#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/19/7011976.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_7011976
loop_
_publ_author_name
'Flor de María Ramírez'
'Sabi Varbanov'
'Corine Cécile'
'Gilles Muller'
'Nicolas Fatin-Rouge'
'Rosario Scopelliti'
'Jean-Claude G. Bünzli'
_publ_section_title
;
 A p-tert-butylcalix[6]arene bearing phosphinoyl pendant arms for the
 complexation and sensitisation of lanthanide ions
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4505
_journal_page_last               4513
_journal_paper_doi               10.1039/b206238k
_journal_year                    2002
_chemical_formula_moiety         'C84 H126 O12 P6, 0.5(C7 H8), 13(H2 O)'
_chemical_formula_sum            'C87.5 H156 O25 P6'
_chemical_formula_weight         1793.94
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.552(11)
_cell_length_b                   30.500(14)
_cell_length_c                   27.111(3)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      10.98455
_cell_measurement_theta_min      1.35455
_cell_volume                     20420(13)
_computing_cell_refinement
'Oxford Diffraction CrysAlis RED, release 1.6.9 beta'
_computing_data_collection       'marresearch mar345, release 1.2.11'
_computing_data_reduction
'Oxford Diffraction CrysAlis RED, release 1.6.9 beta'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 degrees and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_av_sigmaI/netI    0.3410
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            104975
_diffrn_reflns_theta_full        24.54
_diffrn_reflns_theta_max         24.54
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7768
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1985
_refine_ls_number_reflns         31919
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.3105
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.3378
_reflns_number_gt                6138
_reflns_number_total             31919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206238k.txt
_cod_data_source_block           bunz47
_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 
;
_cod_original_cell_volume        20419(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C87.50 H156 O25 P6'
_cod_database_code               7011976
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
P1A P 0.37538(12) 0.74927(10) 0.38913(8) 0.073 Uani 1 1 d . . .
P2A P 0.45881(13) 0.58858(13) 0.38262(12) 0.099 Uani 1 1 d . . .
P3A P 0.46420(12) 0.71893(12) 0.57360(9) 0.087 Uani 1 1 d . . .
P4A P 0.40876(14) 0.85925(14) 0.67486(11) 0.111 Uani 1 1 d . . .
P5A P 0.43569(14) 0.91709(15) 0.44058(12) 0.114 Uani 1 1 d . . .
P6A P 0.40394(13) 0.87725(13) 0.22959(10) 0.095 Uani 1 1 d . . .
O1A O 0.3329(2) 0.7075(2) 0.29974(19) 0.071 Uani 1 1 d . . .
O2A O 0.3647(3) 0.6175(2) 0.38625(19) 0.071 Uani 1 1 d . . .
O3A O 0.3610(3) 0.7001(2) 0.5219(2) 0.082 Uani 1 1 d . . .
O4A O 0.3558(3) 0.8261(2) 0.5840(2) 0.080 Uani 1 1 d . . .
O5A O 0.3333(3) 0.8887(3) 0.4022(2) 0.092 Uani 1 1 d . . .
O6A O 0.3261(3) 0.8617(2) 0.2779(2) 0.076 Uani 1 1 d . . .
O7A O 0.4142(3) 0.7151(2) 0.4166(2) 0.078 Uani 1 1 d . . .
O8A O 0.4906(4) 0.5480(3) 0.3768(4) 0.160 Uani 1 1 d . . .
O9A O 0.4568(3) 0.7223(3) 0.6261(2) 0.105 Uani 1 1 d . . .
O10A O 0.4035(3) 0.8979(3) 0.7082(2) 0.114 Uani 1 1 d . . .
O11A O 0.4522(4) 0.8694(4) 0.4626(3) 0.153 Uani 1 1 d . . .
O12A O 0.4425(3) 0.8941(3) 0.2763(2) 0.111 Uani 1 1 d . . .
C1A C 0.2899(4) 0.7006(3) 0.2567(3) 0.063 Uani 1 1 d . . .
C2A C 0.2682(4) 0.7349(3) 0.2239(3) 0.067 Uani 1 1 d . . .
C3A C 0.2263(4) 0.7236(4) 0.1805(3) 0.072 Uani 1 1 d . . .
H3A H 0.2106 0.7463 0.1573 0.086 Uiso 1 1 calc R . .
C4A C 0.2072(4) 0.6821(4) 0.1699(3) 0.073 Uani 1 1 d . . .
C5A C 0.2325(4) 0.6487(3) 0.2032(3) 0.072 Uani 1 1 d . . .
H5A H 0.2212 0.6193 0.1951 0.086 Uiso 1 1 calc R . .
C6A C 0.2733(4) 0.6565(3) 0.2474(3) 0.065 Uani 1 1 d . . .
C7A C 0.2979(4) 0.6194(3) 0.2830(3) 0.072 Uani 1 1 d . . .
H7A1 H 0.3376 0.6233 0.2946 0.086 Uiso 1 1 calc R . .
H7A2 H 0.2906 0.5911 0.2646 0.086 Uiso 1 1 calc R . .
C8A C 0.3079(4) 0.6156(3) 0.3786(3) 0.068 Uani 1 1 d . . .
C9A C 0.2738(4) 0.6184(3) 0.3298(3) 0.057 Uani 1 1 d . . .
C10A C 0.2192(4) 0.6197(3) 0.3234(3) 0.064 Uani 1 1 d . . .
H10A H 0.1962 0.6209 0.2897 0.077 Uiso 1 1 calc R . .
C11A C 0.1960(4) 0.6193(3) 0.3650(3) 0.068 Uani 1 1 d . . .
C12A C 0.2311(3) 0.6183(3) 0.4141(3) 0.064 Uani 1 1 d . . .
H12A H 0.2161 0.6185 0.4427 0.077 Uiso 1 1 calc R . .
C13A C 0.2861(4) 0.6170(3) 0.4222(3) 0.059 Uani 1 1 d . . .
C14A C 0.3268(4) 0.6135(4) 0.4748(3) 0.083 Uani 1 1 d . . .
H14A H 0.3352 0.5821 0.4822 0.100 Uiso 1 1 calc R . .
H14B H 0.3609 0.6281 0.4728 0.100 Uiso 1 1 calc R . .
C15A C 0.3239(4) 0.6749(3) 0.5402(3) 0.064 Uani 1 1 d . . .
C16A C 0.3089(4) 0.6333(4) 0.5198(3) 0.067 Uani 1 1 d . . .
C17A C 0.2712(4) 0.6091(4) 0.5390(3) 0.076 Uani 1 1 d . . .
H17A H 0.2613 0.5805 0.5264 0.092 Uiso 1 1 calc R . .
C18A C 0.2486(4) 0.6265(4) 0.5760(3) 0.070 Uani 1 1 d . . .
C19A C 0.2634(4) 0.6682(4) 0.5936(3) 0.078 Uani 1 1 d . . .
H19A H 0.2469 0.6810 0.6178 0.094 Uiso 1 1 calc R . .
C20A C 0.3023(4) 0.6925(4) 0.5768(3) 0.071 Uani 1 1 d . . .
C21A C 0.3150(4) 0.7395(4) 0.5928(3) 0.077 Uani 1 1 d . . .
H21A H 0.3546 0.7441 0.6007 0.093 Uiso 1 1 calc R . .
H21B H 0.3033 0.7452 0.6244 0.093 Uiso 1 1 calc R . .
C22A C 0.3072(4) 0.8148(4) 0.5479(3) 0.074 Uani 1 1 d . . .
C23A C 0.2873(4) 0.7719(3) 0.5522(3) 0.066 Uani 1 1 d . . .
C24A C 0.2397(4) 0.7613(4) 0.5173(3) 0.076 Uani 1 1 d . . .
H24A H 0.2240 0.7335 0.5200 0.091 Uiso 1 1 calc R . .
C25A C 0.2132(4) 0.7897(4) 0.4780(3) 0.078 Uani 1 1 d . . .
C26A C 0.2370(4) 0.8293(4) 0.4747(3) 0.078 Uani 1 1 d . . .
H26A H 0.2200 0.8485 0.4477 0.094 Uiso 1 1 calc R . .
C27A C 0.2844(4) 0.8432(4) 0.5084(3) 0.074 Uani 1 1 d . . .
C28A C 0.3121(4) 0.8877(4) 0.5027(3) 0.083 Uani 1 1 d . . .
H28A H 0.3161 0.9051 0.5343 0.100 Uiso 1 1 calc R . .
H28B H 0.3488 0.8821 0.4982 0.100 Uiso 1 1 calc R . .
C29A C 0.2892(4) 0.9122(4) 0.4097(4) 0.080 Uani 1 1 d . . .
C30A C 0.2803(4) 0.9138(4) 0.4581(3) 0.078 Uani 1 1 d . . .
C31A C 0.2352(5) 0.9385(4) 0.4643(4) 0.086 Uani 1 1 d . . .
H31A H 0.2294 0.9408 0.4975 0.103 Uiso 1 1 calc R . .
C32A C 0.1993(4) 0.9594(4) 0.4239(4) 0.078 Uani 1 1 d . . .
C33A C 0.2102(4) 0.9569(3) 0.3764(3) 0.071 Uani 1 1 d . . .
H33A H 0.1875 0.9725 0.3487 0.085 Uiso 1 1 calc R . .
C34A C 0.2536(4) 0.9322(3) 0.3675(3) 0.074 Uani 1 1 d . . .
C35A C 0.2582(4) 0.9267(4) 0.3127(3) 0.082 Uani 1 1 d . . .
H35A H 0.2368 0.9500 0.2913 0.098 Uiso 1 1 calc R . .
H35B H 0.2965 0.9307 0.3122 0.098 Uiso 1 1 calc R . .
C36A C 0.2713(4) 0.8529(3) 0.2734(3) 0.067 Uani 1 1 d . . .
C37A C 0.2387(4) 0.8824(3) 0.2897(3) 0.071 Uani 1 1 d . . .
C38A C 0.1841(4) 0.8725(3) 0.2845(3) 0.077 Uani 1 1 d . . .
H38A H 0.1621 0.8930 0.2964 0.092 Uiso 1 1 calc R . .
C39A C 0.1612(4) 0.8341(3) 0.2629(3) 0.066 Uani 1 1 d . . .
C40A C 0.1969(4) 0.8038(3) 0.2485(3) 0.077 Uani 1 1 d . . .
H40A H 0.1826 0.7762 0.2353 0.093 Uiso 1 1 calc R . .
C41A C 0.2512(4) 0.8117(3) 0.2525(3) 0.064 Uani 1 1 d . . .
C42A C 0.2883(4) 0.7808(3) 0.2340(3) 0.063 Uani 1 1 d . . .
H42A H 0.2947 0.7929 0.2022 0.076 Uiso 1 1 calc R . .
H42B H 0.3236 0.7800 0.2598 0.076 Uiso 1 1 calc R . .
C43A C 0.1591(4) 0.6716(3) 0.1243(3) 0.068 Uani 1 1 d . . .
C44A C 0.1150(4) 0.6488(4) 0.1427(4) 0.096 Uani 1 1 d . . .
H44A H 0.1021 0.6682 0.1659 0.144 Uiso 1 1 calc R . .
H44B H 0.1295 0.6218 0.1607 0.144 Uiso 1 1 calc R . .
H44C H 0.0848 0.6416 0.1133 0.144 Uiso 1 1 calc R . .
C45A C 0.1346(5) 0.7137(4) 0.0961(3) 0.095 Uani 1 1 d . . .
H45A H 0.1049 0.7059 0.0666 0.143 Uiso 1 1 calc R . .
H45B H 0.1625 0.7296 0.0844 0.143 Uiso 1 1 calc R . .
H45C H 0.1207 0.7324 0.1193 0.143 Uiso 1 1 calc R . .
C46A C 0.1778(4) 0.6411(4) 0.0863(3) 0.092 Uani 1 1 d . . .
H46A H 0.1462 0.6312 0.0599 0.138 Uiso 1 1 calc R . .
H46B H 0.1968 0.6157 0.1047 0.138 Uiso 1 1 calc R . .
H46C H 0.2023 0.6572 0.0703 0.138 Uiso 1 1 calc R . .
C47A C 0.1346(4) 0.6169(4) 0.3572(3) 0.073 Uani 1 1 d . . .
C48A C 0.1059(5) 0.6508(5) 0.3177(4) 0.116 Uani 1 1 d . . .
H48A H 0.0667 0.6464 0.3102 0.174 Uiso 1 1 calc R . .
H48B H 0.1179 0.6473 0.2864 0.174 Uiso 1 1 calc R . .
H48C H 0.1149 0.6804 0.3314 0.174 Uiso 1 1 calc R . .
C49A C 0.1156(4) 0.6231(4) 0.4045(3) 0.109 Uani 1 1 d . . .
H49A H 0.1256 0.6524 0.4183 0.164 Uiso 1 1 calc R . .
H49B H 0.1326 0.6010 0.4298 0.164 Uiso 1 1 calc R . .
H49C H 0.0761 0.6197 0.3962 0.164 Uiso 1 1 calc R . .
C50A C 0.1173(5) 0.5703(5) 0.3350(5) 0.130 Uani 1 1 d . . .
H50A H 0.1333 0.5480 0.3604 0.196 Uiso 1 1 calc R . .
H50B H 0.1300 0.5658 0.3042 0.196 Uiso 1 1 calc R . .
H50C H 0.0777 0.5679 0.3264 0.196 Uiso 1 1 calc R . .
C51A C 0.2039(4) 0.5999(4) 0.5924(3) 0.082 Uani 1 1 d . . .
C52A C 0.1605(5) 0.5858(5) 0.5473(3) 0.120 Uani 1 1 d . . .
H52A H 0.1756 0.5656 0.5265 0.180 Uiso 1 1 calc R . .
H52B H 0.1456 0.6116 0.5269 0.180 Uiso 1 1 calc R . .
H52C H 0.1317 0.5711 0.5588 0.180 Uiso 1 1 calc R . .
C53A C 0.2313(5) 0.5572(4) 0.6182(4) 0.118 Uani 1 1 d . . .
H53A H 0.2608 0.5648 0.6479 0.178 Uiso 1 1 calc R . .
H53B H 0.2458 0.5406 0.5937 0.178 Uiso 1 1 calc R . .
H53C H 0.2044 0.5393 0.6291 0.178 Uiso 1 1 calc R . .
C54A C 0.1824(5) 0.6228(5) 0.6328(4) 0.124 Uani 1 1 d . . .
H54A H 0.1615 0.6020 0.6476 0.186 Uiso 1 1 calc R . .
H54B H 0.1590 0.6472 0.6172 0.186 Uiso 1 1 calc R . .
H54C H 0.2127 0.6340 0.6597 0.186 Uiso 1 1 calc R . .
C55A C 0.1605(4) 0.7768(4) 0.4378(3) 0.077 Uani 1 1 d . . .
C56A C 0.1307(5) 0.7400(4) 0.4580(4) 0.122 Uani 1 1 d . . .
H56A H 0.1539 0.7140 0.4652 0.183 Uiso 1 1 calc R . .
H56B H 0.0972 0.7327 0.4322 0.183 Uiso 1 1 calc R . .
H56C H 0.1219 0.7497 0.4893 0.183 Uiso 1 1 calc R . .
C57A C 0.1776(5) 0.7596(5) 0.3919(4) 0.150 Uani 1 1 d . . .
H57A H 0.1961 0.7829 0.3781 0.224 Uiso 1 1 calc R . .
H57B H 0.1455 0.7502 0.3657 0.224 Uiso 1 1 calc R . .
H57C H 0.2022 0.7347 0.4022 0.224 Uiso 1 1 calc R . .
C58A C 0.1215(5) 0.8153(4) 0.4270(5) 0.142 Uani 1 1 d . . .
H58A H 0.1162 0.8267 0.4592 0.212 Uiso 1 1 calc R . .
H58B H 0.0866 0.8057 0.4052 0.212 Uiso 1 1 calc R . .
H58C H 0.1364 0.8385 0.4096 0.212 Uiso 1 1 calc R . .
C59A C 0.1512(4) 0.9826(4) 0.4355(3) 0.080 Uani 1 1 d . . .
C60A C 0.1168(5) 1.0018(4) 0.3875(4) 0.114 Uani 1 1 d . . .
H60A H 0.0851 1.0160 0.3947 0.171 Uiso 1 1 calc R . .
H60B H 0.1047 0.9784 0.3623 0.171 Uiso 1 1 calc R . .
H60C H 0.1378 1.0234 0.3740 0.171 Uiso 1 1 calc R . .
C61A C 0.1707(5) 1.0200(4) 0.4740(3) 0.094 Uani 1 1 d . . .
H61A H 0.1902 1.0418 0.4591 0.142 Uiso 1 1 calc R . .
H61B H 0.1949 1.0081 0.5052 0.142 Uiso 1 1 calc R . .
H61C H 0.1394 1.0338 0.4823 0.142 Uiso 1 1 calc R . .
C62A C 0.1169(5) 0.9496(4) 0.4573(5) 0.119 Uani 1 1 d . . .
H62A H 0.0845 0.9643 0.4622 0.179 Uiso 1 1 calc R . .
H62B H 0.1384 0.9384 0.4901 0.179 Uiso 1 1 calc R . .
H62C H 0.1060 0.9252 0.4333 0.179 Uiso 1 1 calc R . .
C63A C 0.0998(4) 0.8248(4) 0.2500(3) 0.075 Uani 1 1 d . . .
C64A C 0.0724(5) 0.8489(5) 0.2834(4) 0.120 Uani 1 1 d . . .
H64A H 0.0907 0.8430 0.3192 0.179 Uiso 1 1 calc R . .
H64B H 0.0345 0.8394 0.2764 0.179 Uiso 1 1 calc R . .
H64C H 0.0737 0.8805 0.2768 0.179 Uiso 1 1 calc R . .
C65A C 0.0766(5) 0.8383(5) 0.1952(4) 0.125 Uani 1 1 d . . .
H65A H 0.0859 0.8689 0.1908 0.188 Uiso 1 1 calc R . .
H65B H 0.0372 0.8349 0.1862 0.188 Uiso 1 1 calc R . .
H65C H 0.0918 0.8196 0.1729 0.188 Uiso 1 1 calc R . .
C66A C 0.0906(4) 0.7758(4) 0.2553(4) 0.100 Uani 1 1 d . . .
H66A H 0.0990 0.7602 0.2267 0.150 Uiso 1 1 calc R . .
H66B H 0.0527 0.7706 0.2551 0.150 Uiso 1 1 calc R . .
H66C H 0.1143 0.7652 0.2874 0.150 Uiso 1 1 calc R . .
C67A C 0.3178(4) 0.7275(3) 0.3427(3) 0.070 Uani 1 1 d . . .
H67A H 0.2997 0.7053 0.3593 0.084 Uiso 1 1 calc R . .
H67B H 0.2916 0.7514 0.3302 0.084 Uiso 1 1 calc R . .
C68A C 0.4061(4) 0.7873(4) 0.3557(3) 0.084 Uani 1 1 d . . .
H68A H 0.4348 0.8033 0.3800 0.125 Uiso 1 1 calc R . .
H68B H 0.3788 0.8081 0.3372 0.125 Uiso 1 1 calc R . .
H68C H 0.4218 0.7716 0.3314 0.125 Uiso 1 1 calc R . .
C69A C 0.3439(5) 0.7810(4) 0.4294(3) 0.089 Uani 1 1 d . . .
H69A H 0.3295 0.7612 0.4513 0.134 Uiso 1 1 calc R . .
H69B H 0.3143 0.7984 0.4083 0.134 Uiso 1 1 calc R . .
H69C H 0.3708 0.8006 0.4508 0.134 Uiso 1 1 calc R . .
C70A C 0.3886(4) 0.5765(4) 0.3799(3) 0.081 Uani 1 1 d . . .
H70A H 0.3702 0.5632 0.3467 0.097 Uiso 1 1 calc R . .
H70B H 0.3861 0.5560 0.4075 0.097 Uiso 1 1 calc R . .
C71A C 0.4568(5) 0.6298(4) 0.3347(3) 0.106 Uani 1 1 d . . .
H71A H 0.4938 0.6393 0.3360 0.158 Uiso 1 1 calc R . .
H71B H 0.4356 0.6549 0.3411 0.158 Uiso 1 1 calc R . .
H71C H 0.4400 0.6176 0.3009 0.158 Uiso 1 1 calc R . .
C72A C 0.4870(5) 0.6155(5) 0.4427(4) 0.139 Uani 1 1 d . . .
H72A H 0.4891 0.5947 0.4706 0.209 Uiso 1 1 calc R . .
H72B H 0.4638 0.6402 0.4465 0.209 Uiso 1 1 calc R . .
H72C H 0.5233 0.6263 0.4436 0.209 Uiso 1 1 calc R . .
C73A C 0.4166(4) 0.6843(4) 0.5309(3) 0.083 Uani 1 1 d . . .
H73A H 0.4264 0.6826 0.4980 0.099 Uiso 1 1 calc R . .
H73B H 0.4189 0.6544 0.5454 0.099 Uiso 1 1 calc R . .
C74A C 0.5284(4) 0.6961(4) 0.5703(3) 0.099 Uani 1 1 d . . .
H74A H 0.5568 0.7058 0.6000 0.148 Uiso 1 1 calc R . .
H74B H 0.5371 0.7062 0.5390 0.148 Uiso 1 1 calc R . .
H74C H 0.5262 0.6641 0.5701 0.148 Uiso 1 1 calc R . .
C75A C 0.4598(5) 0.7720(4) 0.5435(3) 0.091 Uani 1 1 d . . .
H75A H 0.4231 0.7838 0.5389 0.136 Uiso 1 1 calc R . .
H75B H 0.4677 0.7691 0.5101 0.136 Uiso 1 1 calc R . .
H75C H 0.4860 0.7920 0.5650 0.136 Uiso 1 1 calc R . .
C76A C 0.3458(5) 0.8517(4) 0.6269(3) 0.106 Uani 1 1 d . . .
H76A H 0.3196 0.8361 0.6418 0.127 Uiso 1 1 calc R . .
H76B H 0.3302 0.8806 0.6144 0.127 Uiso 1 1 calc R . .
C77A C 0.4207(6) 0.8096(5) 0.7099(4) 0.134 Uani 1 1 d . . .
H77A H 0.4566 0.8106 0.7340 0.202 Uiso 1 1 calc R . .
H77B H 0.4191 0.7849 0.6864 0.202 Uiso 1 1 calc R . .
H77C H 0.3930 0.8058 0.7288 0.202 Uiso 1 1 calc R . .
C78A C 0.4602(6) 0.8632(7) 0.6428(5) 0.227 Uani 1 1 d . . .
H78A H 0.4512 0.8864 0.6170 0.341 Uiso 1 1 calc R . .
H78B H 0.4635 0.8352 0.6261 0.341 Uiso 1 1 calc R . .
H78C H 0.4946 0.8701 0.6674 0.341 Uiso 1 1 calc R . .
C79A C 0.3769(4) 0.9124(4) 0.3888(4) 0.092 Uani 1 1 d . . .
H79A H 0.3640 0.9422 0.3770 0.111 Uiso 1 1 calc R . .
H79B H 0.3866 0.8972 0.3602 0.111 Uiso 1 1 calc R . .
C80A C 0.4258(4) 0.9526(4) 0.4819(4) 0.111 Uani 1 1 d . . .
H80A H 0.4024 0.9397 0.5016 0.166 Uiso 1 1 calc R . .
H80B H 0.4083 0.9788 0.4640 0.166 Uiso 1 1 calc R . .
H80C H 0.4606 0.9608 0.5051 0.166 Uiso 1 1 calc R . .
C81A C 0.4844(5) 0.9371(5) 0.4108(5) 0.127 Uani 1 1 d . . .
H81A H 0.5183 0.9428 0.4367 0.190 Uiso 1 1 calc R . .
H81B H 0.4713 0.9644 0.3928 0.190 Uiso 1 1 calc R . .
H81C H 0.4908 0.9153 0.3864 0.190 Uiso 1 1 calc R . .
C82A C 0.3344(4) 0.8835(4) 0.2331(3) 0.084 Uani 1 1 d . . .
H82A H 0.3257 0.9150 0.2344 0.101 Uiso 1 1 calc R . .
H82B H 0.3097 0.8708 0.2021 0.101 Uiso 1 1 calc R . .
C83A C 0.4144(5) 0.8186(4) 0.2160(4) 0.106 Uani 1 1 d . . .
H83A H 0.4493 0.8152 0.2077 0.159 Uiso 1 1 calc R . .
H83B H 0.3852 0.8088 0.1871 0.159 Uiso 1 1 calc R . .
H83C H 0.4142 0.8009 0.2461 0.159 Uiso 1 1 calc R . .
C84A C 0.4038(5) 0.9051(5) 0.1734(4) 0.132 Uani 1 1 d . . .
H84A H 0.3973 0.9364 0.1777 0.198 Uiso 1 1 calc R . .
H84B H 0.3750 0.8934 0.1453 0.198 Uiso 1 1 calc R . .
H84C H 0.4389 0.9013 0.1656 0.198 Uiso 1 1 calc R . .
P1B P 0.70690(12) 0.74168(11) 0.39313(9) 0.077 Uani 1 1 d . . .
P2B P 0.66357(15) 0.60068(15) 0.50593(13) 0.117 Uani 1 1 d . . .
P3B P 0.64395(13) 0.61029(13) 0.27950(11) 0.100 Uani 1 1 d . . .
P4B P 0.67280(13) 0.68548(13) 0.09300(10) 0.097 Uani 1 1 d . . .
P5B P 0.62827(12) 0.84131(13) 0.20506(10) 0.087 Uani 1 1 d . . .
P6B P 0.6655(2) 0.96077(17) 0.40185(13) 0.151 Uani 1 1 d . . .
O1B O 0.7527(2) 0.7581(2) 0.49066(18) 0.068 Uani 1 1 d . . .
O2B O 0.7515(3) 0.6294(2) 0.4834(2) 0.076 Uani 1 1 d . . .
O3B O 0.7480(3) 0.6270(2) 0.3357(2) 0.084 Uani 1 1 d . . .
O4B O 0.7278(2) 0.7033(2) 0.18742(19) 0.069 Uani 1 1 d . . .
O5B O 0.7251(3) 0.8362(2) 0.27838(19) 0.076 Uani 1 1 d . . .
O6B O 0.7248(3) 0.8887(2) 0.4051(2) 0.080 Uani 1 1 d . . .
O7B O 0.6780(3) 0.6995(2) 0.3993(2) 0.080 Uani 1 1 d . . .
O8B O 0.6473(4) 0.5698(3) 0.5455(3) 0.141 Uani 1 1 d . . .
O9B O 0.6547(3) 0.5843(3) 0.2363(2) 0.105 Uani 1 1 d . . .
O10B O 0.6785(3) 0.6553(3) 0.0504(2) 0.126 Uani 1 1 d . . .
O11B O 0.6269(3) 0.7924(3) 0.1943(3) 0.119 Uani 1 1 d . . .
O12B O 0.7056(5) 0.9937(5) 0.3804(5) 0.252 Uani 1 1 d . . .
C1B C 0.7958(4) 0.7707(4) 0.5323(3) 0.066 Uani 1 1 d . . .
C2B C 0.8092(4) 0.8148(4) 0.5386(3) 0.069 Uani 1 1 d . . .
C3B C 0.8502(4) 0.8267(4) 0.5805(3) 0.071 Uani 1 1 d . . .
H3B H 0.8588 0.8570 0.5850 0.085 Uiso 1 1 calc R . .
C4B C 0.8792(4) 0.7984(4) 0.6157(3) 0.079 Uani 1 1 d . . .
C5B C 0.8641(4) 0.7533(4) 0.6075(3) 0.078 Uani 1 1 d . . .
H5B H 0.8833 0.7320 0.6309 0.093 Uiso 1 1 calc R . .
C6B C 0.8220(4) 0.7392(3) 0.5662(3) 0.060 Uani 1 1 d . . .
C7B C 0.8042(4) 0.6921(3) 0.5573(3) 0.076 Uani 1 1 d . . .
H7B1 H 0.7651 0.6917 0.5397 0.091 Uiso 1 1 calc R . .
H7B2 H 0.8086 0.6778 0.5909 0.091 Uiso 1 1 calc R . .
C8B C 0.8078(4) 0.6341(3) 0.4899(3) 0.070 Uani 1 1 d . . .
C9B C 0.8344(4) 0.6644(4) 0.5259(3) 0.073 Uani 1 1 d . . .
C10B C 0.8907(4) 0.6678(3) 0.5327(3) 0.076 Uani 1 1 d . . .
H10B H 0.9099 0.6882 0.5572 0.092 Uiso 1 1 calc R . .
C11B C 0.9207(4) 0.6428(3) 0.5054(3) 0.068 Uani 1 1 d . . .
C12B C 0.8907(3) 0.6149(4) 0.4695(3) 0.073 Uani 1 1 d . . .
H12B H 0.9087 0.5985 0.4490 0.087 Uiso 1 1 calc R . .
C13B C 0.8343(4) 0.6093(3) 0.4616(3) 0.068 Uani 1 1 d . . .
C14B C 0.8022(4) 0.5734(4) 0.4259(3) 0.082 Uani 1 1 d . . .
H14C H 0.7629 0.5792 0.4202 0.098 Uiso 1 1 calc R . .
H14D H 0.8100 0.5446 0.4429 0.098 Uiso 1 1 calc R . .
C15B C 0.7880(4) 0.5965(4) 0.3320(3) 0.077 Uani 1 1 d . . .
C16B C 0.8162(4) 0.5714(3) 0.3731(3) 0.067 Uani 1 1 d . . .
C17B C 0.8571(4) 0.5439(3) 0.3663(3) 0.066 Uani 1 1 d . . .
H17B H 0.8752 0.5257 0.3938 0.080 Uiso 1 1 calc R . .
C18B C 0.8728(3) 0.5421(3) 0.3208(3) 0.058 Uani 1 1 d . . .
C19B C 0.8462(4) 0.5692(3) 0.2812(3) 0.068 Uani 1 1 d . . .
H19B H 0.8565 0.5688 0.2500 0.081 Uiso 1 1 calc R . .
C20B C 0.8043(4) 0.5974(4) 0.2864(3) 0.073 Uani 1 1 d . . .
C21B C 0.7801(4) 0.6288(3) 0.2445(3) 0.077 Uani 1 1 d . . .
H21C H 0.7403 0.6289 0.2392 0.093 Uiso 1 1 calc R . .
H21D H 0.7879 0.6184 0.2125 0.093 Uiso 1 1 calc R . .
C22B C 0.7758(4) 0.7117(4) 0.2256(3) 0.067 Uani 1 1 d . . .
C23B C 0.8013(4) 0.6762(3) 0.2551(3) 0.064 Uani 1 1 d . . .
C24B C 0.8490(4) 0.6842(4) 0.2947(3) 0.070 Uani 1 1 d . . .
H24B H 0.8668 0.6609 0.3155 0.084 Uiso 1 1 calc R . .
C25B C 0.8689(4) 0.7263(3) 0.3025(3) 0.067 Uani 1 1 d . . .
C26B C 0.8405(4) 0.7610(3) 0.2729(3) 0.067 Uani 1 1 d . . .
H26B H 0.8539 0.7900 0.2798 0.080 Uiso 1 1 calc R . .
C27B C 0.7941(4) 0.7546(3) 0.2342(3) 0.059 Uani 1 1 d . . .
C28B C 0.7635(4) 0.7909(4) 0.2025(3) 0.080 Uani 1 1 d . . .
H28C H 0.7246 0.7883 0.2017 0.096 Uiso 1 1 calc R . .
H28D H 0.7668 0.7878 0.1670 0.096 Uiso 1 1 calc R . .
C29B C 0.7661(4) 0.8562(4) 0.2602(3) 0.071 Uani 1 1 d . . .
C30B C 0.7838(4) 0.8359(3) 0.2226(3) 0.067 Uani 1 1 d . . .
C31B C 0.8264(4) 0.8549(4) 0.2065(3) 0.073 Uani 1 1 d . . .
H31B H 0.8394 0.8407 0.1808 0.087 Uiso 1 1 calc R . .
C32B C 0.8503(4) 0.8941(4) 0.2269(3) 0.076 Uani 1 1 d . . .
C33B C 0.8324(4) 0.9137(3) 0.2645(3) 0.067 Uani 1 1 d . . .
H33B H 0.8487 0.9403 0.2790 0.080 Uiso 1 1 calc R . .
C34B C 0.7903(4) 0.8954(3) 0.2824(3) 0.060 Uani 1 1 d . . .
C35B C 0.7764(4) 0.9157(3) 0.3290(3) 0.071 Uani 1 1 d . . .
H35C H 0.7837 0.9476 0.3291 0.086 Uiso 1 1 calc R . .
H35D H 0.7371 0.9119 0.3255 0.086 Uiso 1 1 calc R . .
C36B C 0.7808(4) 0.8843(3) 0.4170(3) 0.068 Uani 1 1 d . . .
C37B C 0.8068(4) 0.8970(3) 0.3795(3) 0.070 Uani 1 1 d . . .
C38B C 0.8647(4) 0.8944(3) 0.3924(3) 0.069 Uani 1 1 d . . .
H38B H 0.8828 0.9036 0.3677 0.082 Uiso 1 1 calc R . .
C39B C 0.8950(4) 0.8794(3) 0.4380(3) 0.068 Uani 1 1 d . . .
C40B C 0.8668(4) 0.8648(4) 0.4731(3) 0.079 Uani 1 1 d . . .
H40B H 0.8871 0.8539 0.5051 0.095 Uiso 1 1 calc R . .
C41B C 0.8106(4) 0.8658(3) 0.4632(3) 0.073 Uani 1 1 d . . .
C42B C 0.7797(4) 0.8503(3) 0.5021(3) 0.074 Uani 1 1 d . . .
H42C H 0.7734 0.8758 0.5223 0.089 Uiso 1 1 calc R . .
H42D H 0.7439 0.8388 0.4832 0.089 Uiso 1 1 calc R . .
C43B C 0.9261(4) 0.8115(4) 0.6583(3) 0.086 Uani 1 1 d . . .
C44B C 0.9084(4) 0.8488(4) 0.6893(3) 0.103 Uani 1 1 d . . .
H44D H 0.8899 0.8718 0.6659 0.154 Uiso 1 1 calc R . .
H44E H 0.9404 0.8612 0.7132 0.154 Uiso 1 1 calc R . .
H44F H 0.8836 0.8371 0.7083 0.154 Uiso 1 1 calc R . .
C45B C 0.9715(4) 0.8274(5) 0.6355(4) 0.140 Uani 1 1 d . . .
H45D H 0.9863 0.8026 0.6207 0.210 Uiso 1 1 calc R . .
H45E H 1.0001 0.8409 0.6623 0.210 Uiso 1 1 calc R . .
H45F H 0.9570 0.8492 0.6088 0.210 Uiso 1 1 calc R . .
C46B C 0.9481(5) 0.7749(4) 0.6969(4) 0.119 Uani 1 1 d . . .
H46D H 0.9190 0.7640 0.7112 0.179 Uiso 1 1 calc R . .
H46E H 0.9775 0.7865 0.7245 0.179 Uiso 1 1 calc R . .
H46F H 0.9618 0.7509 0.6798 0.179 Uiso 1 1 calc R . .
C47B C 0.9826(4) 0.6458(4) 0.5184(3) 0.071 Uani 1 1 d . . .
C48B C 1.0049(5) 0.6176(4) 0.5658(3) 0.109 Uani 1 1 d . . .
H48D H 0.9902 0.6280 0.5938 0.163 Uiso 1 1 calc R . .
H48E H 1.0445 0.6197 0.5760 0.163 Uiso 1 1 calc R . .
H48F H 0.9942 0.5870 0.5581 0.163 Uiso 1 1 calc R . .
C49B C 1.0031(5) 0.6921(5) 0.5296(5) 0.124 Uani 1 1 d . . .
H49D H 0.9835 0.7115 0.5023 0.186 Uiso 1 1 calc R . .
H49E H 1.0419 0.6931 0.5315 0.186 Uiso 1 1 calc R . .
H49F H 0.9970 0.7016 0.5622 0.186 Uiso 1 1 calc R . .
C50B C 1.0039(4) 0.6276(5) 0.4752(3) 0.118 Uani 1 1 d . . .
H50D H 0.9934 0.5967 0.4697 0.176 Uiso 1 1 calc R . .
H50E H 1.0434 0.6300 0.4841 0.176 Uiso 1 1 calc R . .
H50F H 0.9885 0.6443 0.4440 0.176 Uiso 1 1 calc R . .
C51B C 0.9183(4) 0.5123(4) 0.3145(3) 0.073 Uani 1 1 d . . .
C52B C 0.9353(6) 0.4797(5) 0.3552(5) 0.167 Uani 1 1 d . . .
H52D H 0.9507 0.4947 0.3877 0.251 Uiso 1 1 calc R . .
H52E H 0.9628 0.4604 0.3473 0.251 Uiso 1 1 calc R . .
H52F H 0.9040 0.4622 0.3579 0.251 Uiso 1 1 calc R . .
C53B C 0.8996(6) 0.4842(6) 0.2674(5) 0.205 Uani 1 1 d . . .
H53D H 0.8757 0.5014 0.2402 0.308 Uiso 1 1 calc R . .
H53E H 0.8799 0.4587 0.2753 0.308 Uiso 1 1 calc R . .
H53F H 0.9311 0.4742 0.2561 0.308 Uiso 1 1 calc R . .
C54B C 0.9633(6) 0.5393(5) 0.3038(7) 0.187 Uani 1 1 d . . .
H54D H 0.9878 0.5203 0.2910 0.281 Uiso 1 1 calc R . .
H54E H 0.9835 0.5537 0.3353 0.281 Uiso 1 1 calc R . .
H54F H 0.9481 0.5616 0.2781 0.281 Uiso 1 1 calc R . .
C55B C 0.9197(4) 0.7341(4) 0.3459(3) 0.075 Uani 1 1 d . . .
C56B C 0.9022(5) 0.7349(4) 0.3973(3) 0.118 Uani 1 1 d . . .
H56D H 0.8790 0.7604 0.3976 0.178 Uiso 1 1 calc R . .
H56E H 0.9345 0.7368 0.4260 0.178 Uiso 1 1 calc R . .
H56F H 0.8823 0.7080 0.4003 0.178 Uiso 1 1 calc R . .
C57B C 0.9633(5) 0.6986(4) 0.3477(4) 0.112 Uani 1 1 d . . .
H57D H 0.9498 0.6702 0.3559 0.168 Uiso 1 1 calc R . .
H57E H 0.9962 0.7063 0.3739 0.168 Uiso 1 1 calc R . .
H57F H 0.9715 0.6969 0.3144 0.168 Uiso 1 1 calc R . .
C58B C 0.9464(4) 0.7778(4) 0.3401(3) 0.096 Uani 1 1 d . . .
H58D H 0.9563 0.7783 0.3075 0.144 Uiso 1 1 calc R . .
H58E H 0.9790 0.7814 0.3682 0.144 Uiso 1 1 calc R . .
H58F H 0.9210 0.8017 0.3409 0.144 Uiso 1 1 calc R . .
C59B C 0.8996(4) 0.9134(3) 0.2107(4) 0.076 Uani 1 1 d . . .
C60B C 0.9216(5) 0.8839(4) 0.1754(4) 0.114 Uani 1 1 d . . .
H60D H 0.9318 0.8555 0.1919 0.171 Uiso 1 1 calc R . .
H60E H 0.9534 0.8977 0.1680 0.171 Uiso 1 1 calc R . .
H60F H 0.8936 0.8796 0.1434 0.171 Uiso 1 1 calc R . .
C61B C 0.8855(5) 0.9572(4) 0.1868(5) 0.124 Uani 1 1 d . . .
H61D H 0.8577 0.9538 0.1546 0.187 Uiso 1 1 calc R . .
H61E H 0.9178 0.9707 0.1803 0.187 Uiso 1 1 calc R . .
H61F H 0.8715 0.9760 0.2099 0.187 Uiso 1 1 calc R . .
C62B C 0.9471(5) 0.9194(5) 0.2594(4) 0.119 Uani 1 1 d . . .
H62D H 0.9338 0.9339 0.2861 0.179 Uiso 1 1 calc R . .
H62E H 0.9755 0.9375 0.2511 0.179 Uiso 1 1 calc R . .
H62F H 0.9621 0.8907 0.2716 0.179 Uiso 1 1 calc R . .
C63B C 0.9567(4) 0.8812(4) 0.4552(3) 0.075 Uani 1 1 d . . .
C64B C 0.9802(4) 0.8349(4) 0.4778(4) 0.091 Uani 1 1 d . . .
H64D H 0.9699 0.8292 0.5096 0.136 Uiso 1 1 calc R . .
H64E H 1.0198 0.8351 0.4846 0.136 Uiso 1 1 calc R . .
H64F H 0.9654 0.8118 0.4530 0.136 Uiso 1 1 calc R . .
C65B C 0.9806(4) 0.8916(4) 0.4099(3) 0.088 Uani 1 1 d . . .
H65D H 0.9649 0.8718 0.3816 0.132 Uiso 1 1 calc R . .
H65E H 1.0200 0.8877 0.4203 0.132 Uiso 1 1 calc R . .
H65F H 0.9721 0.9220 0.3990 0.132 Uiso 1 1 calc R . .
C66B C 0.9735(4) 0.9164(4) 0.4965(3) 0.094 Uani 1 1 d . . .
H66D H 0.9573 0.9445 0.4832 0.141 Uiso 1 1 calc R . .
H66E H 1.0131 0.9191 0.5062 0.141 Uiso 1 1 calc R . .
H66F H 0.9610 0.9080 0.5264 0.141 Uiso 1 1 calc R . .
C67B C 0.7666(4) 0.7511(3) 0.4437(3) 0.068 Uani 1 1 d . . .
H67C H 0.7910 0.7255 0.4470 0.082 Uiso 1 1 calc R . .
H67D H 0.7861 0.7771 0.4355 0.082 Uiso 1 1 calc R . .
C68B C 0.7308(4) 0.7425(4) 0.3373(3) 0.085 Uani 1 1 d . . .
H68D H 0.7490 0.7147 0.3343 0.127 Uiso 1 1 calc R . .
H68E H 0.7564 0.7667 0.3393 0.127 Uiso 1 1 calc R . .
H68F H 0.7002 0.7464 0.3073 0.127 Uiso 1 1 calc R . .
C69B C 0.6653(4) 0.7898(4) 0.3914(4) 0.091 Uani 1 1 d . . .
H69D H 0.6317 0.7865 0.3644 0.136 Uiso 1 1 calc R . .
H69E H 0.6849 0.8158 0.3844 0.136 Uiso 1 1 calc R . .
H69F H 0.6566 0.7934 0.4243 0.136 Uiso 1 1 calc R . .
C70B C 0.7359(4) 0.5990(4) 0.5181(4) 0.094 Uani 1 1 d . . .
H70C H 0.7529 0.6074 0.5539 0.113 Uiso 1 1 calc R . .
H70D H 0.7479 0.5690 0.5124 0.113 Uiso 1 1 calc R . .
C71B C 0.6379(5) 0.5858(5) 0.4434(4) 0.127 Uani 1 1 d . . .
H71D H 0.6006 0.5755 0.4384 0.191 Uiso 1 1 calc R . .
H71E H 0.6601 0.5622 0.4347 0.191 Uiso 1 1 calc R . .
H71F H 0.6384 0.6112 0.4213 0.191 Uiso 1 1 calc R . .
C72B C 0.6463(5) 0.6571(4) 0.5121(5) 0.135 Uani 1 1 d . . .
H72D H 0.6069 0.6606 0.5006 0.202 Uiso 1 1 calc R . .
H72E H 0.6636 0.6754 0.4912 0.202 Uiso 1 1 calc R . .
H72F H 0.6588 0.6660 0.5480 0.202 Uiso 1 1 calc R . .
C73B C 0.6953(4) 0.6072(4) 0.3383(4) 0.098 Uani 1 1 d . . .
H73C H 0.6823 0.6223 0.3652 0.117 Uiso 1 1 calc R . .
H73D H 0.7014 0.5760 0.3483 0.117 Uiso 1 1 calc R . .
C74B C 0.6335(4) 0.6667(4) 0.2647(4) 0.099 Uani 1 1 d . . .
H74D H 0.6628 0.6776 0.2506 0.148 Uiso 1 1 calc R . .
H74E H 0.6333 0.6830 0.2957 0.148 Uiso 1 1 calc R . .
H74F H 0.5987 0.6706 0.2394 0.148 Uiso 1 1 calc R . .
C75B C 0.5858(4) 0.5897(5) 0.3005(4) 0.122 Uani 1 1 d . . .
H75D H 0.5534 0.5903 0.2718 0.183 Uiso 1 1 calc R . .
H75E H 0.5800 0.6082 0.3282 0.183 Uiso 1 1 calc R . .
H75F H 0.5929 0.5595 0.3128 0.183 Uiso 1 1 calc R . .
C76B C 0.7353(4) 0.6872(3) 0.1403(3) 0.070 Uani 1 1 d . . .
H76C H 0.7511 0.6574 0.1455 0.085 Uiso 1 1 calc R . .
H76D H 0.7610 0.7064 0.1287 0.085 Uiso 1 1 calc R . .
C77B C 0.6222(4) 0.6711(5) 0.1249(4) 0.131 Uani 1 1 d . . .
H77D H 0.5890 0.6624 0.0997 0.196 Uiso 1 1 calc R . .
H77E H 0.6147 0.6963 0.1444 0.196 Uiso 1 1 calc R . .
H77F H 0.6352 0.6465 0.1482 0.196 Uiso 1 1 calc R . .
C78B C 0.6574(5) 0.7401(4) 0.0724(4) 0.112 Uani 1 1 d . . .
H78D H 0.6840 0.7506 0.0547 0.168 Uiso 1 1 calc R . .
H78E H 0.6585 0.7589 0.1020 0.168 Uiso 1 1 calc R . .
H78F H 0.6211 0.7412 0.0490 0.168 Uiso 1 1 calc R . .
C79B C 0.6725(4) 0.8557(4) 0.2650(3) 0.078 Uani 1 1 d . . .
H79C H 0.6772 0.8879 0.2656 0.094 Uiso 1 1 calc R . .
H79D H 0.6542 0.8482 0.2919 0.094 Uiso 1 1 calc R . .
C80B C 0.5649(4) 0.8638(4) 0.2107(3) 0.084 Uani 1 1 d . . .
H80D H 0.5364 0.8570 0.1798 0.126 Uiso 1 1 calc R . .
H80E H 0.5683 0.8957 0.2149 0.126 Uiso 1 1 calc R . .
H80F H 0.5555 0.8510 0.2404 0.126 Uiso 1 1 calc R . .
C81B C 0.6488(5) 0.8729(5) 0.1582(3) 0.116 Uani 1 1 d . . .
H81D H 0.6812 0.8597 0.1512 0.174 Uiso 1 1 calc R . .
H81E H 0.6571 0.9029 0.1708 0.174 Uiso 1 1 calc R . .
H81F H 0.6196 0.8736 0.1267 0.174 Uiso 1 1 calc R . .
C82B C 0.7035(4) 0.9207(4) 0.4336(4) 0.106 Uani 1 1 d . . .
H82C H 0.7344 0.9343 0.4585 0.127 Uiso 1 1 calc R . .
H82D H 0.6818 0.9049 0.4533 0.127 Uiso 1 1 calc R . .
C83B C 0.6352(5) 0.9890(4) 0.4410(5) 0.123 Uani 1 1 d . . .
H83D H 0.6630 1.0022 0.4689 0.185 Uiso 1 1 calc R . .
H83E H 0.6128 0.9689 0.4552 0.185 Uiso 1 1 calc R . .
H83F H 0.6123 1.0121 0.4216 0.185 Uiso 1 1 calc R . .
C84B C 0.6140(5) 0.9366(6) 0.3541(5) 0.161 Uani 1 1 d . . .
H84D H 0.5860 0.9585 0.3401 0.241 Uiso 1 1 calc R . .
H84E H 0.5979 0.9123 0.3687 0.241 Uiso 1 1 calc R . .
H84F H 0.6292 0.9256 0.3268 0.241 Uiso 1 1 calc R . .
O1 O 0.5696(3) 0.6912(3) 0.3729(2) 0.107 Uiso 1 1 d . . .
O2 O 0.5246(3) 0.7307(2) 0.4462(2) 0.089 Uiso 1 1 d . . .
O3 O 0.5276(4) 0.7477(3) 0.7972(3) 0.118 Uiso 1 1 d . . .
O4 O 0.5416(3) 0.7580(3) 0.6993(3) 0.106 Uiso 1 1 d . . .
O5 O 0.5308(4) 0.8373(3) 0.3300(3) 0.124 Uiso 1 1 d . . .
O6 O 0.5977(4) 0.6129(3) -0.0089(3) 0.132 Uiso 1 1 d . . .
O7 O 0.5369(4) 0.8220(3) 0.4337(3) 0.132 Uiso 1 1 d . . .
O8 O 0.6794(5) 1.0390(4) 0.3006(4) 0.204 Uiso 1 1 d . . .
O9A O 0.2188(5) 1.0741(4) 0.3709(4) 0.096 Uiso 0.59 1 d P A 1
O9B O 0.2637(7) 1.0597(6) 0.3823(5) 0.083 Uiso 0.41 1 d P A 2
O10 O 0.5667(5) 0.5576(4) 0.1539(4) 0.203 Uiso 1 1 d . . .
O11 O 0.5554(6) 0.5530(5) 0.0530(4) 0.210 Uiso 1 1 d . . .
O12 O 0.4704(7) 0.9806(6) 0.2724(6) 0.265 Uiso 1 1 d . . .
O13 O 0.6448(6) 0.9723(5) 0.2279(5) 0.237 Uiso 1 1 d . . .
O14 O 0.4997(6) 0.5865(5) 0.5899(5) 0.228 Uiso 1 1 d . . .
O15 O 0.8950(7) 0.5153(6) 0.5467(6) 0.275 Uiso 1 1 d . . .
O16A O 0.7410(8) 0.5019(6) 0.6149(7) 0.161 Uiso 0.57 1 d P B 1
O16B O 0.8067(10) 0.4972(11) 0.5403(11) 0.227 Uiso 0.43 1 d P B 2
O17A O 0.7370(12) 0.5044(9) 0.6705(10) 0.248 Uiso 0.57 1 d P B 3
O17B O 0.7621(11) 0.4942(9) 0.5719(9) 0.171 Uiso 0.43 1 d P B 4
O18 O 0.5279(7) 1.0315(6) 0.3284(6) 0.271 Uiso 1 1 d . . .
O19 O 0.9527(8) 0.4989(7) 0.5017(8) 0.344 Uiso 1 1 d . . .
O20 O 0.3431(10) 0.9929(8) 0.2479(8) 0.364 Uiso 1 1 d . . .
O21 O 0.4759(11) 0.4791(9) 0.3188(10) 0.420 Uiso 1 1 d . . .
O22 O 0.5434(9) 1.0282(8) 0.2482(7) 0.343 Uiso 1 1 d . . .
O23 O 0.5834(12) 0.4940(9) 0.4061(10) 0.428 Uiso 1 1 d . . .
O24 O 0.6626(13) 0.5070(10) 0.3681(11) 0.469 Uiso 1 1 d . . .
O25 O 0.4751(13) 0.4858(14) 0.4621(9) 0.640 Uiso 1 1 d . . .
O26 O 0.4145(15) 0.5131(13) 0.5039(15) 0.578 Uiso 1 1 d . . .
C85 C 0.0755(7) 0.5335(6) 0.1644(6) 0.149 Uiso 1 1 d . . .
C86 C 0.1331(7) 0.5355(5) 0.1978(6) 0.153 Uiso 1 1 d . . .
H86 H 0.1414 0.5404 0.2336 0.183 Uiso 1 1 calc R . .
C87 C 0.1730(6) 0.5296(5) 0.1714(5) 0.134 Uiso 1 1 d . . .
H87 H 0.2102 0.5324 0.1891 0.160 Uiso 1 1 calc R . .
C88 C 0.1584(7) 0.5195(5) 0.1180(5) 0.145 Uiso 1 1 d . . .
H88 H 0.1852 0.5148 0.0999 0.174 Uiso 1 1 calc R . .
C89 C 0.1080(7) 0.5170(5) 0.0957(5) 0.142 Uiso 1 1 d . . .
H89 H 0.1000 0.5088 0.0608 0.171 Uiso 1 1 calc R . .
C90 C 0.0613(7) 0.5246(5) 0.1152(6) 0.144 Uiso 1 1 d . . .
H90 H 0.0249 0.5233 0.0950 0.173 Uiso 1 1 calc R . .
C91 C 0.0301(7) 0.5442(6) 0.1910(6) 0.178 Uiso 1 1 d . . .
H91A H 0.0369 0.5729 0.2075 0.268 Uiso 1 1 calc R . .
H91B H 0.0296 0.5217 0.2168 0.268 Uiso 1 1 calc R . .
H91C H -0.0050 0.5445 0.1656 0.268 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A P1A C68A 112.7(5) . . ?
O7A P1A C69A 114.4(4) . . ?
C68A P1A C69A 106.5(5) . . ?
O7A P1A C67A 114.2(4) . . ?
C68A P1A C67A 105.9(4) . . ?
C69A P1A C67A 102.2(5) . . ?
O8A P2A C71A 114.4(6) . . ?
O8A P2A C72A 111.6(7) . . ?
C71A P2A C72A 105.3(6) . . ?
O8A P2A C70A 112.4(6) . . ?
C71A P2A C70A 105.6(5) . . ?
C72A P2A C70A 106.9(5) . . ?
O9A P3A C73A 115.3(4) . . ?
O9A P3A C75A 111.3(5) . . ?
C73A P3A C75A 106.5(5) . . ?
O9A P3A C74A 114.5(4) . . ?
C73A P3A C74A 102.5(5) . . ?
C75A P3A C74A 106.0(5) . . ?
O10A P4A C78A 115.8(7) . . ?
O10A P4A C77A 112.0(6) . . ?
C78A P4A C77A 106.0(9) . . ?
O10A P4A C76A 109.3(5) . . ?
C78A P4A C76A 107.1(6) . . ?
C77A P4A C76A 106.0(7) . . ?
O11A P5A C80A 115.2(6) . . ?
O11A P5A C81A 109.8(6) . . ?
C80A P5A C81A 109.8(7) . . ?
O11A P5A C79A 108.2(6) . . ?
C80A P5A C79A 110.3(6) . . ?
C81A P5A C79A 102.7(5) . . ?
O12A P6A C84A 115.4(6) . . ?
O12A P6A C82A 111.4(5) . . ?
C84A P6A C82A 102.3(5) . . ?
O12A P6A C83A 113.8(5) . . ?
C84A P6A C83A 105.3(6) . . ?
C82A P6A C83A 107.7(6) . . ?
C1A O1A C67A 114.8(6) . . ?
C8A O2A C70A 113.6(8) . . ?
C15A O3A C73A 118.3(7) . . ?
C22A O4A C76A 112.1(7) . . ?
C29A O5A C79A 118.7(8) . . ?
C36A O6A C82A 111.9(7) . . ?
C2A C1A O1A 121.3(9) . . ?
C2A C1A C6A 123.2(8) . . ?
O1A C1A C6A 115.3(8) . . ?
C1A C2A C3A 116.2(10) . . ?
C1A C2A C42A 121.7(8) . . ?
C3A C2A C42A 122.1(8) . . ?
C4A C3A C2A 123.7(10) . . ?
C3A C4A C5A 117.3(9) . . ?
C3A C4A C43A 122.1(10) . . ?
C5A C4A C43A 120.5(10) . . ?
C6A C5A C4A 123.3(10) . . ?
C5A C6A C1A 116.1(9) . . ?
C5A C6A C7A 121.1(9) . . ?
C1A C6A C7A 122.7(8) . . ?
C6A C7A C9A 110.5(7) . . ?
C9A C8A O2A 120.5(7) . . ?
C9A C8A C13A 120.1(9) . . ?
O2A C8A C13A 118.8(8) . . ?
C10A C9A C8A 119.8(8) . . ?
C10A C9A C7A 120.3(7) . . ?
C8A C9A C7A 119.9(8) . . ?
C9A C10A C11A 121.8(8) . . ?
C12A C11A C10A 117.6(8) . . ?
C12A C11A C47A 121.0(7) . . ?
C10A C11A C47A 121.3(7) . . ?
C13A C12A C11A 122.4(7) . . ?
C12A C13A C8A 118.1(8) . . ?
C12A C13A C14A 125.1(7) . . ?
C8A C13A C14A 116.6(8) . . ?
C16A C14A C13A 116.2(8) . . ?
C20A C15A C16A 121.8(9) . . ?
C20A C15A O3A 118.4(9) . . ?
C16A C15A O3A 119.8(8) . . ?
C15A C16A C17A 118.0(8) . . ?
C15A C16A C14A 124.5(9) . . ?
C17A C16A C14A 117.3(9) . . ?
C18A C17A C16A 121.1(10) . . ?
C19A C18A C17A 118.5(9) . . ?
C19A C18A C51A 122.6(9) . . ?
C17A C18A C51A 118.7(9) . . ?
C18A C19A C20A 121.9(9) . . ?
C15A C20A C19A 118.6(10) . . ?
C15A C20A C21A 119.2(9) . . ?
C19A C20A C21A 121.6(8) . . ?
C20A C21A C23A 112.7(8) . . ?
C27A C22A O4A 120.4(10) . . ?
C27A C22A C23A 123.5(9) . . ?
O4A C22A C23A 115.8(9) . . ?
C24A C23A C22A 115.7(9) . . ?
C24A C23A C21A 120.8(9) . . ?
C22A C23A C21A 123.5(9) . . ?
C23A C24A C25A 123.1(10) . . ?
C26A C25A C24A 117.2(10) . . ?
C26A C25A C55A 120.0(10) . . ?
C24A C25A C55A 122.7(10) . . ?
C25A C26A C27A 123.9(10) . . ?
C26A C27A C22A 116.3(10) . . ?
C26A C27A C28A 123.0(9) . . ?
C22A C27A C28A 120.7(9) . . ?
C30A C28A C27A 112.0(8) . . ?
C30A C29A O5A 119.4(10) . . ?
C30A C29A C34A 121.6(10) . . ?
O5A C29A C34A 118.9(8) . . ?
C29A C30A C31A 117.7(10) . . ?
C29A C30A C28A 123.7(10) . . ?
C31A C30A C28A 118.3(9) . . ?
C32A C31A C30A 122.8(9) . . ?
C33A C32A C31A 117.2(9) . . ?
C33A C32A C59A 125.6(9) . . ?
C31A C32A C59A 117.2(8) . . ?
C32A C33A C34A 122.6(9) . . ?
C29A C34A C33A 117.9(8) . . ?
C29A C34A C35A 123.2(9) . . ?
C33A C34A C35A 118.9(8) . . ?
C37A C35A C34A 113.4(8) . . ?
C37A C36A O6A 121.4(9) . . ?
C37A C36A C41A 121.4(9) . . ?
O6A C36A C41A 117.2(8) . . ?
C36A C37A C38A 119.8(10) . . ?
C36A C37A C35A 123.7(9) . . ?
C38A C37A C35A 116.6(9) . . ?
C39A C38A C37A 122.2(10) . . ?
C38A C39A C40A 116.0(10) . . ?
C38A C39A C63A 123.3(9) . . ?
C40A C39A C63A 120.4(10) . . ?
C41A C40A C39A 124.4(10) . . ?
C40A C41A C36A 116.1(9) . . ?
C40A C41A C42A 124.4(9) . . ?
C36A C41A C42A 119.4(9) . . ?
C2A C42A C41A 115.5(8) . . ?
C44A C43A C4A 109.9(7) . . ?
C44A C43A C45A 107.7(9) . . ?
C4A C43A C45A 111.5(9) . . ?
C44A C43A C46A 108.9(9) . . ?
C4A C43A C46A 109.9(8) . . ?
C45A C43A C46A 108.9(7) . . ?
C49A C47A C11A 115.1(7) . . ?
C49A C47A C48A 108.2(9) . . ?
C11A C47A C48A 110.8(8) . . ?
C49A C47A C50A 108.8(9) . . ?
C11A C47A C50A 106.0(8) . . ?
C48A C47A C50A 107.8(9) . . ?
C52A C51A C54A 113.2(9) . . ?
C52A C51A C53A 106.3(11) . . ?
C54A C51A C53A 105.5(8) . . ?
C52A C51A C18A 111.2(7) . . ?
C54A C51A C18A 113.3(9) . . ?
C53A C51A C18A 106.7(9) . . ?
C57A C55A C58A 114.9(10) . . ?
C57A C55A C56A 108.3(10) . . ?
C58A C55A C56A 105.9(10) . . ?
C57A C55A C25A 106.5(9) . . ?
C58A C55A C25A 110.4(9) . . ?
C56A C55A C25A 110.9(8) . . ?
C60A C59A C32A 109.2(8) . . ?
C60A C59A C61A 108.6(10) . . ?
C32A C59A C61A 110.3(9) . . ?
C60A C59A C62A 108.8(10) . . ?
C32A C59A C62A 110.0(9) . . ?
C61A C59A C62A 109.9(8) . . ?
C64A C63A C65A 110.0(10) . . ?
C64A C63A C66A 108.8(9) . . ?
C65A C63A C66A 109.1(9) . . ?
C64A C63A C39A 112.7(9) . . ?
C65A C63A C39A 106.9(8) . . ?
C66A C63A C39A 109.2(9) . . ?
O1A C67A P1A 112.2(6) . . ?
O2A C70A P2A 105.4(7) . . ?
O3A C73A P3A 112.5(7) . . ?
O4A C76A P4A 109.4(7) . . ?
O5A C79A P5A 113.0(7) . . ?
O6A C82A P6A 110.6(6) . . ?
O7B P1B C68B 113.0(4) . . ?
O7B P1B C67B 113.3(4) . . ?
C68B P1B C67B 103.8(4) . . ?
O7B P1B C69B 113.2(5) . . ?
C68B P1B C69B 107.2(5) . . ?
C67B P1B C69B 105.6(5) . . ?
O8B P2B C71B 114.7(6) . . ?
O8B P2B C70B 107.5(5) . . ?
C71B P2B C70B 106.7(5) . . ?
O8B P2B C72B 113.5(6) . . ?
C71B P2B C72B 107.8(7) . . ?
C70B P2B C72B 106.1(6) . . ?
O9B P3B C74B 112.5(5) . . ?
O9B P3B C73B 115.4(5) . . ?
C74B P3B C73B 106.7(6) . . ?
O9B P3B C75B 112.8(5) . . ?
C74B P3B C75B 108.5(6) . . ?
C73B P3B C75B 100.0(5) . . ?
O10B P4B C78B 112.9(5) . . ?
O10B P4B C76B 109.0(5) . . ?
C78B P4B C76B 106.7(6) . . ?
O10B P4B C77B 116.3(6) . . ?
C78B P4B C77B 104.8(7) . . ?
C76B P4B C77B 106.6(5) . . ?
O11B P5B C81B 113.1(5) . . ?
O11B P5B C79B 113.4(5) . . ?
C81B P5B C79B 106.4(5) . . ?
O11B P5B C80B 114.4(5) . . ?
C81B P5B C80B 106.9(5) . . ?
C79B P5B C80B 101.7(4) . . ?
O12B P6B C82B 107.3(7) . . ?
O12B P6B C83B 109.7(7) . . ?
C82B P6B C83B 110.4(6) . . ?
O12B P6B C84B 114.4(8) . . ?
C82B P6B C84B 107.6(7) . . ?
C83B P6B C84B 107.3(7) . . ?
C1B O1B C67B 115.8(6) . . ?
C8B O2B C70B 115.3(7) . . ?
C15B O3B C73B 114.6(8) . . ?
C22B O4B C76B 115.3(6) . . ?
C29B O5B C79B 117.9(7) . . ?
C36B O6B C82B 116.9(7) . . ?
C6B C1B C2B 122.2(9) . . ?
C6B C1B O1B 119.2(10) . . ?
C2B C1B O1B 118.6(9) . . ?
C3B C2B C1B 117.9(9) . . ?
C3B C2B C42B 119.3(10) . . ?
C1B C2B C42B 122.8(9) . . ?
C4B C3B C2B 124.8(11) . . ?
C3B C4B C5B 115.3(10) . . ?
C3B C4B C43B 124.0(11) . . ?
C5B C4B C43B 120.6(10) . . ?
C6B C5B C4B 122.5(10) . . ?
C1B C6B C5B 117.3(10) . . ?
C1B C6B C7B 118.9(9) . . ?
C5B C6B C7B 123.8(9) . . ?
C6B C7B C9B 116.0(8) . . ?
C13B C8B C9B 122.5(9) . . ?
C13B C8B O2B 120.4(9) . . ?
C9B C8B O2B 117.0(8) . . ?
C8B C9B C10B 116.1(9) . . ?
C8B C9B C7B 122.0(9) . . ?
C10B C9B C7B 121.9(9) . . ?
C9B C10B C11B 124.3(9) . . ?
C12B C11B C10B 115.3(9) . . ?
C12B C11B C47B 123.9(8) . . ?
C10B C11B C47B 120.7(9) . . ?
C11B C12B C13B 123.2(8) . . ?
C8B C13B C12B 118.5(9) . . ?
C8B C13B C14B 118.7(9) . . ?
C12B C13B C14B 122.5(8) . . ?
C13B C14B C16B 112.9(8) . . ?
C16B C15B O3B 122.9(8) . . ?
C16B C15B C20B 120.5(9) . . ?
O3B C15B C20B 115.9(9) . . ?
C17B C16B C15B 118.5(8) . . ?
C17B C16B C14B 120.2(8) . . ?
C15B C16B C14B 121.3(9) . . ?
C16B C17B C18B 122.6(9) . . ?
C19B C18B C17B 117.8(9) . . ?
C19B C18B C51B 120.5(7) . . ?
C17B C18B C51B 121.7(8) . . ?
C18B C19B C20B 121.5(8) . . ?
C15B C20B C19B 118.8(9) . . ?
C15B C20B C21B 121.6(9) . . ?
C19B C20B C21B 119.6(7) . . ?
C20B C21B C23B 113.7(8) . . ?
C27B C22B C23B 123.0(9) . . ?
C27B C22B O4B 119.1(9) . . ?
C23B C22B O4B 117.8(9) . . ?
C22B C23B C24B 118.6(9) . . ?
C22B C23B C21B 121.8(9) . . ?
C24B C23B C21B 119.6(9) . . ?
C25B C24B C23B 119.2(10) . . ?
C24B C25B C26B 119.7(9) . . ?
C24B C25B C55B 118.0(9) . . ?
C26B C25B C55B 122.1(9) . . ?
C27B C26B C25B 122.8(10) . . ?
C26B C27B C22B 116.6(9) . . ?
C26B C27B C28B 123.6(9) . . ?
C22B C27B C28B 119.8(9) . . ?
C27B C28B C30B 112.5(8) . . ?
C30B C29B O5B 119.0(9) . . ?
C30B C29B C34B 120.7(9) . . ?
O5B C29B C34B 120.2(8) . . ?
C29B C30B C31B 118.5(10) . . ?
C29B C30B C28B 122.0(8) . . ?
C31B C30B C28B 119.1(8) . . ?
C32B C31B C30B 122.0(9) . . ?
C33B C32B C31B 118.6(9) . . ?
C33B C32B C59B 119.9(10) . . ?
C31B C32B C59B 121.2(9) . . ?
C32B C33B C34B 121.3(10) . . ?
C33B C34B C29B 118.8(8) . . ?
C33B C34B C35B 119.0(8) . . ?
C29B C34B C35B 121.8(8) . . ?
C37B C35B C34B 115.1(8) . . ?
O6B C36B C37B 117.0(8) . . ?
O6B C36B C41B 122.4(8) . . ?
C37B C36B C41B 120.5(9) . . ?
C36B C37B C38B 117.4(8) . . ?
C36B C37B C35B 122.3(9) . . ?
C38B C37B C35B 120.2(8) . . ?
C39B C38B C37B 123.5(8) . . ?
C38B C39B C40B 116.9(9) . . ?
C38B C39B C63B 124.6(8) . . ?
C40B C39B C63B 118.2(8) . . ?
C41B C40B C39B 123.1(9) . . ?
C40B C41B C36B 118.3(8) . . ?
C40B C41B C42B 123.1(8) . . ?
C36B C41B C42B 118.5(9) . . ?
C2B C42B C41B 113.9(7) . . ?
C4B C43B C45B 108.3(7) . . ?
C4B C43B C46B 114.6(10) . . ?
C45B C43B C46B 109.0(10) . . ?
C4B C43B C44B 109.2(9) . . ?
C45B C43B C44B 110.0(11) . . ?
C46B C43B C44B 105.8(8) . . ?
C49B C47B C50B 108.9(9) . . ?
C49B C47B C48B 108.9(9) . . ?
C50B C47B C48B 108.3(9) . . ?
C49B C47B C11B 112.7(9) . . ?
C50B C47B C11B 110.6(8) . . ?
C48B C47B C11B 107.4(8) . . ?
C52B C51B C54B 115.0(12) . . ?
C52B C51B C53B 102.8(12) . . ?
C54B C51B C53B 103.9(9) . . ?
C52B C51B C18B 114.2(8) . . ?
C54B C51B C18B 109.8(10) . . ?
C53B C51B C18B 110.5(9) . . ?
C58B C55B C25B 111.7(8) . . ?
C58B C55B C57B 106.0(9) . . ?
C25B C55B C57B 112.2(8) . . ?
C58B C55B C56B 108.3(8) . . ?
C25B C55B C56B 107.9(8) . . ?
C57B C55B C56B 110.6(9) . . ?
C61B C59B C60B 110.1(8) . . ?
C61B C59B C32B 109.9(9) . . ?
C60B C59B C32B 114.2(9) . . ?
C61B C59B C62B 108.3(10) . . ?
C60B C59B C62B 105.6(9) . . ?
C32B C59B C62B 108.6(8) . . ?
C39B C63B C66B 108.9(8) . . ?
C39B C63B C65B 110.7(7) . . ?
C66B C63B C65B 110.2(8) . . ?
C39B C63B C64B 109.9(8) . . ?
C66B C63B C64B 109.5(8) . . ?
C65B C63B C64B 107.5(8) . . ?
O1B C67B P1B 110.5(6) . . ?
O2B C70B P2B 107.8(7) . . ?
O3B C73B P3B 113.6(6) . . ?
O4B C76B P4B 110.7(6) . . ?
O5B C79B P5B 117.7(6) . . ?
O6B C82B P6B 118.4(7) . . ?
C90 C85 C86 125.7(16) . . ?
C90 C85 C91 118.1(17) . . ?
C86 C85 C91 116.2(14) . . ?
C87 C86 C85 114.3(14) . . ?
C86 C87 C88 120.6(15) . . ?
C89 C88 C87 117.5(16) . . ?
C88 C89 C90 130.2(16) . . ?
C85 C90 C89 111.4(16) . . ?
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
P1A O7A 1.497(7) . ?
P1A C68A 1.775(9) . ?
P1A C69A 1.796(9) . ?
P1A C67A 1.798(9) . ?
P2A O8A 1.512(9) . ?
P2A C71A 1.799(10) . ?
P2A C72A 1.801(12) . ?
P2A C70A 1.815(10) . ?
P3A O9A 1.486(5) . ?
P3A C73A 1.792(10) . ?
P3A C75A 1.803(11) . ?
P3A C74A 1.805(11) . ?
P4A O10A 1.513(8) . ?
P4A C78A 1.757(12) . ?
P4A C77A 1.773(13) . ?
P4A C76A 1.805(10) . ?
P5A O11A 1.588(10) . ?
P5A C80A 1.625(10) . ?
P5A C81A 1.758(11) . ?
P5A C79A 1.779(10) . ?
P6A O12A 1.482(7) . ?
P6A C84A 1.745(10) . ?
P6A C82A 1.814(10) . ?
P6A C83A 1.860(12) . ?
O1A C1A 1.398(10) . ?
O1A C67A 1.453(9) . ?
O2A C8A 1.413(10) . ?
O2A C70A 1.423(11) . ?
O3A C15A 1.408(10) . ?
O3A C73A 1.461(11) . ?
O4A C22A 1.412(11) . ?
O4A C76A 1.476(11) . ?
O5A C29A 1.393(12) . ?
O5A C79A 1.450(11) . ?
O6A C36A 1.401(10) . ?
O6A C82A 1.446(9) . ?
C1A C2A 1.392(12) . ?
C1A C6A 1.414(12) . ?
C2A C3A 1.416(12) . ?
C2A C42A 1.491(12) . ?
C3A C4A 1.361(13) . ?
C4A C5A 1.403(12) . ?
C4A C43A 1.536(12) . ?
C5A C6A 1.392(12) . ?
C6A C7A 1.517(12) . ?
C7A C9A 1.546(10) . ?
C8A C9A 1.387(11) . ?
C8A C13A 1.431(10) . ?
C9A C10A 1.360(11) . ?
C10A C11A 1.406(10) . ?
C11A C12A 1.400(11) . ?
C11A C47A 1.529(12) . ?
C12A C13A 1.365(11) . ?
C13A C14A 1.539(11) . ?
C14A C16A 1.533(11) . ?
C15A C20A 1.363(11) . ?
C15A C16A 1.396(12) . ?
C16A C17A 1.416(12) . ?
C17A C18A 1.383(11) . ?
C18A C19A 1.378(13) . ?
C18A C51A 1.557(13) . ?
C19A C20A 1.406(13) . ?
C20A C21A 1.509(13) . ?
C21A C23A 1.514(12) . ?
C22A C27A 1.383(13) . ?
C22A C23A 1.420(13) . ?
C23A C24A 1.374(12) . ?
C24A C25A 1.405(13) . ?
C25A C26A 1.368(13) . ?
C25A C55A 1.548(13) . ?
C26A C27A 1.382(13) . ?
C27A C28A 1.558(13) . ?
C28A C30A 1.499(13) . ?
C29A C30A 1.390(11) . ?
C29A C34A 1.405(13) . ?
C30A C31A 1.421(14) . ?
C31A C32A 1.390(13) . ?
C32A C33A 1.389(11) . ?
C32A C59A 1.520(13) . ?
C33A C34A 1.412(12) . ?
C34A C35A 1.530(11) . ?
C35A C37A 1.519(13) . ?
C36A C37A 1.373(12) . ?
C36A C41A 1.418(12) . ?
C37A C38A 1.401(13) . ?
C38A C39A 1.372(12) . ?
C39A C40A 1.422(12) . ?
C39A C63A 1.542(13) . ?
C40A C41A 1.384(12) . ?
C41A C42A 1.512(12) . ?
C43A C44A 1.515(12) . ?
C43A C45A 1.542(13) . ?
C43A C46A 1.552(12) . ?
C47A C49A 1.493(11) . ?
C47A C48A 1.533(14) . ?
C47A C50A 1.563(15) . ?
C51A C52A 1.489(13) . ?
C51A C54A 1.517(13) . ?
C51A C53A 1.556(15) . ?
C55A C57A 1.515(12) . ?
C55A C58A 1.520(15) . ?
C55A C56A 1.534(13) . ?
C59A C60A 1.490(13) . ?
C59A C61A 1.539(13) . ?
C59A C62A 1.549(14) . ?
C63A C64A 1.475(12) . ?
C63A C65A 1.510(12) . ?
C63A C66A 1.525(14) . ?
P1B O7B 1.514(7) . ?
P1B C68B 1.773(8) . ?
P1B C67B 1.793(9) . ?
P1B C69B 1.807(11) . ?
P2B O8B 1.562(8) . ?
P2B C71B 1.715(11) . ?
P2B C70B 1.793(11) . ?
P2B C72B 1.794(13) . ?
P3B O9B 1.498(7) . ?
P3B C74B 1.770(12) . ?
P3B C73B 1.789(10) . ?
P3B C75B 1.834(10) . ?
P4B O10B 1.512(7) . ?
P4B C78B 1.771(12) . ?
P4B C76B 1.775(9) . ?
P4B C77B 1.785(10) . ?
P5B O11B 1.517(9) . ?
P5B C81B 1.778(10) . ?
P5B C79B 1.779(9) . ?
P5B C80B 1.802(10) . ?
P6B O12B 1.645(13) . ?
P6B C82B 1.657(11) . ?
P6B C83B 1.700(10) . ?
P6B C84B 1.754(14) . ?
O1B C1B 1.413(10) . ?
O1B C67B 1.423(8) . ?
O2B C8B 1.411(10) . ?
O2B C70B 1.448(10) . ?
O3B C15B 1.403(11) . ?
O3B C73B 1.493(11) . ?
O4B C22B 1.411(10) . ?
O4B C76B 1.426(8) . ?
O5B C29B 1.406(10) . ?
O5B C79B 1.429(10) . ?
O6B C36B 1.389(10) . ?
O6B C82B 1.435(12) . ?
C1B C6B 1.380(12) . ?
C1B C2B 1.386(13) . ?
C2B C3B 1.382(12) . ?
C2B C42B 1.528(12) . ?
C3B C4B 1.358(12) . ?
C4B C5B 1.430(14) . ?
C4B C43B 1.490(13) . ?
C5B C6B 1.406(12) . ?
C6B C7B 1.508(12) . ?
C7B C9B 1.540(12) . ?
C8B C13B 1.374(12) . ?
C8B C9B 1.386(12) . ?
C9B C10B 1.407(12) . ?
C10B C11B 1.416(12) . ?
C11B C12B 1.368(12) . ?
C11B C47B 1.534(12) . ?
C12B C13B 1.411(12) . ?
C13B C14B 1.549(13) . ?
C14B C16B 1.562(11) . ?
C15B C16B 1.391(12) . ?
C15B C20B 1.403(11) . ?
C16B C17B 1.390(12) . ?
C17B C18B 1.393(10) . ?
C18B C19B 1.385(12) . ?
C18B C51B 1.520(12) . ?
C19B C20B 1.408(13) . ?
C20B C21B 1.493(12) . ?
C21B C23B 1.544(13) . ?
C22B C27B 1.387(12) . ?
C22B C23B 1.403(12) . ?
C23B C24B 1.422(12) . ?
C24B C25B 1.377(12) . ?
C25B C26B 1.411(12) . ?
C25B C55B 1.530(13) . ?
C26B C27B 1.379(11) . ?
C27B C28B 1.495(12) . ?
C28B C30B 1.519(13) . ?
C29B C30B 1.365(11) . ?
C29B C34B 1.408(12) . ?
C30B C31B 1.400(12) . ?
C31B C32B 1.389(13) . ?
C32B C33B 1.358(11) . ?
C32B C59B 1.554(13) . ?
C33B C34B 1.402(11) . ?
C34B C35B 1.529(11) . ?
C35B C37B 1.503(11) . ?
C36B C37B 1.405(11) . ?
C36B C41B 1.406(12) . ?
C37B C38B 1.431(12) . ?
C38B C39B 1.358(11) . ?
C39B C40B 1.404(11) . ?
C39B C63B 1.528(12) . ?
C40B C41B 1.393(13) . ?
C41B C42B 1.542(12) . ?
C43B C45B 1.528(13) . ?
C43B C46B 1.533(14) . ?
C43B C44B 1.549(14) . ?
C47B C49B 1.507(15) . ?
C47B C50B 1.517(11) . ?
C47B C48B 1.530(13) . ?
C51B C52B 1.467(14) . ?
C51B C54B 1.504(14) . ?
C51B C53B 1.509(14) . ?
C55B C58B 1.524(13) . ?
C55B C57B 1.545(14) . ?
C55B C56B 1.567(12) . ?
C59B C61B 1.488(14) . ?
C59B C60B 1.524(13) . ?
C59B C62B 1.557(14) . ?
C63B C66B 1.530(13) . ?
C63B C65B 1.537(11) . ?
C63B C64B 1.596(14) . ?
C85 C90 1.320(16) . ?
C85 C86 1.52(2) . ?
C85 C91 1.550(18) . ?
C86 C87 1.400(17) . ?
C87 C88 1.433(16) . ?
C88 C89 1.276(18) . ?
C89 C90 1.442(18) . ?
