0.033 Uiso 1 1 calc R . .
C3C C 0.0159(2) 0.1011(4) 0.5733(3) 0.0317(13) Uani 1 1 d . . .
H3C H -0.0217 0.0614 0.5650 0.038 Uiso 1 1 calc R . .
C4C C 0.05062(19) 0.1161(3) 0.6415(3) 0.0280(13) Uani 1 1 d . . .
H4C H 0.0360 0.0870 0.6797 0.034 Uiso 1 1 calc R . .
C5C C 0.10622(19) 0.1725(3) 0.6553(2) 0.0244(12) Uani 1 1 d . . .
C6C C 0.12605(18) 0.2129(3) 0.5967(3) 0.0250(12) Uani 1 1 d . . .
C7C C 0.13964(19) 0.1971(3) 0.7302(2) 0.0271(12) Uani 1 1 d . . .
H7C1 H 0.1849 0.1987 0.7339 0.033 Uiso 1 1 calc R . .
H7C2 H 0.1307 0.1405 0.7621 0.033 Uiso 1 1 calc R . .
O1C O 0.18333(12) 0.2646(2) 0.61304(15) 0.0303(8) Uani 1 1 d . . .
H1C H 0.1922 0.2862 0.5758 0.046 Uiso 1 1 calc R . .
C1D C 0.11795(19) 0.3057(4) 0.7512(2) 0.0227(12) Uani 1 1 d . . .
C2D C 0.05724(19) 0.3191(4) 0.7572(2) 0.0293(12) Uani 1 1 d . . .
H2D H 0.0305 0.2585 0.7523 0.035 Uiso 1 1 calc R . .
C3D C 0.0352(2) 0.4190(4) 0.7702(2) 0.0312(13) Uani 1 1 d . . .
H3D H -0.0060 0.4263 0.7761 0.037 Uiso 1 1 calc R . .
C4D C 0.07257(18) 0.5080(4) 0.7746(2) 0.0286(13) Uani 1 1 d . . .
H4D H 0.0562 0.5771 0.7806 0.034 Uiso 1 1 calc R . .
C5D C 0.13393(19) 0.4980(4) 0.7705(2) 0.0240(12) Uani 1 1 d . . .
C6D C 0.15629(19) 0.3959(4) 0.7616(2) 0.0239(12) Uani 1 1 d . . .
C7D C 0.17338(18) 0.5990(3) 0.7710(2) 0.0284(12) Uani 1 1 d . . .
H7D1 H 0.1732 0.6415 0.8139 0.034 Uiso 1 1 calc R . .
H7D2 H 0.2167 0.5776 0.7726 0.034 Uiso 1 1 calc R . .
O1D O 0.21980(11) 0.3819(2) 0.76233(14) 0.0225(8) Uani 1 1 d . . .
O2D O 0.23356(12) 0.3122(2) 0.88679(15) 0.0256(8) Uani 1 1 d G . .
H2DO H 0.2317 0.2232 0.8891 0.026 Uiso 1 1 d G . .
O3D O 0.29753(12) 0.4659(2) 0.86514(15) 0.0264(8) Uani 1 1 d . . .
O4D O 0.31660(11) 0.2835(2) 0.81702(14) 0.0241(8) Uani 1 1 d G . .
P1D P 0.27030(5) 0.36044(10) 0.83540(6) 0.0240(3) Uani 1 1 d . . .
C3X C 0.4552(2) -0.0523(4) 0.2342(2) 0.0213(11) Uani 1 1 d . . .
C1X C 0.4574(2) 0.1361(4) 0.2328(2) 0.0213(11) Uani 1 1 d . . .
C2X C 0.5458(2) 0.0400(4) 0.2685(2) 0.0217(11) Uani 1 1 d . . .
N1X N 0.42517(15) 0.0431(3) 0.21954(18) 0.0225(9) Uani 1 1 d . . .
H1X H 0.3850 0.0445 0.2016 0.027 Uiso 1 1 calc R . .
N2X N 0.51857(15) 0.1384(3) 0.25712(17) 0.0201(9) Uani 1 1 d . . .
N3X N 0.51629(15) -0.0562(3) 0.26030(18) 0.0217(9) Uani 1 1 d . . .
N6X N 0.42197(14) -0.1416(3) 0.22073(18) 0.0254(10) Uani 1 1 d . . .
H6X1 H 0.4402 -0.2047 0.2291 0.030 Uiso 1 1 calc R . .
H6X2 H 0.3817 -0.1378 0.2035 0.030 Uiso 1 1 calc R . .
N4X N 0.42585(15) 0.2275(3) 0.21932(17) 0.0244(9) Uani 1 1 d . . .
H4X1 H 0.4454 0.2896 0.2265 0.029 Uiso 1 1 calc R . .
H4X2 H 0.3854 0.2260 0.2032 0.029 Uiso 1 1 calc R . .
N5X N 0.60703(15) 0.0381(3) 0.29011(18) 0.0261(10) Uani 1 1 d . . .
H5X1 H 0.6266 -0.0238 0.2984 0.031 Uiso 1 1 calc R . .
H5X2 H 0.6281 0.0988 0.2961 0.031 Uiso 1 1 calc R . .
C3Y C 0.4417(2) 0.2325(4) 0.5630(2) 0.0208(11) Uani 1 1 d . . .
C1Y C 0.4401(2) 0.4215(4) 0.5575(2) 0.0202(11) Uani 1 1 d . . .
C2Y C 0.5308(2) 0.3291(4) 0.5915(2) 0.0227(11) Uani 1 1 d . . .
N1Y N 0.40895(14) 0.3259(3) 0.54921(17) 0.0211(9) Uani 1 1 d . . .
H1Y H 0.3683 0.3246 0.5351 0.025 Uiso 1 1 calc R . .
N2Y N 0.50105(15) 0.4256(3) 0.58019(18) 0.0230(9) Uani 1 1 d . . .
N3Y N 0.50324(15) 0.2308(3) 0.58314(18) 0.0231(9) Uani 1 1 d . . .
N6Y N 0.41072(15) 0.1407(3) 0.55576(17) 0.0265(10) Uani 1 1 d . . .
H6Y1 H 0.4308 0.0793 0.5642 0.032 Uiso 1 1 calc R . .
H6Y2 H 0.3700 0.1410 0.5425 0.032 Uiso 1 1 calc R . .
N4Y N 0.40762(15) 0.5115(3) 0.54414(18) 0.0253(10) Uani 1 1 d . . .
H4Y1 H 0.4266 0.5741 0.5503 0.030 Uiso 1 1 calc R . .
H4Y2 H 0.3671 0.5086 0.5291 0.030 Uiso 1 1 calc R . .
N5Y N 0.59127(14) 0.3313(3) 0.61190(17) 0.0269(10) Uani 1 1 d . . .
H5Y1 H 0.6123 0.2708 0.6196 0.032 Uiso 1 1 calc R . .
H5Y2 H 0.6109 0.3934 0.6179 0.032 Uiso 1 1 calc R . .
C2Z C 0.4449(2) 0.8286(4) 0.5657(2) 0.0216(11) Uani 1 1 d . . .
C1Z C 0.5362(2) 0.9194(4) 0.5956(2) 0.0213(11) Uani 1 1 d . . .
C3Z C 0.5328(2) 0.7300(4) 0.6009(2) 0.0194(11) Uani 1 1 d . . .
N3Z N 0.47152(15) 0.7299(3) 0.57772(18) 0.0220(9) Uani 1 1 d . . .
N2Z N 0.47533(16) 0.9249(3) 0.57165(18) 0.0209(9) Uani 1 1 d . . .
N1Z N 0.56636(14) 0.8231(3) 0.61212(17) 0.0201(9) Uani 1 1 d . . .
H1Z H 0.6066 0.8214 0.6297 0.024 Uiso 1 1 calc R . .
N6Z N 0.56410(14) 0.6392(3) 0.61453(17) 0.0244(10) Uani 1 1 d . . .
H6Z1 H 0.5444 0.5772 0.6083 0.029 Uiso 1 1 calc R . .
H6Z2 H 0.6046 0.6406 0.6298 0.029 Uiso 1 1 calc R . .
N5Z N 0.38406(14) 0.8314(3) 0.54565(17) 0.0281(10) Uani 1 1 d . . .
H5Z1 H 0.3627 0.7711 0.5407 0.034 Uiso 1 1 calc R . .
H5Z2 H 0.3648 0.8935 0.5372 0.034 Uiso 1 1 calc R . .
N4Z N 0.57057(15) 1.0077(3) 0.60588(18) 0.0253(10) Uani 1 1 d . . .
H4Z1 H 0.5530 1.0712 0.5968 0.030 Uiso 1 1 calc R . .
H4Z2 H 0.6110 1.0029 0.6218 0.030 Uiso 1 1 calc R . .
C1S C 0.1912(2) -0.0274(4) 0.4799(3) 0.0437(15) Uani 1 1 d . . .
H1S1 H 0.1850 0.0036 0.4326 0.066 Uiso 1 1 calc R . .
H1S2 H 0.1534 -0.0178 0.4973 0.066 Uiso 1 1 calc R . .
H1S3 H 0.2004 -0.1043 0.4780 0.066 Uiso 1 1 calc R . .
C2S C 0.24455(19) 0.0286(4) 0.5288(2) 0.0363(14) Uani 1 1 d . . .
H2S1 H 0.2352 0.1064 0.5301 0.044 Uiso 1 1 calc R . .
H2S2 H 0.2491 -0.0002 0.5770 0.044 Uiso 1 1 calc R . .
O1S O 0.30199(12) 0.0151(2) 0.50768(15) 0.0310(8) Uani 1 1 d . . .
H1S H 0.2989 0.0419 0.4675 0.046 Uiso 1 1 calc R . .
O1W O 0.30670(12) 0.0982(3) 0.16775(15) 0.0296(8) Uani 1 1 d G . .
H1W1 H 0.2932 0.1145 0.1246 0.044 Uiso 1 1 d G . .
H1W2 H 0.2672 0.0812 0.1833 0.044 Uiso 1 1 d G . .
O2W O 0.29741(14) 0.3483(2) 0.20023(17) 0.0337(8) Uani 1 1 d G . .
H2W1 H 0.3005 0.3106 0.2372 0.051 Uiso 1 1 d G . .
H2W2 H 0.2715 0.3175 0.1671 0.051 Uiso 1 1 d G . .
O3W O 0.32339(13) 0.4858(3) 0.34912(18) 0.0424(10) Uani 1 1 d G . .
H3W1 H 0.2899 0.4715 0.3795 0.064 Uiso 1 1 d G . .
H3W2 H 0.2993 0.4995 0.3059 0.064 Uiso 1 1 d G . .
O4W O 0.23305(18) 0.5312(3) 0.2274(3) 0.0776(13) Uani 1 1 d G . .
H4W1 H 0.2461 0.4692 0.2193 0.116 Uiso 1 1 d G . .
H4W2 H 0.1962 0.5242 0.2324 0.116 Uiso 1 1 d G . .
O5W O 0.14223(15) 0.5313(3) 0.32336(18) 0.0554(11) Uani 1 1 d G . .
H5W1 H 0.0907 0.5377 0.3409 0.083 Uiso 1 1 d G . .
H5W2 H 0.1771 0.4642 0.3522 0.083 Uiso 1 1 d G . .
O6W O 0.29870(14) 0.7111(3) 0.21122(18) 0.0392(9) Uani 1 1 d G . .
H6W1 H 0.2704 0.6639 0.2074 0.059 Uiso 1 1 d G . .
H6W2 H 0.2954 0.7535 0.2444 0.059 Uiso 1 1 d G . .
O7W O 0.23436(14) 0.6881(3) 0.38846(18) 0.0451(9) Uani 1 1 d G . .
H7W1 H 0.2549 0.6311 0.4376 0.068 Uiso 1 1 d G . .
H7W2 H 0.2018 0.6410 0.3484 0.068 Uiso 1 1 d G . .
O8W O 0.31783(12) 0.6662(3) 0.60239(18) 0.0338(8) Uani 1 1 d G . .
H8W1 H 0.2950 0.6211 0.5756 0.051 Uiso 1 1 d G . .
H8W2 H 0.2957 0.6972 0.6268 0.051 Uiso 1 1 d G . .
O9W O 0.31364(12) 0.8187(2) 0.34134(16) 0.0304(8) Uani 1 1 d G . .
H9W1 H 0.2847 0.7821 0.3519 0.046 Uiso 1 1 d G . .
H9W2 H 0.3040 0.9044 0.3465 0.046 Uiso 1 1 d G . .
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'
O O 0.0106 0.0060 '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
C2A C1A C6A 117.6(4) . . ?
C2A C1A C7D 122.9(4) . . ?
C6A C1A C7D 119.5(4) . . ?
C1A C2A C3A 121.4(4) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C4A C3A C2A 119.3(4) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 122.0(5) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
C4A C5A C6A 116.3(4) . . ?
C4A C5A C7A 120.7(4) . . ?
C6A C5A C7A 123.0(4) . . ?
O1A C6A C1A 115.0(4) . . ?
O1A C6A C5A 121.7(4) . . ?
C1A C6A C5A 123.3(4) . . ?
C5A C7A C1B 115.8(3) . . ?
C5A C7A H7A1 108.3 . . ?
C1B C7A H7A1 108.3 . . ?
C5A C7A H7A2 108.3 . . ?
C1B C7A H7A2 108.3 . . ?
H7A1 C7A H7A2 107.4 . . ?
C6A O1A H1A 109.5 . . ?
C6B C1B C2B 116.2(4) . . ?
C6B C1B C7A 123.1(4) . . ?
C2B C1B C7A 120.7(4) . . ?
C3B C2B C1B 122.3(4) . . ?
C3B C2B H2B 118.9 . . ?
C1B C2B H2B 118.9 . . ?
C2B C3B C4B 119.3(4) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C5B C4B C3B 121.4(4) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C4B C5B C6B 116.5(4) . . ?
C4B C5B C7B 121.4(4) . . ?
C6B C5B C7B 122.0(4) . . ?
C1B C6B C5B 124.3(4) . . ?
C1B C6B O1B 118.4(4) . . ?
C5B C6B O1B 117.2(4) . . ?
C5B C7B C1C 112.3(3) . . ?
C5B C7B H7B1 109.2 . . ?
C1C C7B H7B1 109.2 . . ?
C5B C7B H7B2 109.2 . . ?
C1C C7B H7B2 109.2 . . ?
H7B1 C7B H7B2 107.9 . . ?
C6B O1B P1B 124.5(3) . . ?
O2B P1B O4B 112.92(17) . . ?
O2B P1B O3B 115.43(17) . . ?
O4B P1B O3B 112.75(17) . . ?
O2B P1B O1B 107.28(16) . . ?
O4B P1B O1B 106.13(15) . . ?
O3B P1B O1B 101.01(15) . . ?
C6C C1C C2C 117.4(4) . . ?
C6C C1C C7B 123.7(4) . . ?
C2C C1C C7B 118.8(4) . . ?
C3C C2C C1C 121.7(4) . . ?
C3C C2C H2C 119.2 . . ?
C1C C2C H2C 119.2 . . ?
C2C C3C C4C 119.2(4) . . ?
C2C C3C H3C 120.4 . . ?
C4C C3C H3C 120.4 . . ?
C3C C4C C5C 121.7(4) . . ?
C3C C4C H4C 119.1 . . ?
C5C C4C H4C 119.1 . . ?
C4C C5C C6C 116.9(4) . . ?
C4C C5C C7C 120.4(4) . . ?
C6C C5C C7C 122.5(4) . . ?
C1C C6C O1C 122.2(4) . . ?
C1C C6C C5C 123.1(4) . . ?
O1C C6C C5C 114.7(4) . . ?
C5C C7C C1D 109.0(4) . . ?
C5C C7C H7C1 109.9 . . ?
C1D C7C H7C1 109.9 . . ?
C5C C7C H7C2 109.9 . . ?
C1D C7C H7C2 109.9 . . ?
H7C1 C7C H7C2 108.3 . . ?
C6C O1C H1C 109.5 . . ?
C2D C1D C6D 117.6(4) . . ?
C2D C1D C7C 120.1(4) . . ?
C6D C1D C7C 122.2(4) . . ?
C3D C2D C1D 121.0(4) . . ?
C3D C2D H2D 119.5 . . ?
C1D C2D H2D 119.5 . . ?
C4D C3D C2D 120.2(4) . . ?
C4D C3D H3D 119.9 . . ?
C2D C3D H3D 119.9 . . ?
C3D C4D C5D 120.7(4) . . ?
C3D C4D H4D 119.7 . . ?
C5D C4D H4D 119.7 . . ?
C4D C5D C6D 118.2(4) . . ?
C4D C5D C7D 119.6(4) . . ?
C6D C5D C7D 122.1(4) . . ?
C5D C6D C1D 122.0(4) . . ?
C5D C6D O1D 119.6(4) . . ?
C1D C6D O1D 118.3(4) . . ?
C1A C7D C5D 111.9(4) . . ?
C1A C7D H7D1 109.2 . . ?
C5D C7D H7D1 109.2 . . ?
C1A C7D H7D2 109.2 . . ?
C5D C7D H7D2 109.2 . . ?
H7D1 C7D H7D2 107.9 . . ?
C6D O1D P1D 120.9(2) . . ?
P1D O2D H2DO 116.3 . . ?
O3D P1D O4D 114.23(15) . . ?
O3D P1D O2D 108.17(16) . . ?
O4D P1D O2D 113.39(16) . . ?
O3D P1D O1D 109.34(16) . . ?
O4D P1D O1D 105.46(15) . . ?
O2D P1D O1D 105.85(15) . . ?
N6X C3X N3X 121.0(4) . . ?
N6X C3X N1X 117.8(4) . . ?
N3X C3X N1X 121.2(4) . . ?
N4X C1X N2X 120.0(4) . . ?
N4X C1X N1X 117.5(4) . . ?
N2X C1X N1X 122.5(4) . . ?
N5X C2X N3X 117.0(4) . . ?
N5X C2X N2X 116.8(4) . . ?
N3X C2X N2X 126.2(4) . . ?
C1X N1X C3X 119.6(4) . . ?
C1X N1X H1X 120.2 . . ?
C3X N1X H1X 120.2 . . ?
C1X N2X C2X 114.6(4) . . ?
C3X N3X C2X 115.7(4) . . ?
C3X N6X H6X1 120.0 . . ?
C3X N6X H6X2 120.0 . . ?
H6X1 N6X H6X2 120.0 . . ?
C1X N4X H4X1 120.0 . . ?
C1X N4X H4X2 120.0 . . ?
H4X1 N4X H4X2 120.0 . . ?
C2X N5X H5X1 120.0 . . ?
C2X N5X H5X2 120.0 . . ?
H5X1 N5X H5X2 120.0 . . ?
N6Y C3Y N3Y 119.4(4) . . ?
N6Y C3Y N1Y 118.3(4) . . ?
N3Y C3Y N1Y 122.3(4) . . ?
N2Y C1Y N4Y 120.1(4) . . ?
N2Y C1Y N1Y 121.5(4) . . ?
N4Y C1Y N1Y 118.3(4) . . ?
N5Y C2Y N3Y 117.2(4) . . ?
N5Y C2Y N2Y 117.0(4) . . ?
N3Y C2Y N2Y 125.8(4) . . ?
C3Y N1Y C1Y 119.1(4) . . ?
C3Y N1Y H1Y 120.4 . . ?
C1Y N1Y H1Y 120.4 . . ?
C1Y N2Y C2Y 116.1(4) . . ?
C3Y N3Y C2Y 115.1(4) . . ?
C3Y N6Y H6Y1 120.0 . . ?
C3Y N6Y H6Y2 120.0 . . ?
H6Y1 N6Y H6Y2 120.0 . . ?
C1Y N4Y H4Y1 120.0 . . ?
C1Y N4Y H4Y2 120.0 . . ?
H4Y1 N4Y H4Y2 120.0 . . ?
C2Y N5Y H5Y1 120.0 . . ?
C2Y N5Y H5Y2 120.0 . . ?
H5Y1 N5Y H5Y2 120.0 . . ?
N5Z C2Z N3Z 116.7(4) . . ?
N5Z C2Z N2Z 117.0(4) . . ?
N3Z C2Z N2Z 126.2(4) . . ?
N4Z C1Z N2Z 121.0(4) . . ?
N4Z C1Z N1Z 117.1(4) . . ?
N2Z C1Z N1Z 121.9(4) . . ?
N6Z C3Z N3Z 121.1(4) . . ?
N6Z C3Z N1Z 116.8(4) . . ?
N3Z C3Z N1Z 122.1(4) . . ?
C3Z N3Z C2Z 115.3(4) . . ?
C1Z N2Z C2Z 115.3(4) . . ?
C3Z N1Z C1Z 118.9(4) . . ?
C3Z N1Z H1Z 120.5 . . ?
C1Z N1Z H1Z 120.5 . . ?
C3Z N6Z H6Z1 120.0 . . ?
C3Z N6Z H6Z2 120.0 . . ?
H6Z1 N6Z H6Z2 120.0 . . ?
C2Z N5Z H5Z1 120.0 . . ?
C2Z N5Z H5Z2 120.0 . . ?
H5Z1 N5Z H5Z2 120.0 . . ?
C1Z N4Z H4Z1 120.0 . . ?
C1Z N4Z H4Z2 120.0 . . ?
H4Z1 N4Z H4Z2 120.0 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 112.5(4) . . ?
O1S C2S H2S1 109.1 . . ?
C1S C2S H2S1 109.1 . . ?
O1S C2S H2S2 109.1 . . ?
C1S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.8 . . ?
C2S O1S H1S 109.5 . . ?
H1W1 O1W H1W2 102.4 . . ?
H2W1 O2W H2W2 107.7 . . ?
H3W1 O3W H3W2 102.2 . . ?
H4W1 O4W H4W2 107.7 . . ?
H5W1 O5W H5W2 116.4 . . ?
H6W1 O6W H6W2 107.7 . . ?
H7W1 O7W H7W2 108.7 . . ?
H8W1 O8W H8W2 107.7 . . ?
H9W1 O9W H9W2 109.0 . . ?
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
C1A C2A 1.374(6) . ?
C1A C6A 1.389(6) . ?
C1A C7D 1.514(6) . ?
C2A C3A 1.384(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.377(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(6) . ?
C5A C7A 1.515(6) . ?
C6A O1A 1.386(5) . ?
C7A C1B 1.521(6) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
O1A H1A 0.8400 . ?
C1B C6B 1.386(6) . ?
C1B C2B 1.399(5) . ?
C2B C3B 1.370(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.399(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.389(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(6) . ?
C5B C7B 1.517(6) . ?
C6B O1B 1.420(5) . ?
C7B C1C 1.524(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
O1B P1B 1.654(3) . ?
O2B P1B 1.512(3) . ?
O3B P1B 1.519(3) . ?
O4B P1B 1.518(3) . ?
C1C C6C 1.384(6) . ?
C1C C2C 1.391(5) . ?
C2C C3C 1.385(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.387(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.389(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.407(6) . ?
C5C C7C 1.510(6) . ?
C6C O1C 1.394(4) . ?
C7C C1D 1.521(5) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
O1C H1C 0.8400 . ?
C1D C2D 1.388(5) . ?
C1D C6D 1.393(6) . ?
C2D C3D 1.380(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.373(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.387(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.388(6) . ?
C5D C7D 1.529(5) . ?
C6D O1D 1.416(4) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
O1D P1D 1.620(3) . ?
O2D P1D 1.550(3) . ?
O2D H2DO 1.1088 . ?
O3D P1D 1.503(3) . ?
O4D P1D 1.505(3) . ?
C3X N6X 1.325(5) . ?
C3X N3X 1.334(5) . ?
C3X N1X 1.358(5) . ?
C1X N4X 1.329(5) . ?
C1X N2X 1.330(5) . ?
C1X N1X 1.353(5) . ?
C2X N5X 1.326(5) . ?
C2X N3X 1.355(5) . ?
C2X N2X 1.360(5) . ?
N1X H1X 0.8800 . ?
N6X H6X1 0.8800 . ?
N6X H6X2 0.8800 . ?
N4X H4X1 0.8800 . ?
N4X H4X2 0.8800 . ?
N5X H5X1 0.8800 . ?
N5X H5X2 0.8800 . ?
C3Y N6Y 1.322(5) . ?
C3Y N3Y 1.331(5) . ?
C3Y N1Y 1.363(5) . ?
C1Y N2Y 1.323(5) . ?
C1Y N4Y 1.323(5) . ?
C1Y N1Y 1.366(5) . ?
C2Y N5Y 1.309(5) . ?
C2Y N3Y 1.359(5) . ?
C2Y N2Y 1.362(5) . ?
N1Y H1Y 0.8800 . ?
N6Y H6Y1 0.8800 . ?
N6Y H6Y2 0.8800 . ?
N4Y H4Y1 0.8800 . ?
N4Y H4Y2 0.8800 . ?
N5Y H5Y1 0.8800 . ?
N5Y H5Y2 0.8800 . ?
C2Z N5Z 1.316(4) . ?
C2Z N3Z 1.358(5) . ?
C2Z N2Z 1.366(5) . ?
C1Z N4Z 1.324(5) . ?
C1Z N2Z 1.325(5) . ?
C1Z N1Z 1.372(5) . ?
C3Z N6Z 1.320(5) . ?
C3Z N3Z 1.329(5) . ?
C3Z N1Z 1.367(5) . ?
N1Z H1Z 0.8800 . ?
N6Z H6Z1 0.8800 . ?
N6Z H6Z2 0.8800 . ?
N5Z H5Z1 0.8800 . ?
N5Z H5Z2 0.8800 . ?
N4Z H4Z1 0.8800 . ?
N4Z H4Z2 0.8800 . ?
C1S C2S 1.509(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.436(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S H1S 0.8400 . ?
O1W H1W1 0.8499 . ?
O1W H1W2 1.0119 . ?
O2W H2W1 0.8500 . ?
O2W H2W2 0.8501 . ?
O3W H3W1 1.0646 . ?
O3W H3W2 0.9043 . ?
O4W H4W1 0.8501 . ?
O4W H4W2 0.8501 . ?
O5W H5W1 1.2684 . ?
O5W H5W2 1.1883 . ?
O6W H6W1 0.8500 . ?
O6W H6W2 0.8502 . ?
O7W H7W1 1.1951 . ?
O7W H7W2 1.1028 . ?
O8W H8W1 0.8500 . ?
O8W H8W2 0.8500 . ?
O9W H9W1 0.8501 . ?
O9W H9W2 1.0958 . ?
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
O1A H1A O1B 0.84 1.92 2.725(4) 158.9 .
O2D H2DO O2B 1.11 1.45 2.542(4) 166.0 4_566
O1C H1C O1B 0.84 2.12 2.797(4) 136.9 .
O1C H1C O3B 0.84 2.50 3.187(3) 139.7 .
N1X H1X O1W 0.88 1.83 2.677(4) 159.7 .
N6X H6X1 N2X 0.88 2.14 3.023(5) 176.4 2_645
N6X H6X2 O8W 0.88 2.18 2.882(5) 136.8 4_565
N6X H6X2 O6W 0.88 2.66 3.259(4) 126.5 1_545
N4X H4X1 N3X 0.88 2.09 2.966(5) 174.6 2_655
N4X H4X2 O1W 0.88 2.34 3.059(4) 138.5 .
N4X H4X2 O2W 0.88 2.46 3.165(5) 137.0 .
N5X H5X1 O2W 0.88 2.31 3.148(4) 158.6 2_645
N5X H5X2 O6W 0.88 2.17 3.003(5) 157.5 2_645
N1Y H1Y O3B 0.88 1.84 2.691(4) 163.7 .
N6Y H6Y1 N2Z 0.88 2.15 3.023(5) 173.0 1_545
N6Y H6Y2 O1S 0.88 2.17 2.844(4) 132.9 .
N4Y H4Y1 N3Z 0.88 2.19 3.063(5) 173.4 .
N4Y H4Y2 O4B 0.88 1.97 2.843(4) 168.9 .
N5Y H5Y1 O9W 0.88 1.98 2.806(4) 154.7 3_666
N5Y H5Y2 O3W 0.88 2.09 2.944(5) 163.7 3_666
N1Z H1Z O4D 0.88 1.84 2.691(4) 161.8 2_656
N6Z H6Z1 N2Y 0.88 2.13 3.003(5) 172.2 .
N6Z H6Z2 O3W 0.88 2.21 2.885(4) 133.3 3_666
N6Z H6Z2 O4D 0.88 2.54 3.222(4) 134.9 2_656
N5Z H5Z2 O1S 0.88 2.05 2.908(4) 166.2 1_565
N5Z H5Z1 O8W 0.88 2.16 2.888(4) 139.1 .
N4Z H4Z1 N3Y 0.88 2.26 3.133(5) 174.0 1_565
N4Z H4Z2 O3D 0.88 2.04 2.895(4) 164.3 2_656
O1S H1S O3D 0.84 1.99 2.770(4) 153.6 4_565
O1S H1S O2D 0.84 2.61 3.291(4) 138.9 4_565
O1W H1W1 O3B 0.85 1.89 2.722(4) 165.0 4_565
O1W H1W2 O1D 1.01 2.11 2.968(4) 141.7 4_565
O1W H1W2 O1A 1.01 2.30 3.079(4) 133.1 4_565
O2W H2W1 O4D 0.85 1.91 2.759(4) 172.4 4_565
O2W H2W2 O1C 0.85 2.24 3.048(4) 157.8 4_565
O3W H3W1 O2B 1.06 1.98 2.972(4) 154.0 .
O3W H3W1 O4B 1.06 2.37 3.201(4) 134.2 .
O3W H3W2 O4W 0.90 1.90 2.791(6) 166.0 .
O4W H4W1 O2W 0.85 1.97 2.799(5) 164.0 .
O4W H4W2 O5W 0.85 2.36 3.049(5) 138.6 .
O5W H5W2 O2B 1.19 1.61 2.779(4) 166.9 .
O6W H6W1 O4W 0.85 1.93 2.726(5) 156.4 .
O6W H6W2 O9W 0.85 2.01 2.821(4) 158.7 .
O7W H7W1 O4B 1.20 1.61 2.790(4) 166.5 .
O7W H7W2 O5W 1.10 1.88 2.897(5) 150.9 .
O8W H8W2 O6W 0.85 1.99 2.725(4) 143.9 4_576
O8W H8W1 O4B 0.85 1.96 2.731(4) 150.2 .
O9W H9W1 O7W 0.85 1.87 2.704(4) 168.2 .
O9W H9W2 O3D 1.10 1.67 2.755(4) 171.6 4_575
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
C6A C1A C2A C3A -1.1(6) . . . . ?
C7D C1A C2A C3A 177.8(4) . . . . ?
C1A C2A C3A C4A 1.2(7) . . . . ?
C2A C3A C4A C5A 0.1(7) . . . . ?
C3A C4A C5A C6A -1.2(6) . . . . ?
C3A C4A C5A C7A -179.2(4) . . . . ?
C2A C1A C6A O1A 178.2(3) . . . . ?
C7D C1A C6A O1A -0.8(6) . . . . ?
C2A C1A C6A C5A -0.1(6) . . . . ?
C7D C1A C6A C5A -179.1(4) . . . . ?
C4A C5A C6A O1A -176.9(3) . . . . ?
C7A C5A C6A O1A 1.0(6) . . . . ?
C4A C5A C6A C1A 1.2(6) . . . . ?
C7A C5A C6A C1A 179.1(4) . . . . ?
C4A C5A C7A C1B -110.6(5) . . . . ?
C6A C5A C7A C1B 71.6(5) . . . . ?
C5A C7A C1B C6B -98.7(5) . . . . ?
C5A C7A C1B C2B 81.8(5) . . . . ?
C6B C1B C2B C3B 0.5(6) . . . . ?
C7A C1B C2B C3B 180.0(4) . . . . ?
C1B C2B C3B C4B 0.9(7) . . . . ?
C2B C3B C4B C5B 0.2(7) . . . . ?
C3B C4B C5B C6B -2.4(6) . . . . ?
C3B C4B C5B C7B 175.2(4) . . . . ?
C2B C1B C6B C5B -2.9(7) . . . . ?
C7A C1B C6B C5B 177.6(4) . . . . ?
C2B C1B C6B O1B -178.5(4) . . . . ?
C7A C1B C6B O1B 2.0(6) . . . . ?
C4B C5B C6B C1B 3.9(7) . . . . ?
C7B C5B C6B C1B -173.7(4) . . . . ?
C4B C5B C6B O1B 179.5(3) . . . . ?
C7B C5B C6B O1B 1.9(6) . . . . ?
C4B C5B C7B C1C -83.4(5) . . . . ?
C6B C5B C7B C1C 94.1(5) . . . . ?
C1B C6B O1B P1B -95.3(4) . . . . ?
C5B C6B O1B P1B 88.8(4) . . . . ?
C6B O1B P1B O2B -26.1(4) . . . . ?
C6B O1B P1B O4B 94.9(3) . . . . ?
C6B O1B P1B O3B -147.3(3) . . . . ?
C5B C7B C1C C6C -85.0(5) . . . . ?
C5B C7B C1C C2C 91.6(5) . . . . ?
C6C C1C C2C C3C -0.1(6) . . . . ?
C7B C1C C2C C3C -176.8(4) . . . . ?
C1C C2C C3C C4C 1.2(6) . . . . ?
C2C C3C C4C C5C -0.9(6) . . . . ?
C3C C4C C5C C6C -0.6(6) . . . . ?
C3C C4C C5C C7C 173.8(4) . . . . ?
C2C C1C C6C O1C 177.5(4) . . . . ?
C7B C1C C6C O1C -5.9(6) . . . . ?
C2C C1C C6C C5C -1.5(6) . . . . ?
C7B C1C C6C C5C 175.0(4) . . . . ?
C4C C5C C6C C1C 1.9(6) . . . . ?
C7C C5C C6C C1C -172.4(4) . . . . ?
C4C C5C C6C O1C -177.3(3) . . . . ?
C7C C5C C6C O1C 8.5(6) . . . . ?
C4C C5C C7C C1D -90.9(5) . . . . ?
C6C C5C C7C C1D 83.1(5) . . . . ?
C5C C7C C1D C2D 66.4(5) . . . . ?
C5C C7C C1D C6D -110.3(5) . . . . ?
C6D C1D C2D C3D 2.6(6) . . . . ?
C7C C1D C2D C3D -174.3(4) . . . . ?
C1D C2D C3D C4D 2.6(7) . . . . ?
C2D C3D C4D C5D -4.0(7) . . . . ?
C3D C4D C5D C6D 0.2(6) . . . . ?
C3D C4D C5D C7D 176.2(4) . . . . ?
C4D C5D C6D C1D 5.2(6) . . . . ?
C7D C5D C6D C1D -170.7(4) . . . . ?
C4D C5D C6D O1D -175.5(4) . . . . ?
C7D C5D C6D O1D 8.6(6) . . . . ?
C2D C1D C6D C5D -6.5(6) . . . . ?
C7C C1D C6D C5D 170.3(4) . . . . ?
C2D C1D C6D O1D 174.1(4) . . . . ?
C7C C1D C6D O1D -9.1(6) . . . . ?
C2A C1A C7D C5D 109.9(5) . . . . ?
C6A C1A C7D C5D -71.1(5) . . . . ?
C4D C5D C7D C1A -64.6(5) . . . . ?
C6D C5D C7D C1A 111.2(5) . . . . ?
C5D C6D O1D P1D 88.6(4) . . . . ?
C1D C6D O1D P1D -92.0(4) . . . . ?
C6D O1D P1D O3D -92.6(3) . . . . ?
C6D O1D P1D O4D 144.1(3) . . . . ?
C6D O1D P1D O2D 23.7(3) . . . . ?
N4X C1X N1X C3X -178.3(4) . . . . ?
N2X C1X N1X C3X 2.9(6) . . . . ?
N6X C3X N1X C1X 179.7(4) . . . . ?
N3X C3X N1X C1X -1.2(6) . . . . ?
N4X C1X N2X C2X -179.6(4) . . . . ?
N1X C1X N2X C2X -0.9(6) . . . . ?
N5X C2X N2X C1X 177.4(3) . . . . ?
N3X C2X N2X C1X -3.1(6) . . . . ?
N6X C3X N3X C2X 176.8(4) . . . . ?
N1X C3X N3X C2X -2.3(6) . . . . ?
N5X C2X N3X C3X -175.8(4) . . . . ?
N2X C2X N3X C3X 4.7(6) . . . . ?
N6Y C3Y N1Y C1Y 179.0(4) . . . . ?
N3Y C3Y N1Y C1Y -1.3(6) . . . . ?
N2Y C1Y N1Y C3Y -1.6(6) . . . . ?
N4Y C1Y N1Y C3Y -179.8(4) . . . . ?
N4Y C1Y N2Y C2Y -179.0(4) . . . . ?
N1Y C1Y N2Y C2Y 2.9(6) . . . . ?
N5Y C2Y N2Y C1Y 178.0(3) . . . . ?
N3Y C2Y N2Y C1Y -1.6(6) . . . . ?
N6Y C3Y N3Y C2Y -177.8(4) . . . . ?
N1Y C3Y N3Y C2Y 2.4(6) . . . . ?
N5Y C2Y N3Y C3Y 179.4(4) . . . . ?
N2Y C2Y N3Y C3Y -1.0(6) . . . . ?
N6Z C3Z N3Z C2Z -179.9(4) . . . . ?
N1Z C3Z N3Z C2Z 0.4(6) . . . . ?
N5Z C2Z N3Z C3Z -177.1(3) . . . . ?
N2Z C2Z N3Z C3Z 3.6(6) . . . . ?
N4Z C1Z N2Z C2Z -177.7(4) . . . . ?
N1Z C1Z N2Z C2Z 0.9(6) . . . . ?
N5Z C2Z N2Z C1Z 176.5(3) . . . . ?
N3Z C2Z N2Z C1Z -4.2(6) . . . . ?
N6Z C3Z N1Z C1Z 177.0(4) . . . . ?
N3Z C3Z N1Z C1Z -3.3(6) . . . . ?
N4Z C1Z N1Z C3Z -178.7(3) . . . . ?
N2Z C1Z N1Z C3Z 2.7(6) . . . . ?
