#------------------------------------------------------------------------------
#$Date: 2020-12-09 02:51:53 +0100 (Wed 09 de Dec de 2020) $
#$Revision: 259670 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/75/7127515.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_7127515
loop_
_publ_author_name
'Yao, Liangliang'
'Fang, Bo'
'Hu, Qiong'
'Lei, Yu'
'Bao, Li'
'Hu, Yimin'
_publ_section_title
;
 Phenanthrenes/dihydrophenanthrenes: the selectivity controlled by
 different benzynes and allenes.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15185
_journal_page_last               15188
_journal_paper_doi               10.1039/d0cc06300b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C47 H48 O6'
_chemical_formula_sum            'C47 H48 O6'
_chemical_formula_weight         708.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.997(2)
_cell_angle_beta                 95.076(3)
_cell_angle_gamma                94.172(2)
_cell_formula_units_Z            4
_cell_length_a                   8.5959(5)
_cell_length_b                   18.7821(11)
_cell_length_c                   27.0537(15)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.335
_cell_measurement_theta_min      2.951
_cell_volume                     4089.7(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3381
_diffrn_reflns_av_unetI/netI     0.1955
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1071 before and 0.0676 after correction. The Ratio of minimum to maximum transmission is 0.8836. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14383
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2677
_refine_ls_R_factor_gt           0.0949
_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)+(0.0940P)²+1.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5142
_reflns_number_total             14383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06300b2.cif
_cod_data_source_block           4k
_cod_database_code               7127515
_shelx_shelxl_version_number     2018/3
_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   0.985
_shelx_estimated_absorpt_t_min   0.983
_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
2. Restrained distances
 C3A-C2 = C2-C1A
 1.54 with sigma of 0.02
 C3A-C1A
 2.515 with sigma of 0.04
 C80-C83 \\sim C80-C83'
 with sigma of 0.02
 C83-C84 \\sim C83'-C84'
 with sigma of 0.02
 C2-C1 \\sim C2-C1A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2
 with sigma of 0.02
 C50-C49 \\sim C50A-C49
 with sigma of 0.02
 C49-C48A \\sim C49-C48
 with sigma of 0.02
3. Rigid bond restraints
 C83, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C80, C83'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C1A \\sim C3 \\sim C3A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C83') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C49, C50, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1A, C3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C49, C50A, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C83')=Sof(H83C)=Sof(H83D)=Sof(C84')=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(1)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(1)
 Sof(H2B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(2)
 Sof(H49A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C48A)=Sof(H48D)=
 Sof(H48E)=Sof(H48F)=1-FVAR(3)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(3)
7.a Riding coordinates:
 C84'(H84D,H84E,H84F), C3A(H3AA,H3AB,H3AC), C50A(H50D,H50E,H50F), C48A(H48D,
 H48E,H48F)
7.b Ternary CH refined with riding coordinates:
 C2(H2A), C2(H2B), C6(H6), C49(H49), C49(H49A), C53(H53)
7.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C25(H25A,H25B), C28(H28A,H28B), C36(H36A,
 H36B), C46(H46A,H46B), C57(H57A,H57B), C61(H61A,H61B), C72(H72A,H72B),
 C75(H75A,H75B), C83(H83A,H83B), C83'(H83C,H83D), C93(H93A,H93B)
7.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C31(H31), C32(H32),
 C34(H34), C35(H35), C41(H41), C42(H42), C44(H44), C45(H45), C63(H63), C64(H64),
  C65(H65), C66(H66), C73(H73), C78(H78), C79(H79), C81(H81), C82(H82),
 C88(H88), C89(H89), C91(H91), C92(H92)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C29(H29A,
 H29B,H29C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C76(H76A,H76B,
 H76C), C84(H84A,H84B,H84C), C94(H94A,H94B,H94C), C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
C1 C -0.4207(9) 0.6994(5) 0.8317(3) 0.104(3) Uani 0.863(8) 1 d D U P A 1
H1A H -0.369622 0.738615 0.821416 0.157 Uiso 0.863(8) 1 calc GR . P A 1
H1B H -0.384167 0.706638 0.867789 0.157 Uiso 0.863(8) 1 calc GR . P A 1
H1C H -0.532223 0.701385 0.828014 0.157 Uiso 0.863(8) 1 calc GR . P A 1
C2 C -0.3843(7) 0.6260(4) 0.7984(3) 0.088(2) Uani 1 1 d D U . . .
H2A H -0.435824 0.586232 0.809316 0.105 Uiso 0.863(8) 1 calc R . P A 1
H2B H -0.434042 0.638045 0.830940 0.105 Uiso 0.137(8) 1 calc R . P A 2
C3 C -0.4257(11) 0.6081(8) 0.7413(4) 0.136(4) Uani 0.863(8) 1 d D U P A 1
H3A H -0.535808 0.591335 0.732083 0.204 Uiso 0.863(8) 1 calc GR . P A 1
H3B H -0.366173 0.568836 0.722477 0.204 Uiso 0.863(8) 1 calc GR . P A 1
H3C H -0.401933 0.652631 0.732057 0.204 Uiso 0.863(8) 1 calc GR . P A 1
C4 C -0.1601(7) 0.5635(4) 0.8108(2) 0.0566(16) Uani 1 1 d . . . . .
C5 C 0.0814(7) 0.5840(4) 0.7724(3) 0.0619(17) Uani 1 1 d . . . . .
C6 C 0.0677(10) 0.5393(5) 0.6782(3) 0.105(3) Uani 1 1 d . . . . .
H6 H 0.152734 0.580232 0.685123 0.126 Uiso 1 1 calc R . . . .
C7 C -0.0742(12) 0.5549(5) 0.6488(4) 0.148(4) Uani 1 1 d . . . . .
H7A H -0.158559 0.516096 0.644326 0.222 Uiso 1 1 calc GR . . . .
H7B H -0.050057 0.555393 0.614976 0.222 Uiso 1 1 calc GR . . . .
H7C H -0.105048 0.603229 0.668411 0.222 Uiso 1 1 calc GR . . . .
C8 C 0.1194(12) 0.4661(7) 0.6483(4) 0.182(5) Uani 1 1 d . . . . .
H8A H 0.036180 0.426415 0.642749 0.273 Uiso 1 1 calc GR . . . .
H8B H 0.209916 0.456678 0.667713 0.273 Uiso 1 1 calc GR . . . .
H8C H 0.145951 0.467571 0.614845 0.273 Uiso 1 1 calc GR . . . .
C9 C 0.0188(6) 0.5687(3) 0.8189(2) 0.0530(15) Uani 1 1 d . . . . .
C10 C 0.0762(6) 0.4956(3) 0.8245(2) 0.0579(16) Uani 1 1 d . . . . .
H10A H -0.002294 0.468897 0.837604 0.070 Uiso 1 1 calc R . . . .
H10B H 0.100716 0.462112 0.791052 0.070 Uiso 1 1 calc R . . . .
C11 C 0.2236(6) 0.5241(3) 0.8642(2) 0.0462(14) Uani 1 1 d . . . . .
C12 C 0.3453(6) 0.4843(3) 0.87545(19) 0.0427(13) Uani 1 1 d . . . . .
C13 C 0.3528(7) 0.4045(3) 0.8461(2) 0.0517(15) Uani 1 1 d . . . . .
C14 C 0.5147(7) 0.3867(3) 0.8357(2) 0.0625(16) Uani 1 1 d . . . . .
H14A H 0.550990 0.411063 0.811663 0.075 Uiso 1 1 calc R . . . .
H14B H 0.514832 0.332419 0.819371 0.075 Uiso 1 1 calc R . . . .
C15 C 0.6239(7) 0.4137(3) 0.8863(3) 0.0575(16) Uani 1 1 d . . . . .
C16 C 0.7434(8) 0.3712(4) 0.8942(3) 0.0771(19) Uani 1 1 d . . . . .
H16 H 0.760553 0.327815 0.867369 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8373(8) 0.3936(4) 0.9423(4) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.921341 0.366920 0.946915 0.104 Uiso 1 1 calc R . . . .
C18 C 0.8061(7) 0.4553(4) 0.9831(3) 0.0763(19) Uani 1 1 d . . . . .
H18 H 0.863676 0.468096 1.016141 0.092 Uiso 1 1 calc R . . . .
C19 C 0.6896(6) 0.4977(3) 0.9749(2) 0.0594(16) Uani 1 1 d . . . . .
H19 H 0.670599 0.539926 1.002329 0.071 Uiso 1 1 calc R . . . .
C20 C 0.5988(6) 0.4787(3) 0.9260(2) 0.0489(14) Uani 1 1 d . . . . .
C21 C 0.4737(5) 0.5242(3) 0.9142(2) 0.0410(13) Uani 1 1 d . . . . .
C22 C 0.4756(6) 0.6020(3) 0.93993(19) 0.0441(13) Uani 1 1 d . . . . .
C23 C 0.3492(6) 0.6410(3) 0.9279(2) 0.0458(14) Uani 1 1 d . . . . .
C24 C 0.2257(6) 0.6003(3) 0.8900(2) 0.0483(14) Uani 1 1 d . . . . .
C25 C 0.0864(6) 0.6318(3) 0.8707(2) 0.0618(16) Uani 1 1 d . . . . .
H25A H 0.118032 0.678479 0.864459 0.074 Uiso 1 1 calc R . . . .
H25B H 0.010234 0.641464 0.895891 0.074 Uiso 1 1 calc R . . . .
C26 C 0.2197(8) 0.3534(3) 0.8331(2) 0.0682(17) Uani 1 1 d . . . . .
H26 H 0.127440 0.371985 0.844831 0.082 Uiso 1 1 calc R . . . .
C27 C 0.2104(9) 0.2749(4) 0.8034(3) 0.0755(19) Uani 1 1 d . . . . .
C28 C 0.0362(11) 0.1604(4) 0.7657(3) 0.116(3) Uani 1 1 d . . . . .
H28A H 0.073676 0.148933 0.731474 0.139 Uiso 1 1 calc R . . . .
H28B H 0.092938 0.133166 0.785122 0.139 Uiso 1 1 calc R . . . .
C29 C -0.1232(10) 0.1367(5) 0.7593(4) 0.163(4) Uani 1 1 d . . . . .
H29A H -0.168267 0.163660 0.790365 0.245 Uiso 1 1 calc GR . . . .
H29B H -0.138182 0.083373 0.753540 0.245 Uiso 1 1 calc GR . . . .
H29C H -0.173613 0.146827 0.729517 0.245 Uiso 1 1 calc GR . . . .
C30 C 0.6089(6) 0.6511(3) 0.9776(2) 0.0472(14) Uani 1 1 d . . . . .
C31 C 0.5912(7) 0.6873(3) 1.0294(2) 0.0584(16) Uani 1 1 d . . . . .
H31 H 0.498085 0.677636 1.042346 0.070 Uiso 1 1 calc R . . . .
C32 C 0.7121(8) 0.7382(3) 1.0628(2) 0.0687(18) Uani 1 1 d . . . . .
H32 H 0.697727 0.762705 1.097736 0.082 Uiso 1 1 calc R . . . .
C33 C 0.8518(8) 0.7532(4) 1.0454(3) 0.0699(18) Uani 1 1 d . . . . .
C34 C 0.8688(7) 0.7178(4) 0.9939(3) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.961560 0.728088 0.981059 0.094 Uiso 1 1 calc R . . . .
C35 C 0.7488(6) 0.6664(3) 0.9602(2) 0.0618(16) Uani 1 1 d . . . . .
H35 H 0.763715 0.642071 0.925364 0.074 Uiso 1 1 calc R . . . .
C36 C 0.9847(9) 0.8089(4) 1.0820(3) 0.107(3) Uani 1 1 d . . . . .
H36A H 1.000610 0.797589 1.114523 0.128 Uiso 1 1 calc R . . . .
H36B H 1.080900 0.801859 1.065631 0.128 Uiso 1 1 calc R . . . .
C37 C 0.9545(12) 0.8883(5) 1.0946(4) 0.187(5) Uani 1 1 d . . . . .
H37A H 0.947744 0.901308 1.063016 0.280 Uiso 1 1 calc GR . . . .
H37B H 1.038677 0.920272 1.119374 0.280 Uiso 1 1 calc GR . . . .
H37C H 0.857364 0.895437 1.109631 0.280 Uiso 1 1 calc GR . . . .
C38 C 0.3476(6) 0.7209(4) 0.9522(2) 0.0508(15) Uani 1 1 d . . . . .
C39 C 0.3412(6) 0.7865(4) 0.9716(2) 0.0594(16) Uani 1 1 d . . . . .
C40 C 0.3363(7) 0.8665(3) 0.9955(2) 0.0599(16) Uani 1 1 d . . . . .
C41 C 0.4379(8) 0.9092(4) 1.0392(3) 0.0778(19) Uani 1 1 d . . . . .
H41 H 0.513682 0.886162 1.053404 0.093 Uiso 1 1 calc R . . . .
C42 C 0.4283(9) 0.9859(4) 1.0621(3) 0.088(2) Uani 1 1 d . . . . .
H42 H 0.498909 1.013829 1.091220 0.105 Uiso 1 1 calc R . . . .
C43 C 0.3172(10) 1.0216(4) 1.0428(4) 0.090(2) Uani 1 1 d . . . . .
C44 C 0.2182(9) 0.9790(5) 0.9991(4) 0.104(3) Uani 1 1 d . . . . .
H44 H 0.141811 1.002223 0.985340 0.125 Uiso 1 1 calc R . . . .
C45 C 0.2277(8) 0.9028(4) 0.9748(3) 0.089(2) Uani 1 1 d . . . . .
H45 H 0.160686 0.875937 0.944451 0.107 Uiso 1 1 calc R . . . .
C46 C 0.3035(11) 1.1056(4) 1.0697(4) 0.135(3) Uani 1 1 d . . . . .
H46A H 0.404608 1.130969 1.088192 0.162 Uiso 1 1 calc R . . . .
H46B H 0.272500 1.128431 1.043456 0.162 Uiso 1 1 calc R . . . .
C47 C 0.1851(10) 1.1153(5) 1.1076(4) 0.162(4) Uani 1 1 d . . . . .
H47A H 0.090232 1.083236 1.090534 0.242 Uiso 1 1 calc GR . . . .
H47B H 0.163295 1.167161 1.119474 0.242 Uiso 1 1 calc GR . . . .
H47C H 0.225443 1.101706 1.137129 0.242 Uiso 1 1 calc GR . . . .
C48 C 0.392(2) 0.6120(8) 0.3071(5) 0.197(7) Uani 0.806(15) 1 d D U P B 1
H48A H 0.346928 0.568342 0.278027 0.296 Uiso 0.806(15) 1 calc GR . P B 1
H48B H 0.440289 0.596105 0.334557 0.296 Uiso 0.806(15) 1 calc GR . P B 1
H48C H 0.470225 0.640234 0.295491 0.296 Uiso 0.806(15) 1 calc GR . P B 1
C49 C 0.2669(14) 0.6608(7) 0.3274(4) 0.151(4) Uani 1 1 d D U . . .
H49 H 0.176444 0.630195 0.332616 0.181 Uiso 0.806(15) 1 calc R . P B 1
H49A H 0.271556 0.607047 0.322866 0.181 Uiso 0.194(15) 1 calc R . P B 2
C50 C 0.215(2) 0.7096(10) 0.2973(5) 0.206(7) Uani 0.806(15) 1 d D U P B 1
H50A H 0.303279 0.742207 0.295116 0.309 Uiso 0.806(15) 1 calc GR . P B 1
H50B H 0.137554 0.739702 0.314845 0.309 Uiso 0.806(15) 1 calc GR . P B 1
H50C H 0.169881 0.678526 0.262535 0.309 Uiso 0.806(15) 1 calc GR . P B 1
C51 C 0.3416(7) 0.6966(4) 0.4217(3) 0.0659(17) Uani 1 1 d . . . . .
C52 C 0.5484(7) 0.8052(4) 0.4488(2) 0.0575(16) Uani 1 1 d . . . . .
C53 C 0.7872(8) 0.8067(4) 0.4079(3) 0.094(2) Uani 1 1 d . . . . .
H53 H 0.781011 0.861473 0.421025 0.112 Uiso 1 1 calc R . . . .
C54 C 0.9425(8) 0.7903(5) 0.4295(4) 0.142(3) Uani 1 1 d . . . . .
H54A H 0.956971 0.813255 0.467092 0.213 Uiso 1 1 calc GR . . . .
H54B H 1.025500 0.810535 0.414776 0.213 Uiso 1 1 calc GR . . . .
H54C H 0.944178 0.736486 0.420299 0.213 Uiso 1 1 calc GR . . . .
C55 C 0.7554(11) 0.7786(5) 0.3493(4) 0.151(4) Uani 1 1 d . . . . .
H55A H 0.766481 0.725419 0.336123 0.226 Uiso 1 1 calc GR . . . .
H55B H 0.828889 0.805408 0.335115 0.226 Uiso 1 1 calc GR . . . .
H55C H 0.650436 0.786875 0.338879 0.226 Uiso 1 1 calc GR . . . .
C56 C 0.4413(6) 0.7542(3) 0.4677(2) 0.0491(14) Uani 1 1 d . . . . .
C57 C 0.3371(6) 0.8003(3) 0.5076(2) 0.0582(16) Uani 1 1 d . . . . .
H57A H 0.310461 0.845018 0.499600 0.070 Uiso 1 1 calc R . . . .
H57B H 0.241091 0.769854 0.507631 0.070 Uiso 1 1 calc R . . . .
C58 C 0.4410(6) 0.8220(3) 0.5605(2) 0.0472(14) Uani 1 1 d . . . . .
C59 C 0.4365(6) 0.8804(3) 0.6068(2) 0.0477(14) Uani 1 1 d . . . . .
C60 C 0.3215(6) 0.9370(3) 0.6124(2) 0.0499(14) Uani 1 1 d . . . . .
C61 C 0.3945(7) 1.0147(3) 0.6440(3) 0.0651(17) Uani 1 1 d . . . . .
H61A H 0.315624 1.049945 0.648402 0.078 Uiso 1 1 calc R . . . .
H61B H 0.475377 1.030532 0.625777 0.078 Uiso 1 1 calc R . . . .
C62 C 0.4652(7) 1.0155(4) 0.6969(3) 0.0693(18) Uani 1 1 d . . . . .
C63 C 0.4513(8) 1.0745(4) 0.7426(4) 0.093(2) Uani 1 1 d . . . . .
H63 H 0.402395 1.116006 0.740231 0.111 Uiso 1 1 calc R . . . .
C64 C 0.5082(10) 1.0730(5) 0.7914(4) 0.111(3) Uani 1 1 d . . . . .
H64 H 0.500404 1.113710 0.821519 0.133 Uiso 1 1 calc R . . . .
C65 C 0.5770(9) 1.0105(6) 0.7953(3) 0.104(3) Uani 1 1 d . . . . .
H65 H 0.612812 1.007990 0.828044 0.125 Uiso 1 1 calc R . . . .
C66 C 0.5923(7) 0.9512(4) 0.7494(3) 0.0732(19) Uani 1 1 d . . . . .
H66 H 0.639792 0.909554 0.752273 0.088 Uiso 1 1 calc R . . . .
C67 C 0.5392(6) 0.9521(3) 0.6996(2) 0.0566(15) Uani 1 1 d . . . . .
C68 C 0.5523(6) 0.8903(3) 0.6501(2) 0.0487(14) Uani 1 1 d . . . . .
C69 C 0.6738(6) 0.8432(3) 0.6437(2) 0.0491(14) Uani 1 1 d . . . . .
C70 C 0.6774(6) 0.7855(3) 0.5952(2) 0.0495(14) Uani 1 1 d . . . . .
C71 C 0.5580(6) 0.7742(3) 0.5546(2) 0.0457(14) Uani 1 1 d . . . . .
C72 C 0.5385(6) 0.7159(3) 0.5009(2) 0.0582(16) Uani 1 1 d . . . . .
H72A H 0.482375 0.669031 0.500606 0.070 Uiso 1 1 calc R . . . .
H72B H 0.639366 0.705563 0.488196 0.070 Uiso 1 1 calc R . . . .
C73 C 0.1700(6) 0.9170(3) 0.5921(2) 0.0544(15) Uani 1 1 d . . . . .
H73 H 0.138984 0.865834 0.574313 0.065 Uiso 1 1 calc R . . . .
C74 C 0.0503(7) 0.9693(4) 0.5958(3) 0.0626(17) Uani 1 1 d . . . . .
C75 C -0.2196(7) 0.9755(4) 0.5680(3) 0.092(2) Uani 1 1 d . . . . .
H75A H -0.217993 1.012101 0.602921 0.110 Uiso 1 1 calc R . . . .
H75B H -0.315230 0.941127 0.560337 0.110 Uiso 1 1 calc R . . . .
C76 C -0.2166(8) 1.0153(4) 0.5285(3) 0.115(3) Uani 1 1 d . . . . .
H76A H -0.125939 1.052062 0.537815 0.173 Uiso 1 1 calc GR . . . .
H76B H -0.309948 1.040279 0.528070 0.173 Uiso 1 1 calc GR . . . .
H76C H -0.211931 0.979142 0.494285 0.173 Uiso 1 1 calc GR . . . .
C77 C 0.8090(6) 0.8528(3) 0.6854(2) 0.0539(15) Uani 1 1 d . . . . .
C78 C 0.9226(7) 0.9136(3) 0.6997(2) 0.0672(17) Uani 1 1 d . . . . .
H78 H 0.913253 0.951096 0.684379 0.081 Uiso 1 1 calc R . . . .
C79 C 1.0506(8) 0.9201(5) 0.7362(3) 0.098(2) Uani 1 1 d . . . . .
H79 H 1.127102 0.961156 0.744475 0.118 Uiso 1 1 calc R . . . .
C80 C 1.0662(8) 0.8676(5) 0.7602(3) 0.100(2) Uani 1 1 d D U . . .
C81 C 0.9517(8) 0.8056(4) 0.7465(3) 0.091(2) Uani 1 1 d . . . . .
H81 H 0.960440 0.768749 0.762323 0.110 Uiso 1 1 calc R . . . .
C82 C 0.8248(7) 0.7989(4) 0.7091(2) 0.0725(18) Uani 1 1 d . . . . .
H82 H 0.749420 0.757284 0.700037 0.087 Uiso 1 1 calc R . . . .
C83 C 1.2152(19) 0.8693(13) 0.7973(8) 0.160(8) Uani 0.808(19) 1 d D U P C 1
H83A H 1.271153 0.919510 0.806775 0.192 Uiso 0.808(19) 1 calc R . P C 1
H83B H 1.179719 0.864856 0.829340 0.192 Uiso 0.808(19) 1 calc R . P C 1
C84 C 1.3123(17) 0.8242(7) 0.7845(8) 0.195(11) Uani 0.808(19) 1 d D U P C 1
H84A H 1.260125 0.773567 0.771603 0.293 Uiso 0.808(19) 1 calc GR . P C 1
H84B H 1.386606 0.829803 0.814538 0.293 Uiso 0.808(19) 1 calc GR . P C 1
H84C H 1.366232 0.833864 0.757390 0.293 Uiso 0.808(19) 1 calc GR . P C 1
C83' C 1.175(5) 0.892(2) 0.8135(12) 0.067(8) Uani 0.192(19) 1 d D U P C 2
H83C H 1.274446 0.913523 0.807623 0.080 Uiso 0.192(19) 1 calc R . P C 2
H83D H 1.128987 0.932957 0.837941 0.080 Uiso 0.192(19) 1 calc R . P C 2
C84' C 1.204(6) 0.847(3) 0.8364(19) 0.13(2) Uani 0.192(19) 1 d D U P C 2
H84D H 1.177799 0.793325 0.818359 0.196 Uiso 0.192(19) 1 d R . P C 2
H84E H 1.131439 0.864685 0.861489 0.196 Uiso 0.192(19) 1 d R . P C 2
H84F H 1.308739 0.855725 0.854289 0.196 Uiso 0.192(19) 1 d R . P C 2
C85 C 0.8092(7) 0.7425(3) 0.5867(2) 0.0520(15) Uani 1 1 d . . . . .
C86 C 0.9271(7) 0.7108(3) 0.5799(2) 0.0598(16) Uani 1 1 d . . . . .
C87 C 1.0707(6) 0.6766(3) 0.5778(3) 0.0575(16) Uani 1 1 d . . . . .
C88 C 1.1879(7) 0.7065(4) 0.6200(3) 0.0761(19) Uani 1 1 d . . . . .
H88 H 1.173278 0.748708 0.648277 0.091 Uiso 1 1 calc R . . . .
C89 C 1.3260(7) 0.6734(4) 0.6198(3) 0.083(2) Uani 1 1 d . . . . .
H89 H 1.403082 0.693659 0.648449 0.099 Uiso 1 1 calc R . . . .
C90 C 1.3529(8) 0.6127(5) 0.5796(3) 0.080(2) Uani 1 1 d . . . . .
C91 C 1.2368(9) 0.5841(4) 0.5375(3) 0.093(2) Uani 1 1 d . . . . .
H91 H 1.252231 0.541923 0.509377 0.112 Uiso 1 1 calc R . . . .
C92 C 1.0972(7) 0.6168(4) 0.5362(3) 0.078(2) Uani 1 1 d . . . . .
H92 H 1.022155 0.597787 0.506895 0.094 Uiso 1 1 calc R . . . .
C93 C 1.5090(8) 0.5783(5) 0.5803(3) 0.113(3) Uani 1 1 d . . . . .
H93A H 1.553831 0.574674 0.548046 0.135 Uiso 1 1 calc R . . . .
H93B H 1.581918 0.611520 0.609528 0.135 Uiso 1 1 calc R . . . .
C94 C 1.4904(9) 0.5042(5) 0.5853(3) 0.126(3) Uani 1 1 d . . . . .
H94A H 1.453856 0.508035 0.618545 0.189 Uiso 1 1 calc GR . . . .
H94B H 1.589585 0.483616 0.583569 0.189 Uiso 1 1 calc GR . . . .
H94C H 1.415358 0.471550 0.557269 0.189 Uiso 1 1 calc GR . . . .
O1 O -0.2417(5) 0.5104(3) 0.8119(2) 0.1021(17) Uani 1 1 d . . . . .
O2 O -0.2117(4) 0.6239(3) 0.80521(19) 0.0890(15) Uani 1 1 d . . . . .
O3 O 0.1741(6) 0.6355(3) 0.77489(18) 0.1070(17) Uani 1 1 d . . . . .
O4 O 0.0215(5) 0.5336(3) 0.72760(18) 0.0889(14) Uani 1 1 d . . . . .
O5 O 0.3196(6) 0.2390(3) 0.7873(2) 0.128(2) Uani 1 1 d . . . . .
O6 O 0.0662(5) 0.2411(2) 0.79387(17) 0.0833(13) Uani 1 1 d . . . . .
O7 O 0.2640(6) 0.6423(3) 0.42222(19) 0.1139(18) Uani 1 1 d . . . . .
O8 O 0.3415(6) 0.7161(3) 0.37915(19) 0.1064(17) Uani 1 1 d . . . . .
O9 O 0.5314(5) 0.8680(2) 0.45167(19) 0.0934(15) Uani 1 1 d . . . . .
O10 O 0.6681(5) 0.7693(2) 0.42906(18) 0.0821(13) Uani 1 1 d . . . . .
O11 O 0.0601(5) 1.0357(3) 0.6218(2) 0.0956(16) Uani 1 1 d . . . . .
O12 O -0.0821(5) 0.9328(2) 0.56606(17) 0.0763(12) Uani 1 1 d . . . . .
C3A C -0.451(6) 0.5517(18) 0.7559(18) 0.108(8) Uani 0.137(8) 1 d D U P A 2
H3AA H -0.372193 0.517631 0.745453 0.161 Uiso 0.137(8) 1 d R . P A 2
H3AB H -0.488553 0.566781 0.726743 0.161 Uiso 0.137(8) 1 d R . P A 2
H3AC H -0.536153 0.526751 0.766613 0.161 Uiso 0.137(8) 1 d R . P A 2
C1A C -0.390(6) 0.685(2) 0.771(2) 0.105(5) Uani 0.137(8) 1 d D U P A 2
H1AA H -0.336932 0.669407 0.740011 0.158 Uiso 0.137(8) 1 calc GR . P A 2
H1AB H -0.339789 0.732942 0.794406 0.158 Uiso 0.137(8) 1 calc GR . P A 2
H1AC H -0.497746 0.690282 0.760925 0.158 Uiso 0.137(8) 1 calc GR . P A 2
C50A C 0.106(4) 0.685(3) 0.320(3) 0.192(16) Uani 0.194(15) 1 d D U P B 2
H50D H 0.109992 0.738860 0.333198 0.288 Uiso 0.194(15) 1 d R . P B 2
H50E H 0.032602 0.663070 0.337248 0.288 Uiso 0.194(15) 1 d R . P B 2
H50F H 0.074172 0.666600 0.282758 0.288 Uiso 0.194(15) 1 d R . P B 2
C48A C 0.340(10) 0.689(4) 0.288(3) 0.25(3) Uani 0.194(15) 1 d D U P B 2
H48D H 0.270037 0.684239 0.257480 0.380 Uiso 0.194(15) 1 d R . P B 2
H48E H 0.427917 0.661029 0.278210 0.380 Uiso 0.194(15) 1 d R . P B 2
H48F H 0.375717 0.741019 0.306730 0.380 Uiso 0.194(15) 1 d R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 C3 116.0(8) . . ?
C1 C2 O2 108.5(6) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 O2 104.7(6) . . ?
O2 C2 H2A 109.1 . . ?
O2 C2 H2B 115.1 . . ?
O2 C2 C3A 106(2) . . ?
O2 C2 C1A 99(2) . . ?
C3A C2 H2B 115.1 . . ?
C3A C2 C1A 105(2) . . ?
C1A C2 H2B 115.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C9 122.6(6) . . ?
O1 C4 O2 124.3(6) . . ?
O2 C4 C9 113.0(5) . . ?
O3 C5 C9 125.4(6) . . ?
O3 C5 O4 122.3(6) . . ?
O4 C5 C9 112.3(5) . . ?
C7 C6 H6 110.4 . . ?
C8 C6 H6 110.4 . . ?
C8 C6 C7 110.4(8) . . ?
O4 C6 H6 110.4 . . ?
O4 C6 C7 107.2(7) . . ?
O4 C6 C8 107.8(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 111.7(5) . . ?
C4 C9 C25 111.1(5) . . ?
C5 C9 C4 108.4(5) . . ?
C5 C9 C10 110.2(5) . . ?
C5 C9 C25 110.5(5) . . ?
C10 C9 C25 105.0(4) . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 C9 103.5(4) . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C12 C11 C10 129.4(5) . . ?
C24 C11 C10 109.7(5) . . ?
C24 C11 C12 120.9(5) . . ?
C11 C12 C13 122.4(5) . . ?
C11 C12 C21 119.1(5) . . ?
C21 C12 C13 118.3(5) . . ?
C12 C13 C14 112.9(5) . . ?
C26 C13 C12 120.6(5) . . ?
C26 C13 C14 126.4(5) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.3(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C16 C15 C14 120.1(6) . . ?
C20 C15 C14 119.5(5) . . ?
C20 C15 C16 120.3(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 118.5(5) . . ?
C15 C20 C21 117.8(5) . . ?
C19 C20 C21 123.7(5) . . ?
C12 C21 C20 117.1(5) . . ?
C22 C21 C12 119.6(4) . . ?
C22 C21 C20 123.3(5) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 C30 124.7(5) . . ?
C23 C22 C30 115.1(5) . . ?
C22 C23 C38 122.2(5) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 C38 119.0(5) . . ?
C11 C24 C23 121.5(5) . . ?
C11 C24 C25 112.0(5) . . ?
C23 C24 C25 126.5(5) . . ?
C9 C25 H25A 111.1 . . ?
C9 C25 H25B 111.1 . . ?
C24 C25 C9 103.5(4) . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C13 C26 H26 117.0 . . ?
C13 C26 C27 126.1(6) . . ?
C27 C26 H26 117.0 . . ?
O5 C27 C26 126.8(7) . . ?
O5 C27 O6 120.3(6) . . ?
O6 C27 C26 112.9(7) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 O6 110.6(7) . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C22 121.2(5) . . ?
C31 C30 C35 118.0(5) . . ?
C35 C30 C22 120.6(5) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C36 121.6(7) . . ?
C34 C33 C32 118.2(6) . . ?
C34 C33 C36 120.3(7) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 121.2(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C33 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C33 113.4(7) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C23 177.9(6) . . ?
C38 C39 C40 179.0(7) . . ?
C41 C40 C39 121.9(6) . . ?
C45 C40 C39 120.0(6) . . ?
C45 C40 C41 118.1(6) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(7) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C46 120.9(8) . . ?
C44 C43 C42 117.4(7) . . ?
C44 C43 C46 121.6(8) . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.3(7) . . ?
C45 C44 H44 118.8 . . ?
C40 C45 C44 120.0(7) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C46 H46A 109.6 . . ?
C43 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 C43 110.1(7) . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 H49 110.4 . . ?
C48 C49 O8 104.8(9) . . ?
C50 C49 C48 116.9(12) . . ?
C50 C49 H49 110.4 . . ?
C50 C49 O8 103.6(10) . . ?
O8 C49 H49 110.4 . . ?
O8 C49 H49A 116.2 . . ?
C50A C49 H49A 116.2 . . ?
C50A C49 O8 105(3) . . ?
C48A C49 H49A 116.2 . . ?
C48A C49 O8 103(4) . . ?
C48A C49 C50A 98(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 C56 126.6(6) . . ?
O7 C51 O8 122.0(7) . . ?
O8 C51 C56 111.3(6) . . ?
O9 C52 C56 125.9(5) . . ?
O9 C52 O10 123.9(6) . . ?
O10 C52 C56 110.2(5) . . ?
C54 C53 H53 109.1 . . ?
C55 C53 H53 109.1 . . ?
C55 C53 C54 114.7(7) . . ?
O10 C53 H53 109.1 . . ?
O10 C53 C54 105.8(6) . . ?
O10 C53 C55 108.9(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 C52 110.2(5) . . ?
C51 C56 C57 110.6(4) . . ?
C51 C56 C72 111.5(5) . . ?
C52 C56 C57 111.6(5) . . ?
C52 C56 C72 110.5(4) . . ?
C57 C56 C72 102.3(4) . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 C56 103.4(4) . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
C59 C58 C57 130.3(5) . . ?
C59 C58 C71 121.5(5) . . ?
C71 C58 C57 108.0(5) . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 C68 119.2(5) . . ?
C68 C59 C60 118.2(5) . . ?
C59 C60 C61 111.6(5) . . ?
C73 C60 C59 121.9(5) . . ?
C73 C60 C61 126.4(5) . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C60 C61 C62 109.7(5) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C63 C62 C61 121.6(7) . . ?
C63 C62 C67 120.1(7) . . ?
C67 C62 C61 118.2(6) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(7) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(8) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(8) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(7) . . ?
C67 C66 H66 118.8 . . ?
C62 C67 C68 118.7(6) . . ?
C66 C67 C62 117.2(6) . . ?
C66 C67 C68 124.1(6) . . ?
C59 C68 C67 117.2(5) . . ?
C69 C68 C59 119.3(5) . . ?
C69 C68 C67 123.5(5) . . ?
C68 C69 C70 119.9(5) . . ?
C68 C69 C77 123.7(5) . . ?
C70 C69 C77 116.4(5) . . ?
C69 C70 C85 120.1(5) . . ?
C71 C70 C69 119.6(5) . . ?
C71 C70 C85 120.2(5) . . ?
C58 C71 C70 120.3(5) . . ?
C58 C71 C72 111.7(5) . . ?
C70 C71 C72 128.0(5) . . ?
C56 C72 H72A 111.3 . . ?
C56 C72 H72B 111.3 . . ?
C71 C72 C56 102.4(4) . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C60 C73 H73 117.5 . . ?
C60 C73 C74 125.1(5) . . ?
C74 C73 H73 117.5 . . ?
O11 C74 C73 128.3(6) . . ?
O11 C74 O12 121.9(6) . . ?
O12 C74 C73 109.8(6) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
O12 C75 H75A 109.8 . . ?
O12 C75 H75B 109.8 . . ?
O12 C75 C76 109.5(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C69 121.7(5) . . ?
C82 C77 C69 120.2(5) . . ?
C82 C77 C78 118.1(5) . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.3(6) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.0(7) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 C81 118.5(6) . . ?
C79 C80 C83 122.1(10) . . ?
C79 C80 C83' 117.2(19) . . ?
C81 C80 C83 119.0(10) . . ?
C81 C80 C83' 121(2) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(7) . . ?
C82 C81 H81 119.9 . . ?
C77 C82 C81 121.0(6) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C80 C83 H83A 106.7 . . ?
C80 C83 H83B 106.7 . . ?
H83A C83 H83B 106.6 . . ?
C84 C83 C80 122.5(18) . . ?
C84 C83 H83A 106.7 . . ?
C84 C83 H83B 106.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C83' H83C 106.9 . . ?
C80 C83' H83D 106.9 . . ?
H83C C83' H83D 106.7 . . ?
C84' C83' C80 122(4) . . ?
C84' C83' H83C 106.9 . . ?
C84' C83' H83D 106.9 . . ?
C83' C84' H84D 119.9 . . ?
C83' C84' H84E 93.4 . . ?
C83' C84' H84F 113.7 . . ?
H84D C84' H84E 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C86 C85 C70 175.4(6) . . ?
C85 C86 C87 174.0(7) . . ?
C88 C87 C86 118.3(6) . . ?
C92 C87 C86 122.7(6) . . ?
C92 C87 C88 119.0(5) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.7(6) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 118.9 . . ?
C90 C89 C88 122.3(7) . . ?
C90 C89 H89 118.9 . . ?
C89 C90 C91 117.6(6) . . ?
C89 C90 C93 120.8(8) . . ?
C91 C90 C93 121.5(7) . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C92 121.5(7) . . ?
C92 C91 H91 119.3 . . ?
C87 C92 C91 119.9(7) . . ?
C87 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C90 C93 H93A 109.1 . . ?
C90 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 C90 112.3(7) . . ?
C94 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C4 O2 C2 117.8(5) . . ?
C5 O4 C6 120.1(5) . . ?
C27 O6 C28 120.1(6) . . ?
C51 O8 C49 119.1(6) . . ?
C52 O10 C53 120.4(5) . . ?
C74 O12 C75 117.4(5) . . ?
C2 C3A H3AA 112.6 . . ?
C2 C3A H3AB 103.9 . . ?
C2 C3A H3AC 111.7 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C49 C50A H50D 110.4 . . ?
C49 C50A H50E 111.6 . . ?
C49 C50A H50F 106.3 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C48A H48D 114.7 . . ?
C49 C48A H48E 108.1 . . ?
C49 C48A H48F 105.5 . . ?
H48D C48A H48E 109.4 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.454(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.475(10) . ?
C2 O2 1.484(6) . ?
C2 C3A 1.522(15) . ?
C2 C1A 1.526(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.525(7) . ?
C4 O1 1.187(6) . ?
C4 O2 1.298(7) . ?
C5 C9 1.513(8) . ?
C5 O3 1.187(6) . ?
C5 O4 1.304(7) . ?
C6 H6 0.9800 . ?
C6 C7 1.494(10) . ?
C6 C8 1.473(11) . ?
C6 O4 1.463(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.541(7) . ?
C9 C25 1.544(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.528(7) . ?
C11 C12 1.397(7) . ?
C11 C24 1.370(7) . ?
C12 C13 1.460(7) . ?
C12 C21 1.429(6) . ?
C13 C14 1.484(7) . ?
C13 C26 1.379(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.504(7) . ?
C15 C16 1.389(8) . ?
C15 C20 1.384(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(7) . ?
C20 C21 1.496(7) . ?
C21 C22 1.397(6) . ?
C22 C23 1.425(7) . ?
C22 C30 1.493(7) . ?
C23 C24 1.394(7) . ?
C23 C38 1.431(8) . ?
C24 C25 1.499(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.423(8) . ?
C27 O5 1.225(7) . ?
C27 O6 1.315(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.387(9) . ?
C28 O6 1.449(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.373(7) . ?
C30 C35 1.374(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(8) . ?
C33 C34 1.360(8) . ?
C33 C36 1.528(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(7) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.466(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.179(7) . ?
C39 C40 1.435(8) . ?
C40 C41 1.379(8) . ?
C40 C45 1.378(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(9) . ?
C43 C44 1.366(9) . ?
C43 C46 1.525(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(9) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.485(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.491(15) . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 C50 1.478(16) . ?
C49 O8 1.499(9) . ?
C49 C50A 1.50(2) . ?
C49 C48A 1.49(2) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.501(8) . ?
C51 O7 1.183(7) . ?
C51 O8 1.315(7) . ?
C52 C56 1.516(7) . ?
C52 O9 1.178(6) . ?
C52 O10 1.328(6) . ?
C53 H53 0.9800 . ?
C53 C54 1.502(9) . ?
C53 C55 1.493(10) . ?
C53 O10 1.459(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.546(7) . ?
C56 C72 1.549(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.534(7) . ?
C58 C59 1.377(7) . ?
C58 C71 1.382(6) . ?
C59 C60 1.486(6) . ?
C59 C68 1.422(7) . ?
C60 C61 1.487(7) . ?
C60 C73 1.344(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.498(8) . ?
C62 C63 1.388(8) . ?
C62 C67 1.409(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.381(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.389(8) . ?
C67 C68 1.479(7) . ?
C68 C69 1.403(7) . ?
C69 C70 1.409(7) . ?
C69 C77 1.504(7) . ?
C70 C71 1.387(7) . ?
C70 C85 1.431(7) . ?
C71 C72 1.493(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73 0.9300 . ?
C73 C74 1.462(7) . ?
C74 O11 1.208(6) . ?
C74 O12 1.334(6) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.489(9) . ?
C75 O12 1.472(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.375(7) . ?
C77 C82 1.371(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.384(8) . ?
C79 H79 0.9300 . ?
C79 C80 1.353(9) . ?
C80 C81 1.396(9) . ?
C80 C83 1.547(12) . ?
C80 C83' 1.56(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.389(8) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.22(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C83' H83C 0.9700 . ?
C83' H83D 0.9700 . ?
C83' C84' 1.23(3) . ?
C84' H84D 0.9602 . ?
C84' H84E 0.9600 . ?
C84' H84F 0.9600 . ?
C85 C86 1.210(7) . ?
C86 C87 1.430(7) . ?
C87 C88 1.390(8) . ?
C87 C92 1.355(8) . ?
C88 H88 0.9300 . ?
C88 C89 1.379(8) . ?
C89 H89 0.9300 . ?
C89 C90 1.345(8) . ?
C90 C91 1.381(9) . ?
C90 C93 1.533(8) . ?
C91 H91 0.9300 . ?
C91 C92 1.390(8) . ?
C92 H92 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.440(9) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C3A H3AA 0.9601 . ?
C3A H3AB 0.9599 . ?
C3A H3AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9603 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9601 . ?
C48A H48F 0.9601 . ?
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
C1 C2 O2 C4 135.2(7) . . . . ?
C3 C2 O2 C4 -100.3(9) . . . . ?
C4 C9 C10 C11 -144.9(5) . . . . ?
C4 C9 C25 C24 144.7(5) . . . . ?
C5 C9 C10 C11 94.6(5) . . . . ?
C5 C9 C25 C24 -95.0(5) . . . . ?
C7 C6 O4 C5 -113.9(7) . . . . ?
C8 C6 O4 C5 127.2(7) . . . . ?
C9 C4 O2 C2 -178.6(5) . . . . ?
C9 C5 O4 C6 179.7(6) . . . . ?
C9 C10 C11 C12 -163.1(5) . . . . ?
C9 C10 C11 C24 16.4(6) . . . . ?
C10 C9 C25 C24 23.8(5) . . . . ?
C10 C11 C12 C13 4.1(8) . . . . ?
C10 C11 C12 C21 179.0(5) . . . . ?
C10 C11 C24 C23 -179.0(5) . . . . ?
C10 C11 C24 C25 -1.2(6) . . . . ?
C11 C12 C13 C14 140.4(5) . . . . ?
C11 C12 C13 C26 -42.8(7) . . . . ?
C11 C12 C21 C20 178.3(4) . . . . ?
C11 C12 C21 C22 -0.2(7) . . . . ?
C11 C24 C25 C9 -14.5(6) . . . . ?
C12 C11 C24 C23 0.6(8) . . . . ?
C12 C11 C24 C25 178.4(5) . . . . ?
C12 C13 C14 C15 53.6(6) . . . . ?
C12 C13 C26 C27 178.0(5) . . . . ?
C12 C21 C22 C23 0.6(7) . . . . ?
C12 C21 C22 C30 -174.5(5) . . . . ?
C13 C12 C21 C20 -6.6(7) . . . . ?
C13 C12 C21 C22 175.0(5) . . . . ?
C13 C14 C15 C16 142.8(5) . . . . ?
C13 C14 C15 C20 -33.4(7) . . . . ?
C13 C26 C27 O5 4.8(11) . . . . ?
C13 C26 C27 O6 -175.5(5) . . . . ?
C14 C13 C26 C27 -5.7(9) . . . . ?
C14 C15 C16 C17 -175.6(6) . . . . ?
C14 C15 C20 C19 172.3(5) . . . . ?
C14 C15 C20 C21 -6.8(7) . . . . ?
C15 C16 C17 C18 3.9(10) . . . . ?
C15 C20 C21 C12 28.2(7) . . . . ?
C15 C20 C21 C22 -153.4(5) . . . . ?
C16 C15 C20 C19 -3.9(8) . . . . ?
C16 C15 C20 C21 177.0(5) . . . . ?
C16 C17 C18 C19 -4.9(10) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C19 C20 C15 3.0(8) . . . . ?
C18 C19 C20 C21 -178.0(5) . . . . ?
C19 C20 C21 C12 -150.9(5) . . . . ?
C19 C20 C21 C22 27.5(8) . . . . ?
C20 C15 C16 C17 0.6(9) . . . . ?
C20 C21 C22 C23 -177.7(4) . . . . ?
C20 C21 C22 C30 7.2(8) . . . . ?
C21 C12 C13 C14 -34.5(6) . . . . ?
C21 C12 C13 C26 142.3(5) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C21 C22 C23 C38 -178.3(5) . . . . ?
C21 C22 C30 C31 -116.5(6) . . . . ?
C21 C22 C30 C35 69.0(7) . . . . ?
C22 C23 C24 C11 -0.1(8) . . . . ?
C22 C23 C24 C25 -177.6(5) . . . . ?
C22 C30 C31 C32 -174.1(5) . . . . ?
C22 C30 C35 C34 173.8(5) . . . . ?
C23 C22 C30 C31 68.1(6) . . . . ?
C23 C22 C30 C35 -106.4(6) . . . . ?
C23 C24 C25 C9 163.2(5) . . . . ?
C24 C11 C12 C13 -175.4(5) . . . . ?
C24 C11 C12 C21 -0.4(7) . . . . ?
C25 C9 C10 C11 -24.4(5) . . . . ?
C26 C13 C14 C15 -123.0(6) . . . . ?
C26 C27 O6 C28 -177.7(6) . . . . ?
C29 C28 O6 C27 -179.0(7) . . . . ?
C30 C22 C23 C24 175.0(5) . . . . ?
C30 C22 C23 C38 -2.8(7) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?
C31 C30 C35 C34 -0.9(8) . . . . ?
C31 C32 C33 C34 1.3(9) . . . . ?
C31 C32 C33 C36 -179.8(6) . . . . ?
C32 C33 C34 C35 -1.6(10) . . . . ?
C32 C33 C36 C37 -73.6(10) . . . . ?
C33 C34 C35 C30 1.4(10) . . . . ?
C34 C33 C36 C37 105.3(9) . . . . ?
C35 C30 C31 C32 0.6(8) . . . . ?
C36 C33 C34 C35 179.5(6) . . . . ?
C38 C23 C24 C11 177.8(5) . . . . ?
C38 C23 C24 C25 0.3(8) . . . . ?
C39 C40 C41 C42 -178.6(6) . . . . ?
C39 C40 C45 C44 177.1(7) . . . . ?
C40 C41 C42 C43 0.9(10) . . . . ?
C41 C40 C45 C44 -2.8(10) . . . . ?
C41 C42 C43 C44 -1.6(11) . . . . ?
C41 C42 C43 C46 177.4(7) . . . . ?
C42 C43 C44 C45 0.0(12) . . . . ?
C42 C43 C46 C47 -93.8(10) . . . . ?
C43 C44 C45 C40 2.2(12) . . . . ?
C44 C43 C46 C47 85.2(10) . . . . ?
C45 C40 C41 C42 1.3(9) . . . . ?
C46 C43 C44 C45 -179.0(7) . . . . ?
C48 C49 O8 C51 -85.1(10) . . . . ?
C50 C49 O8 C51 151.9(10) . . . . ?
C51 C56 C57 C58 150.7(5) . . . . ?
C51 C56 C72 C71 -151.7(5) . . . . ?
C52 C56 C57 C58 -86.3(5) . . . . ?
C52 C56 C72 C71 85.4(5) . . . . ?
C54 C53 O10 C52 135.0(6) . . . . ?
C55 C53 O10 C52 -101.3(7) . . . . ?
C56 C51 O8 C49 171.7(7) . . . . ?
C56 C52 O10 C53 179.6(6) . . . . ?
C56 C57 C58 C59 157.2(5) . . . . ?
C56 C57 C58 C71 -18.6(5) . . . . ?
C57 C56 C72 C71 -33.5(5) . . . . ?
C57 C58 C59 C60 -1.4(9) . . . . ?
C57 C58 C59 C68 -177.1(5) . . . . ?
C57 C58 C71 C70 174.2(5) . . . . ?
C57 C58 C71 C72 -3.4(6) . . . . ?
C58 C59 C60 C61 -139.9(5) . . . . ?
C58 C59 C60 C73 42.2(8) . . . . ?
C58 C59 C68 C67 -177.9(5) . . . . ?
C58 C59 C68 C69 3.7(7) . . . . ?
C58 C71 C72 C56 23.8(6) . . . . ?
C59 C58 C71 C70 -1.9(8) . . . . ?
C59 C58 C71 C72 -179.5(5) . . . . ?
C59 C60 C61 C62 -56.6(6) . . . . ?
C59 C60 C73 C74 -179.8(5) . . . . ?
C59 C68 C69 C70 -1.8(7) . . . . ?
C59 C68 C69 C77 174.9(5) . . . . ?
C60 C59 C68 C67 6.2(7) . . . . ?
C60 C59 C68 C69 -172.2(5) . . . . ?
C60 C61 C62 C63 -138.6(6) . . . . ?
C60 C61 C62 C67 37.7(7) . . . . ?
C60 C73 C74 O11 -9.4(10) . . . . ?
C60 C73 C74 O12 172.2(5) . . . . ?
C61 C60 C73 C74 2.7(9) . . . . ?
C61 C62 C63 C64 176.1(7) . . . . ?
C61 C62 C67 C66 -174.8(5) . . . . ?
C61 C62 C67 C68 3.7(8) . . . . ?
C62 C63 C64 C65 -1.8(12) . . . . ?
C62 C67 C68 C59 -27.0(7) . . . . ?
C62 C67 C68 C69 151.3(5) . . . . ?
C63 C62 C67 C66 1.6(9) . . . . ?
C63 C62 C67 C68 -179.9(5) . . . . ?
C63 C64 C65 C66 2.2(12) . . . . ?
C64 C65 C66 C67 -0.7(11) . . . . ?
C65 C66 C67 C62 -1.2(9) . . . . ?
C65 C66 C67 C68 -179.6(6) . . . . ?
C66 C67 C68 C59 151.4(5) . . . . ?
C66 C67 C68 C69 -30.3(8) . . . . ?
C67 C62 C63 C64 -0.1(10) . . . . ?
C67 C68 C69 C70 180.0(5) . . . . ?
C67 C68 C69 C77 -3.4(8) . . . . ?
C68 C59 C60 C61 35.9(6) . . . . ?
C68 C59 C60 C73 -142.0(5) . . . . ?
C68 C69 C70 C71 -2.0(7) . . . . ?
C68 C69 C70 C85 173.6(5) . . . . ?
C68 C69 C77 C78 -69.1(7) . . . . ?
C68 C69 C77 C82 113.2(6) . . . . ?
C69 C70 C71 C58 3.9(8) . . . . ?
C69 C70 C71 C72 -178.9(5) . . . . ?
C69 C77 C78 C79 -176.9(6) . . . . ?
C69 C77 C82 C81 177.9(6) . . . . ?
C70 C69 C77 C78 107.7(6) . . . . ?
C70 C69 C77 C82 -70.0(7) . . . . ?
C70 C71 C72 C56 -153.6(5) . . . . ?
C71 C58 C59 C60 173.8(5) . . . . ?
C71 C58 C59 C68 -1.9(8) . . . . ?
C72 C56 C57 C58 31.9(5) . . . . ?
C73 C60 C61 C62 121.1(6) . . . . ?
C73 C74 O12 C75 175.7(5) . . . . ?
C76 C75 O12 C74 87.4(7) . . . . ?
C77 C69 C70 C71 -178.9(5) . . . . ?
C77 C69 C70 C85 -3.3(7) . . . . ?
C77 C78 C79 C80 -1.6(11) . . . . ?
C78 C77 C82 C81 0.1(9) . . . . ?
C78 C79 C80 C81 1.3(12) . . . . ?
C78 C79 C80 C83 174.2(14) . . . . ?
C78 C79 C80 C83' -158(2) . . . . ?
C79 C80 C81 C82 -0.3(12) . . . . ?
C79 C80 C83 C84 -107(2) . . . . ?
C79 C80 C83' C84' -175(4) . . . . ?
C80 C81 C82 C77 -0.4(10) . . . . ?
C81 C80 C83 C84 66(2) . . . . ?
C81 C80 C83' C84' 26(6) . . . . ?
C82 C77 C78 C79 0.9(9) . . . . ?
C83 C80 C81 C82 -173.4(13) . . . . ?
C83' C80 C81 C82 158.7(19) . . . . ?
C85 C70 C71 C58 -171.7(5) . . . . ?
C85 C70 C71 C72 5.5(8) . . . . ?
C86 C87 C88 C89 178.1(5) . . . . ?
C86 C87 C92 C91 -177.2(6) . . . . ?
C87 C88 C89 C90 0.6(10) . . . . ?
C88 C87 C92 C91 3.3(9) . . . . ?
C88 C89 C90 C91 0.3(11) . . . . ?
C88 C89 C90 C93 178.9(6) . . . . ?
C89 C90 C91 C92 0.5(11) . . . . ?
C89 C90 C93 C94 111.8(9) . . . . ?
C90 C91 C92 C87 -2.4(10) . . . . ?
C91 C90 C93 C94 -69.6(10) . . . . ?
C92 C87 C88 C89 -2.4(9) . . . . ?
C93 C90 C91 C92 -178.0(6) . . . . ?
O1 C4 C9 C5 125.4(7) . . . . ?
O1 C4 C9 C10 3.8(8) . . . . ?
O1 C4 C9 C25 -113.0(7) . . . . ?
O1 C4 O2 C2 -1.5(10) . . . . ?
O2 C4 C9 C5 -57.4(6) . . . . ?
O2 C4 C9 C10 -179.0(5) . . . . ?
O2 C4 C9 C25 64.2(6) . . . . ?
O3 C5 C9 C4 124.6(7) . . . . ?
O3 C5 C9 C10 -112.9(7) . . . . ?
O3 C5 C9 C25 2.7(8) . . . . ?
O3 C5 O4 C6 -0.1(10) . . . . ?
O4 C5 C9 C4 -55.2(6) . . . . ?
O4 C5 C9 C10 67.3(6) . . . . ?
O4 C5 C9 C25 -177.2(5) . . . . ?
O5 C27 O6 C28 2.0(10) . . . . ?
O7 C51 C56 C52 167.8(7) . . . . ?
O7 C51 C56 C57 -68.4(8) . . . . ?
O7 C51 C56 C72 44.8(9) . . . . ?
O7 C51 O8 C49 -12.2(11) . . . . ?
O8 C51 C56 C52 -16.3(7) . . . . ?
O8 C51 C56 C57 107.6(6) . . . . ?
O8 C51 C56 C72 -139.3(5) . . . . ?
O9 C52 C56 C51 104.3(7) . . . . ?
O9 C52 C56 C57 -18.9(8) . . . . ?
O9 C52 C56 C72 -132.0(6) . . . . ?
O9 C52 O10 C53 -1.6(10) . . . . ?
O10 C52 C56 C51 -76.9(6) . . . . ?
O10 C52 C56 C57 159.9(4) . . . . ?
O10 C52 C56 C72 46.8(6) . . . . ?
O11 C74 O12 C75 -2.8(9) . . . . ?
C3A C2 O2 C4 -49(2) . . . . ?
C1A C2 O2 C4 -157(2) . . . . ?
C50A C49 O8 C51 98(3) . . . . ?
C48A C49 O8 C51 -160(3) . . . . ?
