#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:52:34 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270433 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243426.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_7243426
loop_
_publ_author_name
'Divya, Indira S.'
'Amrutha, Surendran'
'SeethaLekshmi, Sunil'
'Varughese, Sunil'
_publ_section_title
;
 Molecular salts of quinine: a crystal engineering route to enhance the
 aqueous solubility
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6942
_journal_page_last               6951
_journal_paper_doi               10.1039/D1CE00791B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'2(C20 H25 N2 O2), C4 H4 O4, C4 H2 O4, 3(H2 O)'
_chemical_formula_sum            'C48 H62 N4 O15'
_chemical_formula_weight         935.01
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-10-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.531(2)
_cell_angle_beta                 97.444(2)
_cell_angle_gamma                106.711(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5187(3)
_cell_length_b                   10.9299(6)
_cell_length_c                   17.6311(9)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1165.47(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724+ HG'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24732
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Jacobson, Unpublished Results'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 3172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0444
_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)+(0.0541P)²+0.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7393
_reflns_number_total             8372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00791b2.cif
_cod_data_source_block           datam_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7243420--7243429.cif.'
_cod_database_code               7243426
_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   0.981
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O64-H64
 0.907 with sigma of 0.02
 H91A-O91
 1.004 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5. Others
 Sof(C58A)=Sof(C59A)=1-FVAR(1)
 Sof(C58)=Sof(C59)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C28(H28), C30(H30), C32(H32), C35(H35)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C31(H31A,H31B)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C19(H19), C23(H23), C24(H24), C33(H33), C38(H38),
 C39(H39), C43(H43), C47(H47), C48(H48), C52(H52), C53(H53)
6.d Tetrahedral OH refined with riding coordinates:
 O62(H62)
6.e X=CH2 refined with riding coordinates:
 C8(H8A,H8B), C34(H34A,H34B)
6.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C46(H46A,H46B,H46C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 1.2028(4) 0.2038(3) 0.75837(17) 0.0162(6) Uani 1 1 d . U . . .
H12 H 1.227(8) 0.218(5) 0.721(3) 0.024(14) Uiso 1 1 d . . . . .
O21 O 0.6104(4) 0.6014(3) 0.83877(16) 0.0222(6) Uani 1 1 d . U . . .
N1 N 0.6863(5) 0.0986(3) 0.70920(18) 0.0157(7) Uani 1 1 d . U . . .
H1 H 0.660(7) 0.168(4) 0.690(3) 0.020(11) Uiso 1 1 d . . . . .
N16 N 1.3038(5) 0.5147(3) 1.01264(19) 0.0194(7) Uani 1 1 d . U . . .
C2 C 0.7796(6) 0.0213(4) 0.6528(2) 0.0194(8) Uani 1 1 d . U . . .
H2A H 0.911346 0.079979 0.640066 0.023 Uiso 1 1 calc R U . . .
H2B H 0.671456 -0.019821 0.603641 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8386(6) -0.0844(4) 0.6897(2) 0.0218(8) Uani 1 1 d . U . . .
H3A H 0.998761 -0.065720 0.699246 0.026 Uiso 1 1 calc R U . . .
H3B H 0.771008 -0.170779 0.653574 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7561(6) -0.0864(4) 0.7672(2) 0.0175(8) Uani 1 1 d . U . . .
H4 H 0.785259 -0.158970 0.790066 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4742(6) 0.0115(4) 0.7217(2) 0.0171(8) Uani 1 1 d . U . . .
H5A H 0.366612 -0.018047 0.672053 0.021 Uiso 1 1 calc R U . . .
H5B H 0.415790 0.060990 0.761025 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5095(6) -0.1082(4) 0.7504(2) 0.0175(8) Uani 1 1 d . U . . .
H6 H 0.439894 -0.187097 0.707097 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4014(7) -0.1293(4) 0.8197(2) 0.0231(9) Uani 1 1 d . U . . .
H7 H 0.469393 -0.070504 0.868428 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2201(7) -0.2228(4) 0.8178(3) 0.0309(10) Uani 1 1 d . U . . .
H8A H 0.147356 -0.283507 0.770174 0.037 Uiso 1 1 calc R U . . .
H8B H 0.161836 -0.229776 0.864206 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8771(6) 0.0459(4) 0.8240(2) 0.0176(8) Uani 1 1 d . U . . .
H9A H 0.824640 0.046906 0.874315 0.021 Uiso 1 1 calc R U . . .
H9B H 1.035372 0.058017 0.834661 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8369(6) 0.1581(4) 0.7881(2) 0.0141(7) Uani 1 1 d . U . . .
H10 H 0.758114 0.202495 0.822810 0.017 Uiso 1 1 calc R U . . .
C11 C 1.0465(6) 0.2630(3) 0.7807(2) 0.0147(7) Uani 1 1 d . U . . .
H11 H 1.010101 0.312498 0.740799 0.018 Uiso 1 1 calc R U . . .
C13 C 1.1382(6) 0.3558(3) 0.8599(2) 0.0134(7) Uani 1 1 d . U . . .
C14 C 1.3127(6) 0.3446(4) 0.9080(2) 0.0165(8) Uani 1 1 d . U . . .
H14 H 1.381054 0.282035 0.890542 0.020 Uiso 1 1 calc R U . . .
C15 C 1.3896(6) 0.4263(4) 0.9832(2) 0.0189(8) Uani 1 1 d . U . . .
H15 H 1.511471 0.416999 1.014757 0.023 Uiso 1 1 calc R U . . .
C17 C 1.1306(6) 0.5282(4) 0.9658(2) 0.0167(8) Uani 1 1 d . U . . .
C18 C 1.0417(6) 0.4521(3) 0.8881(2) 0.0143(7) Uani 1 1 d . U . . .
C19 C 0.8623(6) 0.4752(4) 0.8435(2) 0.0160(8) Uani 1 1 d . U . . .
H19 H 0.802528 0.426138 0.791603 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7765(6) 0.5677(4) 0.8755(2) 0.0176(8) Uani 1 1 d . U . . .
C22 C 0.5209(7) 0.5351(4) 0.7590(2) 0.0248(9) Uani 1 1 d . U . . .
H22A H 0.632679 0.556832 0.726910 0.037 Uiso 1 1 calc R U . . .
H22B H 0.396910 0.562661 0.739886 0.037 Uiso 1 1 calc R U . . .
H22C H 0.471665 0.440480 0.755709 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8601(6) 0.6398(4) 0.9535(2) 0.0201(8) Uani 1 1 d . U . . .
H23 H 0.795217 0.701233 0.975728 0.024 Uiso 1 1 calc R U . . .
C24 C 1.0342(6) 0.6212(4) 0.9967(2) 0.0198(8) Uani 1 1 d . U . . .
H24 H 1.091408 0.671737 1.048449 0.024 Uiso 1 1 calc R U . . .
O36 O 1.0027(4) 0.4631(3) 0.24474(16) 0.0179(6) Uani 1 1 d . U . . .
H36 H 1.051(10) 0.446(6) 0.286(4) 0.059(18) Uiso 1 1 d . . . . .
O45 O -0.0262(4) 0.0640(3) 0.15942(17) 0.0248(6) Uani 1 1 d . U . . .
N25 N 0.6347(5) 0.5727(3) 0.29514(18) 0.0164(7) Uani 1 1 d . U . . .
H25 H 0.554(7) 0.503(5) 0.318(3) 0.027(12) Uiso 1 1 d . . . . .
N40 N 0.6282(5) 0.1605(3) -0.01409(19) 0.0205(7) Uani 1 1 d . U . . .
C26 C 0.8466(6) 0.6543(4) 0.3491(2) 0.0223(9) Uani 1 1 d . U . . .
H26A H 0.933887 0.597669 0.362613 0.027 Uiso 1 1 calc R U . . .
H26B H 0.816771 0.698806 0.398119 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9734(6) 0.7561(4) 0.3074(2) 0.0230(9) Uani 1 1 d . U . . .
H27A H 1.016754 0.844442 0.341548 0.028 Uiso 1 1 calc R U . . .
H27B H 1.107418 0.736922 0.296457 0.028 Uiso 1 1 calc R U . . .
C28 C 0.8294(6) 0.7521(4) 0.2308(2) 0.0181(8) Uani 1 1 d . U . . .
H28 H 0.907213 0.822518 0.205276 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7791(6) 0.6189(4) 0.1764(2) 0.0175(8) Uani 1 1 d . U . . .
H29A H 0.916520 0.605730 0.164456 0.021 Uiso 1 1 calc R U . . .
H29B H 0.686008 0.615462 0.126554 0.021 Uiso 1 1 calc R U . . .
C30 C 0.6612(6) 0.5098(4) 0.2154(2) 0.0152(8) Uani 1 1 d . U . . .
H30 H 0.511953 0.465647 0.183076 0.018 Uiso 1 1 calc R U . . .
C31 C 0.4949(6) 0.6589(4) 0.2836(2) 0.0202(8) Uani 1 1 d . U . . .
H31A H 0.458970 0.691965 0.334280 0.024 Uiso 1 1 calc R U . . .
H31B H 0.356744 0.607574 0.247038 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6175(6) 0.7751(4) 0.2502(2) 0.0193(8) Uani 1 1 d . U . . .
H32 H 0.658034 0.856458 0.291870 0.023 Uiso 1 1 calc R U . . .
C33 C 0.4752(7) 0.7914(4) 0.1814(3) 0.0249(9) Uani 1 1 d . U . . .
H33 H 0.432410 0.724111 0.135408 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4058(8) 0.8922(5) 0.1805(3) 0.0396(12) Uani 1 1 d . U . . .
H34A H 0.445582 0.961141 0.225591 0.048 Uiso 1 1 calc R U . . .
H34B H 0.315624 0.896436 0.134839 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7736(6) 0.4040(4) 0.2206(2) 0.0154(8) Uani 1 1 d . U . . .
H35 H 0.715673 0.352200 0.259304 0.018 Uiso 1 1 calc R U . . .
C37 C 0.7205(6) 0.3138(3) 0.1400(2) 0.0149(7) Uani 1 1 d . U . . .
C38 C 0.8733(6) 0.3265(4) 0.0924(2) 0.0172(8) Uani 1 1 d . U . . .
H38 H 1.014509 0.388488 0.110821 0.021 Uiso 1 1 calc R U . . .
C39 C 0.8208(6) 0.2481(4) 0.0169(2) 0.0191(8) Uani 1 1 d . U . . .
H39 H 0.930835 0.258585 -0.014162 0.023 Uiso 1 1 calc R U . . .
C41 C 0.4744(6) 0.1462(4) 0.0328(2) 0.0179(8) Uani 1 1 d . U . . .
C42 C 0.5121(6) 0.2191(3) 0.1107(2) 0.0159(8) Uani 1 1 d . U . . .
C43 C 0.3423(6) 0.1941(4) 0.1552(2) 0.0163(8) Uani 1 1 d . U . . .
H43 H 0.365539 0.241576 0.207502 0.020 Uiso 1 1 calc R U . . .
C44 C 0.1442(6) 0.1006(4) 0.1219(2) 0.0202(8) Uani 1 1 d . U . . .
C46 C 0.0046(7) 0.1259(4) 0.2396(3) 0.0274(9) Uani 1 1 d . U . . .
H46A H 0.122500 0.105614 0.270105 0.041 Uiso 1 1 calc R U . . .
H46B H -0.130463 0.093917 0.259278 0.041 Uiso 1 1 calc R U . . .
H46C H 0.042782 0.220717 0.244441 0.041 Uiso 1 1 calc R U . . .
C47 C 0.1047(6) 0.0319(4) 0.0433(2) 0.0196(8) Uani 1 1 d . U . . .
H47 H -0.034571 -0.029493 0.020360 0.024 Uiso 1 1 calc R U . . .
C48 C 0.2658(6) 0.0536(4) 0.0004(2) 0.0202(8) Uani 1 1 d . U . . .
H48 H 0.238297 0.005931 -0.052030 0.024 Uiso 1 1 calc R U . . .
O61 O 0.5243(7) 0.7327(4) 0.4831(2) 0.0556(10) Uani 1 1 d . U . . .
O62 O 0.3468(7) 0.8811(5) 0.4771(2) 0.0629(11) Uani 1 1 d . U . . .
H62 H 0.447620 0.914417 0.454340 0.094 Uiso 1 1 calc R U . . .
O63 O -0.1487(12) 0.5998(4) 0.6155(3) 0.0900(17) Uani 1 1 d . U . . .
O64 O -0.0038(6) 0.4401(5) 0.6073(2) 0.0583(11) Uani 1 1 d D U . . .
H64 H -0.139(7) 0.394(6) 0.621(4) 0.08(2) Uiso 1 1 d D . . . .
C57 C 0.3712(9) 0.7763(7) 0.4959(3) 0.0548(16) Uani 1 1 d . U . . .
C60 C -0.0048(12) 0.5487(8) 0.5989(4) 0.0659(19) Uani 1 1 d . U . . .
C58 C 0.1908(11) 0.7223(8) 0.5354(4) 0.039(2) Uani 0.765(17) 1 d . U P A 1
H58 H 0.067(8) 0.758(5) 0.546(3) 0.030(12) Uiso 1 1 d . . . . .
C59 C 0.1879(13) 0.6171(8) 0.5622(4) 0.039(2) Uani 0.765(17) 1 d . U P A 1
H59 H 0.332(9) 0.593(5) 0.560(3) 0.043(15) Uiso 1 1 d . . . . .
C58A C 0.060(3) 0.6720(17) 0.5616(10) 0.019(6) Uiso 0.235(17) 1 d . . P A 2
C59A C 0.251(4) 0.659(3) 0.5379(14) 0.028(6) Uiso 0.235(17) 1 d . . P A 2
O50 O 0.6444(4) 0.2959(3) 0.63990(15) 0.0230(6) Uani 1 1 d . U . . .
O51 O 0.2837(5) 0.2143(3) 0.61349(16) 0.0304(7) Uani 1 1 d . U . . .
O55 O 0.4428(4) 0.3860(3) 0.37155(16) 0.0237(6) Uani 1 1 d . U . . .
O56 O 0.1097(5) 0.3997(3) 0.37965(17) 0.0285(7) Uani 1 1 d . U . . .
C49 C 0.4603(7) 0.2746(4) 0.5973(2) 0.0210(8) Uani 1 1 d . U . . .
C52 C 0.4598(6) 0.3220(4) 0.5222(2) 0.0219(9) Uani 1 1 d . U . . .
H52 H 0.594679 0.353473 0.505683 0.026 Uiso 1 1 calc R U . . .
C53 C 0.2791(6) 0.3219(4) 0.4780(2) 0.0217(9) Uani 1 1 d . U . . .
H53 H 0.143831 0.288061 0.493798 0.026 Uiso 1 1 calc R U . . .
C54 C 0.2790(6) 0.3729(4) 0.4040(2) 0.0207(8) Uani 1 1 d . U . . .
O90 O 0.0271(7) 0.9982(5) 0.5028(3) 0.0533(10) Uani 1 1 d . U . . .
H90A H 0.123(10) 0.954(6) 0.482(4) 0.055(18) Uiso 1 1 d . . . . .
H90B H 0.122(15) 1.091(10) 0.534(6) 0.12(3) Uiso 1 1 d . . . . .
H91A H 0.814(5) 0.004(5) 0.446(3) 0.043(14) Uiso 1 1 d D . . . .
O91 O 0.6538(6) -0.0027(4) 0.4200(2) 0.0470(9) Uani 1 1 d D U . . .
H91B H 0.662(11) 0.086(8) 0.405(4) 0.08(2) Uiso 1 1 d . . . . .
O92 O 0.7005(6) 0.2241(4) 0.3737(2) 0.0381(8) Uani 1 1 d . U . . .
H92A H 0.604(13) 0.276(8) 0.376(5) 0.09(2) Uiso 1 1 d . . . . .
H92B H 0.826(13) 0.282(8) 0.378(4) 0.07(2) Uiso 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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
C11 O12 H12 109(4) . . ?
C20 O21 C22 116.7(3) . . ?
C2 N1 H1 112(3) . . ?
C2 N1 C5 109.4(3) . . ?
C2 N1 C10 113.2(3) . . ?
C5 N1 H1 108(3) . . ?
C5 N1 C10 108.5(3) . . ?
C10 N1 H1 106(3) . . ?
C15 N16 C17 117.0(3) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
N1 C2 C3 109.3(3) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.2(3) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4 109.8 . . ?
C3 C4 C6 108.2(3) . . ?
C3 C4 C9 108.5(3) . . ?
C6 C4 H4 109.8 . . ?
C6 C4 C9 110.7(3) . . ?
C9 C4 H4 109.8 . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C6 110.0(3) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C6 C5 107.9(3) . . ?
C4 C6 H6 108.3 . . ?
C5 C6 H6 108.3 . . ?
C7 C6 C4 113.8(3) . . ?
C7 C6 C5 110.2(3) . . ?
C7 C6 H6 108.3 . . ?
C6 C7 H7 117.5 . . ?
C8 C7 C6 125.0(4) . . ?
C8 C7 H7 117.5 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C4 C9 H9A 109.7 . . ?
C4 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C4 109.9(3) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N1 C10 C9 108.1(3) . . ?
N1 C10 H10 107.6 . . ?
N1 C10 C11 111.1(3) . . ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 114.6(3) . . ?
C11 C10 H10 107.6 . . ?
O12 C11 C10 110.5(3) . . ?
O12 C11 H11 109.6 . . ?
O12 C11 C13 109.6(3) . . ?
C10 C11 H11 109.6 . . ?
C13 C11 C10 107.9(3) . . ?
C13 C11 H11 109.6 . . ?
C14 C13 C11 120.0(3) . . ?
C14 C13 C18 118.3(3) . . ?
C18 C13 C11 121.6(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
N16 C15 C14 124.4(3) . . ?
N16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
N16 C17 C18 123.3(3) . . ?
N16 C17 C24 117.8(3) . . ?
C24 C17 C18 118.8(3) . . ?
C13 C18 C17 117.2(3) . . ?
C13 C18 C19 123.9(3) . . ?
C17 C18 C19 118.9(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
O21 C20 C19 125.9(3) . . ?
O21 C20 C23 113.4(3) . . ?
C19 C20 C23 120.8(3) . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23 119.9 . . ?
C24 C23 C20 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C17 C24 H24 119.4 . . ?
C23 C24 C17 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C35 O36 H36 113(5) . . ?
C44 O45 C46 117.2(3) . . ?
C26 N25 H25 111(3) . . ?
C26 N25 C30 114.2(3) . . ?
C30 N25 H25 108(3) . . ?
C31 N25 H25 107(3) . . ?
C31 N25 C26 108.5(3) . . ?
C31 N25 C30 108.2(3) . . ?
C39 N40 C41 116.4(3) . . ?
N25 C26 H26A 109.9 . . ?
N25 C26 H26B 109.9 . . ?
N25 C26 C27 108.7(3) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 C26 109.3(3) . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28 109.7 . . ?
C27 C28 C32 108.1(3) . . ?
C29 C28 C27 109.1(3) . . ?
C29 C28 H28 109.7 . . ?
C29 C28 C32 110.6(3) . . ?
C32 C28 H28 109.7 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.1(3) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N25 C30 C29 108.2(3) . . ?
N25 C30 H30 107.5 . . ?
N25 C30 C35 111.8(3) . . ?
C29 C30 H30 107.5 . . ?
C29 C30 C35 114.0(3) . . ?
C35 C30 H30 107.5 . . ?
N25 C31 H31A 109.7 . . ?
N25 C31 H31B 109.7 . . ?
N25 C31 C32 109.9(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C28 C32 C31 107.8(3) . . ?
C28 C32 H32 108.2 . . ?
C31 C32 H32 108.2 . . ?
C33 C32 C28 113.3(3) . . ?
C33 C32 C31 110.9(3) . . ?
C33 C32 H32 108.2 . . ?
C32 C33 H33 117.9 . . ?
C34 C33 C32 124.3(4) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
O36 C35 C30 110.2(3) . . ?
O36 C35 H35 109.4 . . ?
O36 C35 C37 110.5(3) . . ?
C30 C35 H35 109.4 . . ?
C37 C35 C30 108.1(3) . . ?
C37 C35 H35 109.4 . . ?
C38 C37 C35 120.0(3) . . ?
C38 C37 C42 118.3(3) . . ?
C42 C37 C35 121.7(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
N40 C39 C38 124.3(4) . . ?
N40 C39 H39 117.8 . . ?
C38 C39 H39 117.8 . . ?
N40 C41 C42 123.8(3) . . ?
N40 C41 C48 117.3(3) . . ?
C48 C41 C42 118.9(4) . . ?
C37 C42 C41 117.2(3) . . ?
C37 C42 C43 123.6(3) . . ?
C41 C42 C43 119.3(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.2 . . ?
O45 C44 C43 125.1(4) . . ?
O45 C44 C47 114.1(3) . . ?
C43 C44 C47 120.8(4) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47 119.9 . . ?
C48 C47 C44 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C41 C48 H48 119.4 . . ?
C47 C48 C41 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C57 O62 H62 109.5 . . ?
C60 O63 C58A 57.6(7) . . ?
C60 O64 H64 110(4) . . ?
O61 C57 O62 125.0(5) . . ?
O61 C57 C58 127.9(7) . . ?
O61 C57 C59A 95.1(11) . . ?
O62 C57 C58 107.1(6) . . ?
O62 C57 C59A 139.9(11) . . ?
O63 C60 C59 122.7(7) . . ?
O63 C60 C58A 79.5(9) . . ?
O64 C60 O63 125.0(7) . . ?
O64 C60 C59 112.3(7) . . ?
O64 C60 C58A 153.9(9) . . ?
C57 C58 H58 128(3) . . ?
C59 C58 C57 117.5(8) . . ?
C59 C58 H58 114(3) . . ?
C60 C59 H59 126(3) . . ?
C58 C59 C60 120.6(7) . . ?
C58 C59 H59 113(3) . . ?
O63 C58A H58 120(3) . . ?
C60 C58A O63 42.9(5) . . ?
C60 C58A H58 163(3) . . ?
C59A C58A O63 141.6(17) . . ?
C59A C58A C60 99.0(16) . . ?
C59A C58A H58 98(4) . . ?
C57 C59A H59 123(4) . . ?
C58A C59A C57 113(2) . . ?
C58A C59A H59 121(4) . . ?
O50 C49 C52 117.0(4) . . ?
O51 C49 O50 123.8(4) . . ?
O51 C49 C52 119.2(3) . . ?
C49 C52 H52 118.6 . . ?
C53 C52 C49 122.8(4) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 118.6 . . ?
C52 C53 C54 122.8(4) . . ?
C54 C53 H53 118.6 . . ?
O55 C54 O56 125.4(4) . . ?
O55 C54 C53 119.1(3) . . ?
O56 C54 C53 115.6(4) . . ?
H90A O90 H90B 108(6) . . ?
H91A O91 H91B 107(5) . . ?
H92A O92 H92B 102(6) . . ?
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
O12 H12 0.73(5) . ?
O12 C11 1.418(4) . ?
O21 C20 1.361(5) . ?
O21 C22 1.431(5) . ?
N1 H1 0.93(5) . ?
N1 C2 1.498(5) . ?
N1 C5 1.503(5) . ?
N1 C10 1.517(5) . ?
N16 C15 1.318(5) . ?
N16 C17 1.368(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.531(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(5) . ?
C4 H4 1.0000 . ?
C4 C6 1.537(5) . ?
C4 C9 1.542(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.543(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.504(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.315(6) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.548(5) . ?
C11 H11 1.0000 . ?
C11 C13 1.518(5) . ?
C13 C14 1.375(5) . ?
C13 C18 1.428(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.430(5) . ?
C17 C24 1.414(6) . ?
C18 C19 1.430(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(5) . ?
C20 C23 1.416(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9500 . ?
O36 H36 0.83(7) . ?
O36 C35 1.420(4) . ?
O45 C44 1.362(5) . ?
O45 C46 1.423(5) . ?
N25 H25 0.98(5) . ?
N25 C26 1.509(5) . ?
N25 C30 1.513(5) . ?
N25 C31 1.507(5) . ?
N40 C39 1.323(5) . ?
N40 C41 1.371(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.536(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.530(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(5) . ?
C28 C32 1.544(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.539(5) . ?
C30 H30 1.0000 . ?
C30 C35 1.546(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.544(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.495(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.307(6) . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
C35 H35 1.0000 . ?
C35 C37 1.524(5) . ?
C37 C38 1.375(5) . ?
C37 C42 1.420(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.422(5) . ?
C41 C48 1.419(5) . ?
C42 C43 1.427(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(5) . ?
C44 C47 1.416(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.361(6) . ?
C48 H48 0.9500 . ?
O61 C57 1.253(8) . ?
O62 H62 0.8400 . ?
O62 C57 1.289(8) . ?
O63 C60 1.263(9) . ?
O63 C58A 1.827(19) . ?
O64 H64 0.97(3) . ?
O64 C60 1.222(9) . ?
C57 C58 1.472(9) . ?
C57 C59A 1.64(3) . ?
C60 C59 1.544(12) . ?
C60 C58A 1.569(19) . ?
C58 H58 1.02(5) . ?
C58 C59 1.310(12) . ?
C59 H59 1.05(6) . ?
C58A H58 1.01(5) . ?
C58A C59A 1.40(3) . ?
C59A H59 1.10(6) . ?
O50 C49 1.267(5) . ?
O51 C49 1.246(5) . ?
O55 C54 1.259(5) . ?
O56 C54 1.262(5) . ?
C49 C52 1.499(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.325(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.501(5) . ?
O90 H90A 0.96(7) . ?
O90 H90B 1.03(10) . ?
O91 H91A 1.06(3) . ?
O91 H91B 1.03(8) . ?
O92 H92A 0.97(9) . ?
O92 H92B 0.86(8) . ?
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
O12 C11 C13 C14 -18.6(5) . . . . ?
O12 C11 C13 C18 164.2(3) . . . . ?
O21 C20 C23 C24 -177.0(3) . . . . ?
N1 C2 C3 C4 7.1(4) . . . . ?
N1 C5 C6 C4 7.9(4) . . . . ?
N1 C5 C6 C7 132.7(3) . . . . ?
N1 C10 C11 O12 -84.2(4) . . . . ?
N1 C10 C11 C13 156.1(3) . . . . ?
N16 C17 C18 C13 1.4(5) . . . . ?
N16 C17 C18 C19 -179.1(3) . . . . ?
N16 C17 C24 C23 -179.8(4) . . . . ?
C2 N1 C5 C6 56.4(4) . . . . ?
C2 N1 C10 C9 -60.5(4) . . . . ?
C2 N1 C10 C11 66.0(4) . . . . ?
C2 C3 C4 C6 56.5(4) . . . . ?
C2 C3 C4 C9 -63.6(4) . . . . ?
C3 C4 C6 C5 -64.7(4) . . . . ?
C3 C4 C6 C7 172.7(3) . . . . ?
C3 C4 C9 C10 58.6(4) . . . . ?
C4 C6 C7 C8 -132.7(4) . . . . ?
C4 C9 C10 N1 1.3(4) . . . . ?
C4 C9 C10 C11 -123.2(3) . . . . ?
C5 N1 C2 C3 -65.2(4) . . . . ?
C5 N1 C10 C9 61.2(4) . . . . ?
C5 N1 C10 C11 -172.4(3) . . . . ?
C5 C6 C7 C8 106.0(5) . . . . ?
C6 C4 C9 C10 -59.9(4) . . . . ?
C9 C4 C6 C5 54.0(4) . . . . ?
C9 C4 C6 C7 -68.6(4) . . . . ?
C9 C10 C11 O12 38.6(4) . . . . ?
C9 C10 C11 C13 -81.1(4) . . . . ?
C10 N1 C2 C3 55.9(4) . . . . ?
C10 N1 C5 C6 -67.5(4) . . . . ?
C10 C11 C13 C14 101.7(4) . . . . ?
C10 C11 C13 C18 -75.5(4) . . . . ?
C11 C13 C14 C15 -176.6(3) . . . . ?
C11 C13 C18 C17 175.5(3) . . . . ?
C11 C13 C18 C19 -3.9(5) . . . . ?
C13 C14 C15 N16 0.8(6) . . . . ?
C13 C18 C19 C20 178.7(4) . . . . ?
C14 C13 C18 C17 -1.6(5) . . . . ?
C14 C13 C18 C19 178.9(3) . . . . ?
C15 N16 C17 C18 -0.1(5) . . . . ?
C15 N16 C17 C24 179.1(3) . . . . ?
C17 N16 C15 C14 -1.1(6) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C18 C17 C24 C23 -0.6(5) . . . . ?
C18 C19 C20 O21 178.1(3) . . . . ?
C18 C19 C20 C23 -1.4(5) . . . . ?
C19 C20 C23 C24 2.6(6) . . . . ?
C20 C23 C24 C17 -1.6(6) . . . . ?
C22 O21 C20 C19 -1.1(5) . . . . ?
C22 O21 C20 C23 178.4(3) . . . . ?
C24 C17 C18 C13 -177.8(3) . . . . ?
C24 C17 C18 C19 1.8(5) . . . . ?
O36 C35 C37 C38 -18.5(4) . . . . ?
O36 C35 C37 C42 164.2(3) . . . . ?
O45 C44 C47 C48 -176.2(3) . . . . ?
N25 C26 C27 C28 7.6(4) . . . . ?
N25 C30 C35 O36 -79.7(4) . . . . ?
N25 C30 C35 C37 159.5(3) . . . . ?
N25 C31 C32 C28 6.9(4) . . . . ?
N25 C31 C32 C33 131.5(3) . . . . ?
N40 C41 C42 C37 1.5(5) . . . . ?
N40 C41 C42 C43 -178.4(3) . . . . ?
N40 C41 C48 C47 179.1(3) . . . . ?
C26 N25 C30 C29 -58.9(4) . . . . ?
C26 N25 C30 C35 67.5(4) . . . . ?
C26 N25 C31 C32 57.7(4) . . . . ?
C26 C27 C28 C29 -63.9(4) . . . . ?
C26 C27 C28 C32 56.4(4) . . . . ?
C27 C28 C29 C30 59.3(4) . . . . ?
C27 C28 C32 C31 -64.6(4) . . . . ?
C27 C28 C32 C33 172.2(3) . . . . ?
C28 C29 C30 N25 0.1(4) . . . . ?
C28 C29 C30 C35 -124.9(3) . . . . ?
C28 C32 C33 C34 -124.7(5) . . . . ?
C29 C28 C32 C31 54.7(4) . . . . ?
C29 C28 C32 C33 -68.4(4) . . . . ?
C29 C30 C35 O36 43.5(4) . . . . ?
C29 C30 C35 C37 -77.3(4) . . . . ?
C30 N25 C26 C27 54.4(4) . . . . ?
C30 N25 C31 C32 -66.8(4) . . . . ?
C30 C35 C37 C38 102.2(4) . . . . ?
C30 C35 C37 C42 -75.2(4) . . . . ?
C31 N25 C26 C27 -66.3(4) . . . . ?
C31 N25 C30 C29 62.1(4) . . . . ?
C31 N25 C30 C35 -171.5(3) . . . . ?
C31 C32 C33 C34 113.9(5) . . . . ?
C32 C28 C29 C30 -59.4(4) . . . . ?
C35 C37 C38 C39 -176.8(3) . . . . ?
C35 C37 C42 C41 175.7(3) . . . . ?
C35 C37 C42 C43 -4.4(5) . . . . ?
C37 C38 C39 N40 0.9(6) . . . . ?
C37 C42 C43 C44 179.7(3) . . . . ?
C38 C37 C42 C41 -1.7(5) . . . . ?
C38 C37 C42 C43 178.1(3) . . . . ?
C39 N40 C41 C42 -0.1(5) . . . . ?
C39 N40 C41 C48 179.4(3) . . . . ?
C41 N40 C39 C38 -1.1(5) . . . . ?
C41 C42 C43 C44 -0.5(5) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
C42 C41 C48 C47 -1.5(5) . . . . ?
C42 C43 C44 O45 176.8(3) . . . . ?
C42 C43 C44 C47 -2.0(5) . . . . ?
C43 C44 C47 C48 2.7(5) . . . . ?
C44 C47 C48 C41 -1.0(6) . . . . ?
C46 O45 C44 C43 -0.9(5) . . . . ?
C46 O45 C44 C47 177.9(3) . . . . ?
C48 C41 C42 C37 -178.0(3) . . . . ?
C48 C41 C42 C43 2.2(5) . . . . ?
O61 C57 C58 C59 1.3(9) . . . . ?
O61 C57 C59A C58A -179.4(14) . . . . ?
O62 C57 C58 C59 -177.6(5) . . . . ?
O62 C57 C59A C58A 0(2) . . . . ?
O63 C60 C59 C58 -10.9(10) . . . . ?
O63 C60 C58A C59A 175.0(13) . . . . ?
O63 C58A C59A C57 -173.7(14) . . . . ?
O64 C60 C59 C58 167.1(6) . . . . ?
O64 C60 C58A O63 161.5(19) . . . . ?
O64 C60 C58A C59A -23(3) . . . . ?
C57 C58 C59 C60 -175.5(5) . . . . ?
C60 O63 C58A C59A -8(2) . . . . ?
C60 C58A C59A C57 -179.2(12) . . . . ?
C58A O63 C60 O64 -170.2(10) . . . . ?
O50 C49 C52 C53 -170.6(4) . . . . ?
O51 C49 C52 C53 11.3(6) . . . . ?
C49 C52 C53 C54 178.2(4) . . . . ?
C52 C53 C54 O55 18.3(6) . . . . ?
C52 C53 C54 O56 -161.5(4) . . . . ?
