#------------------------------------------------------------------------------
#$Date: 2023-02-09 10:36:36 +0200 (Thu, 09 Feb 2023) $
#$Revision: 280835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106732.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_8106732
loop_
_publ_author_name
'Manicum, Amanda-Lee'
'Schutte-Smith, Marietjie'
'Visser, Hendrik G.'
_publ_section_title
;
 Crystal structure of fac-(acetylacetonato-κ 2
 O,O′)tricarbonyl(tri(p-tolyl)phosphine-\kP)rhenium(I), C29H28O5PRe
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              951
_journal_page_last               955
_journal_paper_doi               10.1515/ncrs-2017-0095
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C29 H28 O5 P Re'
_chemical_formula_sum            'C29 H28 O5 P Re'
_chemical_formula_weight         673.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-22T11:37:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.442(5)
_cell_angle_beta                 100.844(5)
_cell_angle_gamma                104.240(5)
_cell_formula_units_Z            8
_cell_length_a                   12.733(5)
_cell_length_b                   18.668(5)
_cell_length_c                   24.779(5)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     5419(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108469
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    4.58
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         26855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²+1.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                22905
_reflns_number_total             26855
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            suppl_ncrs-2017-0095_suppl.cif
_cod_data_source_block           15mav2_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1A 0.8610(3) 0.4638(2) 0.06053(15) 0.0215(7) Uani d . 1 . . C
C1B 0.1405(3) 0.1967(2) 0.21517(15) 0.0236(8) Uani d . 1 . . C
C1C 0.7777(3) -0.09041(19) 0.24114(14) 0.0175(7) Uani d . 1 . . C
C1D 1.3331(3) -0.3686(2) 0.40066(15) 0.0211(7) Uani d . 1 . . C
C2A 0.6893(3) 0.36545(19) 0.08047(14) 0.0196(7) Uani d . 1 . . C
C2B 0.2517(3) 0.1190(2) 0.27255(15) 0.0216(7) Uani d . 1 . . C
C2C 0.8896(3) -0.1711(2) 0.29682(14) 0.0211(7) Uani d . 1 . . C
C2D 1.1544(3) -0.4750(2) 0.39997(15) 0.0228(7) Uani d . 1 . . C
C3A 0.6554(3) 0.4456(2) 0.00131(15) 0.0268(8) Uani d . 1 . . C
C3B 0.0652(3) 0.0409(2) 0.18988(15) 0.0248(8) Uani d . 1 . . C
C3C 0.9625(3) -0.0141(2) 0.32562(16) 0.0265(8) Uani d . 1 . . C
C3D 1.3439(3) -0.4620(2) 0.47095(16) 0.0277(8) Uani d . 1 . . C
C4A 0.4951(3) 0.1825(2) -0.11948(15) 0.0239(8) Uani d . 1 . . C
H4A1 0.4616 0.168 -0.0893 0.036 Uiso calc R 1 . . H
H4A2 0.5169 0.1397 -0.1392 0.036 Uiso calc R 1 . . H
H4A3 0.4406 0.1954 -0.1466 0.036 Uiso calc R 1 . . H
C4B 0.3412(3) -0.0594(2) 0.11076(16) 0.0304(9) Uani d . 1 . . C
H4B1 0.3706 -0.0645 0.1488 0.046 Uiso calc R 1 . . H
H4B2 0.4034 -0.0427 0.0937 0.046 Uiso calc R 1 . . H
H4B3 0.2909 -0.1088 0.087 0.046 Uiso calc R 1 . . H
C4C 0.8849(3) -0.0739(2) 0.50317(15) 0.0294(8) Uani d . 1 . . C
H4C1 0.9265 -0.1114 0.4973 0.044 Uiso calc R 1 . . H
H4C2 0.8208 -0.0949 0.5177 0.044 Uiso calc R 1 . . H
H4C3 0.9341 -0.0268 0.5307 0.044 Uiso calc R 1 . . H
C4D 1.1549(3) -0.4244(3) 0.61471(18) 0.0382(10) Uani d . 1 . . C
H4D1 1.0942 -0.4692 0.5909 0.057 Uiso calc R 1 . . H
H4D2 1.1235 -0.3884 0.636 0.057 Uiso calc R 1 . . H
H4D3 1.2058 -0.4405 0.6414 0.057 Uiso calc R 1 . . H
C5A 0.5970(3) 0.2509(2) -0.09391(14) 0.0201(7) Uani d . 1 . . C
C5B 0.2779(3) -0.00123(19) 0.11499(15) 0.0212(7) Uani d . 1 . . C
C5C 0.8442(3) -0.0566(2) 0.44757(15) 0.0233(7) Uani d . 1 . . C
C5D 1.2181(3) -0.3860(2) 0.57760(16) 0.0265(8) Uani d . 1 . . C
C6A 0.6577(3) 0.2819(2) -0.12914(15) 0.0251(8) Uani d . 1 . . C
H6A 0.6321 0.2581 -0.1687 0.03 Uiso calc R 1 . . H
C6B 0.2288(3) 0.0162(2) 0.06637(15) 0.0252(8) Uani d . 1 . . C
H6B 0.2358 -0.0112 0.0312 0.03 Uiso calc R 1 . . H
C6C 0.7827(3) -0.0041(2) 0.44570(14) 0.0251(8) Uani d . 1 . . C
H6C 0.7693 0.0189 0.4805 0.03 Uiso calc R 1 . . H
C6D 1.3086(3) -0.3203(2) 0.60350(15) 0.0292(9) Uani d . 1 . . C
H6D 1.3247 -0.3024 0.6437 0.035 Uiso calc R 1 . . H
C7A 0.7527(3) 0.3448(2) -0.11150(15) 0.0238(8) Uani d . 1 . . C
C7B 0.1699(3) 0.0702(2) 0.06393(15) 0.0226(7) Uani d . 1 . . C
C7C 0.7394(3) 0.01749(19) 0.39798(15) 0.0213(7) Uani d . 1 . . C
C7D 1.3768(3) -0.2789(2) 0.57595(15) 0.0230(7) Uani d . 1 . . C
C8A 0.8099(3) 0.3691(2) -0.15599(15) 0.0345(9) Uani d . 1 . . C
H8A1 0.875 0.414 -0.1377 0.052 Uiso calc R 1 . . H
H8A2 0.7573 0.382 -0.1841 0.052 Uiso calc R 1 . . H
H8A3 0.8343 0.3272 -0.175 0.052 Uiso calc R 1 . . H
C8B 0.1227(3) 0.0833(2) 0.00765(15) 0.0310(9) Uani d . 1 . . C
H8B1 0.0846 0.1227 0.0136 0.047 Uiso calc R 1 . . H
H8B2 0.0693 0.0356 -0.0171 0.047 Uiso calc R 1 . . H
H8B3 0.1836 0.1001 -0.0103 0.047 Uiso calc R 1 . . H
C8C 0.6729(3) 0.0743(2) 0.40238(16) 0.0305(9) Uani d . 1 . . C
H8C1 0.649 0.0831 0.3649 0.046 Uiso calc R 1 . . H
H8C2 0.7196 0.1227 0.4292 0.046 Uiso calc R 1 . . H
H8C3 0.6069 0.0539 0.4159 0.046 Uiso calc R 1 . . H
C8D 1.4706(3) -0.2093(2) 0.61028(16) 0.0298(8) Uani d . 1 . . C
H8D1 1.5109 -0.1866 0.5849 0.045 Uiso calc R 1 . . H
H8D2 1.5221 -0.2239 0.6377 0.045 Uiso calc R 1 . . H
H8D3 1.44 -0.172 0.6307 0.045 Uiso calc R 1 . . H
C11A 0.9796(3) 0.34911(19) 0.10138(14) 0.0184(7) Uani d . 1 . . C
C11B 0.4316(3) 0.30111(19) 0.24776(14) 0.0200(7) Uani d . 1 . . C
C11C 0.6094(3) -0.28057(19) 0.26070(14) 0.0182(7) Uani d . 1 . . C
C11D 1.0342(3) -0.35206(19) 0.36933(14) 0.0187(7) Uani d . 1 . . C
C12A 1.0891(3) 0.3813(2) 0.10062(16) 0.0268(8) Uani d . 1 . . C
H12A 1.1102 0.375 0.0656 0.032 Uiso calc R 1 . . H
C12B 0.5157(3) 0.3609(2) 0.24207(16) 0.0284(8) Uani d . 1 . . C
H12B 0.544 0.3547 0.2091 0.034 Uiso calc R 1 . . H
C12C 0.5417(3) -0.3467(2) 0.26843(15) 0.0251(8) Uani d . 1 . . C
H12C 0.5171 -0.3451 0.3024 0.03 Uiso calc R 1 . . H
C12D 0.9190(3) -0.36788(19) 0.36152(14) 0.0206(7) Uani d . 1 . . C
H12D 0.8889 -0.3555 0.3932 0.025 Uiso calc R 1 . . H
C13A 1.1686(3) 0.4230(2) 0.15099(16) 0.0310(9) Uani d . 1 . . C
H13A 1.2436 0.4448 0.1497 0.037 Uiso calc R 1 . . H
C13B 0.5586(3) 0.4291(2) 0.28400(16) 0.0286(8) Uani d . 1 . . C
H13B 0.6156 0.4693 0.2792 0.034 Uiso calc R 1 . . H
C13C 0.5098(3) -0.4150(2) 0.22671(16) 0.0275(8) Uani d . 1 . . C
H13C 0.464 -0.4596 0.2329 0.033 Uiso calc R 1 . . H
C13D 0.8478(3) -0.4015(2) 0.30800(15) 0.0255(8) Uani d . 1 . . C
H13D 0.7693 -0.4117 0.3035 0.031 Uiso calc R 1 . . H
C14A 1.1414(3) 0.4334(2) 0.20260(15) 0.0269(8) Uani d . 1 . . C
C14B 0.5196(3) 0.4400(2) 0.33298(15) 0.0259(8) Uani d . 1 . . C
C14C 0.5428(3) -0.4200(2) 0.17632(15) 0.0242(8) Uani d . 1 . . C
C14D 0.8887(3) -0.4207(2) 0.26055(15) 0.0248(8) Uani d . 1 . . C
C15A 1.0309(3) 0.4013(2) 0.20307(16) 0.0288(8) Uani d . 1 . . C
H15A 1.01 0.4076 0.2381 0.035 Uiso calc R 1 . . H
C15B 0.4352(3) 0.3804(2) 0.33813(15) 0.0261(8) Uani d . 1 . . C
H15B 0.4065 0.3866 0.3709 0.031 Uiso calc R 1 . . H
C15C 0.6112(3) -0.3530(2) 0.16883(15) 0.0258(8) Uani d . 1 . . C
H15C 0.6355 -0.3546 0.1348 0.031 Uiso calc R 1 . . H
C15D 1.0049(3) -0.4030(2) 0.26833(15) 0.0270(8) Uani d . 1 . . C
H15D 1.0351 -0.4144 0.2365 0.032 Uiso calc R 1 . . H
C16A 0.9516(3) 0.3607(2) 0.15361(15) 0.0245(8) Uani d . 1 . . C
H16A 0.8763 0.3402 0.1549 0.029 Uiso calc R 1 . . H
C16B 0.3920(3) 0.3118(2) 0.29634(15) 0.0240(8) Uani d . 1 . . C
H16B 0.3347 0.2718 0.301 0.029 Uiso calc R 1 . . H
C16C 0.6434(3) -0.2851(2) 0.21032(14) 0.0218(7) Uani d . 1 . . C
H16C 0.6899 -0.2406 0.2044 0.026 Uiso calc R 1 . . H
C16D 1.0752(3) -0.3697(2) 0.32123(15) 0.0246(8) Uani d . 1 . . C
H16D 1.1537 -0.3582 0.3255 0.03 Uiso calc R 1 . . H
C17A 1.2290(3) 0.4776(3) 0.25685(17) 0.0427(11) Uani d . 1 . . C
H17A 1.1944 0.4794 0.289 0.064 Uiso calc R 1 . . H
H17B 1.2619 0.5297 0.2544 0.064 Uiso calc R 1 . . H
H17C 1.2877 0.4523 0.2624 0.064 Uiso calc R 1 . . H
C17B 0.5686(4) 0.5141(2) 0.37821(17) 0.0384(10) Uani d . 1 . . C
H17D 0.5317 0.5121 0.4094 0.058 Uiso calc R 1 . . H
H17E 0.5574 0.5563 0.3621 0.058 Uiso calc R 1 . . H
H17F 0.6489 0.5223 0.3927 0.058 Uiso calc R 1 . . H
C17C 0.5085(3) -0.4945(2) 0.13160(17) 0.0352(9) Uani d . 1 . . C
H17G 0.5391 -0.4866 0.0991 0.053 Uiso calc R 1 . . H
H17H 0.4266 -0.5135 0.1191 0.053 Uiso calc R 1 . . H
H17I 0.5373 -0.532 0.1475 0.053 Uiso calc R 1 . . H
C17D 0.8114(3) -0.4596(3) 0.20221(16) 0.0390(10) Uani d . 1 . . C
H17J 0.8558 -0.4681 0.1746 0.059 Uiso calc R 1 . . H
H17K 0.7656 -0.4271 0.1913 0.059 Uiso calc R 1 . . H
H17L 0.7626 -0.5088 0.2029 0.059 Uiso calc R 1 . . H
C21A 0.8087(3) 0.20825(18) 0.05539(13) 0.0177(7) Uani d . 1 . . C
C21B 0.5125(3) 0.17775(19) 0.20704(14) 0.0185(7) Uani d . 1 . . C
C21C 0.5145(3) -0.16280(19) 0.29751(13) 0.0167(7) Uani d . 1 . . C
C21D 1.1984(3) -0.21424(19) 0.43085(14) 0.0191(7) Uani d . 1 . . C
C22A 0.8785(3) 0.1720(2) 0.08264(14) 0.0228(7) Uani d . 1 . . C
H22A 0.9573 0.1946 0.0934 0.027 Uiso calc R 1 . . H
C22B 0.6087(3) 0.2137(2) 0.19256(15) 0.0241(8) Uani d . 1 . . C
H22B 0.6072 0.252 0.1725 0.029 Uiso calc R 1 . . H
C22C 0.4135(3) -0.2079(2) 0.30319(15) 0.0221(7) Uani d . 1 . . C
H22C 0.4127 -0.2515 0.3176 0.026 Uiso calc R 1 . . H
C22D 1.3141(3) -0.1799(2) 0.44813(14) 0.0205(7) Uani d . 1 . . C
H22D 1.3615 -0.2063 0.4644 0.025 Uiso calc R 1 . . H
C23A 0.8321(3) 0.1028(2) 0.09390(15) 0.0282(8) Uani d . 1 . . C
H23A 0.8802 0.0783 0.1122 0.034 Uiso calc R 1 . . H
C23B 0.7067(3) 0.1943(2) 0.20693(16) 0.0266(8) Uani d . 1 . . C
H23B 0.7712 0.2194 0.1964 0.032 Uiso calc R 1 . . H
C23C 0.3148(3) -0.1897(2) 0.28808(14) 0.0226(7) Uani d . 1 . . C
H23C 0.2476 -0.2207 0.2928 0.027 Uiso calc R 1 . . H
C23D 1.3601(3) -0.1078(2) 0.44170(15) 0.0247(8) Uani d . 1 . . C
H23D 1.4389 -0.0854 0.4539 0.03 Uiso calc R 1 . . H
C24A 0.7168(3) 0.0682(2) 0.07908(15) 0.0261(8) Uani d . 1 . . C
C24B 0.7122(3) 0.1387(2) 0.23663(15) 0.0232(7) Uani d . 1 . . C
C24C 0.3122(3) -0.1269(2) 0.26605(14) 0.0219(7) Uani d . 1 . . C
C24D 1.2938(3) -0.0676(2) 0.41784(15) 0.0240(8) Uani d . 1 . . C
C25A 0.6485(3) 0.1056(2) 0.05262(15) 0.0238(8) Uani d . 1 . . C
H25A 0.5697 0.0833 0.0425 0.029 Uiso calc R 1 . . H
C25B 0.6158(3) 0.1026(2) 0.25096(15) 0.0236(8) Uani d . 1 . . C
H25B 0.6175 0.0643 0.271 0.028 Uiso calc R 1 . . H
C25C 0.4115(3) -0.0827(2) 0.25981(14) 0.0218(7) Uani d . 1 . . C
H25C 0.4112 -0.0399 0.2446 0.026 Uiso calc R 1 . . H
C25D 1.1787(3) -0.1022(2) 0.40055(15) 0.0267(8) Uani d . 1 . . C
H25D 1.1315 -0.076 0.3839 0.032 Uiso calc R 1 . . H
C26A 0.6929(3) 0.1743(2) 0.04071(14) 0.0213(7) Uani d . 1 . . C
H26A 0.6445 0.1985 0.0225 0.026 Uiso calc R 1 . . H
C26B 0.5172(3) 0.12169(19) 0.23653(14) 0.0199(7) Uani d . 1 . . C
H26B 0.4525 0.0964 0.2468 0.024 Uiso calc R 1 . . H
C26C 0.5121(3) -0.0996(2) 0.27539(14) 0.0205(7) Uani d . 1 . . C
H26C 0.5792 -0.0681 0.271 0.025 Uiso calc R 1 . . H
C26D 1.1312(3) -0.1744(2) 0.40712(15) 0.0247(8) Uani d . 1 . . C
H26D 1.0524 -0.1966 0.3953 0.03 Uiso calc R 1 . . H
C27A 0.6670(4) -0.0067(2) 0.09175(19) 0.0398(10) Uani d . 1 . . C
H27A 0.7272 -0.0244 0.1103 0.06 Uiso calc R 1 . . H
H27B 0.6238 -0.0447 0.0562 0.06 Uiso calc R 1 . . H
H27C 0.6177 0.0004 0.117 0.06 Uiso calc R 1 . . H
C27B 0.8192(3) 0.1181(2) 0.25245(17) 0.0336(9) Uani d . 1 . . C
H27D 0.8774 0.1491 0.2388 0.05 Uiso calc R 1 . . H
H27E 0.8065 0.0638 0.235 0.05 Uiso calc R 1 . . H
H27F 0.8432 0.1281 0.2939 0.05 Uiso calc R 1 . . H
C27C 0.2042(3) -0.1082(2) 0.24890(17) 0.0325(9) Uani d . 1 . . C
H27G 0.1433 -0.1455 0.2564 0.049 Uiso calc R 1 . . H
H27H 0.188 -0.1104 0.2083 0.049 Uiso calc R 1 . . H
H27I 0.2111 -0.0568 0.2708 0.049 Uiso calc R 1 . . H
C27D 1.3449(3) 0.0108(2) 0.41083(18) 0.0358(10) Uani d . 1 . . C
H27J 1.2856 0.0303 0.3936 0.054 Uiso calc R 1 . . H
H27K 1.3965 0.0077 0.3863 0.054 Uiso calc R 1 . . H
H27L 1.386 0.0454 0.4481 0.054 Uiso calc R 1 . . H
C31A 0.9373(3) 0.26878(19) -0.01782(14) 0.0183(7) Uani d . 1 . . C
C31B 0.3794(3) 0.23526(19) 0.12813(14) 0.0188(7) Uani d . 1 . . C
C31C 0.6471(3) -0.21734(19) 0.37949(13) 0.0167(7) Uani d . 1 . . C
C31D 1.0556(3) -0.2951(2) 0.49070(14) 0.0199(7) Uani d . 1 . . C
C32A 0.9962(3) 0.3251(2) -0.03973(15) 0.0221(7) Uani d . 1 . . C
H32A 1.0011 0.3771 -0.025 0.027 Uiso calc R 1 . . H
C32B 0.3264(3) 0.2901(2) 0.11822(15) 0.0247(8) Uani d . 1 . . C
H32B 0.2953 0.3129 0.1466 0.03 Uiso calc R 1 . . H
C32C 0.7144(3) -0.2628(2) 0.39317(14) 0.0229(8) Uani d . 1 . . C
H32C 0.7578 -0.2776 0.3681 0.028 Uiso calc R 1 . . H
C32D 0.9880(3) -0.3586(2) 0.50176(15) 0.0240(8) Uani d . 1 . . C
H32D 0.9767 -0.4082 0.4785 0.029 Uiso calc R 1 . . H
C33A 1.0476(3) 0.3056(2) -0.08286(15) 0.0256(8) Uani d . 1 . . C
H33A 1.0883 0.3445 -0.097 0.031 Uiso calc R 1 . . H
C33B 0.3185(3) 0.3117(2) 0.06750(15) 0.0261(8) Uani d . 1 . . C
H33B 0.2828 0.3497 0.0619 0.031 Uiso calc R 1 . . H
C33C 0.7193(3) -0.2869(2) 0.44278(15) 0.0250(8) Uani d . 1 . . C
H33C 0.7652 -0.3184 0.4511 0.03 Uiso calc R 1 . . H
C33D 0.9370(3) -0.3501(2) 0.54645(16) 0.0298(9) Uani d . 1 . . C
H33D 0.8893 -0.394 0.5526 0.036 Uiso calc R 1 . . H
C34A 1.0403(3) 0.2292(2) -0.10578(15) 0.0236(8) Uani d . 1 . . C
C34B 0.3616(3) 0.2788(2) 0.02480(15) 0.0219(7) Uani d . 1 . . C
C34C 0.6575(3) -0.2653(2) 0.48048(14) 0.0211(7) Uani d . 1 . . C
C34D 0.9544(3) -0.2788(3) 0.58233(16) 0.0335(10) Uani d . 1 . . C
C35A 0.9801(3) 0.1736(2) -0.08430(15) 0.0234(7) Uani d . 1 . . C
H35A 0.973 0.1214 -0.0998 0.028 Uiso calc R 1 . . H
C35B 0.4101(3) 0.2219(2) 0.03401(15) 0.0246(8) Uani d . 1 . . C
H35B 0.4381 0.1974 0.005 0.03 Uiso calc R 1 . . H
C35C 0.5952(3) -0.2163(2) 0.46820(14) 0.0221(7) Uani d . 1 . . C
H35C 0.5557 -0.1987 0.4944 0.026 Uiso calc R 1 . . H
C35D 1.0192(3) -0.2157(3) 0.57058(16) 0.0336(9) Uani d . 1 . . C
H35D 1.03 -0.1662 0.594 0.04 Uiso calc R 1 . . H
C36A 0.9301(3) 0.19315(19) -0.04068(14) 0.0198(7) Uani d . 1 . . C
H36A 0.8904 0.1542 -0.0263 0.024 Uiso calc R 1 . . H
C36B 0.4185(3) 0.2000(2) 0.08456(14) 0.0212(7) Uani d . 1 . . C
H36B 0.4514 0.1605 0.0895 0.025 Uiso calc R 1 . . H
C36C 0.5896(3) -0.1927(2) 0.41858(14) 0.0198(7) Uani d . 1 . . C
H36C 0.5463 -0.1594 0.4111 0.024 Uiso calc R 1 . . H
C36D 1.0694(3) -0.2230(2) 0.52489(15) 0.0274(8) Uani d . 1 . . C
H36D 1.1129 -0.1787 0.5173 0.033 Uiso calc R 1 . . H
C37A 1.0964(3) 0.2081(2) -0.15229(16) 0.0343(9) Uani d . 1 . . C
H37A 1.1346 0.2545 -0.1618 0.052 Uiso calc R 1 . . H
H37B 1.0401 0.1737 -0.186 0.052 Uiso calc R 1 . . H
H37C 1.1511 0.1824 -0.1393 0.052 Uiso calc R 1 . . H
C37B 0.3565(3) 0.3052(2) -0.02864(16) 0.0317(9) Uani d . 1 . . C
H37D 0.3193 0.3455 -0.0269 0.048 Uiso calc R 1 . . H
H37E 0.3142 0.2621 -0.0614 0.048 Uiso calc R 1 . . H
H37F 0.4326 0.3254 -0.0326 0.048 Uiso calc R 1 . . H
C37C 0.6571(3) -0.2946(2) 0.53295(16) 0.0331(9) Uani d . 1 . . C
H37G 0.7054 -0.3281 0.5346 0.05 Uiso calc R 1 . . H
H37H 0.5806 -0.3234 0.5315 0.05 Uiso calc R 1 . . H
H37I 0.6852 -0.2513 0.5668 0.05 Uiso calc R 1 . . H
C37D 0.9076(4) -0.2705(3) 0.63470(17) 0.0485(13) Uani d . 1 . . C
H37J 0.8639 -0.321 0.6362 0.073 Uiso calc R 1 . . H
H37K 0.8593 -0.237 0.6327 0.073 Uiso calc R 1 . . H
H37L 0.9694 -0.2483 0.669 0.073 Uiso calc R 1 . . H
O1A 0.9307(2) 0.51703(14) 0.08670(11) 0.0319(6) Uani d . 1 . . O
O1B 0.0997(2) 0.24427(17) 0.22686(12) 0.0380(7) Uani d . 1 . . O
O1C 0.74866(19) -0.08874(14) 0.19430(10) 0.0232(5) Uani d . 1 . . O
O1D 1.3778(2) -0.35750(15) 0.36545(10) 0.0276(6) Uani d . 1 . . O
O2A 0.6562(2) 0.35904(14) 0.12002(10) 0.0274(6) Uani d . 1 . . O
O2B 0.2779(2) 0.12048(16) 0.32028(11) 0.0310(6) Uani d . 1 . . O
O2C 0.9300(2) -0.21903(15) 0.28540(11) 0.0296(6) Uani d . 1 . . O
O2D 1.0945(2) -0.52600(15) 0.36482(11) 0.0323(6) Uani d . 1 . . O
O3A 0.6113(3) 0.49184(19) -0.00153(13) 0.0492(9) Uani d . 1 . . O
O3B -0.0171(2) -0.00089(16) 0.18877(12) 0.0359(7) Uani d . 1 . . O
O3C 1.0441(2) 0.03077(16) 0.32850(13) 0.0388(7) Uani d . 1 . . O
O3D 1.3856(2) -0.51004(18) 0.47353(13) 0.0425(8) Uani d . 1 . . O
O4A 0.61673(18) 0.27630(13) -0.03988(9) 0.0191(5) Uani d . 1 . . O
O4B 0.27709(19) 0.02853(14) 0.16623(10) 0.0209(5) Uani d . 1 . . O
O4C 0.87074(19) -0.09210(14) 0.40541(10) 0.0228(5) Uani d . 1 . . O
O4D 1.1838(2) -0.41809(15) 0.52454(10) 0.0242(6) Uani d . 1 . . O
O5A 0.79732(19) 0.38462(14) -0.06084(10) 0.0207(5) Uani d . 1 . . O
O5B 0.1534(2) 0.11241(14) 0.10691(10) 0.0229(5) Uani d . 1 . . O
O5C 0.74901(19) -0.00613(14) 0.34744(10) 0.0217(5) Uani d . 1 . . O
O5D 1.37022(18) -0.29578(14) 0.52267(10) 0.0211(5) Uani d . 1 . . O
P1A 0.86810(7) 0.29695(5) 0.03730(4) 0.01593(17) Uani d . 1 . . P
P2B 0.38580(7) 0.20841(5) 0.19499(4) 0.01696(17) Uani d . 1 . . P
P3C 0.64372(7) -0.18889(5) 0.31314(4) 0.01565(17) Uani d . 1 . . P
P4D 1.13523(7) -0.30956(5) 0.43782(4) 0.01733(17) Uani d . 1 . . P
Re1A 0.742490(10) 0.375516(7) 0.014352(5) 0.01548(4) Uani d . 1 . . Re
Re2B 0.205511(11) 0.116401(8) 0.194413(6) 0.01708(4) Uani d . 1 . . Re
Re3C 0.822697(10) -0.092164(8) 0.318269(5) 0.01607(4) Uani d . 1 . . Re
Re4D 1.258990(11) -0.391199(8) 0.458099(6) 0.01742(4) Uani d . 1 . . Re
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Re Re -1.0185 7.231 '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
O1A C1A Re1A 178.2(3) . .
O1B C1B Re2B 178.8(4) . .
O1C C1C Re3C 178.7(3) . .
O1D C1D Re4D 177.8(3) . .
O2A C2A Re1A 179.4(4) . .
O2B C2B Re2B 178.8(3) . .
O2C C2C Re3C 178.0(3) . .
O2D C2D Re4D 177.9(3) . .
O3A C3A Re1A 173.2(4) . .
O3B C3B Re2B 177.4(3) . .
O3C C3C Re3C 178.2(4) . .
O3D C3D Re4D 172.3(4) . .
C5A C4A H4A1 109.5 . .
C5A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C5A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C5B C4B H4B1 109.5 . .
C5B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C5B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C5C C4C H4C1 109.5 . .
C5C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
C5C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
C5D C4D H4D1 109.5 . .
C5D C4D H4D2 109.5 . .
H4D1 C4D H4D2 109.5 . .
C5D C4D H4D3 109.5 . .
H4D1 C4D H4D3 109.5 . .
H4D2 C4D H4D3 109.5 . .
O4A C5A C6A 126.2(3) . .
O4A C5A C4A 114.3(3) . .
C6A C5A C4A 119.5(3) . .
O4B C5B C6B 126.5(3) . .
O4B C5B C4B 113.4(3) . .
C6B C5B C4B 120.1(3) . .
O4C C5C C6C 125.4(3) . .
O4C C5C C4C 115.1(3) . .
C6C C5C C4C 119.5(3) . .
O4D C5D C6D 125.9(3) . .
O4D C5D C4D 115.5(4) . .
C6D C5D C4D 118.5(3) . .
C5A C6A C7A 125.7(3) . .
C5A C6A H6A 117.2 . .
C7A C6A H6A 117.2 . .
C5B C6B C7B 126.4(3) . .
C5B C6B H6B 116.8 . .
C7B C6B H6B 116.8 . .
C7C C6C C5C 126.3(3) . .
C7C C6C H6C 116.9 . .
C5C C6C H6C 116.9 . .
C7D C6D C5D 126.0(3) . .
C7D C6D H6D 117 . .
C5D C6D H6D 117 . .
O5A C7A C6A 126.0(3) . .
O5A C7A C8A 115.8(3) . .
C6A C7A C8A 118.2(3) . .
O5B C7B C6B 125.2(3) . .
O5B C7B C8B 114.7(3) . .
C6B C7B C8B 120.1(3) . .
O5C C7C C6C 126.6(3) . .
O5C C7C C8C 113.1(3) . .
C6C C7C C8C 120.3(3) . .
O5D C7D C6D 125.8(4) . .
O5D C7D C8D 115.0(3) . .
C6D C7D C8D 119.2(3) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C7C C8C H8C1 109.5 . .
C7C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C7C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C7D C8D H8D1 109.5 . .
C7D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C7D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
C12A C11A C16A 118.1(3) . .
C12A C11A P1A 123.5(3) . .
C16A C11A P1A 118.3(3) . .
C16B C11B C12B 118.3(3) . .
C16B C11B P2B 121.7(3) . .
C12B C11B P2B 119.7(3) . .
C16C C11C C12C 118.2(3) . .
C16C C11C P3C 121.0(3) . .
C12C C11C P3C 120.6(2) . .
C12D C11D C16D 117.9(3) . .
C12D C11D P4D 124.3(3) . .
C16D C11D P4D 117.8(3) . .
C11A C12A C13A 120.3(3) . .
C11A C12A H12A 119.9 . .
C13A C12A H12A 119.9 . .
C13B C12B C11B 120.7(3) . .
C13B C12B H12B 119.7 . .
C11B C12B H12B 119.7 . .
C13C C12C C11C 120.3(3) . .
C13C C12C H12C 119.8 . .
C11C C12C H12C 119.8 . .
C13D C12D C11D 120.6(3) . .
C13D C12D H12D 119.7 . .
C11D C12D H12D 119.7 . .
C14A C13A C12A 121.6(3) . .
C14A C13A H13A 119.2 . .
C12A C13A H13A 119.2 . .
C12B C13B C14B 121.3(3) . .
C12B C13B H13B 119.4 . .
C14B C13B H13B 119.4 . .
C14C C13C C12C 121.9(3) . .
C14C C13C H13C 119.1 . .
C12C C13C H13C 119.1 . .
C12D C13D C14D 121.3(3) . .
C12D C13D H13D 119.3 . .
C14D C13D H13D 119.3 . .
C13A C14A C15A 117.8(3) . .
C13A C14A C17A 121.0(3) . .
C15A C14A C17A 121.2(3) . .
C15B C14B C13B 117.7(3) . .
C15B C14B C17B 122.0(3) . .
C13B C14B C17B 120.2(4) . .
C13C C14C C15C 117.5(3) . .
C13C C14C C17C 121.4(3) . .
C15C C14C C17C 121.1(3) . .
C13D C14D C15D 117.9(3) . .
C13D C14D C17D 121.7(3) . .
C15D C14D C17D 120.4(3) . .
C16A C15A C14A 121.0(3) . .
C16A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
C14B C15B C16B 121.3(3) . .
C14B C15B H15B 119.3 . .
C16B C15B H15B 119.3 . .
C16C C15C C14C 120.8(3) . .
C16C C15C H15C 119.6 . .
C14C C15C H15C 119.6 . .
C16D C15D C14D 120.7(3) . .
C16D C15D H15D 119.7 . .
C14D C15D H15D 119.7 . .
C15A C16A C11A 121.1(3) . .
C15A C16A H16A 119.4 . .
C11A C16A H16A 119.4 . .
C11B C16B C15B 120.7(3) . .
C11B C16B H16B 119.6 . .
C15B C16B H16B 119.6 . .
C15C C16C C11C 121.3(3) . .
C15C C16C H16C 119.4 . .
C11C C16C H16C 119.4 . .
C15D C16D C11D 121.5(3) . .
C15D C16D H16D 119.2 . .
C11D C16D H16D 119.2 . .
C14A C17A H17A 109.5 . .
C14A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C14B C17B H17D 109.5 . .
C14B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C14B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C14C C17C H17G 109.5 . .
C14C C17C H17H 109.5 . .
H17G C17C H17H 109.5 . .
C14C C17C H17I 109.5 . .
H17G C17C H17I 109.5 . .
H17H C17C H17I 109.5 . .
C14D C17D H17J 109.5 . .
C14D C17D H17K 109.5 . .
H17J C17D H17K 109.5 . .
C14D C17D H17L 109.5 . .
H17J C17D H17L 109.5 . .
H17K C17D H17L 109.5 . .
C22A C21A C26A 119.0(3) . .
C22A C21A P1A 120.4(3) . .
C26A C21A P1A 120.5(2) . .
C22B C21B C26B 118.3(3) . .
C22B C21B P2B 122.0(3) . .
C26B C21B P2B 119.4(2) . .
C26C C21C C22C 118.0(3) . .
C26C C21C P3C 120.3(2) . .
C22C C21C P3C 121.5(3) . .
C26D C21D C22D 118.5(3) . .
C26D C21D P4D 119.8(3) . .
C22D C21D P4D 121.6(2) . .
C23A C22A C21A 119.7(3) . .
C23A C22A H22A 120.2 . .
C21A C22A H22A 120.2 . .
C23B C22B C21B 120.9(3) . .
C23B C22B H22B 119.5 . .
C21B C22B H22B 119.5 . .
C23C C22C C21C 120.8(3) . .
C23C C22C H22C 119.6 . .
C21C C22C H22C 119.6 . .
C23D C22D C21D 120.5(3) . .
C23D C22D H22D 119.8 . .
C21D C22D H22D 119.8 . .
C22A C23A C24A 121.6(3) . .
C22A C23A H23A 119.2 . .
C24A C23A H23A 119.2 . .
C22B C23B C24B 121.1(3) . .
C22B C23B H23B 119.4 . .
C24B C23B H23B 119.4 . .
C22C C23C C24C 121.3(3) . .
C22C C23C H23C 119.3 . .
C24C C23C H23C 119.3 . .
C22D C23D C24D 121.5(3) . .
C22D C23D H23D 119.2 . .
C24D C23D H23D 119.2 . .
C25A C24A C23A 117.9(3) . .
C25A C24A C27A 120.8(4) . .
C23A C24A C27A 121.3(3) . .
C25B C24B C23B 117.9(3) . .
C25B C24B C27B 121.2(3) . .
C23B C24B C27B 120.9(3) . .
C25C C24C C23C 118.0(3) . .
C25C C24C C27C 121.1(3) . .
C23C C24C C27C 120.9(3) . .
C23D C24D C25D 117.7(3) . .
C23D C24D C27D 121.0(3) . .
C25D C24D C27D 121.3(3) . .
C26A C25A C24A 121.4(3) . .
C26A C25A H25A 119.3 . .
C24A C25A H25A 119.3 . .
C26B C25B C24B 121.2(3) . .
C26B C25B H25B 119.4 . .
C24B C25B H25B 119.4 . .
C24C C25C C26C 121.6(3) . .
C24C C25C H25C 119.2 . .
C26C C25C H25C 119.2 . .
C26D C25D C24D 121.4(3) . .
C26D C25D H25D 119.3 . .
C24D C25D H25D 119.3 . .
C25A C26A C21A 120.3(3) . .
C25A C26A H26A 119.9 . .
C21A C26A H26A 119.9 . .
C25B C26B C21B 120.5(3) . .
C25B C26B H26B 119.7 . .
C21B C26B H26B 119.7 . .
C25C C26C C21C 120.3(3) . .
C25C C26C H26C 119.9 . .
C21C C26C H26C 119.9 . .
C21D C26D C25D 120.4(3) . .
C21D C26D H26D 119.8 . .
C25D C26D H26D 119.8 . .
C24A C27A H27A 109.5 . .
C24A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C24A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C24B C27B H27D 109.5 . .
C24B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C24B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C24C C27C H27G 109.5 . .
C24C C27C H27H 109.5 . .
H27G C27C H27H 109.5 . .
C24C C27C H27I 109.5 . .
H27G C27C H27I 109.5 . .
H27H C27C H27I 109.5 . .
C24D C27D H27J 109.5 . .
C24D C27D H27K 109.5 . .
H27J C27D H27K 109.5 . .
C24D C27D H27L 109.5 . .
H27J C27D H27L 109.5 . .
H27K C27D H27L 109.5 . .
C36A C31A C32A 118.5(3) . .
C36A C31A P1A 122.6(3) . .
C32A C31A P1A 118.9(3) . .
C36B C31B C32B 117.9(3) . .
C36B C31B P2B 123.0(3) . .
C32B C31B P2B 118.9(2) . .
C32C C31C C36C 118.2(3) . .
C32C C31C P3C 118.5(2) . .
C36C C31C P3C 123.1(2) . .
C36D C31D C32D 118.5(3) . .
C36D C31D P4D 122.0(3) . .
C32D C31D P4D 119.1(3) . .
C33A C32A C31A 120.6(3) . .
C33A C32A H32A 119.7 . .
C31A C32A H32A 119.7 . .
C33B C32B C31B 120.9(3) . .
C33B C32B H32B 119.5 . .
C31B C32B H32B 119.5 . .
C33C C32C C31C 121.0(3) . .
C33C C32C H32C 119.5 . .
C31C C32C H32C 119.5 . .
C33D C32D C31D 120.6(4) . .
C33D C32D H32D 119.7 . .
C31D C32D H32D 119.7 . .
C32A C33A C34A 120.8(3) . .
C32A C33A H33A 119.6 . .
C34A C33A H33A 119.6 . .
C34B C33B C32B 121.2(3) . .
C34B C33B H33B 119.4 . .
C32B C33B H33B 119.4 . .
C32C C33C C34C 120.5(3) . .
C32C C33C H33C 119.7 . .
C34C C33C H33C 119.7 . .
C32D C33D C34D 121.3(4) . .
C32D C33D H33D 119.4 . .
C34D C33D H33D 119.4 . .
C35A C34A C33A 118.1(3) . .
C35A C34A C37A 121.1(3) . .
C33A C34A C37A 120.8(3) . .
C33B C34B C35B 117.6(3) . .
C33B C34B C37B 120.4(3) . .
C35B C34B C37B 122.0(3) . .
C33C C34C C35C 118.2(3) . .
C33C C34C C37C 121.0(3) . .
C35C C34C C37C 120.8(3) . .
C35D C34D C33D 118.1(3) . .
C35D C34D C37D 120.8(4) . .
C33D C34D C37D 121.1(4) . .
C36A C35A C34A 121.1(3) . .
C36A C35A H35A 119.4 . .
C34A C35A H35A 119.4 . .
C36B C35B C34B 121.6(3) . .
C36B C35B H35B 119.2 . .
C34B C35B H35B 119.2 . .
C36C C35C C34C 121.2(3) . .
C36C C35C H35C 119.4 . .
C34C C35C H35C 119.4 . .
C34D C35D C36D 121.4(4) . .
C34D C35D H35D 119.3 . .
C36D C35D H35D 119.3 . .
C35A C36A C31A 120.9(3) . .
C35A C36A H36A 119.6 . .
C31A C36A H36A 119.6 . .
C35B C36B C31B 120.7(3) . .
C35B C36B H36B 119.7 . .
C31B C36B H36B 119.7 . .
C35C C36C C31C 120.6(3) . .
C35C C36C H36C 119.7 . .
C31C C36C H36C 119.7 . .
C31D C36D C35D 120.1(4) . .
C31D C36D H36D 120 . .
C35D C36D H36D 120 . .
C34A C37A H37A 109.5 . .
C34A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C34A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C34B C37B H37D 109.5 . .
C34B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C34B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C34C C37C H37G 109.5 . .
C34C C37C H37H 109.5 . .
H37G C37C H37H 109.5 . .
C34C C37C H37I 109.5 . .
H37G C37C H37I 109.5 . .
H37H C37C H37I 109.5 . .
C34D C37D H37J 109.5 . .
C34D C37D H37K 109.5 . .
H37J C37D H37K 109.5 . .
C34D C37D H37L 109.5 . .
H37J C37D H37L 109.5 . .
H37K C37D H37L 109.5 . .
C5A O4A Re1A 128.3(2) . .
C5B O4B Re2B 127.5(2) . .
C5C O4C Re3C 128.5(2) . .
C5D O4D Re4D 128.1(2) . .
C7A O5A Re1A 129.0(2) . .
C7B O5B Re2B 128.8(2) . .
C7C O5C Re3C 127.4(2) . .
C7D O5D Re4D 128.8(2) . .
C31A P1A C21A 104.27(15) . .
C31A P1A C11A 106.16(15) . .
C21A P1A C11A 101.67(15) . .
C31A P1A Re1A 114.94(11) . .
C21A P1A Re1A 117.84(11) . .
C11A P1A Re1A 110.58(11) . .
C31B P2B C21B 104.48(14) . .
C31B P2B C11B 102.88(15) . .
C21B P2B C11B 101.10(15) . .
C31B P2B Re2B 111.71(11) . .
C21B P2B Re2B 117.72(12) . .
C11B P2B Re2B 117.10(11) . .
C31C P3C C21C 105.25(14) . .
C31C P3C C11C 102.45(15) . .
C21C P3C C11C 101.96(15) . .
C31C P3C Re3C 111.33(11) . .
C21C P3C Re3C 117.88(12) . .
C11C P3C Re3C 116.26(10) . .
C11D P4D C31D 106.79(15) . .
C11D P4D C21D 101.26(15) . .
C31D P4D C21D 104.98(16) . .
C11D P4D Re4D 111.35(11) . .
C31D P4D Re4D 112.74(11) . .
C21D P4D Re4D 118.53(11) . .
C2A Re1A C1A 88.85(15) . .
C2A Re1A C3A 89.91(14) . .
C1A Re1A C3A 86.66(15) . .
C2A Re1A O5A 178.36(13) . .
C1A Re1A O5A 92.72(12) . .
C3A Re1A O5A 89.71(12) . .
C2A Re1A O4A 93.89(12) . .
C1A Re1A O4A 176.86(11) . .
C3A Re1A O4A 94.86(13) . .
O5A Re1A O4A 84.55(9) . .
C2A Re1A P1A 89.64(10) . .
C1A Re1A P1A 87.79(10) . .
C3A Re1A P1A 174.45(12) . .
O5A Re1A P1A 90.89(6) . .
O4A Re1A P1A 90.69(7) . .
C2B Re2B C1B 89.40(14) . .
C2B Re2B C3B 88.54(15) . .
C1B Re2B C3B 89.77(15) . .
C2B Re2B O5B 179.47(13) . .
C1B Re2B O5B 90.97(12) . .
C3B Re2B O5B 91.08(12) . .
C2B Re2B O4B 94.05(12) . .
C1B Re2B O4B 176.42(12) . .
C3B Re2B O4B 91.26(12) . .
O5B Re2B O4B 85.58(9) . .
C2B Re2B P2B 93.78(10) . .
C1B Re2B P2B 92.59(11) . .
C3B Re2B P2B 176.71(10) . .
O5B Re2B P2B 86.59(7) . .
O4B Re2B P2B 86.25(7) . .
C1C Re3C C2C 90.66(13) . .
C1C Re3C C3C 88.75(15) . .
C2C Re3C C3C 90.52(15) . .
C1C Re3C O5C 93.01(11) . .
C2C Re3C O5C 176.20(11) . .
C3C Re3C O5C 90.56(13) . .
C1C Re3C O4C 178.47(11) . .
C2C Re3C O4C 90.85(11) . .
C3C Re3C O4C 91.43(13) . .
O5C Re3C O4C 85.48(9) . .
C1C Re3C P3C 93.17(10) . .
C2C Re3C P3C 91.14(11) . .
C3C Re3C P3C 177.44(11) . .
O5C Re3C P3C 87.66(7) . .
O4C Re3C P3C 86.60(7) . .
C1D Re4D C2D 86.65(15) . .
C1D Re4D C3D 89.38(14) . .
C2D Re4D C3D 86.17(16) . .
C1D Re4D O5D 94.04(12) . .
C2D Re4D O5D 177.74(12) . .
C3D Re4D O5D 95.99(13) . .
C1D Re4D O4D 176.85(12) . .
C2D Re4D O4D 94.54(12) . .
C3D Re4D O4D 87.79(12) . .
O5D Re4D O4D 84.88(9) . .
C1D Re4D P4D 92.19(10) . .
C2D Re4D P4D 89.34(11) . .
C3D Re4D P4D 175.15(12) . .
O5D Re4D P4D 88.48(7) . .
O4D Re4D P4D 90.74(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1A O1A . 1.135(4)
C1A Re1A . 1.919(4)
C1B O1B . 1.151(4)
C1B Re2B . 1.913(3)
C1C O1C . 1.159(4)
C1C Re3C . 1.899(3)
C1D O1D . 1.152(4)
C1D Re4D . 1.908(3)
C2A O2A . 1.153(4)
C2A Re1A . 1.912(3)
C2B O2B . 1.160(4)
C2B Re2B . 1.902(4)
C2C O2C . 1.152(4)
C2C Re3C . 1.911(3)
C2D O2D . 1.145(4)
C2D Re4D . 1.912(4)
C3A O3A . 1.146(4)
C3A Re1A . 1.947(4)
C3B O3B . 1.134(4)
C3B Re2B . 1.952(4)
C3C O3C . 1.143(4)
C3C Re3C . 1.955(4)
C3D O3D . 1.155(4)
C3D Re4D . 1.939(4)
C4A C5A . 1.506(5)
C4A H4A1 . 0.98
C4A H4A2 . 0.98
C4A H4A3 . 0.98
C4B C5B . 1.502(5)
C4B H4B1 . 0.98
C4B H4B2 . 0.98
C4B H4B3 . 0.98
C4C C5C . 1.504(5)
C4C H4C1 . 0.98
C4C H4C2 . 0.98
C4C H4C3 . 0.98
C4D C5D . 1.504(5)
C4D H4D1 . 0.98
C4D H4D2 . 0.98
C4D H4D3 . 0.98
C5A O4A . 1.282(4)
C5A C6A . 1.389(5)
C5B O4B . 1.284(4)
C5B C6B . 1.385(5)
C5C O4C . 1.270(4)
C5C C6C . 1.398(5)
C5D O4D . 1.273(4)
C5D C6D . 1.400(5)
C6A C7A . 1.389(5)
C6A H6A . 0.95
C6B C7B . 1.400(5)
C6B H6B . 0.95
C6C C7C . 1.385(5)
C6C H6C . 0.95
C6D C7D . 1.385(5)
C6D H6D . 0.95
C7A O5A . 1.267(4)
C7A C8A . 1.513(5)
C7B O5B . 1.278(4)
C7B C8B . 1.503(5)
C7C O5C . 1.282(4)
C7C C8C . 1.511(5)
C7D O5D . 1.277(4)
C7D C8D . 1.502(5)
C8A H8A1 . 0.98
C8A H8A2 . 0.98
C8A H8A3 . 0.98
C8B H8B1 . 0.98
C8B H8B2 . 0.98
C8B H8B3 . 0.98
C8C H8C1 . 0.98
C8C H8C2 . 0.98
C8C H8C3 . 0.98
C8D H8D1 . 0.98
C8D H8D2 . 0.98
C8D H8D3 . 0.98
C11A C12A . 1.381(5)
C11A C16A . 1.396(4)
C11A P1A . 1.829(4)
C11B C16B . 1.388(4)
C11B C12B . 1.394(5)
C11B P2B . 1.834(4)
C11C C16C . 1.391(4)
C11C C12C . 1.392(5)
C11C P3C . 1.829(3)
C11D C12D . 1.391(4)
C11D C16D . 1.401(4)
C11D P4D . 1.818(3)
C12A C13A . 1.393(5)
C12A H12A . 0.95
C12B C13B . 1.386(5)
C12B H12B . 0.95
C12C C13C . 1.387(5)
C12C H12C . 0.95
C12D C13D . 1.383(5)
C12D H12D . 0.95
C13A C14A . 1.377(5)
C13A H13A . 0.95
C13B C14B . 1.392(5)
C13B H13B . 0.95
C13C C14C . 1.384(5)
C13C H13C . 0.95
C13D C14D . 1.392(5)
C13D H13D . 0.95
C14A C15A . 1.390(5)
C14A C17A . 1.508(5)
C14B C15B . 1.390(5)
C14B C17B . 1.502(5)
C14C C15C . 1.405(5)
C14C C17C . 1.503(5)
C14D C15D . 1.401(5)
C14D C17D . 1.511(5)
C15A C16A . 1.373(5)
C15A H15A . 0.95
C15B C16B . 1.388(5)
C15B H15B . 0.95
C15C C16C . 1.379(5)
C15C H15C . 0.95
C15D C16D . 1.367(5)
C15D H15D . 0.95
C16A H16A . 0.95
C16B H16B . 0.95
C16C H16C . 0.95
C16D H16D . 0.95
C17A H17A . 0.98
C17A H17B . 0.98
C17A H17C . 0.98
C17B H17D . 0.98
C17B H17E . 0.98
C17B H17F . 0.98
C17C H17G . 0.98
C17C H17H . 0.98
C17C H17I . 0.98
C17D H17J . 0.98
C17D H17K . 0.98
C17D H17L . 0.98
C21A C22A . 1.399(5)
C21A C26A . 1.398(5)
C21A P1A . 1.822(3)
C21B C22B . 1.391(5)
C21B C26B . 1.397(4)
C21B P2B . 1.833(3)
C21C C26C . 1.401(4)
C21C C22C . 1.402(4)
C21C P3C . 1.824(3)
C21D C26D . 1.389(5)
C21D C22D . 1.398(5)
C21D P4D . 1.820(3)
C22A C23A . 1.388(5)
C22A H22A . 0.95
C22B C23B . 1.385(5)
C22B H22B . 0.95
C22C C23C . 1.385(5)
C22C H22C . 0.95
C22D C23D . 1.382(5)
C22D H22D . 0.95
C23A C24A . 1.395(5)
C23A H23A . 0.95
C23B C24B . 1.395(5)
C23B H23B . 0.95
C23C C24C . 1.393(5)
C23C H23C . 0.95
C23D C24D . 1.389(5)
C23D H23D . 0.95
C24A C25A . 1.391(5)
C24A C27A . 1.506(5)
C24B C25B . 1.392(5)
C24B C27B . 1.507(5)
C24C C25C . 1.383(5)
C24C C27C . 1.505(5)
C24D C25D . 1.392(5)
C24D C27D . 1.506(5)
C25A C26A . 1.381(5)
C25A H25A . 0.95
C25B C26B . 1.391(4)
C25B H25B . 0.95
C25C C26C . 1.396(4)
C25C H25C . 0.95
C25D C26D . 1.389(5)
C25D H25D . 0.95
C26A H26A . 0.95
C26B H26B . 0.95
C26C H26C . 0.95
C26D H26D . 0.95
C27A H27A . 0.98
C27A H27B . 0.98
C27A H27C . 0.98
C27B H27D . 0.98
C27B H27E . 0.98
C27B H27F . 0.98
C27C H27G . 0.98
C27C H27H . 0.98
C27C H27I . 0.98
C27D H27J . 0.98
C27D H27K . 0.98
C27D H27L . 0.98
C31A C36A . 1.387(5)
C31A C32A . 1.398(4)
C31A P1A . 1.820(3)
C31B C36B . 1.388(4)
C31B C32B . 1.392(4)
C31B P2B . 1.817(3)
C31C C32C . 1.391(4)
C31C C36C . 1.393(4)
C31C P3C . 1.821(3)
C31D C36D . 1.391(5)
C31D C32D . 1.392(5)
C31D P4D . 1.820(3)
C32A C33A . 1.390(4)
C32A H32A . 0.95
C32B C33B . 1.388(5)
C32B H32B . 0.95
C32C C33C . 1.386(5)
C32C H32C . 0.95
C32D C33D . 1.387(5)
C32D H32D . 0.95
C33A C34A . 1.399(5)
C33A H33A . 0.95
C33B C34B . 1.387(5)
C33B H33B . 0.95
C33C C34C . 1.392(5)
C33C H33C . 0.95
C33D C34D . 1.387(6)
C33D H33D . 0.95
C34A C35A . 1.389(5)
C34A C37A . 1.504(4)
C34B C35B . 1.388(5)
C34B C37B . 1.498(4)
C34C C35C . 1.391(5)
C34C C37C . 1.508(4)
C34D C35D . 1.380(6)
C34D C37D . 1.523(5)
C35A C36A . 1.386(4)
C35A H35A . 0.95
C35B C36B . 1.386(5)
C35B H35B . 0.95
C35C C36C . 1.381(4)
C35C H35C . 0.95
C35D C36D . 1.401(5)
C35D H35D . 0.95
C36A H36A . 0.95
C36B H36B . 0.95
C36C H36C . 0.95
C36D H36D . 0.95
C37A H37A . 0.98
C37A H37B . 0.98
C37A H37C . 0.98
C37B H37D . 0.98
C37B H37E . 0.98
C37B H37F . 0.98
C37C H37G . 0.98
C37C H37H . 0.98
C37C H37I . 0.98
C37D H37J . 0.98
C37D H37K . 0.98
C37D H37L . 0.98
O4A Re1A . 2.132(2)
O4B Re2B . 2.128(2)
O4C Re3C . 2.130(2)
O4D Re4D . 2.136(2)
O5A Re1A . 2.132(2)
O5B Re2B . 2.126(2)
O5C Re3C . 2.126(2)
O5D Re4D . 2.125(2)
P1A Re1A . 2.4850(10)
P2B Re2B . 2.5016(11)
P3C Re3C . 2.4991(11)
P4D Re4D . 2.4991(10)
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
C22D H22D O5D 0.95 2.42 3.232(4) 142.9 .
C26A H26A O4A 0.95 2.36 3.201(4) 147.7 .
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
O4A C5A C6A C7A 2.0(6) . . . .
C4A C5A C6A C7A 179.8(3) . . . .
O4B C5B C6B C7B 0.7(6) . . . .
C4B C5B C6B C7B -178.3(3) . . . .
O4C C5C C6C C7C 0.7(6) . . . .
C4C C5C C6C C7C -179.8(3) . . . .
O4D C5D C6D C7D -0.3(6) . . . .
C4D C5D C6D C7D 178.7(3) . . . .
C5A C6A C7A O5A -1.6(6) . . . .
C5A C6A C7A C8A 178.3(3) . . . .
C5B C6B C7B O5B 0.6(6) . . . .
C5B C6B C7B C8B 179.2(4) . . . .
C5C C6C C7C O5C -0.7(6) . . . .
C5C C6C C7C C8C 179.1(3) . . . .
C5D C6D C7D O5D -2.6(6) . . . .
C5D C6D C7D C8D 179.9(3) . . . .
C16A C11A C12A C13A 1.0(5) . . . .
P1A C11A C12A C13A 177.3(3) . . . .
C16B C11B C12B C13B 0.1(5) . . . .
P2B C11B C12B C13B -174.2(3) . . . .
C16C C11C C12C C13C 0.1(5) . . . .
P3C C11C C12C C13C 175.6(3) . . . .
C16D C11D C12D C13D 1.4(5) . . . .
P4D C11D C12D C13D -178.9(3) . . . .
C11A C12A C13A C14A 0.1(6) . . . .
C11B C12B C13B C14B 0.3(6) . . . .
C11C C12C C13C C14C -0.5(6) . . . .
C11D C12D C13D C14D 0.2(6) . . . .
C12A C13A C14A C15A -0.5(6) . . . .
C12A C13A C14A C17A 178.9(4) . . . .
C12B C13B C14B C15B -0.8(6) . . . .
C12B C13B C14B C17B 179.0(4) . . . .
C12C C13C C14C C15C 0.5(5) . . . .
C12C C13C C14C C17C 179.5(3) . . . .
C12D C13D C14D C15D -1.7(5) . . . .
C12D C13D C14D C17D 178.1(4) . . . .
C13A C14A C15A C16A -0.1(6) . . . .
C17A C14A C15A C16A -179.5(4) . . . .
C13B C14B C15B C16B 0.8(5) . . . .
C17B C14B C15B C16B -179.0(3) . . . .
C13C C14C C15C C16C -0.2(5) . . . .
C17C C14C C15C C16C -179.2(3) . . . .
C13D C14D C15D C16D 1.6(6) . . . .
C17D C14D C15D C16D -178.2(4) . . . .
C14A C15A C16A C11A 1.2(6) . . . .
C12A C11A C16A C15A -1.6(5) . . . .
P1A C11A C16A C15A -178.1(3) . . . .
C12B C11B C16B C15B 0.0(5) . . . .
P2B C11B C16B C15B 174.2(3) . . . .
C14B C15B C16B C11B -0.5(5) . . . .
C14C C15C C16C C11C -0.2(5) . . . .
C12C C11C C16C C15C 0.2(5) . . . .
P3C C11C C16C C15C -175.3(3) . . . .
C14D C15D C16D C11D 0.0(6) . . . .
C12D C11D C16D C15D -1.5(5) . . . .
P4D C11D C16D C15D 178.8(3) . . . .
C26A C21A C22A C23A 0.9(5) . . . .
P1A C21A C22A C23A -177.2(3) . . . .
C26B C21B C22B C23B 0.1(5) . . . .
P2B C21B C22B C23B 173.8(3) . . . .
C26C C21C C22C C23C -0.9(5) . . . .
P3C C21C C22C C23C -176.3(3) . . . .
C26D C21D C22D C23D 0.1(5) . . . .
P4D C21D C22D C23D 179.2(3) . . . .
C21A C22A C23A C24A -0.5(5) . . . .
C21B C22B C23B C24B -0.4(6) . . . .
C21C C22C C23C C24C 0.9(5) . . . .
C21D C22D C23D C24D -0.3(5) . . . .
C22A C23A C24A C25A -0.3(5) . . . .
C22A C23A C24A C27A -179.6(3) . . . .
C22B C23B C24B C25B 0.6(6) . . . .
C22B C23B C24B C27B -179.7(3) . . . .
C22C C23C C24C C25C -0.2(5) . . . .
C22C C23C C24C C27C 179.0(3) . . . .
C22D C23D C24D C25D 0.1(5) . . . .
C22D C23D C24D C27D -179.7(3) . . . .
C23A C24A C25A C26A 0.6(5) . . . .
C27A C24A C25A C26A -180.0(3) . . . .
C23B C24B C25B C26B -0.4(5) . . . .
C27B C24B C25B C26B 179.8(3) . . . .
C23C C24C C25C C26C -0.5(5) . . . .
C27C C24C C25C C26C -179.8(3) . . . .
C23D C24D C25D C26D 0.4(5) . . . .
C27D C24D C25D C26D -179.8(3) . . . .
C24A C25A C26A C21A -0.3(5) . . . .
C22A C21A C26A C25A -0.5(5) . . . .
P1A C21A C26A C25A 177.6(3) . . . .
C24B C25B C26B C21B 0.1(5) . . . .
C22B C21B C26B C25B 0.1(5) . . . .
P2B C21B C26B C25B -173.9(3) . . . .
C24C C25C C26C C21C 0.5(5) . . . .
C22C C21C C26C C25C 0.2(5) . . . .
P3C C21C C26C C25C 175.6(3) . . . .
C22D C21D C26D C25D 0.4(5) . . . .
P4D C21D C26D C25D -178.7(3) . . . .
C24D C25D C26D C21D -0.6(5) . . . .
C36A C31A C32A C33A -0.9(5) . . . .
P1A C31A C32A C33A -178.3(3) . . . .
C36B C31B C32B C33B -3.4(5) . . . .
P2B C31B C32B C33B -179.3(3) . . . .
C36C C31C C32C C33C 3.8(5) . . . .
P3C C31C C32C C33C -179.3(3) . . . .
C36D C31D C32D C33D -1.0(5) . . . .
P4D C31D C32D C33D 172.1(3) . . . .
C31A C32A C33A C34A 0.9(5) . . . .
C31B C32B C33B C34B 0.9(6) . . . .
C31C C32C C33C C34C -0.7(6) . . . .
C31D C32D C33D C34D -2.0(5) . . . .
C32A C33A C34A C35A 0.2(5) . . . .
C32A C33A C34A C37A -179.7(3) . . . .
C32B C33B C34B C35B 1.8(6) . . . .
C32B C33B C34B C37B -177.4(4) . . . .
C32C C33C C34C C35C -2.9(6) . . . .
C32C C33C C34C C37C 176.6(4) . . . .
C32D C33D C34D C35D 3.4(6) . . . .
C32D C33D C34D C37D -173.9(3) . . . .
C33A C34A C35A C36A -1.1(5) . . . .
C37A C34A C35A C36A 178.8(3) . . . .
C33B C34B C35B C36B -1.9(5) . . . .
C37B C34B C35B C36B 177.3(4) . . . .
C33C C34C C35C C36C 3.4(5) . . . .
C37C C34C C35C C36C -176.1(4) . . . .
C33D C34D C35D C36D -2.0(6) . . . .
C37D C34D C35D C36D 175.4(4) . . . .
C34A C35A C36A C31A 1.1(5) . . . .
C32A C31A C36A C35A 0.0(5) . . . .
P1A C31A C36A C35A 177.3(3) . . . .
C34B C35B C36B C31B -0.7(6) . . . .
C32B C31B C36B C35B 3.3(5) . . . .
P2B C31B C36B C35B 179.0(3) . . . .
C34C C35C C36C C31C -0.3(5) . . . .
C32C C31C C36C C35C -3.3(5) . . . .
P3C C31C C36C C35C 179.9(3) . . . .
C32D C31D C36D C35D 2.3(5) . . . .
P4D C31D C36D C35D -170.5(3) . . . .
C34D C35D C36D C31D -0.8(6) . . . .
C6A C5A O4A Re1A 2.8(5) . . . .
C4A C5A O4A Re1A -175.2(2) . . . .
C6B C5B O4B Re2B -2.1(5) . . . .
C4B C5B O4B Re2B 177.0(2) . . . .
C6C C5C O4C Re3C -5.3(5) . . . .
C4C C5C O4C Re3C 175.2(2) . . . .
C6D C5D O4D Re4D 6.7(5) . . . .
C4D C5D O4D Re4D -172.4(2) . . . .
C6A C7A O5A Re1A -3.4(5) . . . .
C8A C7A O5A Re1A 176.6(2) . . . .
C6B C7B O5B Re2B -0.4(5) . . . .
C8B C7B O5B Re2B -178.9(2) . . . .
C6C C7C O5C Re3C 5.2(5) . . . .
C8C C7C O5C Re3C -174.6(2) . . . .
C6D C7D O5D Re4D -1.4(5) . . . .
C8D C7D O5D Re4D 176.3(2) . . . .
C36A C31A P1A C21A 5.3(3) . . . .
C32A C31A P1A C21A -177.4(3) . . . .
C36A C31A P1A C11A 112.2(3) . . . .
C32A C31A P1A C11A -70.5(3) . . . .
C36A C31A P1A Re1A -125.2(3) . . . .
C32A C31A P1A Re1A 52.1(3) . . . .
C22A C21A P1A C31A 67.9(3) . . . .
C26A C21A P1A C31A -110.1(3) . . . .
C22A C21A P1A C11A -42.3(3) . . . .
C26A C21A P1A C11A 139.6(3) . . . .
C22A C21A P1A Re1A -163.3(2) . . . .
C26A C21A P1A Re1A 18.6(3) . . . .
C12A C11A P1A C31A 19.7(3) . . . .
C16A C11A P1A C31A -164.0(3) . . . .
C12A C11A P1A C21A 128.4(3) . . . .
C16A C11A P1A C21A -55.2(3) . . . .
C12A C11A P1A Re1A -105.6(3) . . . .
C16A C11A P1A Re1A 70.7(3) . . . .
C36B C31B P2B C21B 32.1(3) . . . .
C32B C31B P2B C21B -152.3(3) . . . .
C36B C31B P2B C11B 137.3(3) . . . .
C32B C31B P2B C11B -47.1(3) . . . .
C36B C31B P2B Re2B -96.2(3) . . . .
C32B C31B P2B Re2B 79.4(3) . . . .
C22B C21B P2B C31B 36.9(3) . . . .
C26B C21B P2B C31B -149.5(3) . . . .
C22B C21B P2B C11B -69.7(3) . . . .
C26B C21B P2B C11B 104.0(3) . . . .
C22B C21B P2B Re2B 161.4(3) . . . .
C26B C21B P2B Re2B -24.9(3) . . . .
C16B C11B P2B C31B 143.7(3) . . . .
C12B C11B P2B C31B -42.2(3) . . . .
C16B C11B P2B C21B -108.5(3) . . . .
C12B C11B P2B C21B 65.6(3) . . . .
C16B C11B P2B Re2B 20.8(3) . . . .
C12B C11B P2B Re2B -165.1(2) . . . .
C32C C31C P3C C21C 159.6(3) . . . .
C36C C31C P3C C21C -23.6(3) . . . .
C32C C31C P3C C11C 53.3(3) . . . .
C36C C31C P3C C11C -129.9(3) . . . .
C32C C31C P3C Re3C -71.6(3) . . . .
C36C C31C P3C Re3C 105.2(3) . . . .
C26C C21C P3C C31C 140.3(3) . . . .
C22C C21C P3C C31C -44.3(3) . . . .
C26C C21C P3C C11C -113.0(3) . . . .
C22C C21C P3C C11C 62.3(3) . . . .
C26C C21C P3C Re3C 15.5(3) . . . .
C22C C21C P3C Re3C -169.1(2) . . . .
C16C C11C P3C C31C -152.3(3) . . . .
C12C C11C P3C C31C 32.3(3) . . . .
C16C C11C P3C C21C 98.9(3) . . . .
C12C C11C P3C C21C -76.5(3) . . . .
C16C C11C P3C Re3C -30.7(3) . . . .
C12C C11C P3C Re3C 153.9(2) . . . .
C12D C11D P4D C31D 1.0(3) . . . .
C16D C11D P4D C31D -179.3(3) . . . .
C12D C11D P4D C21D -108.6(3) . . . .
C16D C11D P4D C21D 71.1(3) . . . .
C12D C11D P4D Re4D 124.5(3) . . . .
C16D C11D P4D Re4D -55.8(3) . . . .
C36D C31D P4D C11D -120.3(3) . . . .
C32D C31D P4D C11D 66.9(3) . . . .
C36D C31D P4D C21D -13.3(3) . . . .
C32D C31D P4D C21D 173.9(3) . . . .
C36D C31D P4D Re4D 117.1(3) . . . .
C32D C31D P4D Re4D -55.7(3) . . . .
C26D C21D P4D C11D 43.3(3) . . . .
C22D C21D P4D C11D -135.8(3) . . . .
C26D C21D P4D C31D -67.7(3) . . . .
C22D C21D P4D C31D 113.2(3) . . . .
C26D C21D P4D Re4D 165.3(2) . . . .
C22D C21D P4D Re4D -13.8(3) . . . .
O2A C2A Re1A C1A 15E1(10) . . . .
O2A C2A Re1A C3A 7E1(3) . . . .
O2A C2A Re1A O5A -1E1(3) . . . .
O2A C2A Re1A O4A -3E1(3) . . . .
O2A C2A Re1A P1A -12E1(3) . . . .
O1A C1A Re1A C2A -137(10) . . . .
O1A C1A Re1A C3A -47(10) . . . .
O1A C1A Re1A O5A 42(10) . . . .
O1A C1A Re1A O4A 72(11) . . . .
O1A C1A Re1A P1A 133(10) . . . .
O3A C3A Re1A C2A 68(3) . . . .
O3A C3A Re1A C1A -21(3) . . . .
O3A C3A Re1A O5A -114(3) . . . .
O3A C3A Re1A O4A 161(3) . . . .
O3A C3A Re1A P1A -18(4) . . . .
C7A O5A Re1A C2A -13(4) . . . .
C7A O5A Re1A C1A -176.2(3) . . . .
C7A O5A Re1A C3A -89.5(3) . . . .
C7A O5A Re1A O4A 5.4(3) . . . .
C7A O5A Re1A P1A 96.0(3) . . . .
C5A O4A Re1A C2A 174.4(3) . . . .
C5A O4A Re1A C1A -35(2) . . . .
C5A O4A Re1A C3A 84.2(3) . . . .
C5A O4A Re1A O5A -5.0(3) . . . .
C5A O4A Re1A P1A -95.9(3) . . . .
C31A P1A Re1A C2A 171.05(16) . . . .
C21A P1A Re1A C2A 47.48(16) . . . .
C11A P1A Re1A C2A -68.79(16) . . . .
C31A P1A Re1A C1A -100.09(16) . . . .
C21A P1A Re1A C1A 136.34(16) . . . .
C11A P1A Re1A C1A 20.08(15) . . . .
C31A P1A Re1A C3A -103.6(11) . . . .
C21A P1A Re1A C3A 132.9(11) . . . .
C11A P1A Re1A C3A 16.6(11) . . . .
C31A P1A Re1A O5A -7.40(14) . . . .
C21A P1A Re1A O5A -130.97(14) . . . .
C11A P1A Re1A O5A 112.77(13) . . . .
C31A P1A Re1A O4A 77.16(14) . . . .
C21A P1A Re1A O4A -46.41(13) . . . .
C11A P1A Re1A O4A -162.68(13) . . . .
O2B C2B Re2B C1B 49(15) . . . .
O2B C2B Re2B C3B -41(15) . . . .
O2B C2B Re2B O5B -9E1(2) . . . .
O2B C2B Re2B O4B -132(15) . . . .
O2B C2B Re2B P2B 141(15) . . . .
O1B C1B Re2B C2B -137(16) . . . .
O1B C1B Re2B C3B -49(16) . . . .
O1B C1B Re2B O5B 42(16) . . . .
O1B C1B Re2B O4B 58(17) . . . .
O1B C1B Re2B P2B 129(16) . . . .
O3B C3B Re2B C2B 60(8) . . . .
O3B C3B Re2B C1B -29(8) . . . .
O3B C3B Re2B O5B -120(8) . . . .
O3B C3B Re2B O4B 155(8) . . . .
O3B C3B Re2B P2B -165(6) . . . .
C7B O5B Re2B C2B -47(12) . . . .
C7B O5B Re2B C1B 178.5(3) . . . .
C7B O5B Re2B C3B -91.7(3) . . . .
C7B O5B Re2B O4B -0.6(3) . . . .
C7B O5B Re2B P2B 85.9(3) . . . .
C5B O4B Re2B C2B -178.7(3) . . . .
C5B O4B Re2B C1B -14(2) . . . .
C5B O4B Re2B C3B 92.7(3) . . . .
C5B O4B Re2B O5B 1.7(3) . . . .
C5B O4B Re2B P2B -85.2(3) . . . .
C31B P2B Re2B C2B -173.40(15) . . . .
C21B P2B Re2B C2B 65.72(16) . . . .
C11B P2B Re2B C2B -55.15(16) . . . .
C31B P2B Re2B C1B -83.82(15) . . . .
C21B P2B Re2B C1B 155.29(16) . . . .
C11B P2B Re2B C1B 34.42(16) . . . .
C31B P2B Re2B C3B 51.9(19) . . . .
C21B P2B Re2B C3B -69.0(19) . . . .
C11B P2B Re2B C3B 170.2(19) . . . .
C31B P2B Re2B O5B 6.99(13) . . . .
C21B P2B Re2B O5B -113.89(13) . . . .
C11B P2B Re2B O5B 125.24(14) . . . .
C31B P2B Re2B O4B 92.78(13) . . . .
C21B P2B Re2B O4B -28.10(13) . . . .
C11B P2B Re2B O4B -148.97(14) . . . .
O1C C1C Re3C C2C 158(16) . . . .
O1C C1C Re3C C3C -111(16) . . . .
O1C C1C Re3C O5C -21(16) . . . .
O1C C1C Re3C O4C -15(19) . . . .
O1C C1C Re3C P3C 67(16) . . . .
O2C C2C Re3C C1C -165(9) . . . .
O2C C2C Re3C C3C 106(10) . . . .
O2C C2C Re3C O5C 0(11) . . . .
O2C C2C Re3C O4C 15(10) . . . .
O2C C2C Re3C P3C -72(10) . . . .
O3C C3C Re3C C1C -34(11) . . . .
O3C C3C Re3C C2C 57(11) . . . .
O3C C3C Re3C O5C -127(11) . . . .
O3C C3C Re3C O4C 148(11) . . . .
O3C C3C Re3C P3C -172(9) . . . .
C7C O5C Re3C C1C 173.3(3) . . . .
C7C O5C Re3C C2C 9(2) . . . .
C7C O5C Re3C C3C -97.9(3) . . . .
C7C O5C Re3C O4C -6.5(3) . . . .
C7C O5C Re3C P3C 80.3(3) . . . .
C5C O4C Re3C C1C 0(5) . . . .
C5C O4C Re3C C2C -172.4(3) . . . .
C5C O4C Re3C C3C 97.1(3) . . . .
C5C O4C Re3C O5C 6.6(3) . . . .
C5C O4C Re3C P3C -81.3(3) . . . .
C31C P3C Re3C C1C 176.08(14) . . . .
C21C P3C Re3C C1C -62.19(15) . . . .
C11C P3C Re3C C1C 59.30(15) . . . .
C31C P3C Re3C C2C 85.36(15) . . . .
C21C P3C Re3C C2C -152.92(15) . . . .
C11C P3C Re3C C2C -31.43(15) . . . .
C31C P3C Re3C C3C -45(2) . . . .
C21C P3C Re3C C3C 77(2) . . . .
C11C P3C Re3C C3C -162(2) . . . .
C31C P3C Re3C O5C -91.03(13) . . . .
C21C P3C Re3C O5C 30.69(13) . . . .
C11C P3C Re3C O5C 152.18(13) . . . .
C31C P3C Re3C O4C -5.43(13) . . . .
C21C P3C Re3C O4C 116.30(13) . . . .
C11C P3C Re3C O4C -122.21(13) . . . .
O1D C1D Re4D C2D -48(8) . . . .
O1D C1D Re4D C3D 38(8) . . . .
O1D C1D Re4D O5D 134(8) . . . .
O1D C1D Re4D O4D 64(9) . . . .
O1D C1D Re4D P4D -138(8) . . . .
O2D C2D Re4D C1D 55(9) . . . .
O2D C2D Re4D C3D -34(9) . . . .
O2D C2D Re4D O5D 163(7) . . . .
O2D C2D Re4D O4D -122(9) . . . .
O2D C2D Re4D P4D 147(9) . . . .
O3D C3D Re4D C1D -83(2) . . . .
O3D C3D Re4D C2D 3(2) . . . .
O3D C3D Re4D O5D -18E1(10) . . . .
O3D C3D Re4D O4D 98(2) . . . .
O3D C3D Re4D P4D 26(3) . . . .
C7D O5D Re4D C1D -172.2(3) . . . .
C7D O5D Re4D C2D 80(3) . . . .
C7D O5D Re4D C3D -82.4(3) . . . .
C7D O5D Re4D O4D 4.8(3) . . . .
C7D O5D Re4D P4D 95.7(3) . . . .
C5D O4D Re4D C1D 63(2) . . . .
C5D O4D Re4D C2D 174.8(3) . . . .
C5D O4D Re4D C3D 88.9(3) . . . .
C5D O4D Re4D O5D -7.3(3) . . . .
C5D O4D Re4D P4D -95.8(3) . . . .
C11D P4D Re4D C1D 69.95(16) . . . .
C31D P4D Re4D C1D -170.04(17) . . . .
C21D P4D Re4D C1D -46.87(16) . . . .
C11D P4D Re4D C2D -16.67(15) . . . .
C31D P4D Re4D C2D 103.34(16) . . . .
C21D P4D Re4D C2D -133.49(16) . . . .
C11D P4D Re4D C3D -38.9(13) . . . .
C31D P4D Re4D C3D 81.1(13) . . . .
C21D P4D Re4D C3D -155.7(13) . . . .
C11D P4D Re4D O5D 163.94(13) . . . .
C31D P4D Re4D O5D -76.05(14) . . . .
C21D P4D Re4D O5D 47.12(14) . . . .
C11D P4D Re4D O4D -111.21(14) . . . .
C31D P4D Re4D O4D 8.81(15) . . . .
C21D P4D Re4D O4D 131.97(14) . . . .
