#------------------------------------------------------------------------------
#$Date: 2020-08-08 02:13:55 +0300 (Sat, 08 Aug 2020) $
#$Revision: 255187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038657.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_4038657
loop_
_publ_author_name
'Cornelius, Lyndon A. M.'
'Li, Jianqing'
'Smith, Daniel'
'Krishnananthan, Subramaniam'
'Yip, Shiuhang'
'Wu, Dauh-Rurng'
'Pawluczyk, Joseph'
'Aulakh, Darpandeep'
'Sarjeant, Amy A.'
'Kempson, James'
'Tino, Joseph A.'
'Mathur, Arvind'
'Dhar, T. G. Murali'
'Cherney, Robert J.'
_publ_section_title
;
 Synthesis of 1-(tert-Butyl) 4-Methyl
 (1R,2S,4R)-2-Methylcyclohexane-1,4-Dicarboxylate from Hagemann's
 tert-Butyl Ester for an Improved Synthesis of BMS-986251.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01169
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H16 O4'
_chemical_formula_sum            'C10 H16 O4'
_chemical_formula_weight         200.23
_chemical_name_systematic
'(1R,2S,4R)-4-(methoxycarbonyl)-2-methylcyclohexane-1-carboxylic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90.941(3)
_cell_angle_beta                 94.795(4)
_cell_angle_gamma                102.677(3)
_cell_formula_units_Z            8
_cell_length_a                   9.5884(6)
_cell_length_b                   14.8739(9)
_cell_length_c                   15.0818(9)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.75
_cell_measurement_theta_min      3.05
_cell_volume                     2089.8(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'Κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirror'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15693
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.874
_diffrn_reflns_theta_min         2.942
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.1008 after correction.
The Ratio of minimum to maximum transmission is 0.7724.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plates
_exptl_crystal_F_000             864
_exptl_crystal_preparation       'as is'
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         12280
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1305P)²+0.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.648
_reflns_Friedel_fraction_max     0.632
_reflns_number_gt                11080
_reflns_number_total             12280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01169_si_001.cif
_cod_data_source_block           xrd1020_a
_cod_database_code               4038657
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1AA)
3. Others
 Fixed Sof: O1A(0.55) O1AA(0.45)
4.a Ternary CH refined with riding coordinates:
 C2A(H2A), C4A(H4AA), C5A(H5A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E),
 C2F(H2F), C2G(H2G), C2H(H2H), C4B(H4BA), C4C(H4CA), C4D(H4DA), C4E(H4EA),
 C4F(H4FA), C4G(H4GA), C4H(H4HA), C5B(H5B), C5C(H5C), C5D(H5D), C5E(H5E),
 C5F(H5F), C5G(H5G), C5H(H5H)
4.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C3B(H3BA,H3BB), C3C(H3CA,
 H3CB), C3D(H3DA,H3DB), C3E(H3EA,H3EB), C3F(H3FA,H3FB), C3G(H3GA,H3GB),
 C3H(H3HA,H3HB), C6B(H6BA,H6BB), C6C(H6CA,H6CB), C6D(H6DA,H6DB), C6E(H6EA,H6EB),
  C6F(H6FA,H6FB), C6G(H6GA,H6GB), C6H(H6HA,H6HB), C7B(H7BA,H7BB), C7C(H7CA,
 H7CB), C7D(H7DA,H7DB), C7E(H7EA,H7EB), C7F(H7FA,H7FB), C7G(H7GA,H7GB),
 C7H(H7HA,H7HB)
4.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C9B(H9BA,H9BB,H9BC), C9C(H9CA,H9CB,
 H9CC), C9D(H9DA,H9DB,H9DC), C9E(H9EA,H9EB,H9EC), C9F(H9FA,H9FB,H9FC), C9G(H9GA,
 H9GB,H9GC), C9H(H9HA,H9HB,H9HC), C10B(H10D,H10E,H10F), C10C(H10G,H10H,H10I),
 C10D(H10J,H10K,H10L), C10E(H10M,H10N,H10O), C10F(H10P,H10Q,H10R), C10G(H10S,
 H10T,H10U), C10H(H10V,H10W,H10X)
4.d Idealised tetrahedral OH refined as rotating group:
 O4A(H4A), O4B(H4B), O4C(H4C), O4D(H4D), O4E(H4E), O4F(H4F), O4G(H4G), O4H(H4H)
;
_olex2_date_sample_data_collection 2019-10-22
_olex2_date_sample_submission    2019-09-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.689(3) 0.9220(11) 0.2563(17) 0.052(5) Uani 0.55 1 d . . P A 1
O1AA O 0.669(4) 0.8880(15) 0.278(2) 0.052(5) Uani 0.45 1 d . . P A 2
O2A O 0.9034(5) 0.8927(3) 0.2933(3) 0.0356(10) Uani 1 1 d . . . . .
O3A O 0.6619(5) 0.5308(3) -0.0285(3) 0.0370(11) Uani 1 1 d . . . . .
O4A O 0.8899(4) 0.5234(3) 0.0059(3) 0.0301(9) Uani 1 1 d . . . . .
H4A H 0.873535 0.488162 -0.039658 0.045 Uiso 1 1 calc R U . . .
C1A C 0.7781(8) 0.8751(5) 0.2456(5) 0.0359(15) Uani 1 1 d . . . . .
C2A C 0.7670(7) 0.8068(4) 0.1682(4) 0.0270(12) Uani 1 1 d . . . . .
H2A H 0.719442 0.830946 0.115077 0.032 Uiso 1 1 calc R U . . .
C3A C 0.9111(6) 0.7902(4) 0.1433(4) 0.0284(12) Uani 1 1 d . . . . .
H3AA H 0.970180 0.848877 0.124638 0.034 Uiso 1 1 calc R U . . .
H3AB H 0.962687 0.770525 0.196566 0.034 Uiso 1 1 calc R U . . .
C4A C 0.8955(6) 0.7174(4) 0.0687(4) 0.0238(11) Uani 1 1 d . . . . .
H4AA H 0.992563 0.704582 0.063148 0.029 Uiso 1 1 calc R U . . .
C5A C 0.7957(6) 0.6265(4) 0.0935(4) 0.0252(12) Uani 1 1 d . . . . .
H5A H 0.843423 0.601890 0.146371 0.030 Uiso 1 1 calc R U . . .
C6A C 0.6506(6) 0.6410(4) 0.1179(4) 0.0275(12) Uani 1 1 d . . . . .
H6AA H 0.593309 0.582307 0.137721 0.033 Uiso 1 1 calc R U . . .
H6AB H 0.597721 0.659454 0.064523 0.033 Uiso 1 1 calc R U . . .
C7A C 0.6686(8) 0.7154(5) 0.1919(4) 0.0348(14) Uani 1 1 d . . . . .
H7AA H 0.709758 0.693123 0.247576 0.042 Uiso 1 1 calc R U . . .
H7AB H 0.573218 0.726367 0.202752 0.042 Uiso 1 1 calc R U . . .
C8A C 0.7747(6) 0.5564(4) 0.0177(4) 0.0238(11) Uani 1 1 d . . . . .
C9A C 0.8466(6) 0.7528(4) -0.0201(4) 0.0276(12) Uani 1 1 d . . . . .
H9AA H 0.755665 0.771607 -0.015144 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.833024 0.703768 -0.066256 0.041 Uiso 1 1 calc R U . . .
H9AC H 0.919449 0.805821 -0.035990 0.041 Uiso 1 1 calc R U . . .
C10A C 0.9151(8) 0.9551(5) 0.3699(5) 0.0403(16) Uani 1 1 d . . . . .
H10A H 0.908946 1.016489 0.349616 0.060 Uiso 1 1 calc R U . . .
H10B H 1.007496 0.958865 0.404517 0.060 Uiso 1 1 calc R U . . .
H10C H 0.836912 0.932120 0.407178 0.060 Uiso 1 1 calc R U . . .
O1B O 0.7786(7) 0.0659(5) 0.5112(5) 0.071(2) Uani 1 1 d . . . . .
O1C O 0.6906(5) 0.8968(4) 0.7636(3) 0.0442(13) Uani 1 1 d . . . . .
O1D O 0.7366(8) 0.0328(5) 0.0369(4) 0.068(2) Uani 1 1 d . . . . .
O1E O 0.2066(5) 0.9079(3) 1.0168(3) 0.0342(10) Uani 1 1 d . . . . .
O1F O 0.2900(6) 0.1036(4) 0.2732(4) 0.0521(15) Uani 1 1 d . . . . .
O1G O 0.1375(5) 0.8713(3) 0.5333(3) 0.0399(11) Uani 1 1 d . . . . .
O1H O 0.3023(5) 0.1114(4) 0.7486(4) 0.0501(15) Uani 1 1 d . . . . .
O2B O 0.5650(5) 0.0966(3) 0.5012(4) 0.0428(12) Uani 1 1 d . . . . .
O2C O 0.9257(4) 0.9092(3) 0.7958(3) 0.0286(9) Uani 1 1 d . . . . .
O2D O 0.5794(5) 0.1080(3) -0.0205(3) 0.0394(11) Uani 1 1 d . . . . .
O2E O 0.3563(5) 0.8461(3) 1.1040(3) 0.0358(10) Uani 1 1 d . . . . .
O2F O 0.0776(5) 0.1263(3) 0.2170(3) 0.0335(10) Uani 1 1 d . . . . .
O2G O 0.3532(5) 0.8505(3) 0.5843(3) 0.0312(10) Uani 1 1 d . . . . .
O2H O 0.0785(5) 0.1187(3) 0.7011(3) 0.0311(9) Uani 1 1 d . . . . .
O3B O 0.8183(5) 0.3830(3) 0.8814(3) 0.0324(10) Uani 1 1 d . . . . .
O3C O 0.7129(4) 0.6046(3) 0.3953(3) 0.0277(9) Uani 1 1 d . . . . .
O3D O 0.6858(5) 0.3787(3) 0.3743(3) 0.0331(10) Uani 1 1 d . . . . .
O3E O 0.4182(5) 0.5581(3) 0.7445(3) 0.0288(9) Uani 1 1 d . . . . .
O3F O 0.3186(5) 0.5071(3) 0.5328(3) 0.0343(10) Uani 1 1 d . . . . .
O3G O 0.3395(5) 0.5431(3) 0.2295(3) 0.0290(9) Uani 1 1 d . . . . .
O3H O 0.2237(5) 0.4859(3) 1.0238(3) 0.0340(10) Uani 1 1 d . . . . .
O4B O 0.6153(5) 0.4212(4) 0.8292(3) 0.0448(13) Uani 1 1 d . . . . .
H4B H 0.634772 0.458901 0.872906 0.067 Uiso 1 1 calc R U . . .
O4C O 0.6633(5) 0.5017(3) 0.4988(3) 0.0293(9) Uani 1 1 d . . . . .
H4C H 0.667965 0.465437 0.456334 0.044 Uiso 1 1 calc R U . . .
O4D O 0.6722(5) 0.4752(3) 0.2639(3) 0.0332(10) Uani 1 1 d . . . . .
H4D H 0.684127 0.514257 0.306296 0.050 Uiso 1 1 calc R U . . .
O4E O 0.3057(5) 0.6369(3) 0.6505(3) 0.0364(10) Uani 1 1 d . . . . .
H4E H 0.314475 0.595083 0.614620 0.055 Uiso 1 1 calc R U . . .
O4F O 0.4002(5) 0.4153(3) 0.6288(3) 0.0275(9) Uani 1 1 d . . . . .
H4F H 0.419171 0.463329 0.661595 0.041 Uiso 1 1 calc R U . . .
O4G O 0.1798(6) 0.6041(3) 0.1473(3) 0.0433(12) Uani 1 1 d . . . . .
H4G H 0.177002 0.558624 0.112920 0.065 Uiso 1 1 calc R U . . .
O4H O 0.3687(4) 0.4181(3) 1.1093(3) 0.0264(9) Uani 1 1 d . . . . .
H4H H 0.359415 0.458041 1.147057 0.040 Uiso 1 1 calc R U . . .
C1B C 0.6972(7) 0.1108(4) 0.5362(4) 0.0294(13) Uani 1 1 d . . . . .
C1C C 0.8024(6) 0.8766(4) 0.7471(4) 0.0256(12) Uani 1 1 d . . . . .
C1D C 0.6819(7) 0.0988(4) 0.0383(4) 0.0297(13) Uani 1 1 d . . . . .
C1E C 0.2767(6) 0.8503(4) 1.0291(4) 0.0263(12) Uani 1 1 d . . . . .
C1F C 0.1937(6) 0.1447(4) 0.2740(4) 0.0309(14) Uani 1 1 d . . . . .
C1G C 0.2334(6) 0.8312(4) 0.5291(4) 0.0238(11) Uani 1 1 d . . . . .
C1H C 0.1965(6) 0.1417(4) 0.7571(4) 0.0275(12) Uani 1 1 d . . . . .
C2B C 0.7369(6) 0.1825(4) 0.6106(4) 0.0242(12) Uani 1 1 d . . . . .
H2B H 0.843532 0.205063 0.615294 0.029 Uiso 1 1 calc R U . . .
C2C C 0.8183(6) 0.8116(4) 0.6725(4) 0.0226(11) Uani 1 1 d . . . . .
H2C H 0.921581 0.824149 0.660331 0.027 Uiso 1 1 calc R U . . .
C2D C 0.7213(6) 0.1748(4) 0.1092(4) 0.0264(12) Uani 1 1 d . . . . .
H2D H 0.823770 0.179482 0.131806 0.032 Uiso 1 1 calc R U . . .
C2E C 0.2843(6) 0.7740(4) 0.9628(4) 0.0238(11) Uani 1 1 d . . . . .
H2E H 0.234408 0.714397 0.986908 0.029 Uiso 1 1 calc R U . . .
C2F C 0.1911(7) 0.2214(5) 0.3405(5) 0.0391(16) Uani 1 1 d . . . . .
H2F H 0.092915 0.234489 0.337717 0.047 Uiso 1 1 calc R U . . .
C2G C 0.2342(6) 0.7526(4) 0.4641(4) 0.0237(12) Uani 1 1 d . . . . .
H2G H 0.214099 0.694835 0.498327 0.028 Uiso 1 1 calc R U . . .
C2H C 0.1827(6) 0.2097(4) 0.8288(4) 0.0238(12) Uani 1 1 d . . . . .
H2H H 0.078539 0.203364 0.836797 0.029 Uiso 1 1 calc R U . . .
C3B C 0.6693(8) 0.2666(4) 0.5924(4) 0.0354(14) Uani 1 1 d . . . . .
H3BA H 0.699381 0.293365 0.535478 0.043 Uiso 1 1 calc R U . . .
H3BB H 0.563423 0.245804 0.586085 0.043 Uiso 1 1 calc R U . . .
C3C C 0.7746(6) 0.7126(4) 0.7019(4) 0.0270(12) Uani 1 1 d . . . . .
H3CA H 0.676025 0.701925 0.720714 0.032 Uiso 1 1 calc R U . . .
H3CB H 0.839453 0.704157 0.754202 0.032 Uiso 1 1 calc R U . . .
C3D C 0.7080(7) 0.2697(4) 0.0748(4) 0.0294(13) Uani 1 1 d . . . . .
H3DA H 0.772834 0.286230 0.027014 0.035 Uiso 1 1 calc R U . . .
H3DB H 0.608510 0.265340 0.048439 0.035 Uiso 1 1 calc R U . . .
C3E C 0.2047(6) 0.7850(4) 0.8738(4) 0.0243(11) Uani 1 1 d . . . . .
H3EA H 0.250558 0.844096 0.848624 0.029 Uiso 1 1 calc R U . . .
H3EB H 0.104419 0.787177 0.882982 0.029 Uiso 1 1 calc R U . . .
C3F C 0.2338(10) 0.1919(5) 0.4353(5) 0.049(2) Uani 1 1 d . . . . .
H3FA H 0.164034 0.135631 0.449691 0.059 Uiso 1 1 calc R U . . .
H3FB H 0.329636 0.177085 0.436810 0.059 Uiso 1 1 calc R U . . .
C3G C 0.1135(7) 0.7419(5) 0.3895(5) 0.0380(16) Uani 1 1 d . . . . .
H3GA H 0.125115 0.799641 0.356306 0.046 Uiso 1 1 calc R U . . .
H3GB H 0.020261 0.731908 0.415660 0.046 Uiso 1 1 calc R U . . .
C3H C 0.2593(6) 0.1912(4) 0.9172(4) 0.0246(12) Uani 1 1 d . . . . .
H3HA H 0.362450 0.196380 0.909988 0.029 Uiso 1 1 calc R U . . .
H3HB H 0.218604 0.127594 0.934633 0.029 Uiso 1 1 calc R U . . .
C4B C 0.7133(7) 0.3411(4) 0.6669(4) 0.0315(13) Uani 1 1 d . . . . .
H4BA H 0.653329 0.387595 0.655520 0.038 Uiso 1 1 calc R U . . .
C4C C 0.7792(6) 0.6400(4) 0.6289(4) 0.0244(11) Uani 1 1 d . . . . .
H4CA H 0.733124 0.577950 0.649791 0.029 Uiso 1 1 calc R U . . .
C4D C 0.7443(6) 0.3462(4) 0.1470(4) 0.0275(12) Uani 1 1 d . . . . .
H4DA H 0.717474 0.401993 0.120712 0.033 Uiso 1 1 calc R U . . .
C4E C 0.2045(6) 0.7055(4) 0.8075(4) 0.0224(11) Uani 1 1 d . . . . .
H4EA H 0.162635 0.721455 0.748468 0.027 Uiso 1 1 calc R U . . .
C4F C 0.2373(9) 0.2688(5) 0.5060(5) 0.048(2) Uani 1 1 d . . . . .
H4FA H 0.276953 0.248863 0.563933 0.057 Uiso 1 1 calc R U . . .
C4G C 0.1122(7) 0.6605(5) 0.3241(5) 0.0402(17) Uani 1 1 d . . . . .
H4GA H 0.041222 0.663259 0.272253 0.048 Uiso 1 1 calc R U . . .
C4H C 0.2435(6) 0.2595(4) 0.9907(4) 0.0249(12) Uani 1 1 d . . . . .
H4HA H 0.303112 0.248019 1.045225 0.030 Uiso 1 1 calc R U . . .
C5B C 0.6750(6) 0.2967(4) 0.7556(4) 0.0285(13) Uani 1 1 d . . . . .
H5B H 0.568678 0.272412 0.751071 0.034 Uiso 1 1 calc R U . . .
C5C C 0.6912(6) 0.6588(4) 0.5437(4) 0.0218(11) Uani 1 1 d . . . . .
H5C H 0.589792 0.651832 0.558658 0.026 Uiso 1 1 calc R U . . .
C5D C 0.6488(6) 0.3175(4) 0.2233(4) 0.0261(12) Uani 1 1 d . . . . .
H5D H 0.547129 0.309063 0.197307 0.031 Uiso 1 1 calc R U . . .
C5E C 0.3616(6) 0.6987(4) 0.7968(4) 0.0229(11) Uani 1 1 d . . . . .
H5E H 0.411767 0.758517 0.773216 0.027 Uiso 1 1 calc R U . . .
C5F C 0.3428(6) 0.3580(4) 0.4808(4) 0.0242(12) Uani 1 1 d . . . . .
H5F H 0.440021 0.343471 0.483187 0.029 Uiso 1 1 calc R U . . .
C5G C 0.2637(7) 0.6746(4) 0.2890(4) 0.0294(13) Uani 1 1 d . . . . .
H5G H 0.283852 0.735449 0.259830 0.035 Uiso 1 1 calc R U . . .
C5H C 0.3066(6) 0.3588(4) 0.9618(4) 0.0223(11) Uani 1 1 d . . . . .
H5H H 0.410851 0.364002 0.954709 0.027 Uiso 1 1 calc R U . . .
C6B C 0.7457(8) 0.2155(4) 0.7742(4) 0.0364(14) Uani 1 1 d . . . . .
H6BA H 0.718734 0.188918 0.831693 0.044 Uiso 1 1 calc R U . . .
H6BB H 0.851364 0.236961 0.778074 0.044 Uiso 1 1 calc R U . . .
C6C C 0.7413(6) 0.7575(4) 0.5141(4) 0.0240(11) Uani 1 1 d . . . . .
H6CA H 0.842192 0.767504 0.499568 0.029 Uiso 1 1 calc R U . . .
H6CB H 0.681754 0.767204 0.459775 0.029 Uiso 1 1 calc R U . . .
C6D C 0.6645(7) 0.2243(4) 0.2604(4) 0.0321(13) Uani 1 1 d . . . . .
H6DA H 0.764098 0.229439 0.286873 0.039 Uiso 1 1 calc R U . . .
H6DB H 0.599210 0.207573 0.307943 0.039 Uiso 1 1 calc R U . . .
C6E C 0.4409(6) 0.6869(4) 0.8862(4) 0.0306(13) Uani 1 1 d . . . . .
H6EA H 0.541397 0.684829 0.877568 0.037 Uiso 1 1 calc R U . . .
H6EB H 0.394599 0.627853 0.911369 0.037 Uiso 1 1 calc R U . . .
C6F C 0.3102(8) 0.3867(5) 0.3873(4) 0.0350(14) Uani 1 1 d . . . . .
H6FA H 0.386465 0.439701 0.373141 0.042 Uiso 1 1 calc R U . . .
H6FB H 0.218093 0.406830 0.383250 0.042 Uiso 1 1 calc R U . . .
C6G C 0.3803(6) 0.6778(4) 0.3658(4) 0.0273(12) Uani 1 1 d . . . . .
H6GA H 0.361020 0.619482 0.397930 0.033 Uiso 1 1 calc R U . . .
H6GB H 0.475265 0.685356 0.342203 0.033 Uiso 1 1 calc R U . . .
C6H C 0.2354(7) 0.3796(4) 0.8732(4) 0.0276(12) Uani 1 1 d . . . . .
H6HA H 0.283128 0.441784 0.855295 0.033 Uiso 1 1 calc R U . . .
H6HB H 0.133456 0.379641 0.879712 0.033 Uiso 1 1 calc R U . . .
C7B C 0.6964(8) 0.1421(4) 0.6991(4) 0.0363(15) Uani 1 1 d . . . . .
H7BA H 0.741986 0.089405 0.710912 0.044 Uiso 1 1 calc R U . . .
H7BB H 0.591026 0.119228 0.696731 0.044 Uiso 1 1 calc R U . . .
C7C C 0.7293(6) 0.8262(4) 0.5873(4) 0.0277(12) Uani 1 1 d . . . . .
H7CA H 0.627532 0.818526 0.599374 0.033 Uiso 1 1 calc R U . . .
H7CB H 0.763552 0.889712 0.567505 0.033 Uiso 1 1 calc R U . . .
C7D C 0.6291(7) 0.1492(4) 0.1872(4) 0.0315(13) Uani 1 1 d . . . . .
H7DA H 0.526419 0.139358 0.165496 0.038 Uiso 1 1 calc R U . . .
H7DB H 0.645721 0.090748 0.211809 0.038 Uiso 1 1 calc R U . . .
C7E C 0.4389(6) 0.7668(4) 0.9510(4) 0.0307(13) Uani 1 1 d . . . . .
H7EA H 0.492135 0.825222 0.927982 0.037 Uiso 1 1 calc R U . . .
H7EB H 0.487569 0.757038 1.009389 0.037 Uiso 1 1 calc R U . . .
C7F C 0.3006(8) 0.3081(4) 0.3200(4) 0.0315(13) Uani 1 1 d . . . . .
H7FA H 0.396155 0.293174 0.319258 0.038 Uiso 1 1 calc R U . . .
H7FB H 0.273728 0.328291 0.259934 0.038 Uiso 1 1 calc R U . . .
C7G C 0.3802(7) 0.7587(5) 0.4292(4) 0.0324(14) Uani 1 1 d . . . . .
H7GA H 0.452997 0.759860 0.480039 0.039 Uiso 1 1 calc R U . . .
H7GB H 0.407315 0.817068 0.397758 0.039 Uiso 1 1 calc R U . . .
C7H C 0.2440(6) 0.3081(4) 0.8008(4) 0.0265(12) Uani 1 1 d . . . . .
H7HA H 0.345447 0.313998 0.788625 0.032 Uiso 1 1 calc R U . . .
H7HB H 0.189823 0.320318 0.745179 0.032 Uiso 1 1 calc R U . . .
C8B C 0.7122(6) 0.3703(4) 0.8299(4) 0.0282(13) Uani 1 1 d . . . . .
C8C C 0.6907(5) 0.5866(4) 0.4720(4) 0.0226(12) Uani 1 1 d . . . . .
C8D C 0.6721(6) 0.3928(4) 0.2958(4) 0.0250(12) Uani 1 1 d . . . . .
C8E C 0.3663(5) 0.6242(4) 0.7297(4) 0.0220(11) Uani 1 1 d . . . . .
C8F C 0.3520(6) 0.4341(4) 0.5497(4) 0.0248(12) Uani 1 1 d . . . . .
C8G C 0.2676(7) 0.6002(4) 0.2194(4) 0.0293(13) Uani 1 1 d . . . . .
C8H C 0.2948(6) 0.4279(4) 1.0337(4) 0.0245(12) Uani 1 1 d . . . . .
C9B C 0.8693(9) 0.3917(5) 0.6689(5) 0.0420(17) Uani 1 1 d . . . . .
H9BA H 0.887626 0.444228 0.711653 0.063 Uiso 1 1 calc R U . . .
H9BB H 0.889727 0.413985 0.609537 0.063 Uiso 1 1 calc R U . . .
H9BC H 0.931335 0.349670 0.686873 0.063 Uiso 1 1 calc R U . . .
C9C C 0.9342(6) 0.6386(4) 0.6105(4) 0.0260(12) Uani 1 1 d . . . . .
H9CA H 0.932947 0.592429 0.563163 0.039 Uiso 1 1 calc R U . . .
H9CB H 0.985966 0.622947 0.664829 0.039 Uiso 1 1 calc R U . . .
H9CC H 0.982443 0.699521 0.591867 0.039 Uiso 1 1 calc R U . . .
C9D C 0.9047(7) 0.3724(5) 0.1771(5) 0.0368(15) Uani 1 1 d . . . . .
H9DA H 0.922270 0.420377 0.224555 0.055 Uiso 1 1 calc R U . . .
H9DB H 0.958243 0.395692 0.126560 0.055 Uiso 1 1 calc R U . . .
H9DC H 0.936272 0.317976 0.199404 0.055 Uiso 1 1 calc R U . . .
C9E C 0.1121(6) 0.6147(4) 0.8332(4) 0.0266(12) Uani 1 1 d . . . . .
H9EA H 0.154683 0.594724 0.888698 0.040 Uiso 1 1 calc R U . . .
H9EB H 0.106753 0.567910 0.785746 0.040 Uiso 1 1 calc R U . . .
H9EC H 0.015387 0.622900 0.841592 0.040 Uiso 1 1 calc R U . . .
C9F C 0.0907(10) 0.2836(8) 0.5185(7) 0.082(4) Uani 1 1 d . . . . .
H9FA H 0.092766 0.316499 0.575639 0.124 Uiso 1 1 calc R U . . .
H9FB H 0.022689 0.223817 0.518121 0.124 Uiso 1 1 calc R U . . .
H9FC H 0.060518 0.320190 0.470082 0.124 Uiso 1 1 calc R U . . .
C9G C 0.0656(7) 0.5679(5) 0.3669(5) 0.0414(17) Uani 1 1 d . . . . .
H9GA H 0.062426 0.517991 0.323024 0.062 Uiso 1 1 calc R U . . .
H9GB H -0.029860 0.562954 0.387597 0.062 Uiso 1 1 calc R U . . .
H9GC H 0.134365 0.563279 0.417526 0.062 Uiso 1 1 calc R U . . .
C9H C 0.0898(7) 0.2477(4) 1.0147(4) 0.0329(14) Uani 1 1 d . . . . .
H9HA H 0.032835 0.270504 0.966722 0.049 Uiso 1 1 calc R U . . .
H9HB H 0.088712 0.282646 1.070142 0.049 Uiso 1 1 calc R U . . .
H9HC H 0.048852 0.182206 1.022568 0.049 Uiso 1 1 calc R U . . .
C10B C 0.5227(9) 0.0267(5) 0.4299(5) 0.0475(18) Uani 1 1 d . . . . .
H10D H 0.595008 0.036217 0.386752 0.071 Uiso 1 1 calc R U . . .
H10E H 0.429723 0.031212 0.400227 0.071 Uiso 1 1 calc R U . . .
H10F H 0.514790 -0.034541 0.454692 0.071 Uiso 1 1 calc R U . . .
C10C C 0.9206(7) 0.9723(4) 0.8684(4) 0.0327(14) Uani 1 1 d . . . . .
H10G H 0.901676 1.029772 0.844604 0.049 Uiso 1 1 calc R U . . .
H10H H 1.012770 0.985386 0.904786 0.049 Uiso 1 1 calc R U . . .
H10I H 0.843885 0.944508 0.905071 0.049 Uiso 1 1 calc R U . . .
C10D C 0.5279(7) 0.0348(5) -0.0880(5) 0.0387(15) Uani 1 1 d . . . . .
H10J H 0.464378 0.055216 -0.133916 0.058 Uiso 1 1 calc R U . . .
H10K H 0.474953 -0.020074 -0.060533 0.058 Uiso 1 1 calc R U . . .
H10L H 0.609786 0.019859 -0.115194 0.058 Uiso 1 1 calc R U . . .
C10E C 0.3571(7) 0.9169(5) 1.1718(5) 0.0384(15) Uani 1 1 d . . . . .
H10M H 0.374481 0.977513 1.145002 0.058 Uiso 1 1 calc R U . . .
H10N H 0.433343 0.915932 1.219089 0.058 Uiso 1 1 calc R U . . .
H10O H 0.264172 0.905114 1.197046 0.058 Uiso 1 1 calc R U . . .
C10F C 0.0733(9) 0.0519(5) 0.1523(5) 0.0423(17) Uani 1 1 d . . . . .
H10P H 0.153578 0.069017 0.115312 0.063 Uiso 1 1 calc R U . . .
H10Q H -0.017487 0.040848 0.114539 0.063 Uiso 1 1 calc R U . . .
H10R H 0.080781 -0.004298 0.183631 0.063 Uiso 1 1 calc R U . . .
C10G C 0.3643(7) 0.9233(4) 0.6512(4) 0.0321(13) Uani 1 1 d . . . . .
H10S H 0.372042 0.982483 0.622302 0.048 Uiso 1 1 calc R U . . .
H10T H 0.449732 0.925759 0.692503 0.048 Uiso 1 1 calc R U . . .
H10U H 0.278649 0.910895 0.684200 0.048 Uiso 1 1 calc R U . . .
C10H C 0.0824(8) 0.0521(5) 0.6302(5) 0.0409(16) Uani 1 1 d . . . . .
H10V H -0.003521 0.045647 0.588451 0.061 Uiso 1 1 calc R U . . .
H10W H 0.085158 -0.007725 0.655723 0.061 Uiso 1 1 calc R U . . .
H10X H 0.168156 0.073419 0.598542 0.061 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0420
-1.00 1.00 0.00 0.0260
-1.00 0.00 0.00 0.0310
1.00 1.00 -1.00 0.0160
1.00 -2.00 -2.00 0.0330
1.00 -1.00 1.00 0.0470
1.00 2.00 2.00 0.0260
2.00 -2.00 -1.00 0.0460
1.00 1.00 -2.00 0.0340
0.00 -3.00 1.00 0.0340
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
C1A O2A C10A 115.4(5) . . ?
C8A O4A H4A 109.5 . . ?
O1A C1A O2A 120.8(13) . . ?
O1A C1A C2A 124.0(13) . . ?
O1AA C1A O2A 120.7(17) . . ?
O1AA C1A C2A 121.0(16) . . ?
O2A C1A C2A 114.2(5) . . ?
C1A C2A H2A 108.0 . . ?
C1A C2A C3A 114.6(5) . . ?
C1A C2A C7A 107.8(5) . . ?
C3A C2A H2A 108.0 . . ?
C3A C2A C7A 110.3(5) . . ?
C7A C2A H2A 108.0 . . ?
C2A C3A H3AA 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.8 . . ?
C4A C3A C2A 113.2(5) . . ?
C4A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
C3A C4A H4AA 107.4 . . ?
C3A C4A C5A 110.1(5) . . ?
C5A C4A H4AA 107.4 . . ?
C9A C4A C3A 111.2(5) . . ?
C9A C4A H4AA 107.4 . . ?
C9A C4A C5A 113.0(5) . . ?
C4A C5A H5A 108.2 . . ?
C6A C5A C4A 112.1(5) . . ?
C6A C5A H5A 108.2 . . ?
C8A C5A C4A 109.9(5) . . ?
C8A C5A H5A 108.2 . . ?
C8A C5A C6A 110.1(5) . . ?
C5A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
C5A C6A C7A 111.4(5) . . ?
H6AA C6A H6AB 108.0 . . ?
C7A C6A H6AA 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
C2A C7A H7AA 109.2 . . ?
C2A C7A H7AB 109.2 . . ?
C6A C7A C2A 112.0(5) . . ?
C6A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
O3A C8A O4A 122.4(5) . . ?
O3A C8A C5A 123.6(5) . . ?
O4A C8A C5A 114.0(5) . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1B O2B C10B 116.7(5) . . ?
C1C O2C C10C 116.0(5) . . ?
C1D O2D C10D 118.0(5) . . ?
C1E O2E C10E 115.8(5) . . ?
C1F O2F C10F 114.6(5) . . ?
C1G O2G C10G 116.7(4) . . ?
C1H O2H C10H 115.7(5) . . ?
C8B O4B H4B 109.5 . . ?
C8C O4C H4C 109.5 . . ?
C8D O4D H4D 109.5 . . ?
C8E O4E H4E 109.5 . . ?
C8F O4F H4F 109.5 . . ?
C8G O4G H4G 109.5 . . ?
C8H O4H H4H 109.5 . . ?
O1B C1B O2B 120.9(6) . . ?
O1B C1B C2B 123.7(6) . . ?
O2B C1B C2B 115.4(5) . . ?
O1C C1C O2C 122.4(5) . . ?
O1C C1C C2C 125.4(5) . . ?
O2C C1C C2C 112.2(5) . . ?
O1D C1D O2D 122.0(6) . . ?
O1D C1D C2D 123.7(6) . . ?
O2D C1D C2D 114.2(5) . . ?
O1E C1E O2E 123.0(5) . . ?
O1E C1E C2E 125.4(5) . . ?
O2E C1E C2E 111.6(5) . . ?
O1F C1F O2F 123.5(6) . . ?
O1F C1F C2F 124.3(6) . . ?
O2F C1F C2F 112.2(5) . . ?
O1G C1G O2G 122.9(5) . . ?
O1G C1G C2G 125.7(5) . . ?
O2G C1G C2G 111.3(4) . . ?
O1H C1H O2H 122.6(5) . . ?
O1H C1H C2H 125.2(5) . . ?
O2H C1H C2H 112.2(4) . . ?
C1B C2B H2B 107.6 . . ?
C1B C2B C3B 112.2(5) . . ?
C1B C2B C7B 111.4(5) . . ?
C3B C2B H2B 107.6 . . ?
C7B C2B H2B 107.6 . . ?
C7B C2B C3B 110.2(5) . . ?
C1C C2C H2C 108.4 . . ?
C1C C2C C3C 109.2(5) . . ?
C1C C2C C7C 111.3(4) . . ?
C3C C2C H2C 108.4 . . ?
C3C C2C C7C 110.9(5) . . ?
C7C C2C H2C 108.4 . . ?
C1D C2D H2D 107.7 . . ?
C1D C2D C3D 113.4(5) . . ?
C1D C2D C7D 109.5(5) . . ?
C3D C2D H2D 107.7 . . ?
C7D C2D H2D 107.7 . . ?
C7D C2D C3D 110.5(5) . . ?
C1E C2E H2E 107.3 . . ?
C1E C2E C7E 112.6(5) . . ?
C3E C2E C1E 111.1(4) . . ?
C3E C2E H2E 107.3 . . ?
C3E C2E C7E 110.9(5) . . ?
C7E C2E H2E 107.3 . . ?
C1F C2F H2F 110.0 . . ?
C1F C2F C3F 109.1(6) . . ?
C1F C2F C7F 109.6(5) . . ?
C3F C2F H2F 110.0 . . ?
C7F C2F H2F 110.0 . . ?
C7F C2F C3F 108.2(5) . . ?
C1G C2G H2G 106.4 . . ?
C1G C2G C3G 112.0(5) . . ?
C1G C2G C7G 112.6(5) . . ?
C3G C2G H2G 106.4 . . ?
C7G C2G H2G 106.4 . . ?
C7G C2G C3G 112.5(5) . . ?
C1H C2H H2H 108.6 . . ?
C1H C2H C3H 111.1(5) . . ?
C1H C2H C7H 109.8(5) . . ?
C3H C2H H2H 108.6 . . ?
C3H C2H C7H 110.2(5) . . ?
C7H C2H H2H 108.6 . . ?
C2B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C4B C3B C2B 112.3(5) . . ?
C4B C3B H3BA 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
C2C C3C H3CA 108.8 . . ?
C2C C3C H3CB 108.8 . . ?
C2C C3C C4C 113.6(5) . . ?
H3CA C3C H3CB 107.7 . . ?
C4C C3C H3CA 108.8 . . ?
C4C C3C H3CB 108.8 . . ?
C2D C3D H3DA 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
H3DA C3D H3DB 107.7 . . ?
C4D C3D C2D 113.4(5) . . ?
C4D C3D H3DA 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
C2E C3E H3EA 109.3 . . ?
C2E C3E H3EB 109.3 . . ?
C2E C3E C4E 111.8(4) . . ?
H3EA C3E H3EB 107.9 . . ?
C4E C3E H3EA 109.3 . . ?
C4E C3E H3EB 109.3 . . ?
C2F C3F H3FA 109.3 . . ?
C2F C3F H3FB 109.3 . . ?
H3FA C3F H3FB 108.0 . . ?
C4F C3F C2F 111.5(6) . . ?
C4F C3F H3FA 109.3 . . ?
C4F C3F H3FB 109.3 . . ?
C2G C3G H3GA 109.2 . . ?
C2G C3G H3GB 109.2 . . ?
C2G C3G C4G 112.1(5) . . ?
H3GA C3G H3GB 107.9 . . ?
C4G C3G H3GA 109.2 . . ?
C4G C3G H3GB 109.2 . . ?
C2H C3H H3HA 109.4 . . ?
C2H C3H H3HB 109.4 . . ?
C2H C3H C4H 111.2(4) . . ?
H3HA C3H H3HB 108.0 . . ?
C4H C3H H3HA 109.4 . . ?
C4H C3H H3HB 109.4 . . ?
C3B C4B H4BA 107.4 . . ?
C3B C4B C5B 108.4(5) . . ?
C5B C4B H4BA 107.4 . . ?
C9B C4B C3B 113.1(6) . . ?
C9B C4B H4BA 107.4 . . ?
C9B C4B C5B 113.0(5) . . ?
C3C C4C H4CA 108.2 . . ?
C3C C4C C5C 109.2(5) . . ?
C5C C4C H4CA 108.2 . . ?
C9C C4C C3C 111.7(5) . . ?
C9C C4C H4CA 108.2 . . ?
C9C C4C C5C 111.2(4) . . ?
C3D C4D H4DA 107.2 . . ?
C3D C4D C5D 108.6(5) . . ?
C3D C4D C9D 112.5(5) . . ?
C5D C4D H4DA 107.2 . . ?
C9D C4D H4DA 107.2 . . ?
C9D C4D C5D 113.8(5) . . ?
C3E C4E H4EA 107.5 . . ?
C3E C4E C5E 109.4(4) . . ?
C5E C4E H4EA 107.5 . . ?
C9E C4E C3E 112.5(5) . . ?
C9E C4E H4EA 107.5 . . ?
C9E C4E C5E 112.3(5) . . ?
C3F C4F H4FA 107.5 . . ?
C3F C4F C5F 108.9(5) . . ?
C5F C4F H4FA 107.5 . . ?
C9F C4F C3F 112.3(7) . . ?
C9F C4F H4FA 107.5 . . ?
C9F C4F C5F 112.9(8) . . ?
C3G C4G H4GA 108.0 . . ?
C3G C4G C5G 108.0(6) . . ?
C5G C4G H4GA 108.0 . . ?
C9G C4G C3G 111.7(6) . . ?
C9G C4G H4GA 108.0 . . ?
C9G C4G C5G 113.1(5) . . ?
C3H C4H H4HA 107.7 . . ?
C3H C4H C5H 108.6(4) . . ?
C5H C4H H4HA 107.7 . . ?
C9H C4H C3H 112.9(5) . . ?
C9H C4H H4HA 107.7 . . ?
C9H C4H C5H 112.2(5) . . ?
C4B C5B H5B 107.6 . . ?
C6B C5B C4B 112.1(5) . . ?
C6B C5B H5B 107.6 . . ?
C8B C5B C4B 109.2(5) . . ?
C8B C5B H5B 107.6 . . ?
C8B C5B C6B 112.5(5) . . ?
C4C C5C H5C 107.0 . . ?
C6C C5C C4C 111.8(4) . . ?
C6C C5C H5C 107.0 . . ?
C8C C5C C4C 110.1(4) . . ?
C8C C5C H5C 107.0 . . ?
C8C C5C C6C 113.5(5) . . ?
C4D C5D H5D 106.7 . . ?
C6D C5D C4D 112.1(5) . . ?
C6D C5D H5D 106.7 . . ?
C8D C5D C4D 111.9(5) . . ?
C8D C5D H5D 106.7 . . ?
C8D C5D C6D 112.3(5) . . ?
C4E C5E H5E 107.3 . . ?
C6E C5E C4E 111.4(5) . . ?
C6E C5E H5E 107.3 . . ?
C8E C5E C4E 111.0(4) . . ?
C8E C5E H5E 107.3 . . ?
C8E C5E C6E 112.3(4) . . ?
C4F C5F H5F 106.6 . . ?
C6F C5F C4F 113.2(6) . . ?
C6F C5F H5F 106.6 . . ?
C8F C5F C4F 110.5(4) . . ?
C8F C5F H5F 106.6 . . ?
C8F C5F C6F 112.8(5) . . ?
C4G C5G H5G 107.8 . . ?
C6G C5G C4G 111.1(5) . . ?
C6G C5G H5G 107.8 . . ?
C8G C5G C4G 111.0(5) . . ?
C8G C5G H5G 107.8 . . ?
C8G C5G C6G 111.1(5) . . ?
C4H C5H H5H 107.9 . . ?
C6H C5H C4H 112.1(5) . . ?
C6H C5H H5H 107.9 . . ?
C8H C5H C4H 109.9(4) . . ?
C8H C5H H5H 107.9 . . ?
C8H C5H C6H 111.1(5) . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
C5B C6B C7B 109.4(6) . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
C5C C6C H6CA 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
H6CA C6C H6CB 108.1 . . ?
C7C C6C C5C 110.5(5) . . ?
C7C C6C H6CA 109.6 . . ?
C7C C6C H6CB 109.6 . . ?
C5D C6D H6DA 109.5 . . ?
C5D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 108.1 . . ?
C7D C6D C5D 110.8(5) . . ?
C7D C6D H6DA 109.5 . . ?
C7D C6D H6DB 109.5 . . ?
C5E C6E H6EA 109.6 . . ?
C5E C6E H6EB 109.6 . . ?
C5E C6E C7E 110.3(5) . . ?
H6EA C6E H6EB 108.1 . . ?
C7E C6E H6EA 109.6 . . ?
C7E C6E H6EB 109.6 . . ?
C5F C6F H6FA 109.4 . . ?
C5F C6F H6FB 109.4 . . ?
C5F C6F C7F 111.3(5) . . ?
H6FA C6F H6FB 108.0 . . ?
C7F C6F H6FA 109.4 . . ?
C7F C6F H6FB 109.4 . . ?
C5G C6G H6GA 109.9 . . ?
C5G C6G H6GB 109.9 . . ?
H6GA C6G H6GB 108.3 . . ?
C7G C6G C5G 108.9(5) . . ?
C7G C6G H6GA 109.9 . . ?
C7G C6G H6GB 109.9 . . ?
C5H C6H H6HA 109.4 . . ?
C5H C6H H6HB 109.4 . . ?
C5H C6H C7H 111.1(5) . . ?
H6HA C6H H6HB 108.0 . . ?
C7H C6H H6HA 109.4 . . ?
C7H C6H H6HB 109.4 . . ?
C2B C7B C6B 110.1(5) . . ?
C2B C7B H7BA 109.6 . . ?
C2B C7B H7BB 109.6 . . ?
C6B C7B H7BA 109.6 . . ?
C6B C7B H7BB 109.6 . . ?
H7BA C7B H7BB 108.2 . . ?
C2C C7C H7CA 109.5 . . ?
C2C C7C H7CB 109.5 . . ?
C6C C7C C2C 110.7(5) . . ?
C6C C7C H7CA 109.5 . . ?
C6C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 108.1 . . ?
C2D C7D H7DA 109.3 . . ?
C2D C7D H7DB 109.3 . . ?
C6D C7D C2D 111.4(5) . . ?
C6D C7D H7DA 109.3 . . ?
C6D C7D H7DB 109.3 . . ?
H7DA C7D H7DB 108.0 . . ?
C2E C7E H7EA 109.5 . . ?
C2E C7E H7EB 109.5 . . ?
C6E C7E C2E 110.7(5) . . ?
C6E C7E H7EA 109.5 . . ?
C6E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 108.1 . . ?
C2F C7F H7FA 109.1 . . ?
C2F C7F H7FB 109.1 . . ?
C6F C7F C2F 112.6(5) . . ?
C6F C7F H7FA 109.1 . . ?
C6F C7F H7FB 109.1 . . ?
H7FA C7F H7FB 107.8 . . ?
C2G C7G C6G 111.9(5) . . ?
C2G C7G H7GA 109.2 . . ?
C2G C7G H7GB 109.2 . . ?
C6G C7G H7GA 109.2 . . ?
C6G C7G H7GB 109.2 . . ?
H7GA C7G H7GB 107.9 . . ?
C2H C7H H7HA 109.3 . . ?
C2H C7H H7HB 109.3 . . ?
C6H C7H C2H 111.5(5) . . ?
C6H C7H H7HA 109.3 . . ?
C6H C7H H7HB 109.3 . . ?
H7HA C7H H7HB 108.0 . . ?
O3B C8B O4B 124.0(5) . . ?
O3B C8B C5B 124.9(5) . . ?
O4B C8B C5B 111.1(5) . . ?
O3C C8C O4C 121.9(5) . . ?
O3C C8C C5C 123.6(5) . . ?
O4C C8C C5C 114.4(5) . . ?
O3D C8D O4D 123.5(5) . . ?
O3D C8D C5D 123.6(5) . . ?
O4D C8D C5D 112.9(5) . . ?
O3E C8E O4E 122.0(5) . . ?
O3E C8E C5E 125.2(5) . . ?
O4E C8E C5E 112.9(5) . . ?
O3F C8F O4F 123.1(5) . . ?
O3F C8F C5F 123.3(5) . . ?
O4F C8F C5F 113.6(5) . . ?
O3G C8G O4G 124.2(5) . . ?
O3G C8G C5G 124.0(5) . . ?
O4G C8G C5G 111.8(5) . . ?
O3H C8H O4H 123.2(5) . . ?
O3H C8H C5H 124.0(5) . . ?
O4H C8H C5H 112.9(5) . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4C C9C H9CA 109.5 . . ?
C4C C9C H9CB 109.5 . . ?
C4C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C4D C9D H9DA 109.5 . . ?
C4D C9D H9DB 109.5 . . ?
C4D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C4E C9E H9EA 109.5 . . ?
C4E C9E H9EB 109.5 . . ?
C4E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C4F C9F H9FA 109.5 . . ?
C4F C9F H9FB 109.5 . . ?
C4F C9F H9FC 109.5 . . ?
H9FA C9F H9FB 109.5 . . ?
H9FA C9F H9FC 109.5 . . ?
H9FB C9F H9FC 109.5 . . ?
C4G C9G H9GA 109.5 . . ?
C4G C9G H9GB 109.5 . . ?
C4G C9G H9GC 109.5 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C4H C9H H9HA 109.5 . . ?
C4H C9H H9HB 109.5 . . ?
C4H C9H H9HC 109.5 . . ?
H9HA C9H H9HB 109.5 . . ?
H9HA C9H H9HC 109.5 . . ?
H9HB C9H H9HC 109.5 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O2C C10C H10G 109.5 . . ?
O2C C10C H10H 109.5 . . ?
O2C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
O2D C10D H10J 109.5 . . ?
O2D C10D H10K 109.5 . . ?
O2D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
O2E C10E H10M 109.5 . . ?
O2E C10E H10N 109.5 . . ?
O2E C10E H10O 109.5 . . ?
H10M C10E H10N 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
O2F C10F H10P 109.5 . . ?
O2F C10F H10Q 109.5 . . ?
O2F C10F H10R 109.5 . . ?
H10P C10F H10Q 109.5 . . ?
H10P C10F H10R 109.5 . . ?
H10Q C10F H10R 109.5 . . ?
O2G C10G H10S 109.5 . . ?
O2G C10G H10T 109.5 . . ?
O2G C10G H10U 109.5 . . ?
H10S C10G H10T 109.5 . . ?
H10S C10G H10U 109.5 . . ?
H10T C10G H10U 109.5 . . ?
O2H C10H H10V 109.5 . . ?
O2H C10H H10W 109.5 . . ?
O2H C10H H10X 109.5 . . ?
H10V C10H H10W 109.5 . . ?
H10V C10H H10X 109.5 . . ?
H10W C10H H10X 109.5 . . ?
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
O1A C1A 1.23(2) . ?
O1AA C1A 1.25(3) . ?
O2A C1A 1.319(9) . ?
O2A C10A 1.451(7) . ?
O3A C8A 1.218(8) . ?
O4A H4A 0.8400 . ?
O4A C8A 1.327(7) . ?
C1A C2A 1.515(8) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.532(8) . ?
C2A C7A 1.542(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.523(8) . ?
C4A H4AA 1.0000 . ?
C4A C5A 1.547(8) . ?
C4A C9A 1.521(8) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.527(8) . ?
C5A C8A 1.504(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.531(8) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
O1B C1B 1.211(8) . ?
O1C C1C 1.219(8) . ?
O1D C1D 1.212(8) . ?
O1E C1E 1.208(8) . ?
O1F C1F 1.215(8) . ?
O1G C1G 1.207(7) . ?
O1H C1H 1.212(7) . ?
O2B C1B 1.303(8) . ?
O2B C10B 1.451(8) . ?
O2C C1C 1.328(7) . ?
O2C C10C 1.440(7) . ?
O2D C1D 1.300(8) . ?
O2D C10D 1.452(8) . ?
O2E C1E 1.320(8) . ?
O2E C10E 1.454(7) . ?
O2F C1F 1.324(8) . ?
O2F C10F 1.455(7) . ?
O2G C1G 1.335(7) . ?
O2G C10G 1.449(7) . ?
O2H C1H 1.331(8) . ?
O2H C10H 1.454(7) . ?
O3B C8B 1.205(8) . ?
O3C C8C 1.217(7) . ?
O3D C8D 1.208(7) . ?
O3E C8E 1.212(7) . ?
O3F C8F 1.221(7) . ?
O3G C8G 1.209(8) . ?
O3H C8H 1.215(7) . ?
O4B H4B 0.8400 . ?
O4B C8B 1.322(8) . ?
O4C H4C 0.8400 . ?
O4C C8C 1.311(7) . ?
O4D H4D 0.8400 . ?
O4D C8D 1.323(7) . ?
O4E H4E 0.8400 . ?
O4E C8E 1.318(7) . ?
O4F H4F 0.8400 . ?
O4F C8F 1.300(7) . ?
O4G H4G 0.8400 . ?
O4G C8G 1.328(8) . ?
O4H H4H 0.8400 . ?
O4H C8H 1.320(7) . ?
C1B C2B 1.500(8) . ?
C1C C2C 1.510(8) . ?
C1D C2D 1.505(8) . ?
C1E C2E 1.518(8) . ?
C1F C2F 1.512(8) . ?
C1G C2G 1.515(7) . ?
C1H C2H 1.503(8) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.549(8) . ?
C2B C7B 1.518(9) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.525(8) . ?
C2C C7C 1.527(8) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.539(8) . ?
C2D C7D 1.534(8) . ?
C2E H2E 1.0000 . ?
C2E C3E 1.516(8) . ?
C2E C7E 1.535(8) . ?
C2F H2F 1.0000 . ?
C2F C3F 1.551(11) . ?
C2F C7F 1.528(10) . ?
C2G H2G 1.0000 . ?
C2G C3G 1.525(8) . ?
C2G C7G 1.521(8) . ?
C2H H2H 1.0000 . ?
C2H C3H 1.527(8) . ?
C2H C7H 1.533(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.531(9) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.540(8) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.524(8) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.535(8) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F C4F 1.543(9) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C3G C4G 1.547(9) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3H C4H 1.531(7) . ?
C4B H4BA 1.0000 . ?
C4B C5B 1.539(9) . ?
C4B C9B 1.517(10) . ?
C4C H4CA 1.0000 . ?
C4C C5C 1.541(8) . ?
C4C C9C 1.539(8) . ?
C4D H4DA 1.0000 . ?
C4D C5D 1.538(8) . ?
C4D C9D 1.528(9) . ?
C4E H4EA 1.0000 . ?
C4E C5E 1.553(7) . ?
C4E C9E 1.519(8) . ?
C4F H4FA 1.0000 . ?
C4F C5F 1.555(8) . ?
C4F C9F 1.496(14) . ?
C4G H4GA 1.0000 . ?
C4G C5G 1.560(10) . ?
C4G C9G 1.523(12) . ?
C4H H4HA 1.0000 . ?
C4H C5H 1.552(8) . ?
C4H C9H 1.520(8) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.528(9) . ?
C5B C8B 1.517(8) . ?
C5C H5C 1.0000 . ?
C5C C6C 1.527(8) . ?
C5C C8C 1.510(8) . ?
C5D H5D 1.0000 . ?
C5D C6D 1.537(9) . ?
C5D C8D 1.519(8) . ?
C5E H5E 1.0000 . ?
C5E C6E 1.523(8) . ?
C5E C8E 1.499(8) . ?
C5F H5F 1.0000 . ?
C5F C6F 1.508(9) . ?
C5F C8F 1.507(8) . ?
C5G H5G 1.0000 . ?
C5G C6G 1.533(9) . ?
C5G C8G 1.522(8) . ?
C5H H5H 1.0000 . ?
C5H C6H 1.517(8) . ?
C5H C8H 1.510(7) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.529(8) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.521(8) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.520(8) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C6E C7E 1.531(8) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C6F C7F 1.518(8) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C7G 1.525(8) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C6H C7H 1.532(7) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C9F H9FA 0.9800 . ?
C9F H9FB 0.9800 . ?
C9F H9FC 0.9800 . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C9H H9HA 0.9800 . ?
C9H H9HB 0.9800 . ?
C9H H9HC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C10F H10P 0.9800 . ?
C10F H10Q 0.9800 . ?
C10F H10R 0.9800 . ?
C10G H10S 0.9800 . ?
C10G H10T 0.9800 . ?
C10G H10U 0.9800 . ?
C10H H10V 0.9800 . ?
C10H H10W 0.9800 . ?
C10H H10X 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4A H4A O3B 0.84 1.90 2.717(6) 163.7 1_554 yes
O4B H4B O3A 0.84 1.78 2.621(6) 173.9 1_556 yes
O4C H4C O3D 0.84 1.82 2.653(6) 173.3 . yes
O4D H4D O3C 0.84 1.84 2.683(6) 177.1 . yes
O4E H4E O3F 0.84 1.79 2.631(6) 174.9 . yes
O4F H4F O3E 0.84 1.87 2.694(5) 166.1 . yes
O4G H4G O3H 0.84 1.86 2.662(6) 160.5 1_554 yes
O4H H4H O3G 0.84 1.81 2.650(5) 179.3 1_556 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A 153.1(11) . . . . ?
O1A C1A C2A C7A -83.7(12) . . . . ?
O1AA C1A C2A C3A -172.9(13) . . . . ?
O1AA C1A C2A C7A -49.8(14) . . . . ?
O2A C1A C2A C3A -15.7(8) . . . . ?
O2A C1A C2A C7A 107.4(7) . . . . ?
C1A C2A C3A C4A 176.9(5) . . . . ?
C1A C2A C7A C6A -179.7(5) . . . . ?
C2A C3A C4A C5A -55.1(6) . . . . ?
C2A C3A C4A C9A 70.9(6) . . . . ?
C3A C2A C7A C6A -54.0(7) . . . . ?
C3A C4A C5A C6A 54.4(6) . . . . ?
C3A C4A C5A C8A 177.1(5) . . . . ?
C4A C5A C6A C7A -54.7(6) . . . . ?
C4A C5A C8A O3A -109.7(6) . . . . ?
C4A C5A C8A O4A 71.2(6) . . . . ?
C5A C6A C7A C2A 54.6(7) . . . . ?
C6A C5A C8A O3A 14.2(8) . . . . ?
C6A C5A C8A O4A -164.9(5) . . . . ?
C7A C2A C3A C4A 55.1(7) . . . . ?
C8A C5A C6A C7A -177.3(5) . . . . ?
C9A C4A C5A C6A -70.6(6) . . . . ?
C9A C4A C5A C8A 52.2(6) . . . . ?
C10A O2A C1A O1A 13.0(14) . . . . ?
C10A O2A C1A O1AA -20.4(14) . . . . ?
C10A O2A C1A C2A -177.7(6) . . . . ?
O1B C1B C2B C3B 142.9(8) . . . . ?
O1B C1B C2B C7B -93.0(9) . . . . ?
O1C C1C C2C C3C -81.9(7) . . . . ?
O1C C1C C2C C7C 41.0(8) . . . . ?
O1D C1D C2D C3D 147.9(7) . . . . ?
O1D C1D C2D C7D -88.1(8) . . . . ?
O1E C1E C2E C3E 6.3(8) . . . . ?
O1E C1E C2E C7E 131.4(6) . . . . ?
O1F C1F C2F C3F -46.0(9) . . . . ?
O1F C1F C2F C7F 72.4(9) . . . . ?
O1G C1G C2G C3G 12.6(9) . . . . ?
O1G C1G C2G C7G 140.6(7) . . . . ?
O1H C1H C2H C3H -37.3(9) . . . . ?
O1H C1H C2H C7H 84.8(8) . . . . ?
O2B C1B C2B C3B -39.7(8) . . . . ?
O2B C1B C2B C7B 84.4(7) . . . . ?
O2C C1C C2C C3C 96.8(6) . . . . ?
O2C C1C C2C C7C -140.3(5) . . . . ?
O2D C1D C2D C3D -34.4(7) . . . . ?
O2D C1D C2D C7D 89.6(6) . . . . ?
O2E C1E C2E C3E -174.3(5) . . . . ?
O2E C1E C2E C7E -49.2(7) . . . . ?
O2F C1F C2F C3F 133.3(6) . . . . ?
O2F C1F C2F C7F -108.4(6) . . . . ?
O2G C1G C2G C3G -168.7(6) . . . . ?
O2G C1G C2G C7G -40.8(7) . . . . ?
O2H C1H C2H C3H 144.0(5) . . . . ?
O2H C1H C2H C7H -93.9(6) . . . . ?
C1B C2B C3B C4B -178.3(5) . . . . ?
C1B C2B C7B C6B 176.9(6) . . . . ?
C1C C2C C3C C4C 177.0(5) . . . . ?
C1C C2C C7C C6C -177.5(5) . . . . ?
C1D C2D C3D C4D 178.6(5) . . . . ?
C1D C2D C7D C6D -179.7(5) . . . . ?
C1E C2E C3E C4E -177.0(4) . . . . ?
C1E C2E C7E C6E 177.9(5) . . . . ?
C1F C2F C3F C4F 178.4(6) . . . . ?
C1F C2F C7F C6F -176.8(5) . . . . ?
C1G C2G C3G C4G -178.8(6) . . . . ?
C1G C2G C7G C6G 178.4(5) . . . . ?
C1H C2H C3H C4H -179.2(5) . . . . ?
C1H C2H C7H C6H -178.6(5) . . . . ?
C2B C3B C4B C5B -55.0(7) . . . . ?
C2B C3B C4B C9B 71.0(7) . . . . ?
C2C C3C C4C C5C -52.7(6) . . . . ?
C2C C3C C4C C9C 70.8(6) . . . . ?
C2D C3D C4D C5D -55.5(6) . . . . ?
C2D C3D C4D C9D 71.3(6) . . . . ?
C2E C3E C4E C5E -56.0(6) . . . . ?
C2E C3E C4E C9E 69.5(6) . . . . ?
C2F C3F C4F C5F -56.9(9) . . . . ?
C2F C3F C4F C9F 68.9(9) . . . . ?
C2G C3G C4G C5G -54.9(8) . . . . ?
C2G C3G C4G C9G 70.1(7) . . . . ?
C2H C3H C4H C5H -58.5(6) . . . . ?
C2H C3H C4H C9H 66.5(6) . . . . ?
C3B C2B C7B C6B -57.9(7) . . . . ?
C3B C4B C5B C6B 56.8(7) . . . . ?
C3B C4B C5B C8B -177.7(5) . . . . ?
C3C C2C C7C C6C -55.7(6) . . . . ?
C3C C4C C5C C6C 54.6(6) . . . . ?
C3C C4C C5C C8C -178.3(4) . . . . ?
C3D C2D C7D C6D -54.1(7) . . . . ?
C3D C4D C5D C6D 56.2(7) . . . . ?
C3D C4D C5D C8D -176.6(5) . . . . ?
C3E C2E C7E C6E -56.8(7) . . . . ?
C3E C4E C5E C6E 56.3(6) . . . . ?
C3E C4E C5E C8E -177.7(4) . . . . ?
C3F C2F C7F C6F -57.9(7) . . . . ?
C3F C4F C5F C6F 53.8(8) . . . . ?
C3F C4F C5F C8F -178.6(6) . . . . ?
C3G C2G C7G C6G -53.8(7) . . . . ?
C3G C4G C5G C6G 59.7(7) . . . . ?
C3G C4G C5G C8G -176.2(5) . . . . ?
C3H C2H C7H C6H -55.9(6) . . . . ?
C3H C4H C5H C6H 56.9(6) . . . . ?
C3H C4H C5H C8H -179.1(5) . . . . ?
C4B C5B C6B C7B -59.6(7) . . . . ?
C4B C5B C8B O3B -100.7(7) . . . . ?
C4B C5B C8B O4B 77.0(6) . . . . ?
C4C C5C C6C C7C -58.6(6) . . . . ?
C4C C5C C8C O3C -133.6(5) . . . . ?
C4C C5C C8C O4C 46.7(6) . . . . ?
C4D C5D C6D C7D -57.4(7) . . . . ?
C4D C5D C8D O3D -134.7(6) . . . . ?
C4D C5D C8D O4D 46.9(7) . . . . ?
C4E C5E C6E C7E -57.4(6) . . . . ?
C4E C5E C8E O3E -120.9(6) . . . . ?
C4E C5E C8E O4E 58.5(6) . . . . ?
C4F C5F C6F C7F -53.1(7) . . . . ?
C4F C5F C8F O3F -119.1(7) . . . . ?
C4F C5F C8F O4F 61.6(7) . . . . ?
C4G C5G C6G C7G -60.9(7) . . . . ?
C4G C5G C8G O3G -114.6(7) . . . . ?
C4G C5G C8G O4G 63.8(7) . . . . ?
C4H C5H C6H C7H -55.2(6) . . . . ?
C4H C5H C8H O3H -117.0(6) . . . . ?
C4H C5H C8H O4H 62.2(6) . . . . ?
C5B C6B C7B C2B 59.3(7) . . . . ?
C5C C6C C7C C2C 58.3(6) . . . . ?
C5D C6D C7D C2D 55.6(7) . . . . ?
C5E C6E C7E C2E 57.0(7) . . . . ?
C5F C6F C7F C2F 55.6(8) . . . . ?
C5G C6G C7G C2G 57.0(7) . . . . ?
C5H C6H C7H C2H 54.3(6) . . . . ?
C6B C5B C8B O3B 24.5(8) . . . . ?
C6B C5B C8B O4B -157.7(5) . . . . ?
C6C C5C C8C O3C -7.5(7) . . . . ?
C6C C5C C8C O4C 172.9(5) . . . . ?
C6D C5D C8D O3D -7.6(8) . . . . ?
C6D C5D C8D O4D 174.1(5) . . . . ?
C6E C5E C8E O3E 4.5(8) . . . . ?
C6E C5E C8E O4E -176.1(5) . . . . ?
C6F C5F C8F O3F 8.8(8) . . . . ?
C6F C5F C8F O4F -170.6(5) . . . . ?
C6G C5G C8G O3G 9.6(8) . . . . ?
C6G C5G C8G O4G -172.1(6) . . . . ?
C6H C5H C8H O3H 7.6(8) . . . . ?
C6H C5H C8H O4H -173.2(5) . . . . ?
C7B C2B C3B C4B 56.9(7) . . . . ?
C7C C2C C3C C4C 53.9(6) . . . . ?
C7D C2D C3D C4D 55.2(7) . . . . ?
C7E C2E C3E C4E 56.9(6) . . . . ?
C7F C2F C3F C4F 59.2(8) . . . . ?
C7G C2G C3G C4G 53.2(8) . . . . ?
C7H C2H C3H C4H 58.9(6) . . . . ?
C8B C5B C6B C7B 176.8(5) . . . . ?
C8C C5C C6C C7C 176.1(4) . . . . ?
C8D C5D C6D C7D 175.6(5) . . . . ?
C8E C5E C6E C7E 177.4(5) . . . . ?
C8F C5F C6F C7F -179.5(5) . . . . ?
C8G C5G C6G C7G 175.0(5) . . . . ?
C8H C5H C6H C7H -178.6(5) . . . . ?
C9B C4B C5B C6B -69.3(7) . . . . ?
C9B C4B C5B C8B 56.1(7) . . . . ?
C9C C4C C5C C6C -69.2(6) . . . . ?
C9C C4C C5C C8C 57.8(6) . . . . ?
C9D C4D C5D C6D -69.9(7) . . . . ?
C9D C4D C5D C8D 57.3(7) . . . . ?
C9E C4E C5E C6E -69.3(6) . . . . ?
C9E C4E C5E C8E 56.6(6) . . . . ?
C9F C4F C5F C6F -71.6(8) . . . . ?
C9F C4F C5F C8F 56.0(8) . . . . ?
C9G C4G C5G C6G -64.5(7) . . . . ?
C9G C4G C5G C8G 59.6(7) . . . . ?
C9H C4H C5H C6H -68.6(6) . . . . ?
C9H C4H C5H C8H 55.4(6) . . . . ?
C10B O2B C1B O1B -1.7(10) . . . . ?
C10B O2B C1B C2B -179.1(6) . . . . ?
C10C O2C C1C O1C -1.6(9) . . . . ?
C10C O2C C1C C2C 179.7(5) . . . . ?
C10D O2D C1D O1D 1.6(10) . . . . ?
C10D O2D C1D C2D -176.1(5) . . . . ?
C10E O2E C1E O1E -1.1(9) . . . . ?
C10E O2E C1E C2E 179.5(5) . . . . ?
C10F O2F C1F O1F 0.2(9) . . . . ?
C10F O2F C1F C2F -179.0(6) . . . . ?
C10G O2G C1G O1G 0.0(9) . . . . ?
C10G O2G C1G C2G -178.7(5) . . . . ?
C10H O2H C1H O1H 2.0(9) . . . . ?
C10H O2H C1H C2H -179.2(5) . . . . ?
