#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:01:54 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710705.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_7710705
loop_
_publ_author_name
'Xing, Tian'
'Frese, Josef W. A.'
'Derbyshire, Max'
'Glenister, Mollie A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening
 polymerization studies.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01496c
_journal_year                    2022
_chemical_formula_moiety         'C54 H76 O4, C2 H3 N'
_chemical_formula_sum            'C56 H79 N O4'
_chemical_formula_weight         830.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.1060(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6259(2)
_cell_length_b                   11.52628(9)
_cell_length_c                   23.5831(3)
_cell_measurement_reflns_used    21476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      3.58
_cell_volume                     5009.71(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer 
 and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         2.538
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0725P)²+2.7409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7991
_reflns_number_total             9146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01496c2.cif
_cod_data_source_block           LigandMonoclinicdotMeCN
_cod_original_cell_volume        5009.70(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710705
_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   0.886
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.62034(6) 0.69989(10) 0.69180(5) 0.0339(3) Uani 1 1 d . . . . .
O2 O 0.64898(7) 0.43820(11) 0.72719(6) 0.0387(3) Uani 1 1 d . . . . .
H2 H 0.6218(13) 0.402(2) 0.6918(11) 0.058 Uiso 1 1 d . U . . .
O3 O 0.56236(6) 0.34431(10) 0.62173(5) 0.0346(3) Uani 1 1 d . . . . .
O4 O 0.52202(6) 0.60846(11) 0.59041(6) 0.0386(3) Uani 1 1 d . . . . .
H4 H 0.5558(13) 0.645(2) 0.6232(11) 0.058 Uiso 1 1 d . U . . .
C1 C 0.58432(9) 0.73427(15) 0.73045(8) 0.0323(4) Uani 1 1 d . . . . .
C2 C 0.52145(9) 0.80164(15) 0.70679(8) 0.0338(4) Uani 1 1 d . . . . .
C3 C 0.48560(9) 0.83596(15) 0.74550(8) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.443551 0.883109 0.730036 0.042 Uiso 1 1 calc R U . . .
C4 C 0.50891(9) 0.80392(15) 0.80623(8) 0.0346(4) Uani 1 1 d . . . . .
C5 C 0.56979(9) 0.73244(15) 0.82690(8) 0.0343(4) Uani 1 1 d . . . . .
H5 H 0.585960 0.707662 0.867809 0.041 Uiso 1 1 calc R U . . .
C6 C 0.60792(9) 0.69584(14) 0.78998(8) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.47086(10) 0.84953(16) 0.84873(8) 0.0398(4) Uani 1 1 d . . . . .
C8 C 0.38965(12) 0.8636(3) 0.81634(11) 0.0667(7) Uani 1 1 d . . . . .
H8A H 0.381030 0.921711 0.784310 0.100 Uiso 1 1 calc R U . . .
H8B H 0.366814 0.888879 0.845235 0.100 Uiso 1 1 calc R U . . .
H8C H 0.368784 0.789167 0.798603 0.100 Uiso 1 1 calc R U . . .
C9 C 0.50243(19) 0.9685(3) 0.87077(17) 0.0946(11) Uani 1 1 d . . . . .
H9A H 0.493435 1.020716 0.836155 0.142 Uiso 1 1 calc R U . . .
H9B H 0.554810 0.961551 0.892030 0.142 Uiso 1 1 calc R U . . .
H9C H 0.479370 0.999953 0.898321 0.142 Uiso 1 1 calc R U . . .
C10 C 0.48095(16) 0.7691(3) 0.90167(12) 0.0753(8) Uani 1 1 d . . . . .
H10A H 0.463426 0.691432 0.886753 0.113 Uiso 1 1 calc R U . . .
H10B H 0.453416 0.798667 0.926278 0.113 Uiso 1 1 calc R U . . .
H10C H 0.532546 0.765100 0.926294 0.113 Uiso 1 1 calc R U . . .
C11 C 0.67109(9) 0.61154(15) 0.81500(8) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.699139 0.607786 0.787270 0.042 Uiso 1 1 calc R U . . .
H11B H 0.703849 0.639601 0.854683 0.042 Uiso 1 1 calc R U . . .
C12 C 0.62930(8) 0.40912(15) 0.77564(7) 0.0327(4) Uani 1 1 d . . . . .
C13 C 0.64326(9) 0.49103(15) 0.82211(8) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.62678(9) 0.46294(15) 0.87340(8) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.637822 0.517526 0.905484 0.042 Uiso 1 1 calc R U . . .
C15 C 0.59471(9) 0.35788(15) 0.87955(8) 0.0347(4) Uani 1 1 d . . . . .
C16 C 0.58126(9) 0.27907(15) 0.83189(8) 0.0336(4) Uani 1 1 d . . . . .
H16 H 0.559436 0.206781 0.834771 0.040 Uiso 1 1 calc R U . . .
C17 C 0.59840(8) 0.30174(14) 0.78044(7) 0.0319(4) Uani 1 1 d . . . . .
C18 C 0.57467(10) 0.32682(16) 0.93489(8) 0.0384(4) Uani 1 1 d . . . . .
C19 C 0.59264(12) 0.42530(17) 0.98178(9) 0.0468(5) Uani 1 1 d . . . . .
H19A H 0.644795 0.441682 0.995398 0.070 Uiso 1 1 calc R U . . .
H19B H 0.579029 0.401777 1.016370 0.070 Uiso 1 1 calc R U . . .
H19C H 0.565555 0.495172 0.963420 0.070 Uiso 1 1 calc R U . . .
C20 C 0.61694(11) 0.21796(16) 0.96475(8) 0.0429(4) Uani 1 1 d . . . . .
H20A H 0.603747 0.153195 0.936100 0.064 Uiso 1 1 calc R U . . .
H20B H 0.604934 0.198211 1.000626 0.064 Uiso 1 1 calc R U . . .
H20C H 0.669130 0.232971 0.976572 0.064 Uiso 1 1 calc R U . . .
C21 C 0.49302(11) 0.30254(19) 0.91544(9) 0.0486(5) Uani 1 1 d . . . . .
H21A H 0.465995 0.372205 0.896700 0.073 Uiso 1 1 calc R U . . .
H21B H 0.480486 0.281343 0.950890 0.073 Uiso 1 1 calc R U . . .
H21C H 0.480405 0.238545 0.886312 0.073 Uiso 1 1 calc R U . . .
C22 C 0.58070(9) 0.21315(15) 0.72969(8) 0.0333(4) Uani 1 1 d . . . . .
H22A H 0.580412 0.134418 0.746390 0.040 Uiso 1 1 calc R U . . .
H22B H 0.618594 0.215326 0.710800 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49965(9) 0.30662(15) 0.63138(7) 0.0319(4) Uani 1 1 d . . . . .
C24 C 0.50712(9) 0.23826(15) 0.68219(7) 0.0318(4) Uani 1 1 d . . . . .
C25 C 0.44479(9) 0.20016(15) 0.69177(8) 0.0339(4) Uani 1 1 d . . . . .
H25 H 0.449617 0.152592 0.725834 0.041 Uiso 1 1 calc R U . . .
C26 C 0.37519(9) 0.22939(15) 0.65305(8) 0.0335(4) Uani 1 1 d . . . . .
C27 C 0.37067(9) 0.30150(15) 0.60452(8) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.323975 0.323697 0.577992 0.040 Uiso 1 1 calc R U . . .
C28 C 0.43138(9) 0.34261(15) 0.59303(7) 0.0326(4) Uani 1 1 d . . . . .
C29 C 0.30827(9) 0.18366(16) 0.66529(8) 0.0380(4) Uani 1 1 d . . . . .
C30 C 0.23792(11) 0.2238(2) 0.61798(11) 0.0562(6) Uani 1 1 d . . . . .
H30A H 0.237282 0.200578 0.577820 0.084 Uiso 1 1 calc R U . . .
H30B H 0.234354 0.308450 0.619643 0.084 Uiso 1 1 calc R U . . .
H30C H 0.196740 0.188268 0.625928 0.084 Uiso 1 1 calc R U . . .
C31 C 0.30691(12) 0.05042(18) 0.66018(11) 0.0553(5) Uani 1 1 d . . . . .
H31A H 0.304058 0.028018 0.619340 0.083 Uiso 1 1 calc R U . . .
H31B H 0.264553 0.020092 0.668344 0.083 Uiso 1 1 calc R U . . .
H31C H 0.351261 0.018365 0.689605 0.083 Uiso 1 1 calc R U . . .
C32 C 0.31043(13) 0.2190(3) 0.72759(11) 0.0658(7) Uani 1 1 d . . . . .
H32A H 0.309135 0.303831 0.730025 0.099 Uiso 1 1 calc R U . . .
H32B H 0.355151 0.189948 0.757803 0.099 Uiso 1 1 calc R U . . .
H32C H 0.268402 0.186238 0.735352 0.099 Uiso 1 1 calc R U . . .
C33 C 0.42161(9) 0.43005(15) 0.54237(7) 0.0344(4) Uani 1 1 d . . . . .
H33A H 0.467580 0.437815 0.534144 0.041 Uiso 1 1 calc R U . . .
H33B H 0.383741 0.402181 0.505066 0.041 Uiso 1 1 calc R U . . .
C34 C 0.45198(9) 0.63141(15) 0.58693(7) 0.0335(4) Uani 1 1 d . . . . .
C35 C 0.39975(9) 0.54722(15) 0.56002(7) 0.0334(4) Uani 1 1 d . . . . .
C36 C 0.32749(9) 0.56937(15) 0.55350(7) 0.0346(4) Uani 1 1 d . . . . .
H36 H 0.291833 0.512963 0.534030 0.042 Uiso 1 1 calc R U . . .
C37 C 0.30565(9) 0.67043(16) 0.57431(8) 0.0354(4) Uani 1 1 d . . . . .
C38 C 0.35973(9) 0.75230(16) 0.60140(8) 0.0358(4) Uani 1 1 d . . . . .
H38 H 0.346397 0.822256 0.616162 0.043 Uiso 1 1 calc R U . . .
C39 C 0.43228(9) 0.73566(15) 0.60765(8) 0.0340(4) Uani 1 1 d . . . . .
C40 C 0.22686(9) 0.69364(16) 0.56951(8) 0.0392(4) Uani 1 1 d . . . . .
C41 C 0.17705(11) 0.58935(18) 0.54234(10) 0.0499(5) Uani 1 1 d . . . . .
H41A H 0.127542 0.606938 0.540678 0.075 Uiso 1 1 calc R U . . .
H41B H 0.194889 0.520713 0.567619 0.075 Uiso 1 1 calc R U . . .
H41C H 0.177068 0.574158 0.501458 0.075 Uiso 1 1 calc R U . . .
C42 C 0.19759(11) 0.79743(18) 0.52826(10) 0.0513(5) Uani 1 1 d . . . . .
H42A H 0.199000 0.780563 0.487950 0.077 Uiso 1 1 calc R U . . .
H42B H 0.227534 0.865751 0.544838 0.077 Uiso 1 1 calc R U . . .
H42C H 0.147417 0.812704 0.525473 0.077 Uiso 1 1 calc R U . . .
C43 C 0.22362(12) 0.7164(2) 0.63207(10) 0.0560(5) Uani 1 1 d . . . . .
H43A H 0.173087 0.728717 0.629052 0.084 Uiso 1 1 calc R U . . .
H43B H 0.252247 0.785572 0.649305 0.084 Uiso 1 1 calc R U . . .
H43C H 0.243434 0.649419 0.658149 0.084 Uiso 1 1 calc R U . . .
C44 C 0.48845(9) 0.82719(15) 0.63949(8) 0.0356(4) Uani 1 1 d . . . . .
H44A H 0.527281 0.828529 0.621601 0.043 Uiso 1 1 calc R U . . .
H44B H 0.465176 0.904590 0.633487 0.043 Uiso 1 1 calc R U . . .
C45 C 0.67834(9) 0.77689(16) 0.69040(8) 0.0375(4) Uani 1 1 d . . . . .
H45A H 0.716948 0.780018 0.730588 0.045 Uiso 1 1 calc R U . . .
H45B H 0.659446 0.856333 0.678945 0.045 Uiso 1 1 calc R U . . .
C46 C 0.70786(9) 0.72802(16) 0.64407(8) 0.0383(4) Uani 1 1 d . . . . .
H46A H 0.745774 0.780784 0.640116 0.046 Uiso 1 1 calc R U . . .
H46B H 0.668287 0.724631 0.604410 0.046 Uiso 1 1 calc R U . . .
C47 C 0.73997(10) 0.60739(17) 0.66053(8) 0.0398(4) Uani 1 1 d . . . . .
H47A H 0.784775 0.613776 0.696297 0.048 Uiso 1 1 calc R U . . .
H47B H 0.705126 0.559232 0.672175 0.048 Uiso 1 1 calc R U . . .
C48 C 0.75776(14) 0.5465(2) 0.61168(10) 0.0607(6) Uani 1 1 d . . . . .
H48A H 0.793589 0.593280 0.600583 0.073 Uiso 1 1 calc R U . . .
H48B H 0.713286 0.540852 0.575572 0.073 Uiso 1 1 calc R U . . .
C49 C 0.78809(15) 0.4263(2) 0.62935(12) 0.0669(7) Uani 1 1 d . . . . .
H49A H 0.754380 0.380978 0.643007 0.100 Uiso 1 1 calc R U . . .
H49B H 0.835039 0.431752 0.662107 0.100 Uiso 1 1 calc R U . . .
H49C H 0.794532 0.388047 0.594425 0.100 Uiso 1 1 calc R U . . .
C50 C 0.57775(10) 0.28590(16) 0.57297(8) 0.0385(4) Uani 1 1 d . . . . .
H50A H 0.612931 0.332743 0.561066 0.046 Uiso 1 1 calc R U . . .
H50B H 0.532502 0.280450 0.537557 0.046 Uiso 1 1 calc R U . . .
C51 C 0.60825(11) 0.16565(17) 0.59026(8) 0.0417(4) Uani 1 1 d . . . . .
H51A H 0.573399 0.118829 0.602584 0.050 Uiso 1 1 calc R U . . .
H51B H 0.653941 0.170933 0.625250 0.050 Uiso 1 1 calc R U . . .
C52 C 0.62308(12) 0.10534(18) 0.53829(9) 0.0488(5) Uani 1 1 d . . . . .
H52A H 0.577814 0.104013 0.502748 0.059 Uiso 1 1 calc R U . . .
H52B H 0.659502 0.150783 0.527294 0.059 Uiso 1 1 calc R U . . .
C53 C 0.65038(12) -0.01728(18) 0.55301(10) 0.0496(5) Uani 1 1 d . . . . .
H53A H 0.613084 -0.063513 0.562407 0.060 Uiso 1 1 calc R U . . .
H53B H 0.694521 -0.016255 0.589556 0.060 Uiso 1 1 calc R U . . .
C54 C 0.66796(17) -0.0757(2) 0.50230(12) 0.0698(7) Uani 1 1 d . . . . .
H54A H 0.624759 -0.075876 0.465717 0.105 Uiso 1 1 calc R U . . .
H54B H 0.683362 -0.155818 0.513801 0.105 Uiso 1 1 calc R U . . .
H54C H 0.707160 -0.033417 0.494530 0.105 Uiso 1 1 calc R U . . .
N1 N 0.36332(18) 0.5315(2) 0.80174(17) 0.1103(11) Uani 1 1 d . . . . .
C55 C 0.39513(13) 0.52541(19) 0.76938(12) 0.0583(6) Uani 1 1 d . . . . .
C56 C 0.43719(11) 0.51704(18) 0.73066(9) 0.0466(5) Uani 1 1 d . . . . .
H56A H 0.482255 0.561206 0.748075 0.070 Uiso 1 1 calc R U . . .
H56B H 0.409381 0.548695 0.690839 0.070 Uiso 1 1 calc R U . . .
H56C H 0.448770 0.435475 0.726504 0.070 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'
N N 0.0311 0.0180 '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_
_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
C1 O1 C45 114.83(13) . . ?
C12 O2 H2 113.8(15) . . ?
C23 O3 C50 114.85(13) . . ?
C34 O4 H4 112.0(14) . . ?
O1 C1 C6 120.22(15) . . ?
O1 C1 C2 118.27(15) . . ?
C6 C1 C2 121.37(16) . . ?
C3 C2 C1 118.17(16) . . ?
C3 C2 C44 120.02(15) . . ?
C1 C2 C44 121.54(15) . . ?
C2 C3 C4 122.57(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.03(16) . . ?
C5 C4 C7 121.69(16) . . ?
C3 C4 C7 121.24(16) . . ?
C6 C5 C4 122.68(16) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C1 C6 C5 118.03(15) . . ?
C1 C6 C11 122.53(15) . . ?
C5 C6 C11 119.38(15) . . ?
C10 C7 C8 107.28(19) . . ?
C10 C7 C9 110.4(2) . . ?
C8 C7 C9 108.0(2) . . ?
C10 C7 C4 111.98(16) . . ?
C8 C7 C4 111.70(16) . . ?
C9 C7 C4 107.45(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.43(13) . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C17 122.61(15) . . ?
O2 C12 C13 116.94(15) . . ?
C17 C12 C13 120.43(16) . . ?
C14 C13 C12 118.77(16) . . ?
C14 C13 C11 120.45(15) . . ?
C12 C13 C11 120.65(15) . . ?
C13 C14 C15 122.65(16) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.60(16) . . ?
C14 C15 C18 123.32(16) . . ?
C16 C15 C18 120.07(15) . . ?
C17 C16 C15 122.95(16) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C12 118.56(16) . . ?
C16 C17 C22 120.16(15) . . ?
C12 C17 C22 121.23(15) . . ?
C15 C18 C21 109.65(15) . . ?
C15 C18 C20 109.01(15) . . ?
C21 C18 C20 109.42(16) . . ?
C15 C18 C19 112.20(15) . . ?
C21 C18 C19 107.91(16) . . ?
C20 C18 C19 108.61(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C24 110.76(13) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O3 C23 C28 120.35(15) . . ?
O3 C23 C24 118.45(14) . . ?
C28 C23 C24 121.08(15) . . ?
C25 C24 C23 118.59(15) . . ?
C25 C24 C22 119.10(15) . . ?
C23 C24 C22 122.11(15) . . ?
C24 C25 C26 122.31(16) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.91(16) . . ?
C27 C26 C29 122.94(15) . . ?
C25 C26 C29 120.14(15) . . ?
C26 C27 C28 123.09(15) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C23 117.86(15) . . ?
C27 C28 C33 119.47(15) . . ?
C23 C28 C33 122.55(15) . . ?
C32 C29 C30 110.29(18) . . ?
C32 C29 C26 110.55(16) . . ?
C30 C29 C26 112.23(15) . . ?
C32 C29 C31 109.82(19) . . ?
C30 C29 C31 105.04(17) . . ?
C26 C29 C31 108.74(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 110.17(14) . . ?
C35 C33 H33A 109.6 . . ?
C28 C33 H33A 109.6 . . ?
C35 C33 H33B 109.6 . . ?
C28 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O4 C34 C35 117.17(15) . . ?
O4 C34 C39 122.33(16) . . ?
C35 C34 C39 120.48(15) . . ?
C34 C35 C36 118.84(16) . . ?
C34 C35 C33 120.71(15) . . ?
C36 C35 C33 120.30(16) . . ?
C37 C36 C35 122.68(17) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C38 116.70(16) . . ?
C36 C37 C40 123.10(16) . . ?
C38 C37 C40 120.20(16) . . ?
C39 C38 C37 122.86(17) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 118.41(16) . . ?
C38 C39 C44 119.78(16) . . ?
C34 C39 C44 121.73(15) . . ?
C43 C40 C42 110.59(17) . . ?
C43 C40 C37 109.60(15) . . ?
C42 C40 C37 109.45(15) . . ?
C43 C40 C41 107.77(17) . . ?
C42 C40 C41 107.48(16) . . ?
C37 C40 C41 111.92(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C44 C39 110.86(14) . . ?
C2 C44 H44A 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C2 C44 H44B 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O1 C45 C46 106.68(14) . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 112.62(15) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 114.84(16) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49 113.20(18) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
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 . . ?
O3 C50 C51 112.53(14) . . ?
O3 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
O3 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.70(15) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 113.18(17) . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 113.26(18) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 C56 178.0(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
O1 C1 1.390(2) . ?
O1 C45 1.453(2) . ?
O2 C12 1.368(2) . ?
O2 H2 0.92(3) . ?
O3 C23 1.395(2) . ?
O3 C50 1.451(2) . ?
O4 C34 1.374(2) . ?
O4 H4 0.93(3) . ?
C1 C6 1.391(2) . ?
C1 C2 1.401(2) . ?
C2 C3 1.388(2) . ?
C2 C44 1.523(2) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 C7 1.534(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.525(2) . ?
C7 C10 1.513(3) . ?
C7 C8 1.521(3) . ?
C7 C9 1.521(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.400(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.393(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 C18 1.530(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(2) . ?
C18 C21 1.533(3) . ?
C18 C20 1.535(3) . ?
C18 C19 1.539(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.521(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.397(2) . ?
C23 C24 1.399(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.398(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(2) . ?
C26 C29 1.532(2) . ?
C27 C28 1.393(2) . ?
C27 H27 0.9500 . ?
C28 C33 1.524(2) . ?
C29 C32 1.511(3) . ?
C29 C30 1.519(3) . ?
C29 C31 1.540(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.396(2) . ?
C34 C39 1.401(2) . ?
C35 C36 1.396(2) . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C40 1.535(2) . ?
C38 C39 1.393(2) . ?
C38 H38 0.9500 . ?
C39 C44 1.524(2) . ?
C40 C43 1.521(3) . ?
C40 C42 1.524(3) . ?
C40 C41 1.543(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.490(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.509(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.509(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.512(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1 C55 1.142(3) . ?
C55 C56 1.429(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
O2 H2 O3 0.92(3) 1.79(3) 2.7092(17) 174(2) . yes
O4 H4 O1 0.93(3) 1.79(3) 2.7163(17) 173(2) . yes
C47 H47B O2 0.99 2.41 3.375(2) 163.6 . 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
C45 O1 C1 C6 -91.05(18) . . . . ?
C45 O1 C1 C2 93.09(18) . . . . ?
O1 C1 C2 C3 -179.94(15) . . . . ?
C6 C1 C2 C3 4.2(3) . . . . ?
O1 C1 C2 C44 6.0(2) . . . . ?
C6 C1 C2 C44 -169.77(16) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C44 C2 C3 C4 172.71(16) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C2 C3 C4 C7 176.14(16) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C7 C4 C5 C6 -175.91(16) . . . . ?
O1 C1 C6 C5 -179.77(14) . . . . ?
C2 C1 C6 C5 -4.0(2) . . . . ?
O1 C1 C6 C11 -2.7(2) . . . . ?
C2 C1 C6 C11 173.03(15) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 C11 -176.17(15) . . . . ?
C5 C4 C7 C10 -27.4(3) . . . . ?
C3 C4 C7 C10 155.1(2) . . . . ?
C5 C4 C7 C8 -147.73(19) . . . . ?
C3 C4 C7 C8 34.8(2) . . . . ?
C5 C4 C7 C9 94.0(2) . . . . ?
C3 C4 C7 C9 -83.5(3) . . . . ?
C1 C6 C11 C13 -105.14(18) . . . . ?
C5 C6 C11 C13 71.9(2) . . . . ?
O2 C12 C13 C14 -177.40(14) . . . . ?
C17 C12 C13 C14 0.9(2) . . . . ?
O2 C12 C13 C11 6.7(2) . . . . ?
C17 C12 C13 C11 -174.99(14) . . . . ?
C6 C11 C13 C14 -83.36(19) . . . . ?
C6 C11 C13 C12 92.45(18) . . . . ?
C12 C13 C14 C15 -2.1(2) . . . . ?
C11 C13 C14 C15 173.75(15) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C13 C14 C15 C18 -178.54(16) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C18 C15 C16 C17 -179.76(15) . . . . ?
C15 C16 C17 C12 -1.2(2) . . . . ?
C15 C16 C17 C22 -178.62(15) . . . . ?
O2 C12 C17 C16 178.90(15) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
O2 C12 C17 C22 -3.7(2) . . . . ?
C13 C12 C17 C22 178.10(14) . . . . ?
C14 C15 C18 C21 120.97(18) . . . . ?
C16 C15 C18 C21 -59.2(2) . . . . ?
C14 C15 C18 C20 -119.27(18) . . . . ?
C16 C15 C18 C20 60.5(2) . . . . ?
C14 C15 C18 C19 1.1(2) . . . . ?
C16 C15 C18 C19 -179.14(16) . . . . ?
C16 C17 C22 C24 93.35(18) . . . . ?
C12 C17 C22 C24 -84.00(19) . . . . ?
C50 O3 C23 C28 -77.24(19) . . . . ?
C50 O3 C23 C24 106.62(17) . . . . ?
O3 C23 C24 C25 -179.72(15) . . . . ?
C28 C23 C24 C25 4.2(2) . . . . ?
O3 C23 C24 C22 5.6(2) . . . . ?
C28 C23 C24 C22 -170.54(15) . . . . ?
C17 C22 C24 C25 -82.09(19) . . . . ?
C17 C22 C24 C23 92.60(19) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C22 C24 C25 C26 173.78(16) . . . . ?
C24 C25 C26 C27 -1.5(3) . . . . ?
C24 C25 C26 C29 179.19(16) . . . . ?
C25 C26 C27 C28 1.1(3) . . . . ?
C29 C26 C27 C28 -179.57(16) . . . . ?
C26 C27 C28 C23 1.8(3) . . . . ?
C26 C27 C28 C33 -174.35(16) . . . . ?
O3 C23 C28 C27 179.47(15) . . . . ?
C24 C23 C28 C27 -4.5(2) . . . . ?
O3 C23 C28 C33 -4.5(2) . . . . ?
C24 C23 C28 C33 171.53(15) . . . . ?
C27 C26 C29 C32 -122.3(2) . . . . ?
C25 C26 C29 C32 57.0(2) . . . . ?
C27 C26 C29 C30 1.3(3) . . . . ?
C25 C26 C29 C30 -179.39(18) . . . . ?
C27 C26 C29 C31 117.08(19) . . . . ?
C25 C26 C29 C31 -63.6(2) . . . . ?
C27 C28 C33 C35 71.3(2) . . . . ?
C23 C28 C33 C35 -104.62(18) . . . . ?
O4 C34 C35 C36 -177.51(14) . . . . ?
C39 C34 C35 C36 0.8(2) . . . . ?
O4 C34 C35 C33 7.0(2) . . . . ?
C39 C34 C35 C33 -174.71(15) . . . . ?
C28 C33 C35 C34 93.73(18) . . . . ?
C28 C33 C35 C36 -81.68(19) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C33 C35 C36 C37 173.54(15) . . . . ?
C35 C36 C37 C38 1.5(2) . . . . ?
C35 C36 C37 C40 -177.63(16) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C40 C37 C38 C39 179.30(16) . . . . ?
C37 C38 C39 C34 -1.3(3) . . . . ?
C37 C38 C39 C44 -178.05(15) . . . . ?
O4 C34 C39 C38 178.95(15) . . . . ?
C35 C34 C39 C38 0.8(2) . . . . ?
O4 C34 C39 C44 -4.3(2) . . . . ?
C35 C34 C39 C44 177.50(15) . . . . ?
C36 C37 C40 C43 122.61(19) . . . . ?
C38 C37 C40 C43 -56.5(2) . . . . ?
C36 C37 C40 C42 -115.95(19) . . . . ?
C38 C37 C40 C42 65.0(2) . . . . ?
C36 C37 C40 C41 3.1(2) . . . . ?
C38 C37 C40 C41 -176.00(16) . . . . ?
C3 C2 C44 C39 -82.8(2) . . . . ?
C1 C2 C44 C39 91.09(19) . . . . ?
C38 C39 C44 C2 90.93(19) . . . . ?
C34 C39 C44 C2 -85.8(2) . . . . ?
C1 O1 C45 C46 -177.35(14) . . . . ?
O1 C45 C46 C47 -61.97(18) . . . . ?
C45 C46 C47 C48 169.55(18) . . . . ?
C46 C47 C48 C49 -178.9(2) . . . . ?
C23 O3 C50 C51 -76.13(18) . . . . ?
O3 C50 C51 C52 179.25(16) . . . . ?
C50 C51 C52 C53 -177.33(17) . . . . ?
C51 C52 C53 C54 -177.7(2) . . . . ?
