Design strategy for tautomerization-based small panchromatic molecules
Tanioka, Masaru; Kitamura, Fumino; Oyama, Masaya; Chen, Shiyu; Ohishi, Yuki; Yamada, Tsuyoshi; Matsuya, Yuji; Chemical Communications 61 (2025) 9298–9301; doi:10.1039/D5CC01507C

data_7134579
_publ_section_title
;
 Design strategy for tautomerization-based small panchromatic molecules
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9298
_journal_page_last               9301
_journal_paper_doi               10.1039/D5CC01507C
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H29 N2 O3, C2 H F3 O2, C2 F3 O2'
_chemical_formula_sum            'C32 H30 F6 N2 O7'
_chemical_formula_weight         668.58
_chemical_name_common            'compound 1'
_chemical_name_systematic        'bridged rhodamine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.37180(10)
_cell_length_b                   56.7017(7)
_cell_length_c                   16.5454(2)
_cell_measurement_reflns_used    41372
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      68.2510
_cell_measurement_theta_min      3.0710
_cell_volume                     9377.71(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00   4.00   0.25    0.50    --   40.40 -37.00 -60.00  116
  2  \w      5.00  31.00   0.25    0.50    --   40.40 -37.00 -60.00  104
  3  \w     77.00 103.00   0.25    3.00    --   96.04-117.00-180.00  104
  4  \w     89.00 126.00   0.25    3.00    --   96.04 -86.00 -60.00  148
  5  \w     69.00 110.00   0.25    3.00    --   96.04-117.00   0.00  164
  6  \w     66.00 110.00   0.25    3.00    --   96.04-117.00  90.00  176
  7  \w     76.00 101.00   0.25    3.00    --   96.04-117.00 120.00  100
  8  \w     36.00  92.00   0.25    0.50    --   40.40-138.00  60.00  224
  9  \w     34.00  71.00   0.25    3.00    --   96.04-117.00 120.00  148
 10  \w     39.00 105.00   0.25    3.00    --   96.04 -77.00  90.00  264
 11  \w     33.00  75.00   0.25    3.00    --   96.04-117.00  60.00  168
 12  \w     30.00  56.00   0.25    3.00    --   96.04 -68.00  30.00  104
 13  \w     30.00  64.00   0.25    3.00    --   96.04-117.00   0.00  136
 14  \w     26.00  76.00   0.25    3.00    --   96.04 -86.00 -60.00  200
 15  \w     31.00  73.00   0.25    3.00    --   96.04-117.00-120.00  168
 16  \w     30.00  73.00   0.25    3.00    --   96.04-117.00-180.00  172
 17  \w     28.00  59.00   0.25    3.00    --   96.04-144.00-180.00  124
 18  \w    -30.00  30.00   0.25    0.50    --   40.40 -25.00   0.00  240
 19  \w     80.00 163.00   0.25    3.00    --   96.04  50.00  60.00  332
 20  \w    120.00 162.00   0.25    3.00    --   96.04 117.00 120.00  168
 21  \w     78.00 159.00   0.25    3.00    --   96.04  59.00  30.00  324
 22  \w    106.00 131.00   0.25    3.00    --   96.04 117.00 -90.00  100
 23  \w     75.00 145.00   0.25    3.00    --   96.04  77.00 -30.00  280
 24  \w     72.00 163.00   0.25    3.00    --   96.04  68.00   0.00  364
 25  \w     28.00  83.00   0.25    3.00    --   96.04 -68.00 150.00  220
 26  \w     19.00  99.00   0.25    0.50    --   40.40-138.00 150.00  320
 27  \w    -20.00  16.00   0.25    0.50    --  -40.71  25.00  60.00  144
 28  \w    -24.00  30.00   0.25    0.50    --  -40.71  25.00 150.00  216
 29  \w    -22.00   3.00   0.25    0.50    --  -40.71 104.00  30.00  100
 30  \w    -49.00  -8.00   0.25    0.50    --  -40.71 104.00 -30.00  164
 31  \w    -55.00  25.00   0.25    0.50    --  -40.71  50.00 -60.00  320
 32  \w    -29.00  -3.00   0.25    0.50    --  -40.71  25.00-150.00  104
 33  \w    -14.00  17.00   0.25    0.50    --  -40.71  25.00-180.00  124
 34  \w    -30.00  30.00   0.25    0.50    --  -40.71  25.00-120.00  240
 35  \w      5.00  30.00   0.25    0.50    --  -40.71  12.00 -60.00  100
 36  \w    -46.00 -21.00   0.25    0.50    --  -40.71 104.00-180.00  100
 37  \w    -67.00 -36.00   0.25    0.50    --  -40.71 104.00-150.00  124
 38  \w    -57.00 -32.00   0.25    3.00    --  -96.35  50.00 -60.00  100
 39  \w    -57.00 -31.00   0.25    3.00    --  -96.35  50.00-120.00  104
 40  \w    -57.00 -32.00   0.25    3.00    --  -96.35  50.00-150.00  100
 41  \w    -74.00 -49.00   0.25    0.50    --  -40.71 104.00-180.00  100
 42  \w    -89.00 -29.00   0.25    3.00    --  -96.35  96.00-150.00  240
 43  \w    -79.00 -54.00   0.25    0.50    --  -40.71 104.00 -30.00  100
 44  \w   -105.00 -32.00   0.25    3.00    --  -96.35 117.00-150.00  292
 45  \w   -115.00 -49.00   0.25    3.00    --  -96.35 144.00-150.00  264
 46  \w    -57.00 -32.00   0.25    3.00    --  -96.35  50.00  90.00  100
 47  \w    -57.00 -32.00   0.25    3.00    --  -96.35  50.00 150.00  100
 48  \w    -58.00 -33.00   0.25    0.50    --  -40.71 -63.00  90.00  100
 49  \w    -51.00 -25.00   0.25    0.50    --  -40.71 -63.00 120.00  104
 50  \w    -96.00 -71.00   0.25    0.50    --  -40.71 -63.00 120.00  100
 51  \w   -107.00 -82.00   0.25    0.50    --  -40.71 -63.00  90.00  100
 52  \w   -142.00-117.00   0.25    3.00    --  -96.35-117.00 -30.00  100
 53  \w   -161.00 -94.00   0.25    3.00    --  -96.35 -59.00 -60.00  268
 54  \w    -71.00 -24.00   0.25    0.50    --  -40.71 -63.00 -60.00  188
 55  \w    -21.00   4.00   0.25    0.50    --   40.40 -12.00 -60.00  100
 56  \w     57.00  82.00   0.25    0.50    --   40.40  63.00-150.00  100
 57  \w   -110.00 -85.00   0.25    3.00    --  -96.35 -59.00-180.00  100
 58  \w   -159.00-125.00   0.25    3.00    --  -96.35 -59.00-180.00  136
 59  \w   -157.00 -95.00   0.25    3.00    --  -96.35 -42.00 150.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84863
_diffrn_reflns_point_group_measured_fraction_full 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.481
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 5714 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2732
_refine_ls_number_reflns         24581
_refine_ls_number_restraints     1244
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1484P)^2^+3.6439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.437
_reflns_Friedel_fraction_max     0.432
_reflns_number_gt                22512
_reflns_number_total             24581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01507c4.cif
_cod_data_source_block           exp_196
_cod_depositor_comments
'Adding full bibliography for 7134578--7134579.cif.'
_cod_database_code               7134579
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C11 H10 N O'
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14(0.121) H16(0.123) H18(0.087) H20(0.065) H22(0.284) H24(0.123)
 H2AA(0.047) H2A(0.069) H4A(0.05) H5A(0.041) H12A(0.041) H15A(0.042)
 H16A(0.048) H17A(0.054) H18A(0.046) H21G(0.076) H21H(0.076) H22J(0.128)
 H22K(0.128) H22L(0.128) H23G(0.086) H23H(0.086) H24J(0.138) H24K(0.138)
 H24L(0.138) H25G(0.063) H25H(0.063) H26J(0.099) H26K(0.099) H26L(0.099)
 H27G(0.063) H27H(0.063) H28J(0.103) H28K(0.103) H28L(0.103) H1B(0.064)
 H2B(0.038) H4B(0.036) H5B(0.035) H12B(0.041) H15B(0.034) H16B(0.041)
 H17B(0.042) H18B(0.041) H21I(0.056) H21J(0.056) H22M(0.097) H22N(0.097)
 H22O(0.097) H23I(0.046) H23J(0.046) H24M(0.079) H24N(0.079) H24O(0.079)
 H25I(0.055) H25J(0.055) H26M(0.082) H26N(0.082) H26O(0.082) H27I(0.06)
 H27J(0.06) H28M(0.095) H28N(0.095) H28O(0.095) H2CA(0.043) H2C(0.056)
 H4C(0.046) H5C(0.039) H12C(0.04) H15C(0.035) H16C(0.04) H17C(0.044) H18C(0.04)
 H21A(0.07) H21B(0.07) H22A(0.118) H22B(0.118) H22C(0.118) H23A(0.066)
 H23B(0.066) H24A(0.077) H24B(0.077) H24C(0.077) H25A(0.059) H25B(0.059)
 H26A(0.095) H26B(0.095) H26C(0.095) H27A(0.059) H27B(0.059) H28A(0.091)
 H28B(0.091) H28C(0.091) H29A(0.069) H29B(0.069) H30A(0.095) H30B(0.095)
 H30C(0.095) H2DA(0.041) H2D(0.077) H4D(0.043) H5D(0.038) H12D(0.056)
 H15D(0.041) H16D(0.047) H17D(0.055) H18D(0.053) H21C(0.062) H21D(0.062)
 H22D(0.113) H22E(0.113) H22F(0.113) H23C(0.062) H23D(0.062) H24D(0.091)
 H24E(0.091) H24F(0.091) H25C(0.084) H25D(0.084) H26D(0.13) H26E(0.13)
 H26F(0.13) H27C(0.075) H27D(0.075) H28D(0.113) H28E(0.113) H28F(0.113)
 H29C(0.08) H29D(0.08) H30D(0.156) H30E(0.156) H30F(0.156) H1E(0.091)
 H2E(0.067) H4E(0.076) H5E(0.059) H12E(0.053) H15E(0.053) H16E(0.06)
 H17E(0.062) H18E(0.057) H21K(0.104) H21L(0.104) H22P(0.165) H22Q(0.165)
 H22R(0.165) H23K(0.157) H23L(0.157) H24P(0.252) H24Q(0.252) H24R(0.252)
 H25K(0.089) H25L(0.089) H26P(0.145) H26Q(0.145) H26R(0.145) H27K(0.095)
 H27L(0.095) H28P(0.154) H28Q(0.154) H28R(0.154) H2FA(0.063) H2F(0.072)
 H4F(0.062) H5F(0.049) H12F(0.054) H15F(0.039) H16F(0.046) H17F(0.048)
 H18F(0.046) H21E(0.106) H21F(0.106) H22G(0.148) H22H(0.148) H22I(0.148)
 H23E(0.11) H23F(0.11) H24G(0.2) H24H(0.2) H24I(0.2) H25E(0.091) H25F(0.091)
 H26G(0.129) H26H(0.129) H26I(0.129) H27E(0.092) H27F(0.092) H28G(0.137)
 H28H(0.137) H28I(0.137)
 Fixed X: H14(0.24705) H16(0.752544) H18(1.120986) H20(0.636164) H22(1.188304)
 H24(0.287994) H2AA(0.936086) H2A(0.905245) H4A(0.898489) H5A(0.883928)
 H12A(0.982378) H15A(0.746421) H16A(0.694088) H17A(0.73483) H18A(0.817926)
 H21G(0.992368) H21H(0.962898) H22J(0.729872) H22K(0.757444) H22L(0.808581)
 H23G(0.938953) H23H(0.958042) H24J(0.757459) H24K(0.727674) H24L(0.705855)
 H25G(1.077654) H25H(1.073382) H26J(0.8425) H26K(0.845201) H26L(0.918355)
 H27G(0.943763) H27H(0.914017) H28J(1.147) H28K(1.174337) H28L(1.09397)
 H1B(0.660081) H2B(0.459181) H4B(0.333876) H5B(0.39406) H12B(0.560529)
 H15B(0.535027) H16B(0.565826) H17B(0.589589) H18B(0.603527) H21I(0.461487)
 H21J(0.505263) H22M(0.246074) H22N(0.355995) H22O(0.287253) H23I(0.28692)
 H23J(0.264525) H24M(0.407267) H24N(0.473659) H24O(0.517746) H25I(0.626887)
 H25J(0.620127) H26M(0.39266) H26N(0.433518) H26O(0.38601) H27I(0.532533)
 H27J(0.499755) H28M(0.763953) H28N(0.680314) H28O(0.726781) H2CA(0.254524)
 H2C(0.271539) H4C(0.232817) H5C(0.219651) H12C(0.314576) H15C(0.093056)
 H16C(0.056075) H17C(0.123955) H18C(0.20437) H21A(0.210774) H21B(0.201187)
 H22A(0.445301) H22B(0.394565) H22C(0.436623) H23A(0.163936) H23B(0.195644)
 H24A(0.369764) H24B(0.436775) H24C(0.391602) H25A(0.320506) H25B(0.386391)
 H26A(0.528859) H26B(0.536742) H26C(0.593221) H27A(0.34984) H27B(0.308189)
 H28A(0.532039) H28B(0.57675) H28C(0.51985) H29A(0.323693) H29B(0.317226)
 H30A(0.155946) H30B(0.070671) H30C(0.098751) H2DA(0.899936) H2D(0.760393)
 H4D(1.041771) H5D(0.988872) H12D(0.783441) H15D(0.846989) H16D(0.826835)
 H17D(0.81591) H18D(0.800054) H21C(0.851576) H21D(0.905291) H22D(1.053785)
 H22E(0.998203) H22F(1.116722) H23C(1.110572) H23D(1.079865) H24D(0.900406)
 H24E(0.979753) H24F(0.865349) H25C(0.715534) H25D(0.728236) H26D(0.959047)
 H26E(0.913507) H26F(0.947646) H27C(0.621923) H27D(0.633911) H28D(0.767992)
 H28E(0.837564) H28F(0.86758) H29C(0.853565) H29D(0.858488) H30D(0.709143)
 H30E(0.647742) H30F(0.612505) H1E(0.439205) H2E(0.474142) H4E(0.506243)
 H5E(0.50936) H12E(0.406903) H15E(0.635738) H16E(0.681066) H17E(0.623802)
 H18E(0.533439) H21K(0.422787) H21L(0.451403) H22P(0.606557) H22Q(0.655584)
 H22R(0.682214) H23K(0.492058) H23L(0.463917) H24P(0.71149) H24Q(0.686804)
 H24R(0.662971) H25K(0.311597) H25L(0.306896) H26P(0.479602) H26Q(0.54734)
 H26R(0.54968) H27K(0.45026) H27L(0.425827) H28P(0.265165) H28Q(0.193007)
 H28R(0.211257) H2FA(0.15641) H2F(0.125398) H4F(0.173186) H5F(0.169085)
 H12F(0.086392) H15F(0.292661) H16F(0.31672) H17F(0.237747) H18F(0.151752)
 H21E(0.216972) H21F(0.210445) H22G(-0.015805) H22H(0.029678) H22I(-0.027177)
 H23E(0.09759) H23F(0.101882) H24G(0.342219) H24H(0.265871) H24I(0.326677)
 H25E(-0.000117) H25F(0.071232) H26G(-0.208479) H26H(-0.151524) H26I(-0.140251)
 H27E(0.08262) H27F(0.05015) H28G(-0.124075) H28H(-0.181403) H28I(-0.154022)
 Fixed Y: H14(0.098196) H16(0.248577) H18(0.03139) H20(0.253025) H22(0.37613)
 H24(0.475435) H2AA(0.050454) H2A(0.193536) H4A(0.071104) H5A(0.109273)
 H12A(0.100096) H15A(0.13198) H16A(0.165376) H17A(0.202951) H18A(0.2065)
 H21G(0.018187) H21H(-0.000428) H22J(0.001824) H22K(0.02097) H22L(-0.005574)
 H23G(0.010801) H23H(0.038001) H24J(0.02289) H24K(0.044044) H24L(0.017313)
 H25G(0.120548) H25H(0.104937) H26J(0.10005) H26K(0.116016) H26L(0.090911)
 H27G(0.154803) H27H(0.169762) H28J(0.176727) H28K(0.162383) H28L(0.186778)
 H1B(0.143766) H2B(0.222842) H4B(0.165183) H5B(0.141492) H12B(0.220847)
 H15B(0.120542) H16B(0.080218) H17B(0.061757) H18B(0.084228) H21I(0.239207)
 H21J(0.23728) H22M(0.251432) H22N(0.268716) H22O(0.248954) H23I(0.214271)
 H23J(0.189112) H24M(0.187821) H24N(0.175928) H24O(0.201873) H25I(0.23841)
 H25J(0.240163) H26M(0.234574) H26N(0.258618) H26O(0.236385) H27I(0.181669)
 H27J(0.207789) H28M(0.189039) H28N(0.191168) H28O(0.214476) H2CA(0.041034)
 H2C(0.172004) H4C(0.078617) H5C(0.113087) H12C(0.073455) H15C(0.13556)
 H16C(0.174264) H17C(0.205663) H18C(0.198879) H21A(0.000077) H21B(0.012799)
 H22A(0.003644) H22B(-0.010368) H22C(0.016782) H23A(0.045717) H23B(0.01795)
 H24A(0.03352) H24B(0.029095) H24C(0.055115) H25A(0.067789) H25B(0.077063)
 H26A(0.072495) H26B(0.053989) H26C(0.080177) H27A(0.113405) H27B(0.133767)
 H28A(0.13921) H28B(0.117687) H28C(0.141386) H29A(0.022992) H29B(0.051156)
 H30A(0.040915) H30B(0.047046) H30C(0.020125) H2DA(0.276621) H2D(0.375126)
 H4D(0.332011) H5D(0.357364) H12D(0.281878) H15D(0.379065) H16D(0.420029)
 H17D(0.440031) H18D(0.418199) H21C(0.261846) H21D(0.258368) H22D(0.248018)
 H22E(0.228976) H22F(0.246398) H23C(0.306944) H23D(0.281832) H24D(0.320526)
 H24E(0.311139) H24F(0.295248) H25C(0.264167) H25D(0.264118) H26D(0.268998)
 H26E(0.245998) H26F(0.26982) H27C(0.293124) H27D(0.320088) H28D(0.317123)
 H28E(0.293684) H28F(0.31857) H29C(0.320987) H29D(0.294377) H30D(0.310364)
 H30E(0.327066) H30F(0.299536) H1E(0.314957) H2E(0.449023) H4E(0.424257)
 H5E(0.386526) H12E(0.40282) H15E(0.363666) H16E(0.328203) H17E(0.292557)
 H18E(0.291569) H21K(0.479991) H21L(0.497949) H22P(0.503555) H22Q(0.476824)
 H22R(0.495349) H23K(0.485156) H23L(0.458103) H24P(0.477745) H24Q(0.450145)
 H24R(0.468298) H25K(0.400097) H25L(0.385679) H26P(0.414638) H26Q(0.389077)
 H26R(0.40412) H27K(0.334349) H27L(0.350686) H28P(0.319393) H28Q(0.344584)
 H28R(0.329958) H2FA(0.458812) H2F(0.329797) H4F(0.418389) H5F(0.385056)
 H12F(0.430327) H15F(0.361654) H16F(0.322427) H17F(0.292421) H18F(0.302387)
 H21E(0.485597) H21F(0.497385) H22G(0.484478) H22H(0.510889) H22I(0.49428)
 H23E(0.446961) H23F(0.475092) H24G(0.448096) H24H(0.45487) H24I(0.475179)
 H25E(0.430542) H25F(0.438405) H26G(0.426488) H26H(0.451969) H26I(0.430639)
 H27E(0.373313) H27F(0.395055) H28G(0.365609) H28H(0.390727) H28I(0.370693)
 Fixed Z: H14(-0.899448) H16(0.074195) H18(-0.280838) H20(-0.440066) H22(-
 0.02319) H24(-0.561489) H2AA(-0.445812) H2A(-0.341028) H4A(-0.686921) H5A(-
 0.649202) H12A(-0.233906) H15A(-0.662539) H16A(-0.744361) H17A(-0.684603)
 H18A(-0.539635) H21G(-0.48232) H21H(-0.557609) H22J(-0.568983) H22K(-0.495286)
 H22L(-0.4755) H23G(-0.688111) H23H(-0.70797) H24J(-0.795241) H24K(-0.738772)
 H24L(-0.714327) H25G(-0.03544) H25H(-0.116758) H26J(-0.140355) H26K(-0.060159)
 H26L(-0.048459) H27G(-0.050114) H27H(-0.135056) H28J(-0.111358) H28K(-0.02514)
 H28L(-0.035713) H1B(-0.204443) H2B(-0.633193) H4B(-0.781043) H5B(-0.66613)
 H12B(-0.358065) H15B(-0.618889) H16B(-0.604786) H17B(-0.475966) H18B(-0.35679)
 H21I(-0.834772) H21J(-0.734725) H22M(-0.83146) H22N(-0.77517) H22O(-0.73149)
 H23I(-0.913392) H23J(-0.875355) H24M(-0.971049) H24N(-0.881938) H24O(-
 0.901766) H25I(-0.253039) H25J(-0.157714) H26M(-0.297318) H26N(-0.246256)
 H26O(-0.201989) H27I(-0.134762) H27J(-0.10921) H28M(-0.074292) H28N(-0.006127)
 H28O(-0.045123) H2CA(-0.507412) H2C(-0.27269) H4C(-0.719865) H5C(-0.649716)
 H12C(-0.257214) H15C(-0.640296) H16C(-0.688709) H17C(-0.595495) H18C(-
 0.453763) H21A(-0.665234) H21B(-0.580756) H22A(-0.623232) H22B(-0.553549)
 H22C(-0.539239) H23A(-0.785737) H23B(-0.775892) H24A(-0.825684) H24B(-
 0.727953) H24C(-0.761171) H25A(-0.14037) H25B(-0.047325) H26A(-0.170778) H26B(-
 0.096586) H26C(-0.075455) H27A(-0.018144) H27B(-0.087079) H28A(-0.086585)
 H28B(-0.022671) H28C(0.007531) H29A(-0.754742) H29B(-0.752584) H30A(-0.87378)
 H30B(-0.808923) H30C(-0.827798) H2DA(-0.237535) H2D(-0.624758) H4D(-0.082011)
 H5D(-0.193431) H12D(-0.513155) H15D(-0.236765) H16D(-0.24348) H17D(-0.368257)
 H18D(-0.49127) H21C(-0.135593) H21D(-0.03638) H22D(-0.154478) H22E(-0.10077)
 H22F(-0.05519) H23C(0.007429) H23D(0.04234) H24D(0.010961) H24E(0.101836)
 H24F(0.04255) H25C(-0.621897) H25D(-0.716118) H26D(-0.667259) H26E(-0.626032)
 H26F(-0.572729) H27C(-0.782691) H27D(-0.750674) H28D(-0.841948) H28E(-
 0.796609) H28F(-0.749723) H29C(-0.724249) H29D(-0.75639) H30D(-0.865146) H30E(-
 0.806833) H30F(-0.813706) H1E(-0.58618) H2E(-0.390711) H4E(-0.155299) H5E(-
 0.202247) H12E(-0.614717) H15E(-0.195565) H16E(-0.121873) H17E(-0.188947)
 H18E(-0.3346) H21K(-0.352239) H21L(-0.274868) H22P(-0.354042) H22Q(-0.336551)
 H22R(-0.26092) H23K(-0.141538) H23L(-0.124827) H24P(-0.119636) H24Q(-0.110111)
 H24R(-0.041447) H25K(-0.735473) H25L(-0.819362) H26P(-0.798696) H26Q(-
 0.790053) H26R(-0.707833) H27K(-0.73075) H27L(-0.812212) H28P(-0.831793) H28Q(-
 0.842276) H28R(-0.757238) H2FA(-0.323231) H2F(-0.578932) H4F(-0.118391) H5F(-
 0.196604) H12F(-0.581177) H15F(-0.212768) H16F(-0.172655) H17F(-0.269636)
 H18F(-0.411421) H21E(-0.244274) H21F(-0.157589) H22G(-0.290088) H22H(-
 0.262294) H22I(-0.201547) H23E(-0.074917) H23F(-0.068918) H24G(-0.027099)
 H24H(0.04192) H24I(-0.004142) H25E(-0.791202) H25F(-0.696776) H26G(-0.759618)
 H26H(-0.726729) H26I(-0.661872) H27E(-0.758623) H27F(-0.822588) H28G(-
 0.855359) H28H(-0.837632) H28I(-0.766961)
;
_shelx_res_checksum              51910
_shelx_hkl_checksum              72849
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.711