H-bond-induced luminescence enhancement in a Pt<sub>1</sub>Ag<sub>30</sub> nanocluster and its application in methanol detection.
Wang, Silan; Li, Qinzhen; Yang, Sha; Yu, Haizhu; Chai, Jinsong; Zhu, Manzhou; Nanoscale 14 (2022) 16647–16654; doi:10.1039/d2nr03387a

data_1568043
_publ_section_title
;
 H-bond-induced luminescence enhancement in a
 Pt<sub>1</sub>Ag<sub>30</sub> nanocluster and its application in methanol
 detection.
;
_journal_issue                   44
_journal_name_full               Nanoscale
_journal_page_first              16647
_journal_page_last               16654
_journal_paper_doi               10.1039/d2nr03387a
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety
'C240 H302 Ag30 Cl5 N4 P8 Pt S14, 5(C H2 Cl2), 3(C24 H20 B), C7 H8, 9(C H2 Cl2)'
_chemical_formula_sum            'C333 H398 Ag30 B3 Cl33 N4 P8 Pt S14'
_chemical_formula_weight         9786.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.7550(10)
_cell_angle_beta                 100.9060(10)
_cell_angle_gamma                100.2480(10)
_cell_formula_units_Z            2
_cell_length_a                   21.6934(3)
_cell_length_b                   23.8539(3)
_cell_length_c                   34.4020(5)
_cell_measurement_reflns_used    105358
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.26
_cell_measurement_theta_min      3.81
_cell_volume                     16989.5(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            124446
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.603
_diffrn_reflns_theta_max         66.603
_diffrn_reflns_theta_min         4.730
_exptl_absorpt_coefficient_mu    18.211
_exptl_absorpt_correction_T_max  0.4446
_exptl_absorpt_correction_T_min  0.0371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       block
_exptl_crystal_F_000             8908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.202
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3521
_refine_ls_number_reflns         56983
_refine_ls_number_restraints     1965
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+105.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44329
_reflns_number_total             56983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr03387a2.cif
_cod_data_source_block           PtAg30
_cod_database_code               1568043
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.283
_shelx_estimated_absorpt_t_min   0.067
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl25-C76 = Cl22-C76
 1.71 with sigma of 0.01
 Cl52-C49 = Cl7-C49
 1.71 with sigma of 0.01
 C62-C48
 1.5 with sigma of 0.01
 C62-C30 \\sim C62-C1AA
 with sigma of 0.02
3. Rigid bond restraints
 C1AA, C30, C48, C78, C62, C53, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C01X) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C08F) \\sim Ueq,
Uanis(C0A0) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C09T) \\sim Ueq,
Uanis(C09L) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq,
Uanis(C04D) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C04T) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq,
Uanis(C04X) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C051) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C055) \\sim Ueq,
Uanis(C056) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05B) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq,
Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq, Uanis(C05H) \\sim Ueq,
Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05K) \\sim Ueq,
Uanis(C05L) \\sim Ueq, Uanis(C05M) \\sim Ueq, Uanis(C05N) \\sim Ueq,
Uanis(C05O) \\sim Ueq, Uanis(C05P) \\sim Ueq, Uanis(C05Q) \\sim Ueq,
Uanis(C05R) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C05T) \\sim Ueq,
Uanis(C05U) \\sim Ueq, Uanis(C05V) \\sim Ueq, Uanis(C05W) \\sim Ueq,
Uanis(C05X) \\sim Ueq, Uanis(C08N) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C08I) \\sim Ueq, Uanis(C05Y) \\sim Ueq,
Uanis(C05Z) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C061) \\sim Ueq,
Uanis(C062) \\sim Ueq, Uanis(C063) \\sim Ueq, Uanis(C064) \\sim Ueq,
Uanis(C065) \\sim Ueq, Uanis(C066) \\sim Ueq, Uanis(C067) \\sim Ueq,
Uanis(C068) \\sim Ueq, Uanis(C069) \\sim Ueq, Uanis(C06A) \\sim Ueq,
Uanis(C06B) \\sim Ueq, Uanis(C06C) \\sim Ueq, Uanis(C06D) \\sim Ueq,
Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq, Uanis(C095) \\sim Ueq,
Uanis(C0AH) \\sim Ueq, Uanis(C08D) \\sim Ueq, Uanis(C0AB) \\sim Ueq,
Uanis(C09M) \\sim Ueq, Uanis(C06H) \\sim Ueq, Uanis(C06J) \\sim Ueq,
Uanis(C06K) \\sim Ueq, Uanis(C06L) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06P) \\sim Ueq, Uanis(C06Q) \\sim Ueq,
Uanis(C06R) \\sim Ueq, Uanis(C06S) \\sim Ueq, Uanis(C06T) \\sim Ueq,
Uanis(C06U) \\sim Ueq, Uanis(C06V) \\sim Ueq, Uanis(C06W) \\sim Ueq,
Uanis(C06X) \\sim Ueq, Uanis(C06Y) \\sim Ueq, Uanis(C06Z) \\sim Ueq,
Uanis(C070) \\sim Ueq, Uanis(C071) \\sim Ueq, Uanis(C072) \\sim Ueq,
Uanis(C073) \\sim Ueq, Uanis(C074) \\sim Ueq, Uanis(C075) \\sim Ueq,
Uanis(C077) \\sim Ueq, Uanis(C078) \\sim Ueq, Uanis(C079) \\sim Ueq,
Uanis(C07A) \\sim Ueq, Uanis(C07B) \\sim Ueq, Uanis(C07C) \\sim Ueq,
Uanis(C07D) \\sim Ueq, Uanis(C07E) \\sim Ueq, Uanis(C07F) \\sim Ueq,
Uanis(C07G) \\sim Ueq, Uanis(C07H) \\sim Ueq, Uanis(C07I) \\sim Ueq,
Uanis(C07J) \\sim Ueq, Uanis(C07K) \\sim Ueq, Uanis(C07L) \\sim Ueq,
Uanis(C07M) \\sim Ueq, Uanis(C07N) \\sim Ueq, Uanis(C07O) \\sim Ueq,
Uanis(C07Q) \\sim Ueq, Uanis(C07R) \\sim Ueq, Uanis(C07S) \\sim Ueq,
Uanis(C07T) \\sim Ueq, Uanis(C07U) \\sim Ueq, Uanis(C07V) \\sim Ueq,
Uanis(C07W) \\sim Ueq, Uanis(C07X) \\sim Ueq, Uanis(C07Y) \\sim Ueq,
Uanis(C07Z) \\sim Ueq, Uanis(C081) \\sim Ueq, Uanis(C082) \\sim Ueq,
Uanis(C084) \\sim Ueq, Uanis(C085) \\sim Ueq, Uanis(C086) \\sim Ueq,
Uanis(C087) \\sim Ueq, Uanis(C088) \\sim Ueq, Uanis(C089) \\sim Ueq,
Uanis(C08A) \\sim Ueq, Uanis(C08B) \\sim Ueq, Uanis(C09A) \\sim Ueq,
Uanis(C09V) \\sim Ueq, Uanis(C07P) \\sim Ueq, Uanis(C080) \\sim Ueq,
Uanis(C076) \\sim Ueq, Uanis(C08C) \\sim Ueq, Uanis(C08E) \\sim Ueq,
Uanis(C08G) \\sim Ueq, Uanis(C08H) \\sim Ueq, Uanis(C08J) \\sim Ueq,
Uanis(C08K) \\sim Ueq, Uanis(C08L) \\sim Ueq, Uanis(C08M) \\sim Ueq,
Uanis(C08O) \\sim Ueq, Uanis(C08P) \\sim Ueq, Uanis(C08S) \\sim Ueq,
Uanis(C08T) \\sim Ueq, Uanis(C08U) \\sim Ueq, Uanis(C08W) \\sim Ueq,
Uanis(C08X) \\sim Ueq, Uanis(C08Y) \\sim Ueq, Uanis(C08Z) \\sim Ueq,
Uanis(C090) \\sim Ueq, Uanis(C091) \\sim Ueq, Uanis(C092) \\sim Ueq,
Uanis(C093) \\sim Ueq, Uanis(C096) \\sim Ueq, Uanis(C097) \\sim Ueq,
Uanis(C099) \\sim Ueq, Uanis(C09B) \\sim Ueq, Uanis(C09C) \\sim Ueq,
Uanis(C09D) \\sim Ueq, Uanis(C09E) \\sim Ueq, Uanis(C09F) \\sim Ueq,
Uanis(C09G) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C09H) \\sim Ueq,
Uanis(C09J) \\sim Ueq, Uanis(C09K) \\sim Ueq, Uanis(C09N) \\sim Ueq,
Uanis(C09P) \\sim Ueq, Uanis(C09Q) \\sim Ueq, Uanis(C09R) \\sim Ueq,
Uanis(C09S) \\sim Ueq, Uanis(C09U) \\sim Ueq, Uanis(C09W) \\sim Ueq,
Uanis(C09X) \\sim Ueq, Uanis(C09Z) \\sim Ueq, Uanis(C0A1) \\sim Ueq,
Uanis(C0A3) \\sim Ueq, Uanis(C0A4) \\sim Ueq, Uanis(C0A6) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C0AC) \\sim Ueq, Uanis(C0AD) \\sim Ueq,
Uanis(C0AE) \\sim Ueq, Uanis(C0AF) \\sim Ueq, Uanis(C0AG) \\sim Ueq,
Uanis(C0AI) \\sim Ueq, Uanis(C0A8) \\sim Ueq, Uanis(C0AK) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C0AM) \\sim Ueq, Uanis(C0AJ)
\\sim Ueq, Uanis(C0AN) \\sim Ueq, Uanis(C0AO) \\sim Ueq, Uanis(C0AP) \\sim Ueq,
Uanis(C0AQ) \\sim Ueq, Uanis(C0AT) \\sim Ueq, Uanis(C0AX) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C22) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: Ag0V(0.855) Ag1(0.145)
6.a Riding coordinates:
 C62(H62A,H62B,H62C)
6.b Ternary CH refined with riding coordinates:
 C02H(H02L), C02U(H02W), C033(H033), C03Q(H03Q), C03R(H03R), C03W(H03Y),
 C047(H047), C04C(H04K), C04W(H1AA), C04Y(H4AA), C055(H055), C05A(H05N),
 C05D(H05Q), C05J(H05Y), C05N(H05), C05O(H6AA), C05Q(H8AA), C05T(H1BA),
 C05W(H3BA), C05Y(H4BA), C062(H062), C06D(H06M), C06T(H06), C07A(H07I),
 C07F(H07O), C07J(H07R), C07K(H07S), C07N(H07X), C07U(H9BA), C07V(H0CA),
 C084(H084), C08C(H08K), C08J(H08R), C08O(H08V), C091(H091), C092(H092),
 C093(H093), C096(H096), C09H(H09I), C0AG(H0AH), C0AJ(H0AJ), C0AP(H0AP)
6.c Secondary CH2 refined with riding coordinates:
 C020(H02A,H02B), C024(H02C,H02D), C027(H02E,H02F), C02E(H02G,H02H), C02J(H02N,
 H02O), C02N(H02Q,H02R), C02P(H02T,H02U), C02W(H02X,H02Y), C038(H03A,H03B),
 C03G(H03C,H03E), C03I(H03F,H03G), C03N(H03L,H03N), C03O(H03O,H03P), C03S(H03S,
 H03T), C03T(H03U,H03V), C03U(H03W,H03X), C03Z(H03Z,H), C043(H04A,H04B),
 C044(H04C,H04D), C046(H04E,H04F), C04A(H04G,H04H), C04B(H04I,H04J), C04F(H04P,
 H04Q), C04H(H04R,H04S), C04J(H04T,H04U), C04O(H04W,H04X), C04P(H04Y,HA),
 C04T(H04,HB), C04Z(H5AA,HC), C050(H05A,H05B), C052(H05C,H05D), C053(H05E,H05F),
  C058(H05J,H05K), C059(H05L,H05M), C05E(H05R,H05S), C05F(H05T,H05U), C05I(H05W,
 H05X), C05P(H7AA,HD), C05R(H9AA,HE), C060(H06A,H06B), C061(H06C,H06D),
 C065(H06E,H06F), C066(H06G,H06H), C068(H06I,H06J), C06A(H06K,H06L), C06H(H06N,
 H06O), C06J(H06P,H06Q), C06M(H06S,H06T), C06N(H06U,H06V), C06R(H06X,H06Y),
 C06V(H5BA,HF), C06X(H6BA,HG), C06Y(H7BA,HH), C071(H07A,H07B), C073(H07C,H07D),
 C074(H07E,H07F), C075(H07G,H07H), C07D(H07L,H07M), C07I(H07P,H07Q), C07L(H07T,
 H07U), C07M(H07V,H07W), C07Q(H07Y,HI), C07S(H07Z,HJ), C07T(H07,HK), C07W(H1CA,
 HL), C07Y(H2CA,HM), C081(H08A,H08B), C086(H08C,H08D), C089(H08E,H08G),
 C08A(H08H,H08J), C08G(H08M,H08O), C08H(H08P,H08Q), C08M(H08T,H08U), C08T(H08W,
 H08X), C099(H09B,H09C), C09F(H09G,H09H), C09P(H09K,H09M), C09R(H09O,H09P),
 C09W(H09Q,H09R), C09X(H09W,H09X), C0AA(H0AB,H0AC), C0AE(H0AD,H0AE), C0AF(H0AF,
 H0AG), C0AN(H0AU,H0AV), C0AT(H0AI,H0AK), C72(H72A,H72B), C94(H94A,H94B),
 C76(H76A,H76B), C49(H49A,H49B)
6.d Aromatic/amide H refined with riding coordinates:
 C021(H021), C023(H023), C026(H026), C02I(H02M), C02K(H02Z), C02M(H02P),
 C02O(H02S), C02S(H02V), C02T(H02), C02Z(H4CA), C08F(H08F), C0A0(H0A0),
 C3AA(H3AA), C09T(H09T), C09L(H09L), C036(H036), C039(H039), C03D(H03D),
 C03K(H03K), C03M(H03M), C03V(H03), C03X(H5CA), C040(H040), C041(H041),
 C042(H042), C049(H049), C04E(H04O), C04G(H6CA), C04I(H7CA), C04K(H04V),
 C04L(H8CA), C04M(H9CA), C04N(H4DA), C04S(H04Z), C04V(H0AA), C04X(H2AA),
 C051(H051), C054(H054), C057(H057), C05B(H05O), C05C(H05P), C05G(H05V),
 C05H(H5DA), C05K(H7EA), C05L(H0DA), C05M(H05Z), C05S(H0BA), C05U(H2BA),
 C05V(H1DA), C08N(H08N), C24(H24), C19(H19), C6(H6), C08I(H08I), C063(H063),
 C064(H064), C067(H067), C069(H069), C06B(H6DA), C095(H095), C0AH(H0AL),
 C08D(H08), C0AB(H0AM), C09M(H09Y), C06K(H7DA), C06L(H06R), C06P(H06W),
 C06S(H06Z), C06U(H2DA), C06W(H8DA), C06Z(H8BA), C072(H072), C077(H077),
 C078(H078), C079(H079), C07B(H07J), C07C(H07K), C07E(H07N), C07G(H9DA),
 C07H(H0EA), C07O(H1EA), C07R(H3DA), C07X(H8EA), C07Z(H2EA), C082(H082),
 C085(H085), C087(H087), C088(H088), C09A(H09A), C09V(H09V), C07P(H3CA),
 C080(H080), C076(H076), C08E(H08L), C08K(H3EA), C08L(H08S), C08P(H4EA),
 C08S(H5EA), C08U(H9EA), C08W(H08Y), C08X(H6EA), C08Y(H08Z), C08Z(H0FA),
 C090(H090), C09B(H09), C09C(H09D), C09D(H09E), C09E(H09F), C40(H40), C25(H25),
 C42(H42), C14(H14), C13(H13), C09J(H09J), C09K(H1FA), C09N(H09N), C09S(H09S),
 C09U(H09U), C09Z(H09Z), C0A1(H0A1), C0A3(H0A3), C0A4(H0A4), C0A6(H0A6),
 C0AC(H0AN), C0AD(H0AO), C0A8(H0A8), C0AK(H0AR), C133(H133), C86(H86),
 C0AM(H0AS), C0AO(H0AT), C0AQ(H0AQ), C0AX(H0AX), C69(H69), C30(H30), C1AA(H1AB),
  C79(H79), C53(H53), C78(H78), C2AA(H2AB), C16(H16), C26(H26), C11(H11),
 C15(H15), C22(H22)
6.e Fitted hexagon refined as free rotating group:
 C030(C08F,C0A0,C3AA,C09T,C09L), C05X(C08N,C24,C19,C6,C08I), C06F(C095,C0AH,
 C08D,C0AB,C09M), C08B(C09A,C09V,C07P,C080,C076), C09G(C40,C25,C42,C14,C13),
 C0AI(C0A8,C0AK,C133,C86,C0AM), C30(C48,C1AA,C79,C53,C78)
6.f Idealised Me refined as rotating group:
 C02F(H02I,H02J,H02K), C03J(H03H,H03I,H03J), C04D(H04L,H04M,H04N), C056(H05G,
 H05H,H05I)
;
_shelx_res_checksum              86250
_shelx_fab_checksum              36870
_olex2_submission_special_instructions 'No special instructions were received'