#------------------------------------------------------------------------------
#$Date: 2020-02-11 02:21:35 +0200 (Tue, 11 Feb 2020) $
#$Revision: 248009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/78/4037898.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_4037898
loop_
_publ_author_name
'Wagner, Philippe'
'Rominger, Frank'
'Oeser, Thomas'
'Mastalerz, Michael'
_publ_section_title
;
 Solvent Controlled Racemic Resolution of C3-Symmetric
 Trihydroxytribenzotriquinacenes.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03410
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C63 H74 Cl2 O12'
_chemical_formula_weight         1094.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0731(5)
_cell_length_b                   42.4808(13)
_cell_length_c                   7.1555(2)
_cell_measurement_reflns_used    21224
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.83
_cell_measurement_theta_min      2.54
_cell_volume                     5797.7(3)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)'
_computing_data_reduction        'X-Area Integrate 1.73.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            19062
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.463
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  1.488
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       brick
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
; 
 Flack x determined using 2140 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.243(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+1.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.719
_reflns_number_gt                7010
_reflns_number_total             9322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03410_si_002.cif
_cod_data_source_block           phw18
_cod_database_code               4037898
_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_min   0.845
_shelx_estimated_absorpt_t_max   0.945
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.7273(2) 0.41853(9) -0.0594(5) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.72436(19) 0.35931(8) -0.0037(5) 0.0273(8) Uani 1 1 d . . . . .
C3 C 0.84165(19) 0.38791(8) -0.0282(5) 0.0267(8) Uani 1 1 d . . . . .
C4 C 0.7642(2) 0.38634(9) -0.1157(5) 0.0280(8) Uani 1 1 d . . . . .
C5 C 0.7629(2) 0.38099(10) -0.3273(5) 0.0370(10) Uani 1 1 d . . . . .
H5A H 0.787790 0.361461 -0.357243 0.055 Uiso 1 1 calc R U . . .
H5B H 0.785753 0.398707 -0.390338 0.055 Uiso 1 1 calc R U . . .
H5C H 0.714140 0.379383 -0.369817 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6727(2) 0.40893(9) 0.0848(5) 0.0302(9) Uani 1 1 d . . . . .
C12 C 0.6698(2) 0.37691(9) 0.1104(5) 0.0287(9) Uani 1 1 d . . . . .
C13 C 0.6230(2) 0.36406(10) 0.2403(6) 0.0338(9) Uani 1 1 d . . . . .
H13 H 0.619880 0.341935 0.257673 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5818(2) 0.38431(10) 0.3423(6) 0.0356(9) Uani 1 1 d . . . . .
C15 C 0.5844(2) 0.41625(10) 0.3208(6) 0.0411(10) Uani 1 1 d . . . . .
H15 H 0.555194 0.429570 0.393792 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6303(2) 0.42891(10) 0.1904(6) 0.0399(10) Uani 1 1 d . . . . .
H16 H 0.632894 0.451057 0.173198 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7791(2) 0.34594(8) 0.1265(5) 0.0277(8) Uani 1 1 d . . . . .
C22 C 0.84253(19) 0.36166(8) 0.1170(5) 0.0270(8) Uani 1 1 d . . . . .
C23 C 0.8987(2) 0.35255(9) 0.2329(5) 0.0298(9) Uani 1 1 d . . . . .
H23 H 0.942610 0.363046 0.227843 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8874(2) 0.32787(9) 0.3538(5) 0.0311(9) Uani 1 1 d . . . . .
C25 C 0.8247(2) 0.31175(9) 0.3618(5) 0.0327(9) Uani 1 1 d . . . . .
H25 H 0.819227 0.294519 0.445101 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7703(2) 0.32080(9) 0.2484(5) 0.0321(9) Uani 1 1 d . . . . .
H26 H 0.726862 0.309924 0.253270 0.038 Uiso 1 1 calc R U . . .
C31 C 0.84565(19) 0.42018(8) 0.0612(5) 0.0272(8) Uani 1 1 d . . . . .
C32 C 0.78466(19) 0.43734(9) 0.0366(5) 0.0275(8) Uani 1 1 d . . . . .
C33 C 0.7806(2) 0.46821(9) 0.0995(5) 0.0316(9) Uani 1 1 d . . . . .
H33 H 0.739007 0.480181 0.083277 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8385(2) 0.48106(8) 0.1860(6) 0.0328(9) Uani 1 1 d . . . . .
C35 C 0.8994(2) 0.46438(9) 0.2162(6) 0.0377(10) Uani 1 1 d . . . . .
H35 H 0.938018 0.473691 0.279134 0.045 Uiso 1 1 calc R U . . .
C36 C 0.9027(2) 0.43354(9) 0.1518(6) 0.0353(9) Uani 1 1 d . . . . .
H36 H 0.944192 0.421557 0.169877 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6905(2) 0.43830(10) -0.2133(6) 0.0368(10) Uani 1 1 d . . . . .
H41A H 0.659267 0.423987 -0.283788 0.044 Uiso 1 1 calc R U . . .
H41B H 0.660207 0.453910 -0.149918 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7354(2) 0.45608(10) -0.3556(7) 0.0457(11) Uani 1 1 d . . . . .
H42A H 0.744505 0.442346 -0.464725 0.055 Uiso 1 1 calc R U . . .
H42B H 0.781140 0.461478 -0.298346 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6990(3) 0.48623(12) -0.4208(8) 0.0666(16) Uani 1 1 d . . . . .
H43A H 0.727191 0.496287 -0.518516 0.100 Uiso 1 1 calc R U . . .
H43B H 0.693908 0.500677 -0.314874 0.100 Uiso 1 1 calc R U . . .
H43C H 0.652581 0.481045 -0.470763 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6882(2) 0.33284(9) -0.1179(6) 0.0335(9) Uani 1 1 d . . . . .
H44A H 0.651483 0.323200 -0.038675 0.040 Uiso 1 1 calc R U . . .
H44B H 0.664435 0.342615 -0.226356 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7357(2) 0.30663(10) -0.1902(6) 0.0396(10) Uani 1 1 d . . . . .
H45A H 0.753921 0.294314 -0.083283 0.047 Uiso 1 1 calc R U . . .
H45B H 0.776173 0.316000 -0.256579 0.047 Uiso 1 1 calc R U . . .
C46 C 0.6961(2) 0.28480(10) -0.3226(6) 0.0460(11) Uani 1 1 d . . . . .
H46A H 0.726904 0.267480 -0.360800 0.069 Uiso 1 1 calc R U . . .
H46B H 0.681232 0.296629 -0.433271 0.069 Uiso 1 1 calc R U . . .
H46C H 0.654835 0.276255 -0.258804 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9039(2) 0.38351(9) -0.1648(6) 0.0352(9) Uani 1 1 d . . . . .
H47A H 0.946801 0.379986 -0.089800 0.042 Uiso 1 1 calc R U . . .
H47B H 0.895414 0.364118 -0.238171 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9185(2) 0.41040(11) -0.3022(6) 0.0485(12) Uani 1 1 d . . . . .
H48A H 0.887835 0.407763 -0.412654 0.058 Uiso 1 1 calc R U . . .
H48B H 0.905814 0.430569 -0.241671 0.058 Uiso 1 1 calc R U . . .
C49 C 0.9917(3) 0.41230(13) -0.3658(9) 0.0726(16) Uani 1 1 d . . . . .
H49A H 0.995976 0.428737 -0.461206 0.109 Uiso 1 1 calc R U . . .
H49B H 1.005870 0.392011 -0.418959 0.109 Uiso 1 1 calc R U . . .
H49C H 1.022096 0.417416 -0.259577 0.109 Uiso 1 1 calc R U . . .
C50 C 0.4701(2) 0.37415(10) 0.4801(6) 0.0359(10) Uani 1 1 d . . . . .
O50 O 0.43919(16) 0.38709(8) 0.3585(4) 0.0538(8) Uani 1 1 d . . . . .
O51 O 0.54089(15) 0.37111(7) 0.4881(4) 0.0414(7) Uani 1 1 d . . . . .
C51 C 0.43953(19) 0.35789(9) 0.6474(5) 0.0311(9) Uani 1 1 d . . . . .
C52 C 0.4662(2) 0.36695(11) 0.8416(6) 0.0436(11) Uani 1 1 d . . . . .
H52A H 0.449848 0.388183 0.878446 0.052 Uiso 1 1 calc R U . . .
H52B H 0.517979 0.366177 0.848231 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4324(3) 0.34116(11) 0.9632(6) 0.0476(11) Uani 1 1 d . . . . .
H53A H 0.399832 0.350445 1.055678 0.057 Uiso 1 1 calc R U . . .
H53B H 0.468686 0.328892 1.030277 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3925(2) 0.32015(10) 0.8220(6) 0.0379(10) Uani 1 1 d . . . . .
C55 C 0.3341(2) 0.34109(10) 0.7517(6) 0.0375(9) Uani 1 1 d . . . . .
O55 O 0.27185(15) 0.33988(7) 0.7736(4) 0.0498(8) Uani 1 1 d . . . . .
O56 O 0.36399(14) 0.36463(6) 0.6480(4) 0.0383(7) Uani 1 1 d . . . . .
C56 C 0.4405(2) 0.32120(9) 0.6474(5) 0.0334(9) Uani 1 1 d . . . . .
C57 C 0.5126(2) 0.30640(10) 0.6772(6) 0.0424(10) Uani 1 1 d . . . . .
H57A H 0.507664 0.283533 0.689723 0.064 Uiso 1 1 calc R U . . .
H57B H 0.533773 0.314992 0.791186 0.064 Uiso 1 1 calc R U . . .
H57C H 0.542770 0.311173 0.569984 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4069(2) 0.30697(11) 0.4726(6) 0.0440(11) Uani 1 1 d . . . . .
H58A H 0.401486 0.284205 0.489596 0.066 Uiso 1 1 calc R U . . .
H58B H 0.437002 0.311013 0.364185 0.066 Uiso 1 1 calc R U . . .
H58C H 0.360849 0.316554 0.452129 0.066 Uiso 1 1 calc R U . . .
C59 C 0.3684(3) 0.28866(11) 0.8964(7) 0.0543(13) Uani 1 1 d . . . . .
H59A H 0.345278 0.276835 0.796283 0.081 Uiso 1 1 calc R U . . .
H59B H 0.335386 0.291962 0.999406 0.081 Uiso 1 1 calc R U . . .
H59C H 0.409035 0.276758 0.941673 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9623(2) 0.28999(9) 0.4918(6) 0.0331(9) Uani 1 1 d . . . . .
O60 O 0.94787(16) 0.27082(7) 0.3757(4) 0.0446(7) Uani 1 1 d . . . . .
O61 O 0.94092(14) 0.32035(6) 0.4851(4) 0.0357(6) Uani 1 1 d . . . . .
C61 C 1.0048(2) 0.28378(8) 0.6649(5) 0.0315(9) Uani 1 1 d . . . . .
C62 C 0.9703(2) 0.29075(11) 0.8550(6) 0.0420(11) Uani 1 1 d . . . . .
H62A H 0.931716 0.275868 0.882027 0.050 Uiso 1 1 calc R U . . .
H62B H 0.952330 0.312584 0.861078 0.050 Uiso 1 1 calc R U . . .
C63 C 1.0328(2) 0.28586(11) 0.9889(6) 0.0434(11) Uani 1 1 d . . . . .
H63A H 1.023319 0.268444 1.077307 0.052 Uiso 1 1 calc R U . . .
H63B H 1.042656 0.305268 1.060727 0.052 Uiso 1 1 calc R U . . .
C64 C 1.0949(2) 0.27759(10) 0.8571(6) 0.0371(10) Uani 1 1 d . . . . .
C65 C 1.0753(2) 0.24585(10) 0.7838(6) 0.0397(10) Uani 1 1 d . . . . .
O65 O 1.09836(18) 0.22005(7) 0.8127(5) 0.0599(9) Uani 1 1 d . . . . .
O66 O 1.01869(15) 0.25005(6) 0.6667(4) 0.0426(7) Uani 1 1 d . . . . .
C66 C 1.0787(2) 0.29814(9) 0.6826(5) 0.0318(9) Uani 1 1 d . . . . .
C67 C 1.0809(2) 0.33349(9) 0.7208(6) 0.0435(11) Uani 1 1 d . . . . .
H67A H 1.129382 0.339992 0.743973 0.065 Uiso 1 1 calc R U . . .
H67B H 1.052125 0.338301 0.830645 0.065 Uiso 1 1 calc R U . . .
H67C H 1.062474 0.344858 0.612143 0.065 Uiso 1 1 calc R U . . .
C68 C 1.1252(2) 0.29061(12) 0.5155(6) 0.0483(11) Uani 1 1 d . . . . .
H68A H 1.173624 0.296659 0.543483 0.072 Uiso 1 1 calc R U . . .
H68B H 1.108642 0.302330 0.406063 0.072 Uiso 1 1 calc R U . . .
H68C H 1.123158 0.267979 0.489332 0.072 Uiso 1 1 calc R U . . .
C69 C 1.1670(3) 0.27920(12) 0.9440(7) 0.0533(13) Uani 1 1 d . . . . .
H69A H 1.202555 0.274945 0.848390 0.080 Uiso 1 1 calc R U . . .
H69B H 1.170668 0.263464 1.043710 0.080 Uiso 1 1 calc R U . . .
H69C H 1.174619 0.300242 0.996442 0.080 Uiso 1 1 calc R U . . .
C70 C 0.8746(2) 0.53486(9) 0.2039(6) 0.0344(9) Uani 1 1 d . . . . .
O70 O 0.92627(19) 0.53063(7) 0.1124(5) 0.0635(10) Uani 1 1 d . . . . .
O71 O 0.82937(14) 0.51213(6) 0.2553(4) 0.0376(7) Uani 1 1 d . . . . .
C71 C 0.84962(19) 0.56602(8) 0.2739(5) 0.0268(8) Uani 1 1 d . . . . .
C72 C 0.8289(2) 0.56885(9) 0.4794(5) 0.0323(9) Uani 1 1 d . . . . .
H72A H 0.870408 0.567727 0.562268 0.039 Uiso 1 1 calc R U . . .
H72B H 0.794996 0.552307 0.515770 0.039 Uiso 1 1 calc R U . . .
C73 C 0.7951(2) 0.60180(9) 0.4835(5) 0.0350(9) Uani 1 1 d . . . . .
H73A H 0.821573 0.616122 0.566876 0.042 Uiso 1 1 calc R U . . .
H73B H 0.745927 0.600630 0.527019 0.042 Uiso 1 1 calc R U . . .
C74 C 0.7988(2) 0.61318(9) 0.2782(5) 0.0329(9) Uani 1 1 d . . . . .
C75 C 0.8766(2) 0.61757(10) 0.2452(6) 0.0359(9) Uani 1 1 d . . . . .
O75 O 0.91109(17) 0.64081(7) 0.2250(5) 0.0504(8) Uani 1 1 d . . . . .
O76 O 0.90648(13) 0.58837(6) 0.2456(4) 0.0352(6) Uani 1 1 d . . . . .
C76 C 0.7877(2) 0.58195(9) 0.1667(5) 0.0317(9) Uani 1 1 d . . . . .
C77 C 0.7160(2) 0.56701(11) 0.1978(7) 0.0465(11) Uani 1 1 d . . . . .
H77A H 0.679489 0.581000 0.149071 0.070 Uiso 1 1 calc R U . . .
H77B H 0.708601 0.563655 0.331815 0.070 Uiso 1 1 calc R U . . .
H77C H 0.713914 0.546759 0.132422 0.070 Uiso 1 1 calc R U . . .
C78 C 0.8021(3) 0.58517(11) -0.0420(6) 0.0478(12) Uani 1 1 d . . . . .
H78A H 0.766940 0.599064 -0.098329 0.072 Uiso 1 1 calc R U . . .
H78B H 0.799687 0.564382 -0.101058 0.072 Uiso 1 1 calc R U . . .
H78C H 0.848916 0.594123 -0.060729 0.072 Uiso 1 1 calc R U . . .
C79 C 0.7545(2) 0.64158(10) 0.2330(7) 0.0466(11) Uani 1 1 d . . . . .
H79A H 0.761758 0.647549 0.102092 0.070 Uiso 1 1 calc R U . . .
H79B H 0.768106 0.659124 0.314251 0.070 Uiso 1 1 calc R U . . .
H79C H 0.704979 0.636537 0.253221 0.070 Uiso 1 1 calc R U . . .
C81 C 1.000000 0.500000 -0.2048(9) 0.062(2) Uani 1 2 d DS T P . .
H81A H 0.997144 0.481212 -0.123279 0.075 Uiso 0.5 1 calc R U P . .
H81B H 1.002856 0.518786 -0.123267 0.075 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.92378(9) 0.50234(4) -0.3402(2) 0.0841(5) Uani 1 1 d D . . . .
C82 C 0.5282(15) 0.5310(7) 0.050(4) 0.25(2) Uani 0.5 1 d D . P A -1
H82A H 0.505111 0.550949 0.086085 0.297 Uiso 0.5 1 calc R U P A -1
H82B H 0.575927 0.529465 0.104119 0.297 Uiso 0.5 1 calc R U P A -1
Cl3 Cl 0.524(2) 0.5222(7) -0.195(3) 0.67(4) Uani 0.5 1 d D . P A -1
Cl4 Cl 0.4739(17) 0.4958(7) 0.087(6) 1.10(5) Uani 0.5 1 d D . P A -1
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'
Cl Cl 0.3639 0.7018 '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
C32 C1 C11 109.1(3) . .
C32 C1 C41 111.2(3) . .
C11 C1 C41 108.5(3) . .
C32 C1 C4 104.4(3) . .
C11 C1 C4 104.1(3) . .
C41 C1 C4 119.1(3) . .
C21 C2 C12 109.1(3) . .
C21 C2 C44 111.1(3) . .
C12 C2 C44 109.6(3) . .
C21 C2 C4 104.5(3) . .
C12 C2 C4 104.0(3) . .
C44 C2 C4 118.0(3) . .
C31 C3 C22 111.9(3) . .
C31 C3 C47 109.7(3) . .
C22 C3 C47 109.5(3) . .
C31 C3 C4 104.4(3) . .
C22 C3 C4 104.2(3) . .
C47 C3 C4 117.0(3) . .
C5 C4 C1 111.7(3) . .
C5 C4 C2 112.5(3) . .
C1 C4 C2 106.3(3) . .
C5 C4 C3 114.0(3) . .
C1 C4 C3 105.8(3) . .
C2 C4 C3 105.8(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C12 C11 C16 120.5(4) . .
C12 C11 C1 112.5(3) . .
C16 C11 C1 126.9(3) . .
C11 C12 C13 120.0(4) . .
C11 C12 C2 112.8(3) . .
C13 C12 C2 127.0(3) . .
C14 C13 C12 118.3(4) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C15 C14 C13 122.7(4) . .
C15 C14 O51 119.7(4) . .
C13 C14 O51 117.2(3) . .
C14 C15 C16 118.9(4) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C11 119.6(4) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
C22 C21 C26 120.5(3) . .
C22 C21 C2 113.1(3) . .
C26 C21 C2 126.4(3) . .
C21 C22 C23 120.2(3) . .
C21 C22 C3 112.1(3) . .
C23 C22 C3 127.6(3) . .
C24 C23 C22 117.4(3) . .
C24 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C23 C24 C25 122.7(4) . .
C23 C24 O61 118.3(3) . .
C25 C24 O61 118.9(3) . .
C26 C25 C24 119.5(4) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C21 119.7(4) . .
C25 C26 H26 120.1 . .
C21 C26 H26 120.1 . .
C32 C31 C36 120.2(3) . .
C32 C31 C3 112.4(3) . .
C36 C31 C3 127.4(3) . .
C31 C32 C33 120.2(3) . .
C31 C32 C1 112.7(3) . .
C33 C32 C1 127.1(3) . .
C34 C33 C32 118.4(4) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C35 C34 C33 122.8(4) . .
C35 C34 O71 121.8(4) . .
C33 C34 O71 115.3(3) . .
C34 C35 C36 118.1(4) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C31 C36 C35 120.3(4) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C42 C41 C1 119.1(3) . .
C42 C41 H41A 107.5 . .
C1 C41 H41A 107.5 . .
C42 C41 H41B 107.5 . .
C1 C41 H41B 107.5 . .
H41A C41 H41B 107.0 . .
C41 C42 C43 111.2(4) . .
C41 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C2 116.3(3) . .
C45 C44 H44A 108.2 . .
C2 C44 H44A 108.2 . .
C45 C44 H44B 108.2 . .
C2 C44 H44B 108.2 . .
H44A C44 H44B 107.4 . .
C44 C45 C46 111.1(3) . .
C44 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
C44 C45 H45B 109.4 . .
C46 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C3 117.0(3) . .
C48 C47 H47A 108.0 . .
C3 C47 H47A 108.0 . .
C48 C47 H47B 108.0 . .
C3 C47 H47B 108.0 . .
H47A C47 H47B 107.3 . .
C49 C48 C47 114.3(4) . .
C49 C48 H48A 108.7 . .
C47 C48 H48A 108.7 . .
C49 C48 H48B 108.7 . .
C47 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O50 C50 O51 124.7(4) . .
O50 C50 C51 127.3(4) . .
O51 C50 C51 108.0(3) . .
C50 O51 C14 118.6(3) . .
O56 C51 C50 107.1(3) . .
O56 C51 C52 105.9(3) . .
C50 C51 C52 118.7(3) . .
O56 C51 C56 101.9(3) . .
C50 C51 C56 117.1(3) . .
C52 C51 C56 104.3(3) . .
C51 C52 C53 101.3(3) . .
C51 C52 H52A 111.5 . .
C53 C52 H52A 111.5 . .
C51 C52 H52B 111.5 . .
C53 C52 H52B 111.5 . .
H52A C52 H52B 109.3 . .
C52 C53 C54 104.3(3) . .
C52 C53 H53A 110.9 . .
C54 C53 H53A 110.9 . .
C52 C53 H53B 110.9 . .
C54 C53 H53B 110.9 . .
H53A C53 H53B 108.9 . .
C55 C54 C59 114.5(4) . .
C55 C54 C53 103.9(3) . .
C59 C54 C53 115.5(4) . .
C55 C54 C56 98.6(3) . .
C59 C54 C56 119.3(4) . .
C53 C54 C56 102.6(3) . .
O55 C55 O56 120.9(4) . .
O55 C55 C54 131.4(4) . .
O56 C55 C54 107.7(3) . .
C55 O56 C51 105.5(3) . .
C57 C56 C58 109.2(3) . .
C57 C56 C54 114.0(3) . .
C58 C56 C54 113.6(3) . .
C57 C56 C51 115.0(3) . .
C58 C56 C51 113.0(3) . .
C54 C56 C51 91.3(3) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O60 C60 O61 123.8(4) . .
O60 C60 C61 125.2(4) . .
O61 C60 C61 111.0(3) . .
C60 O61 C24 116.9(3) . .
O66 C61 C60 106.1(3) . .
O66 C61 C62 105.0(3) . .
C60 C61 C62 117.7(3) . .
O66 C61 C66 102.8(3) . .
C60 C61 C66 119.4(3) . .
C62 C61 C66 104.0(3) . .
C61 C62 C63 101.2(3) . .
C61 C62 H62A 111.5 . .
C63 C62 H62A 111.5 . .
C61 C62 H62B 111.5 . .
C63 C62 H62B 111.5 . .
H62A C62 H62B 109.4 . .
C62 C63 C64 104.0(3) . .
C62 C63 H63A 111.0 . .
C64 C63 H63A 111.0 . .
C62 C63 H63B 111.0 . .
C64 C63 H63B 111.0 . .
H63A C63 H63B 109.0 . .
C65 C64 C69 114.4(4) . .
C65 C64 C66 100.1(3) . .
C69 C64 C66 119.1(4) . .
C65 C64 C63 103.0(3) . .
C69 C64 C63 115.7(4) . .
C66 C64 C63 102.0(3) . .
O65 C65 O66 120.8(4) . .
O65 C65 C64 132.2(4) . .
O66 C65 C64 107.0(3) . .
C65 O66 C61 106.0(3) . .
C68 C66 C67 109.3(3) . .
C68 C66 C61 112.6(3) . .
C67 C66 C61 115.4(3) . .
C68 C66 C64 113.4(3) . .
C67 C66 C64 113.8(3) . .
C61 C66 C64 91.5(3) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O70 C70 O71 124.7(4) . .
O70 C70 C71 125.4(4) . .
O71 C70 C71 109.8(3) . .
C70 O71 C34 119.5(3) . .
O76 C71 C70 107.0(3) . .
O76 C71 C72 106.0(3) . .
C70 C71 C72 118.4(3) . .
O76 C71 C76 102.3(3) . .
C70 C71 C76 117.4(3) . .
C72 C71 C76 104.1(3) . .
C71 C72 C73 101.4(3) . .
C71 C72 H72A 111.5 . .
C73 C72 H72A 111.5 . .
C71 C72 H72B 111.5 . .
C73 C72 H72B 111.5 . .
H72A C72 H72B 109.3 . .
C72 C73 C74 104.3(3) . .
C72 C73 H73A 110.9 . .
C74 C73 H73A 110.9 . .
C72 C73 H73B 110.9 . .
C74 C73 H73B 110.9 . .
H73A C73 H73B 108.9 . .
C79 C74 C75 114.6(3) . .
C79 C74 C73 115.3(3) . .
C75 C74 C73 103.3(3) . .
C79 C74 C76 119.6(3) . .
C75 C74 C76 99.1(3) . .
C73 C74 C76 102.3(3) . .
O75 C75 O76 121.4(4) . .
O75 C75 C74 131.3(4) . .
O76 C75 C74 107.3(3) . .
C75 O76 C71 106.4(3) . .
C77 C76 C78 110.0(3) . .
C77 C76 C74 113.7(3) . .
C78 C76 C74 113.5(3) . .
C77 C76 C71 115.2(3) . .
C78 C76 C71 112.5(3) . .
C74 C76 C71 90.8(3) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C74 C79 H79A 109.5 . .
C74 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C74 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
Cl1 C81 Cl1 112.8(4) . 2_765
Cl1 C81 H81A 109.0 . .
Cl1 C81 H81A 109.0 2_765 .
Cl1 C81 H81B 109.0 . .
Cl1 C81 H81B 109.0 2_765 .
H81A C81 H81B 107.8 . .
Cl3 C82 Cl4 87(2) . .
Cl3 C82 H82A 114.2 . .
Cl4 C82 H82A 114.2 . .
Cl3 C82 H82B 114.2 . .
Cl4 C82 H82B 114.2 . .
H82A C82 H82B 111.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C32 1.519(5) .
C1 C11 1.522(5) .
C1 C41 1.552(5) .
C1 C4 1.590(5) .
C2 C21 1.510(5) .
C2 C12 1.519(5) .
C2 C44 1.552(5) .
C2 C4 1.593(5) .
C3 C31 1.515(5) .
C3 C22 1.524(5) .
C3 C47 1.549(5) .
C3 C4 1.605(5) .
C4 C5 1.532(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C11 C12 1.374(5) .
C11 C16 1.394(6) .
C12 C13 1.399(5) .
C13 C14 1.375(6) .
C13 H13 0.9500 .
C14 C15 1.366(6) .
C14 O51 1.418(5) .
C15 C16 1.389(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.383(5) .
C21 C26 1.389(5) .
C22 C23 1.409(5) .
C23 C24 1.376(5) .
C23 H23 0.9500 .
C24 C25 1.379(5) .
C24 O61 1.424(4) .
C25 C26 1.372(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.384(5) .
C31 C36 1.388(5) .
C32 C33 1.389(5) .
C33 C34 1.378(5) .
C33 H33 0.9500 .
C34 C35 1.378(6) .
C34 O71 1.421(4) .
C35 C36 1.390(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.530(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.530(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.525(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.526(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.533(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.471(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 O50 1.186(5) .
C50 O51 1.357(5) .
C50 C51 1.500(6) .
C51 O56 1.469(4) .
C51 C52 1.529(6) .
C51 C56 1.559(5) .
C52 C53 1.540(6) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.548(6) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.511(6) .
C54 C59 1.511(6) .
C54 C56 1.550(5) .
C55 O55 1.199(5) .
C55 O56 1.369(5) .
C56 C57 1.528(5) .
C56 C58 1.529(6) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 O60 1.195(5) .
C60 O61 1.353(5) .
C60 C61 1.504(5) .
C61 O66 1.457(4) .
C61 C62 1.539(6) .
C61 C66 1.541(6) .
C62 C63 1.542(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.555(6) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.495(6) .
C64 C69 1.511(6) .
C64 C66 1.554(5) .
C65 O65 1.199(5) .
C65 O66 1.378(5) .
C66 C68 1.523(6) .
C66 C67 1.527(5) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 O70 1.196(5) .
C70 O71 1.346(5) .
C70 C71 1.493(5) .
C71 O76 1.455(4) .
C71 C72 1.527(5) .
C71 C76 1.563(5) .
C72 C73 1.541(5) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.548(5) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C79 1.508(6) .
C74 C75 1.514(6) .
C74 C76 1.562(5) .
C75 O75 1.195(5) .
C75 O76 1.365(5) .
C76 C77 1.523(6) .
C76 C78 1.525(6) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C81 Cl1 1.750(4) .
C81 Cl1 1.750(4) 2_765
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 Cl3 1.79(2) .
C82 Cl4 1.84(2) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
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
C32 C1 C4 C5 -119.7(3)
C11 C1 C4 C5 125.9(3)
C41 C1 C4 C5 5.0(5)
C32 C1 C4 C2 117.2(3)
C11 C1 C4 C2 2.9(4)
C41 C1 C4 C2 -118.0(3)
C32 C1 C4 C3 5.0(3)
C11 C1 C4 C3 -109.4(3)
C41 C1 C4 C3 129.7(3)
C21 C2 C4 C5 121.7(3)
C12 C2 C4 C5 -123.9(3)
C44 C2 C4 C5 -2.3(5)
C21 C2 C4 C1 -115.7(3)
C12 C2 C4 C1 -1.3(3)
C44 C2 C4 C1 120.3(3)
C21 C2 C4 C3 -3.4(4)
C12 C2 C4 C3 111.0(3)
C44 C2 C4 C3 -127.4(3)
C31 C3 C4 C5 120.7(3)
C22 C3 C4 C5 -121.7(3)
C47 C3 C4 C5 -0.7(5)
C31 C3 C4 C1 -2.5(3)
C22 C3 C4 C1 115.0(3)
C47 C3 C4 C1 -124.0(3)
C31 C3 C4 C2 -115.1(3)
C22 C3 C4 C2 2.4(4)
C47 C3 C4 C2 123.4(3)
C32 C1 C11 C12 -114.7(4)
C41 C1 C11 C12 124.1(4)
C4 C1 C11 C12 -3.7(4)
C32 C1 C11 C16 62.9(5)
C41 C1 C11 C16 -58.4(5)
C4 C1 C11 C16 173.9(4)
C16 C11 C12 C13 1.4(6)
C1 C11 C12 C13 179.1(3)
C16 C11 C12 C2 -174.7(3)
C1 C11 C12 C2 3.1(5)
C21 C2 C12 C11 110.1(4)
C44 C2 C12 C11 -128.0(4)
C4 C2 C12 C11 -1.0(4)
C21 C2 C12 C13 -65.5(5)
C44 C2 C12 C13 56.3(5)
C4 C2 C12 C13 -176.7(4)
C11 C12 C13 C14 -1.2(6)
C2 C12 C13 C14 174.2(4)
C12 C13 C14 C15 0.4(6)
C12 C13 C14 O51 -172.8(3)
C13 C14 C15 C16 0.2(7)
O51 C14 C15 C16 173.2(4)
C14 C15 C16 C11 -0.1(6)
C12 C11 C16 C15 -0.7(6)
C1 C11 C16 C15 -178.1(4)
C12 C2 C21 C22 -107.4(4)
C44 C2 C21 C22 131.7(3)
C4 C2 C21 C22 3.4(4)
C12 C2 C21 C26 71.9(5)
C44 C2 C21 C26 -49.0(5)
C4 C2 C21 C26 -177.3(4)
C26 C21 C22 C23 -0.8(5)
C2 C21 C22 C23 178.5(3)
C26 C21 C22 C3 178.7(3)
C2 C21 C22 C3 -2.0(4)
C31 C3 C22 C21 111.8(3)
C47 C3 C22 C21 -126.3(4)
C4 C3 C22 C21 -0.4(4)
C31 C3 C22 C23 -68.7(5)
C47 C3 C22 C23 53.2(5)
C4 C3 C22 C23 179.1(4)
C21 C22 C23 C24 -0.2(5)
C3 C22 C23 C24 -179.7(4)
C22 C23 C24 C25 1.3(6)
C22 C23 C24 O61 -173.8(3)
C23 C24 C25 C26 -1.4(6)
O61 C24 C25 C26 173.7(3)
C24 C25 C26 C21 0.3(6)
C22 C21 C26 C25 0.8(6)
C2 C21 C26 C25 -178.5(4)
C22 C3 C31 C32 -113.3(4)
C47 C3 C31 C32 125.0(3)
C4 C3 C31 C32 -1.2(4)
C22 C3 C31 C36 69.8(5)
C47 C3 C31 C36 -51.9(5)
C4 C3 C31 C36 -178.1(4)
C36 C31 C32 C33 1.1(5)
C3 C31 C32 C33 -176.0(3)
C36 C31 C32 C1 -178.1(3)
C3 C31 C32 C1 4.7(4)
C11 C1 C32 C31 104.7(4)
C41 C1 C32 C31 -135.7(3)
C4 C1 C32 C31 -6.1(4)
C11 C1 C32 C33 -74.5(5)
C41 C1 C32 C33 45.1(5)
C4 C1 C32 C33 174.7(3)
C31 C32 C33 C34 0.0(5)
C1 C32 C33 C34 179.1(3)
C32 C33 C34 C35 -1.4(6)
C32 C33 C34 O71 -176.9(3)
C33 C34 C35 C36 1.7(6)
O71 C34 C35 C36 176.8(4)
C32 C31 C36 C35 -0.9(6)
C3 C31 C36 C35 175.8(4)
C34 C35 C36 C31 -0.5(6)
C32 C1 C41 C42 48.7(5)
C11 C1 C41 C42 168.7(4)
C4 C1 C41 C42 -72.6(5)
C1 C41 C42 C43 -149.0(4)
C21 C2 C44 C45 -40.5(5)
C12 C2 C44 C45 -161.2(3)
C4 C2 C44 C45 80.1(4)
C2 C44 C45 C46 -171.9(3)
C31 C3 C47 C48 -47.6(5)
C22 C3 C47 C48 -170.8(4)
C4 C3 C47 C48 71.0(5)
C3 C47 C48 C49 153.9(4)
O50 C50 O51 C14 0.3(6)
C51 C50 O51 C14 179.1(3)
C15 C14 O51 C50 66.8(5)
C13 C14 O51 C50 -119.8(4)
O50 C50 C51 O56 -7.8(6)
O51 C50 C51 O56 173.4(3)
O50 C50 C51 C52 -127.5(5)
O51 C50 C51 C52 53.7(5)
O50 C50 C51 C56 105.8(5)
O51 C50 C51 C56 -73.0(4)
O56 C51 C52 C53 69.7(4)
C50 C51 C52 C53 -170.0(4)
C56 C51 C52 C53 -37.4(4)
C51 C52 C53 C54 1.5(4)
C52 C53 C54 C55 -67.6(4)
C52 C53 C54 C59 166.2(4)
C52 C53 C54 C56 34.7(4)
C59 C54 C55 O55 15.2(7)
C53 C54 C55 O55 -111.6(5)
C56 C54 C55 O55 143.0(5)
C59 C54 C55 O56 -165.1(4)
C53 C54 C55 O56 68.1(4)
C56 C54 C55 O56 -37.3(4)
O55 C55 O56 C51 -178.2(4)
C54 C55 O56 C51 2.1(4)
C50 C51 O56 C55 157.7(3)
C52 C51 O56 C55 -74.7(4)
C56 C51 O56 C55 34.1(4)
C55 C54 C56 C57 170.8(3)
C59 C54 C56 C57 -64.8(5)
C53 C54 C56 C57 64.3(4)
C55 C54 C56 C58 -63.3(4)
C59 C54 C56 C58 61.2(5)
C53 C54 C56 C58 -169.7(3)
C55 C54 C56 C51 52.6(3)
C59 C54 C56 C51 177.0(4)
C53 C54 C56 C51 -53.9(3)
O56 C51 C56 C57 -170.9(3)
C50 C51 C56 C57 72.6(5)
C52 C51 C56 C57 -60.9(4)
O56 C51 C56 C58 62.8(4)
C50 C51 C56 C58 -53.6(5)
C52 C51 C56 C58 172.9(3)
O56 C51 C56 C54 -53.6(3)
C50 C51 C56 C54 -170.0(3)
C52 C51 C56 C54 56.5(3)
O60 C60 O61 C24 13.0(6)
C61 C60 O61 C24 -165.9(3)
C23 C24 O61 C60 -128.3(4)
C25 C24 O61 C60 56.4(5)
O60 C60 C61 O66 -4.4(5)
O61 C60 C61 O66 174.4(3)
O60 C60 C61 C62 -121.6(5)
O61 C60 C61 C62 57.2(4)
O60 C60 C61 C66 110.9(5)
O61 C60 C61 C66 -70.2(4)
O66 C61 C62 C63 69.7(4)
C60 C61 C62 C63 -172.6(3)
C66 C61 C62 C63 -38.0(4)
C61 C62 C63 C64 1.4(4)
C62 C63 C64 C65 -68.6(4)
C62 C63 C64 C69 165.7(4)
C62 C63 C64 C66 34.8(4)
C69 C64 C65 O65 17.8(7)
C66 C64 C65 O65 146.4(5)
C63 C64 C65 O65 -108.6(5)
C69 C64 C65 O66 -163.9(4)
C66 C64 C65 O66 -35.3(4)
C63 C64 C65 O66 69.7(4)
O65 C65 O66 C61 179.7(4)
C64 C65 O66 C61 1.1(4)
C60 C61 O66 C65 160.3(3)
C62 C61 O66 C65 -74.4(4)
C66 C61 O66 C65 34.1(4)
O66 C61 C66 C68 64.2(4)
C60 C61 C66 C68 -52.9(5)
C62 C61 C66 C68 173.5(3)
O66 C61 C66 C67 -169.3(3)
C60 C61 C66 C67 73.7(5)
C62 C61 C66 C67 -59.9(4)
O66 C61 C66 C64 -51.9(3)
C60 C61 C66 C64 -169.0(3)
C62 C61 C66 C64 57.4(3)
C65 C64 C66 C68 -64.5(4)
C69 C64 C66 C68 60.9(5)
C63 C64 C66 C68 -170.3(3)
C65 C64 C66 C67 169.7(3)
C69 C64 C66 C67 -64.9(5)
C63 C64 C66 C67 63.9(4)
C65 C64 C66 C61 50.9(3)
C69 C64 C66 C61 176.4(4)
C63 C64 C66 C61 -54.8(3)
O70 C70 O71 C34 -5.5(6)
C71 C70 O71 C34 172.9(3)
C35 C34 O71 C70 58.3(5)
C33 C34 O71 C70 -126.2(4)
O70 C70 C71 O76 -12.1(6)
O71 C70 C71 O76 169.4(3)
O70 C70 C71 C72 -131.6(5)
O71 C70 C71 C72 49.9(5)
O70 C70 C71 C76 102.1(5)
O71 C70 C71 C76 -76.4(4)
O76 C71 C72 C73 69.3(3)
C70 C71 C72 C73 -170.6(3)
C76 C71 C72 C73 -38.1(4)
C71 C72 C73 C74 1.7(4)
C72 C73 C74 C79 166.4(4)
C72 C73 C74 C75 -67.7(4)
C72 C73 C74 C76 34.9(4)
C79 C74 C75 O75 16.7(6)
C73 C74 C75 O75 -109.6(5)
C76 C74 C75 O75 145.3(5)
C79 C74 C75 O76 -164.8(3)
C73 C74 C75 O76 68.9(4)
C76 C74 C75 O76 -36.2(4)
O75 C75 O76 C71 179.8(4)
C74 C75 O76 C71 1.1(4)
C70 C71 O76 C75 158.8(3)
C72 C71 O76 C75 -73.9(3)
C76 C71 O76 C75 34.8(4)
C79 C74 C76 C77 -65.1(5)
C75 C74 C76 C77 169.7(3)
C73 C74 C76 C77 63.8(4)
C79 C74 C76 C78 61.7(5)
C75 C74 C76 C78 -63.5(4)
C73 C74 C76 C78 -169.4(3)
C79 C74 C76 C71 176.8(4)
C75 C74 C76 C71 51.6(3)
C73 C74 C76 C71 -54.3(3)
O76 C71 C76 C77 -169.9(3)
C70 C71 C76 C77 73.3(4)
C72 C71 C76 C77 -59.7(4)
O76 C71 C76 C78 62.9(4)
C70 C71 C76 C78 -53.9(4)
C72 C71 C76 C78 173.1(3)
O76 C71 C76 C74 -53.1(3)
C70 C71 C76 C74 -169.9(3)
C72 C71 C76 C74 57.1(3)
