s-Block metal ions induce structural transformations between figure-eight and double trefoil knots
Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin; Chemical Science 11 (2020) 1226–1232; doi:10.1039/C9SC05796J

data_1557441
_publ_section_title
;
 s-Block metal ions induce structural transformations between figure-eight
 and double trefoil knots
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1226
_journal_page_last               1232
_journal_paper_doi               10.1039/C9SC05796J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C170 H180 Ba2 F6 N24 O19 Rh6 S3, 4(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C190 H252 Ba2 F30 N24 O60 Rh6 S14'
_chemical_formula_weight         5743.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-18
_audit_creation_method
; 
Olex2 1.2-beta 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.419(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   72.911(5)
_cell_length_b                   20.9282(14)
_cell_length_c                   33.246(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      3.61
_cell_volume                     48661(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173.05
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       88
_diffrn_reflns_limit_h_min       -88
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            245168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.053
_diffrn_reflns_theta_min         2.766
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.125
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1193 before and 0.0955 after correction. 
The Ratio of minimum to maximum transmission is 0.7308. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             23328
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.503
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2061
_refine_ls_number_reflns         46319
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0929
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38886
_reflns_number_total             46319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           3a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_database_code               1557441
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 
2. Restrained distances 
 C103-C104 = C105-C106 = C107-C103 = C115-C116 
 1.4 with sigma of 0.02 
 C116-C117 = C117-C113 = C124-C125 = C125-C126 
 1.4 with sigma of 0.02 
 C126-C127 = C154-C155 
 1.4 with sigma of 0.02 
 C113-C118 = C117-C122 = C126-C131 = C127-C132 
 1.5 with sigma of 0.02 
 C144-C149 = C154-C159 
 1.5 with sigma of 0.02 
 S6'-C268 
 1.8 with sigma of 0.02 
 S2'-O10' = S2'-O11' = S2'-O12' = S3-O13 
 1.43 with sigma of 0.02 
 S6-O22 = S6-O23 = S6-O24 = S6'-O22' = S6'-O23' = S6'-O24' 
 1.43 with sigma of 0.02 
 S4-O17 = S5-O19 = S5-O20 = S5-O21 
 1.43 with sigma of 0.02 
 O22'-O23' = O22'-O24' = O23'-O24' 
 2.4 with sigma of 0.03 
 C164-F4 = C164-F5 = C164-F6 = C264-F4' = C264-F5' = C264-F6' 
 1.32 with sigma of 0.02 
 C165-F8 = C265-F7' = C265-F8' = C265-F9' 
 1.32 with sigma of 0.02 
 C167-F13 = C167-F14 = C167-F15 
 1.32 with sigma of 0.02 
 C168-F16 = C168-F17 = C168-F18 = C268-F16' = C268-F17' = C268-F18' 
 1.32 with sigma of 0.02 
 F7'-F8' = F7'-F9' = F8'-F9' = F16'-F17' = F16'-F18' = F17'-F18' 
 2.1 with sigma of 0.03 
 S6'-F17' 
 2.6 with sigma of 0.03 
 S21-O37 
 1.5 with sigma of 0.02 
 S11-C173 = S11-C174 = S21-C273 = S21-C274 
 1.8 with sigma of 0.02 
 C176-O40 = C177-O41 = C178-O42 = C278-O42' = C179-O44 
 1.42 with sigma of 0.02 
 O38-H38A 
 0.87 with sigma of 0.01 
 H44A-O12 
 1.8 with sigma of 0.15 
 C175-H38A 
 1.928073 with sigma of 0.02 
 Ba1-H38A 
 3.17753 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
C103 \\sim C104 \\sim C108 \\sim C203 \\sim C204 \\sim C208: within 2A with 
sigma of 0.02 and sigma for terminal atoms of 0.05 
C133 \\sim C134 \\sim C135 \\sim C138 \\sim C139 \\sim C233 \\sim C234 \\sim 
C235 \\sim C238 \\sim C239: within 2A with sigma of 0.02 and sigma for terminal 
atoms of 0.05 
O10 \\sim O10': within 2A with sigma of 0.02 and sigma for terminal atoms of 
0.05 
O14 \\sim O14': within 2A with sigma of 0.02 and sigma for terminal atoms of 
0.05 
C165 \\sim F8 \\sim C265 \\sim F8': within 2A with sigma of 0.02 and sigma for 
terminal atoms of 0.05 
O24 \\sim C268: within 2A with sigma of 0.02 and sigma for terminal atoms of 
0.05 
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, 
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, 
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, 
Uanis(C112) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq, 
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, 
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq, 
Uanis(C212) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq, 
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, 
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq, 
Uanis(C142) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq, Uanis(C235) \\sim Ueq, 
Uanis(C236) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C238) \\sim Ueq, 
Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq, Uanis(C241) \\sim Ueq, 
Uanis(C242) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(S2) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) 
\\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, 
Uanis(F6) \\sim Ueq, Uanis(S2') \\sim Ueq, Uanis(O10') \\sim Ueq, Uanis(O11') 
\\sim Ueq, Uanis(O12') \\sim Ueq: with sigma of 0.02 and sigma for terminal 
atoms of 0.04 
Uanis(C264) \\sim Ueq, Uanis(F4') \\sim Ueq, Uanis(F5') \\sim Ueq, Uanis(F6') 
\\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, 
Uanis(O15) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) 
\\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms 
of 0.04 
Uanis(S3') \\sim Ueq, Uanis(O13') \\sim Ueq, Uanis(O14') \\sim Ueq, Uanis(O15') 
\\sim Ueq, Uanis(C265) \\sim Ueq, Uanis(F7') \\sim Ueq, Uanis(F8') \\sim Ueq, 
Uanis(F9') \\sim Ueq, Uanis(S6) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) 
\\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.02 and sigma for terminal 
atoms of 0.04 
Uanis(C168) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) 
\\sim Ueq, Uanis(S6') \\sim Ueq, Uanis(O22') \\sim Ueq, Uanis(O23') \\sim Ueq, 
Uanis(C268) \\sim Ueq, Uanis(F16') \\sim Ueq, Uanis(F17') \\sim Ueq, 
Uanis(F18') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(S11) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(S21) 
\\sim Ueq, Uanis(C178) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(C278) \\sim Ueq, 
Uanis(O42') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(C113) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, 
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20) 
\\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(F13) \\sim Ueq, 
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.02 and sigma for 
terminal atoms of 0.04 
Uanis(C176) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(O41) 
\\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C121) \\sim Ueq, 
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.02 and sigma for 
terminal atoms of 0.04 
Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq, 
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(O43) 
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 
Uanis(O24') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C173) = Uanis(C273) 
Uanis(C174) = Uanis(C274) 
4. Others 
 Sof(C203)=Sof(C204)=Sof(C205)=Sof(C206)=Sof(C207)=Sof(C208)=Sof(H20A)= 
 Sof(H20B)=Sof(H20C)=Sof(C209)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C210)= 
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C211)=Sof(H21D)=Sof(H21E)=Sof(H21F)= 
 Sof(C212)=Sof(H21G)=Sof(H21H)=Sof(H21I)=1-FVAR(1) 
 Sof(C103)=Sof(C104)=Sof(C105)=Sof(C106)=Sof(C107)=Sof(C108)=Sof(H10A)= 
 Sof(H10B)=Sof(H10C)=Sof(C109)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C110)= 
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)= 
 Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(1) 
 Sof(C233)=Sof(C234)=Sof(C235)=Sof(C236)=Sof(C237)=Sof(C238)=Sof(H23A)= 
 Sof(H23B)=Sof(H23C)=Sof(C239)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C240)= 
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C241)=Sof(H24D)=Sof(H24E)=Sof(H24F)= 
 Sof(C242)=Sof(H24G)=Sof(H24H)=Sof(H24I)=1-FVAR(2) 
 Sof(C133)=Sof(C134)=Sof(C135)=Sof(C136)=Sof(C137)=Sof(C138)=Sof(H13A)= 
 Sof(H13B)=Sof(H13C)=Sof(C139)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C140)= 
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C141)=Sof(H14D)=Sof(H14E)=Sof(H14F)= 
 Sof(C142)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(2) 
 Sof(S3')=Sof(O13')=Sof(O14')=Sof(O15')=Sof(C265)=Sof(F7')=Sof(F8')=Sof(F9')=1- 
 FVAR(3) 
 Sof(S3)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(C165)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3) 
 Sof(S6')=Sof(O22')=Sof(O23')=Sof(O24')=Sof(C268)=Sof(F16')=Sof(F17')= 
 Sof(F18')=1-FVAR(4) 
 Sof(S6)=Sof(O22)=Sof(O23)=Sof(O24)=Sof(C168)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4) 
 Sof(S2')=Sof(O10')=Sof(O11')=Sof(O12')=Sof(C264)=Sof(F4')=Sof(F5')=Sof(F6')=1- 
 FVAR(5) 
 Sof(S2)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C164)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(5) 
 Sof(S21)=Sof(C273)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C274)=Sof(H27D)= 
 Sof(H27E)=Sof(H27F)=1-FVAR(6) 
 Sof(S11)=Sof(C173)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C174)=Sof(H17D)= 
 Sof(H17E)=Sof(H17F)=FVAR(6) 
 Sof(C278)=Sof(O42')=1-FVAR(7) 
 Sof(C178)=Sof(O42)=FVAR(7) 
5.a : 
 C203(C204,C205,C206,C207,C208,C209,C210,C211,C212,C133,C134,C135,C136,C137, 
 C138,C139,C140,C141,C142,C233,C234,C235,C236,C237,C238,C239,C240,C241,C242,S2, 
 O10,O11,O12,C164,F4,F5,F6,S2',O10',O11',O12',C264,F4',F5',F6',S3,O13,O14,O15, 
 C165,F7,F8,F9,S3',O13',O14',O15',C265,F7',F8',F9',S6,O22,O23,O24,C168,F16,F17, 
 F18,S6',O22',O23',O24',C268,F16',F17',F18',O7,O8,O9,O16,O17,O18,O19,O20,O21,S1, 
 S4,S5,F1,F2,F3,F10,F11,F12,F13,F14,F15,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12, 
 C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,C25,C26,C27,C28,C29,C30,C31, 
 C32,C33,C34,C35,C36,C37,C38,C39,C40,C41,C42,C43,C44,C45,C46,C47,C48,C49,C50, 
 C51,C52,C53,C54,C55,C56,C57,C58,C59,C60,C61,C62,C63,C64,C65,C66,C67,C68,C69, 
 C70,C71,C72,C73,C74,C75,C76,C77,C78,C79,C80,C81,C82,C83,C84,C85,C86,C87,C88, 
 C89,C90,C91,C92,C93,C94,C95,C96,C97,C98,C99,C100,C101,C102,C113,C114,C115,C116, 
 C117,C118,C119,C120,C121,C122,C123,C124,C125,C126,C127,C128,C129,C130,C131, 
 C132,C143,C144,C145,C146,C147,C148,C149,C150,C151,C152,C153,C154,C155,C156, 
 C157,C158,C159,C160,C161,C162,C163,C166,C167,O37,S11,C173,C174,S21,C273,C274, 
 C175,C176,C177,O38,H38A,O39,H39A,H39B,O40,O41,C178,O42,C278,O42',C179,O43,O44) 
5.b Secondary CH2 refined with riding coordinates: 
 C49(H49A,H49B), C56(H56A,H56B), C69(H69A,H69B), C76(H76A,H76B), C89(H89A, 
 H89B), C96(H96A,H96B) 
5.c Me refined with riding coordinates: 
 C108(H10A,H10B,H10C), C112(H11G,H11H,H11I), C211(H21D,H21E,H21F), C238(H23A, 
 H23B,H23C), C239(H23D,H23E,H23F), C241(H24D,H24E,H24F), C118(H11J,H11K,H11L), 
 C122(H12G,H12H,H12I), C173(H17A,H17B,H17C), C274(H27D,H27E,H27F), C175(H17G, 
 H17H,H17I) 
5.d Aromatic/amide H refined with riding coordinates: 
 N14(H14), N15(H15), N18(H18), N19(H19), N22(H22), N23(H23), C4(H4), C5(H5), 
 C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18A), C19(H19A), 
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), 
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), 
 C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C58(H58), 
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), 
 C71(H71), C72(H72), C74(H74), C75(H75), C78(H78), C79(H79), C81(H81), C82(H82), 
  C83(H83), C84(H84), C86(H86), C87(H87), C91(H91), C92(H92), C94(H94), 
 C95(H95), C98(H98), C99(H99), C101(H101), C102(H102) 
5.e Idealised Me refined as rotating group: 
 C109(H10D,H10E,H10F), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C208(H20A, 
 H20B,H20C), C209(H20D,H20E,H20F), C210(H21A,H21B,H21C), C212(H21G,H21H,H21I), 
 C138(H13A,H13B,H13C), C139(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D, 
 H14E,H14F), C142(H14G,H14H,H14I), C240(H24A,H24B,H24C), C242(H24G,H24H,H24I), 
 C119(H11M,H11N,H11O), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C128(H12J, 
 H12K,H12L), C129(H12M,H12N,H12O), C130(H13G,H13H,H13I), C131(H13J,H13K,H13L), 
 C132(H13M,H13N,H13O), C148(H14J,H14K,H14L), C149(H14M,H14N,H14O), C150(H15A, 
 H15B,H15C), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C158(H15J,H15K,H15L), 
 C159(H15M,H15N,H15O), C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C162(H16G, 
 H16H,H16I), C174(H17D,H17E,H17F), C273(H27A,H27B,H27C), C179(H17J,H17K,H17L) 
5.f Idealised tetrahedral OH refined as rotating group: 
 O44(H44A) 
;
_shelx_res_checksum              8775
_shelx_fab_checksum              69781
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'