All Roads Lead to Rome: Tuning the Luminescence of a Breathing Catenated Zr-MOF by Programmable Multiplexing Pathways
Chen, Cheng-Xia; Wei, Zhang-Wen; Cao, Chen-Chen; Yin, Shao-Yun; Qiu, Qian-Feng; Zhu, Neng-Xiu; Xiong, Yang-Yang; Jiang, Ji-Jun; Pan, Mei; Su, Cheng-Yong; Chemistry of Materials 31 (2019) 5550–; doi:10.1021/acs.chemmater.9b01258

data_4003036
_publ_section_title
;
 All Roads Lead to Rome: Tuning the Luminescence of a Breathing Catenated
 Zr-MOF by Programmable Multiplexing Pathways
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5550
_journal_paper_doi               10.1021/acs.chemmater.9b01258
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C108 H64 O32 Zr6 +[solvent]'
_chemical_formula_sum            'C108 H64 O32 Zr6'
_chemical_formula_weight         2420.91
_chemical_name_common            LIFM-114-Acetone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1937(18)
_cell_length_b                   42.4945(15)
_cell_length_c                   17.8951(6)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.5270
_cell_measurement_theta_min      3.7380
_cell_volume                     16116.6(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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    -69.00  28.00   1.00   20.00    --  -40.95  57.00-150.00   97
  2  \w     99.00 147.00   1.00   28.39    --   86.42 125.00-180.00   48
  3  \w    106.00 141.00   1.00   28.39    --   86.42 125.00 -60.00   35
  4  \w     66.00 121.00   1.00   28.39    --   86.42  45.00-120.00   55
  5  \w     68.00 131.00   1.00   28.39    --   86.42  61.00 150.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0627712000
_diffrn_orient_matrix_UB_12      -0.0173787000
_diffrn_orient_matrix_UB_13      0.0134243000
_diffrn_orient_matrix_UB_21      0.0325332000
_diffrn_orient_matrix_UB_22      -0.0211600000
_diffrn_orient_matrix_UB_23      0.0582742000
_diffrn_orient_matrix_UB_31      -0.0170633000
_diffrn_orient_matrix_UB_32      0.0237570000
_diffrn_orient_matrix_UB_33      0.0618673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14974
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        63.595
_diffrn_reflns_theta_max         63.595
_diffrn_reflns_theta_min         3.396
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_description       Rod
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL 3
CELL   21.1937   42.4945   17.8951     90.00     90.00     90.00
SPGR Cmmm
C101 1.000 0.057 0.235 !       2.60 eA-3
C102 0.225 0.063 0.504 !       1.54 eA-3
C103 1.000 0.070 0.188 !       1.53 eA-3
C104 0.750 0.094-0.011 !       1.42 eA-3
C105 1.000 0.092 0.160 !       1.34 eA-3
C106 1.000 0.450 0.315 !       1.33 eA-3
C107 0.782 0.015 0.217 !       1.32 eA-3
C108 1.000 0.115 0.156 !       1.30 eA-3
C109 0.202 0.125 0.500 !       1.28 eA-3
C110 0.236 0.086 0.498 !       1.27 eA-3
C111 0.277 0.413 0.035 !       1.25 eA-3
Q112 0.598 0.463 0.168 !       1.24 eA-3
C113 0.294 0.504 0.203 !       1.23 eA-3
C114 0.744 0.082 0.031 !       1.19 eA-3
Q115 0.750 0.436 0.059 !       1.17 eA-3
Q116 0.125 0.018 0.160 !       1.16 eA-3
Q117 0.272 0.462 0.143 !       1.15 eA-3
C118 0.196 0.094-0.006 !       1.15 eA-3
C119 1.000 0.195 0.495 !       1.13 eA-3
C120 0.500 0.341 0.028 !       1.13 eA-3
Q121 0.729 0.037 0.362 !       1.10 eA-3
C122 0.500 0.504 0.047 !       1.07 eA-3
C123 0.971 0.180 0.499 !       1.07 eA-3
C124 0.948 0.203 0.493 !       1.07 eA-3
C125 0.048 0.500 0.500 !       1.06 eA-3
C126 0.763 0.102 0.485 !       1.05 eA-3
C127 0.729 0.443 0.111 !       1.05 eA-3
C128 0.500 0.351 0.076 !       1.04 eA-3
C129 0.810 0.019 0.182 !       1.02 eA-3
C130 0.242 0.470 0.296 !       1.00 eA-3
C131 1.000 0.176 0.490 !       0.99 eA-3
Q132 0.284 0.469 0.109 !       0.98 eA-3
C133 1.000 0.180-0.005 !       0.98 eA-3
Q134 0.646 0.499 0.172 !       0.98 eA-3
C135 1.000 0.022 0.059 !       0.97 eA-3
C136 0.455 0.500 0.047 !       0.97 eA-3
C137 1.000 0.197 0.413 !       0.95 eA-3
C138 0.733 0.494 0.250 !       0.95 eA-3
C139 0.926 0.008-0.001 !       0.95 eA-3
C140 0.410 0.016 0.495 !       0.94 eA-3
C141 1.000 0.240 0.297 !       0.94 eA-3
C142 0.622 0.501 0.015 !       0.94 eA-3
C143 0.500 0.141 0.505 !       0.94 eA-3
Q144 0.059 0.500 0.000 !       0.93 eA-3
C145 1.000 0.160 0.474 !       0.92 eA-3
Q146 0.735 0.044 0.411 !       0.91 eA-3
Q147 0.500 0.048 0.195 !       0.91 eA-3
C148 0.714 0.038 0.391 !       0.90 eA-3
C149 0.700 0.117 0.000 !       0.90 eA-3
C150 0.583 0.483 0.045 !       0.89 eA-3
C151 0.043 0.242 0.315 !       0.88 eA-3
C152 1.000 0.211 0.372 !       0.88 eA-3
C153 0.343 0.500 0.000 !       0.88 eA-3
Q154 0.748 0.467 0.189 !       0.87 eA-3
Q155 0.740 0.498 0.188 !       0.87 eA-3
C156 0.610 0.469 0.093 !       0.87 eA-3
C157 0.299 0.500 0.000 !       0.86 eA-3
C158 0.043 0.088 0.097 !       0.86 eA-3
C159 0.458 0.436 0.111 !       0.85 eA-3
C160 1.000 0.434 0.362 !       0.85 eA-3
C161 0.500 0.366 0.109 !       0.84 eA-3
Q162 0.742 0.500 0.391 !       0.84 eA-3
C163 0.464 0.500 0.000 !       0.83 eA-3
C164 0.836 0.064 0.047 !       0.82 eA-3
Q165 0.174 0.063 0.500 !       0.82 eA-3
Q166 0.391 0.028 0.390 !       0.82 eA-3
Q167 0.751 0.497 0.297 !       0.81 eA-3
Q168 0.527 0.501 0.375 !       0.80 eA-3
Q169 0.436 0.500 0.156 !       0.79 eA-3
Q170 0.234 0.030 0.417 !       0.79 eA-3
C171 0.812 0.053 0.092 !       0.79 eA-3
C172 0.316 0.501 0.047 !       0.78 eA-3
Q173 0.276 0.026 0.223 !       0.78 eA-3
C174 0.635 0.443 0.100 !       0.77 eA-3
C175 0.500 0.195 0.006 !       0.77 eA-3
C176 0.612 0.502 0.094 !       0.77 eA-3
C177 0.500 0.500 0.141 !       0.77 eA-3
C178 1.000 0.257 0.247 !       0.76 eA-3
Q179 0.753 0.012 0.438 !       0.76 eA-3
C180 0.500 0.159 0.469 !       0.75 eA-3
C181 1.000 0.423 0.299 !       0.75 eA-3
C182 0.075 0.495 0.468 !       0.75 eA-3
C183 0.610 0.125 0.496 !       0.75 eA-3
C184 0.508 0.325 0.070 !       0.75 eA-3
Q185 0.214 0.502 0.375 !       0.74 eA-3
C186 0.501 0.241 0.340 !       0.74 eA-3
Q187 0.723 0.029 0.457 !       0.73 eA-3
C188 0.157 0.028 0.080 !       0.72 eA-3
C189 0.433 0.462 0.065 !       0.72 eA-3
Q190 0.278 0.488 0.046 !       0.72 eA-3
C191 0.464 0.460 0.098 !       0.71 eA-3
Q192 0.634 0.497 0.219 !       0.71 eA-3
C193 0.828 0.013 0.079 !       0.71 eA-3
Q194 0.706 0.500 0.375 !       0.71 eA-3
C195 1.001 0.094 0.067 !       0.70 eA-3
C196 0.020 0.435 0.330 !       0.70 eA-3
C197 0.574 0.395 0.061 !       0.70 eA-3
C198 1.000 0.229 0.379 !       0.69 eA-3
C199 0.551 0.298 0.429 !       0.69 eA-3
;
_refine_diff_density_max         0.901
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.609
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.545
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.001
_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          0.3434
_refine_ls_wR_factor_ref         0.3607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5644
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            LIFM-114-Acetone.cif
_cod_data_source_block           LIFM-114-Acetone
_cod_database_code               4003036
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     59.94
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C9A = C9A-C10A = C10A-C11
 1.39 with sigma of 0.01
 C11-C12A = C12A-C13A = C13A-C8
 1.39 with sigma of 0.01
 C8-C10A = C9A-C11 = C10A-C12A
 2.4 with sigma of 0.01
 C11-C13A = C12A-C8 = C13A-C9A
 2.4 with sigma of 0.01
 C9A-C12A = C10A-C13A
 2.8 with sigma of 0.01
 C15-C16 = C19-C22 = C25-C28
 1.49 with sigma of 0.02
 C15A-C16A = C19A-C22A = C25A-C28
 1.49 with sigma of 0.02
 C15B-C16B = C19B-C22B = C25B-C29
 1.49 with sigma of 0.02
 C15C-C16C = C19C-C22C = C25C-C29
 1.49 with sigma of 0.02
 Zr3-O10 = Zr3-O9 = Zr6-O10 = Zr5-O10
 2.13 with sigma of 0.02
 Zr5-O9 = Zr4-O9 = Zr6-O12 = Zr4-O11
 2.13 with sigma of 0.02
 Zr3-O11 = Zr3-O12
 2.09 with sigma of 0.02
 Zr3-O13 = Zr3-O14 = Zr5-O15 = Zr5-O16
 2.1 with sigma of 0.01
 O13-O14 = O15-O16
 3.15 with sigma of 0.02
 O16-O14
 3.059 with sigma of 0.02
 O11-O12 = O11A-O12A
 2.4 with sigma of 0.01
 O11-O11A = O12-O12A
 1.6 with sigma of 0.01
 Zr3-O11A = Zr3-O12A
 2.627 with sigma of 0.01
 C28-C29
 1.41 with sigma of 0.01
 C15-O3 = C15-O4 = C15A-O3A = C15A-O4A
 1.29 with sigma of 0.01
 C15B-O3B = C15B-O4B = C15C-O3C = C15C-O4C
 1.29 with sigma of 0.01
 Zr3-O3 = Zr4-O4 = Zr3_$3-O3A = Zr6_$4-O4A
 2.12 with sigma of 0.02
 Zr4_$5-O3B = Zr5_$5-O4B
 2.12 with sigma of 0.02
 Zr5_$6-O3C = Zr6_$7-O4C
 2.12 with sigma of 0.02
3. Restrained planarity
 C8, C9A, C10A, C11, C12A, C13A
 with sigma of 0.01
4. Rigid bond restraints
 Zr3, Zr4, Zr5, Zr6, O9, O10, O11, O12, O13, O14, O15, O16, O11A, O12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, O4, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28,
 C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3A, O4A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A,
 C26A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, O4B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B,
 C26B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3C, O4C, C15C, C16C, C17C, C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C,
 C26C, C27C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C9, C10, C11, C12, C13, C9A, C10A, C12A, C13A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zr1, Zr2, O5, O6
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Uiso/Uaniso restraints and constraints
Zr3 \\sim Zr4 \\sim Zr5 \\sim Zr6 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim
O13 \\sim O14 \\sim O15 \\sim O16 \\sim O11A \\sim O12A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
O3 \\sim O4 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3A \\sim O4A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3B \\sim O4B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B
\\sim C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3C \\sim O4C \\sim C15C \\sim C16C \\sim C17C \\sim C18C \\sim C19C \\sim C20C
\\sim C21C \\sim C22C \\sim C23C \\sim C24C \\sim C25C \\sim C26C \\sim C27C:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C9A \\sim C10A \\sim
C12A \\sim C13A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Zr1 \\sim Zr2 \\sim O5 \\sim O6: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.003
Uanis(O13) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=FVAR(1)
 Fixed Sof: Zr3(0.25) Zr4(0.125) Zr5(0.25) Zr6(0.125) O3(0.25) O4(0.25)
 O9(0.25) O10(0.25) O11(0.125) O12(0.125) O13(0.25) O14(0.25) O15(0.25)
 O16(0.25) C15(0.25) C16(0.25) C17(0.25) H17(0.25) C18(0.25) H18(0.25)
 C19(0.25) C20(0.25) H20(0.25) C21(0.25) H21(0.25) C22(0.25) C23(0.25)
 H23(0.25) C24(0.25) H24(0.25) C25(0.25) C26(0.25) H26(0.25) C27(0.25)
 H27(0.25) C28(0.25) C29(0.25) O3A(0.25) O4A(0.25) O11A(0.125) O12A(0.125)
 C15A(0.25) C16A(0.25) C17A(0.25) H17A(0.25) C18A(0.25) H18A(0.25) C19A(0.25)
 C20A(0.25) H20A(0.25) C21A(0.25) H21A(0.25) C22A(0.25) C23A(0.25) H23A(0.25)
 C24A(0.25) H24A(0.25) C25A(0.25) C26A(0.25) H26A(0.25) C27A(0.25) H27A(0.25)
 O3B(0.25) O4B(0.25) C15B(0.25) C16B(0.25) C17B(0.25) H17B(0.25) C18B(0.25)
 H18B(0.25) C19B(0.25) C20B(0.25) H20B(0.25) C21B(0.25) H21B(0.25) C22B(0.25)
 C23B(0.25) H23B(0.25) C24B(0.25) H24B(0.25) C25B(0.25) C26B(0.25) H26B(0.25)
 C27B(0.25) H27B(0.25) O3C(0.25) O4C(0.25) C15C(0.25) C16C(0.25) C17C(0.25)
 H17C(0.25) C18C(0.25) H18C(0.25) C19C(0.25) C20C(0.25) H20C(0.25) C21C(0.25)
 H21C(0.25) C22C(0.25) C23C(0.25) H23C(0.25) C24C(0.25) H24C(0.25) C25C(0.25)
 C26C(0.25) H26C(0.25) C27C(0.25) H27C(0.25)
7.a Riding coordinates:
 C24C(H24C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A),
 C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B),
 C26B(H26B), C27B(H27B), C17C(H17C), C18C(H18C), C20C(H20C), C21C(H21C),
 C23C(H23C), C26C(H26C), C27C(H27C)
7.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13), C16(C17,C18,C19,C20,C21), C22(C23,
 C24,C25,C26,C27), C16A(C17A,C18A,C19A,C20A,C21A), C22A(C23A,C24A,C25A,C26A,
 C27A), C16B(C17B,C18B,C19B,C20B,C21B), C22B(C23B,C24B,C25B,C26B,C27B),
 C16C(C17C,C18C,C19C,C20C,C21C), C22C(C23C,C24C,C25C,C26C,C27C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.609