A bowl-shaped phosphangulene-protected cubic Cu<sub>58</sub> nanocluster.
Zhang, Qian; Zheng, Hao; Zhou, Jie; Yang, Jia-Ji; Xu, Kai-Yue; Shen, Lian-Yun; Guan, Zong-Jie; Yang, Yang; Chemical communications (Cambridge, England) 60 (2024) 2389–2392; doi:10.1039/d3cc05791g

data_7132667
_publ_section_title
;
 A bowl-shaped phosphangulene-protected cubic Cu<sub>58</sub> nanocluster.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2389
_journal_page_last               2392
_journal_paper_doi               10.1039/d3cc05791g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C360 H360 Cu58 O12 P4 S36'
_chemical_formula_sum            'C360 H380 B2 Cu58 F8 O12 P4 S36'
_chemical_formula_weight         10035.60
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   50.9312(3)
_cell_length_b                   50.9312(3)
_cell_length_c                   64.4799(7)
_cell_measurement_reflns_used    44862
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      51.1940
_cell_measurement_theta_min      2.1430
_cell_volume                     167260(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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   -148.00 -64.78   0.38   79.50    --  -64.49 -38.00 -73.00  219
  2  \w    108.00 145.62   0.38   79.50    --   66.52 106.00 -63.00   99
  3  \w    -75.00 -47.64   0.38    2.00    --    1.02-178.00-150.00   72
  4  \w    -83.00 -41.96   0.38    2.00    --    1.02-178.00 150.00  108
  5  \w    -22.00  17.14   0.38   79.50    --  -64.49  19.00 -90.00  103
  6  \w    -84.00 -46.00   0.38   79.50    --  -64.49 125.00  90.00  100
  7  \w    -44.00  -9.80   0.38   79.50    --  -64.49 125.00  90.00   90
  8  \w     98.00 135.24   0.38   79.50    --   66.52 125.00-120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115135000
_diffrn_orient_matrix_UB_12      -0.0239121000
_diffrn_orient_matrix_UB_13      0.0114440000
_diffrn_orient_matrix_UB_21      -0.0269044000
_diffrn_orient_matrix_UB_22      0.0137606000
_diffrn_orient_matrix_UB_23      0.0010178000
_diffrn_orient_matrix_UB_31      -0.0075987000
_diffrn_orient_matrix_UB_32      -0.0124096000
_diffrn_orient_matrix_UB_33      -0.0209619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            120362
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        51.279
_diffrn_reflns_theta_max         51.279
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             80576
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         22451
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      2.729
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1516
_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          0.4693
_refine_ls_wR_factor_ref         0.4847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18456
_reflns_number_total             22451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05791g2.cif
_cod_data_source_block           Cu58
_cod_depositor_comments          'Adding full bibliography for 7132667.cif.'
_cod_original_cell_volume        167260(3)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7132667
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.778
_shelx_estimated_absorpt_t_min   0.742
_diffrn_oxdiff_digest_frames
;
0104262c702dffbc9735850d9a574bad6f00889dcc1
;
_diffrn_oxdiff_digest_hkl
;
014dd9b09697676769a203f41937a7c87a214c
;
_reflns_odcompleteness_completeness 70.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C227-C221
 2.25 with sigma of 0.02
 C221-C223
 2.25 with sigma of 0.02
 C221-C222
 1.45 with sigma of 0.02
 P2-C35
 1.8 with sigma of 0.02
 P2-C34
 2.5 with sigma of 0.02
 P2-C30
 2.5 with sigma of 0.02
 P2-C28
 1.8 with sigma of 0.02
 P2-C27
 2.5 with sigma of 0.02
 C23-P2
 2.5 with sigma of 0.02
 P2-C37
 1.8 with sigma of 0.02
 C42-P2
 2.5 with sigma of 0.02
 C38-P2
 2.5 with sigma of 0.02
 C38-O36
 1.42 with sigma of 0.02
 O36-C34
 1.42 with sigma of 0.02
 O22-C42
 1.42 with sigma of 0.02
 O22-C23
 1.42 with sigma of 0.02
 C27-O29
 1.42 with sigma of 0.02
 O29-C30
 1.42 with sigma of 0.02
 C102-C101
 1.45 with sigma of 0.02
 C34-C38
 2.2 with sigma of 0.02
 C166-C165
 1.45 with sigma of 0.02
 C165-C171
 2.25 with sigma of 0.02
 C167-C165
 2.25 with sigma of 0.02
 C163-C157
 2.25 with sigma of 0.02
 C157-C159
 2.25 with sigma of 0.02
 C117-C123
 2.25 with sigma of 0.02
 C117-C119
 2.25 with sigma of 0.02
 C149-C151
 2.25 with sigma of 0.02
 C149-C155
 2.25 with sigma of 0.02
 C157-C156
 1.45 with sigma of 0.02
 C164-C165
 1.45 with sigma of 0.02
 C165-C166
 1.45 with sigma of 0.02
 C149-S4
 3 with sigma of 0.02
 C165-S6
 2.8 with sigma of 0.02
 C149-C148
 1.45 with sigma of 0.02
 C149-C150
 1.45 with sigma of 0.02
 C117-C116
 1.45 with sigma of 0.02
 C182-C181
 1.45 with sigma of 0.02
 C181-C180
 1.45 with sigma of 0.02
 C198-C197
 1.45 with sigma of 0.02
 C197-C196
 1.45 with sigma of 0.02
 C201-C201_$1
 3 with sigma of 0.02
 C187-C181
 2.5 with sigma of 0.02
 C183-C181
 2.5 with sigma of 0.02
 C203-C197
 2.5 with sigma of 0.02
 C199-C197
 2.5 with sigma of 0.02
 C101-C100
 1.45 with sigma of 0.02
 C100-S18
 1.78 with sigma of 0.02
 C116-S11
 1.85 with sigma of 0.02
 C125-C124
 1.45 with sigma of 0.02
 S4-C148
 1.85 with sigma of 0.02
 H15B-C156 = C156-S3
 1.85 with sigma of 0.02
 C222-C221
 1.45 with sigma of 0.02
 H22B-H227
 2 with sigma of 0.02
 H19A-H199
 2 with sigma of 0.02
 H10H-H11C
 2 with sigma of 0.02
 H201-H201_$1
 1.85 with sigma of 0.02
 C221-C220
 1.42 with sigma of 0.02
 C158-C157
 1.45 with sigma of 0.02
 C157-C158
 1.45 with sigma of 0.02
 C118-C117
 1.45 with sigma of 0.01
 C206-C205
 1.45 with sigma of 0.02
 C207-C205
 2.25 with sigma of 0.02
 C211-C205
 2.25 with sigma of 0.02
 C204-C205
 1.45 with sigma of 0.01
3. Restrained planarity
 C221, C222, C227, C226, C225, C224, C223
 with sigma of 0.1
 C109, C110, C115, C114, C113, C112, C111
 with sigma of 0.1
 C101, C102, C107, C103
 with sigma of 0.1
 C155, C154, C150, C151, C152, C153
 with sigma of 0.1
 C157, C158, C159, C163, C162, C161, C160
 with sigma of 0.1
 C117, C123, C122, C121, C120, C119
 with sigma of 0.1
 C149, C150, C151, C152, C154, C155, C153
 with sigma of 0.1
 C166, C165, C171, C170, C169, C168, C167
 with sigma of 0.1
 P2, C37, C42, C41, C40, C39, C38
 with sigma of 0.1
 P2, C35, C30, C34, C33, C32, C31
 with sigma of 0.1
 O36, C34, C35, C30, C31, C32, C33
 with sigma of 0.1
 P2, C28, C27, C23
 with sigma of 0.1
 C183, C182, C187, C181
 with sigma of 0.1
 C203, C199, C198, C197
 with sigma of 0.1
 C205, C206, C211, C207
 with sigma of 0.1
4. Rigid bond restraints
 S18, Cu22, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S11, Cu26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C113 \\sim C114 \\sim C115 \\sim C110 \\sim C112 \\sim C111: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C234 \\sim C233 \\sim C232 \\sim C231 \\sim C230 \\sim C235: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C118 \\sim C119 \\sim C120 \\sim C121 \\sim C123 \\sim C122: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C222 \\sim C227 \\sim C226 \\sim C225 \\sim C224 \\sim C223: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C238 \\sim C239 \\sim C240 \\sim C241 \\sim C242 \\sim C243: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C151 \\sim C150 \\sim C155 \\sim C154 \\sim C153 \\sim C152: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C155 \\sim C154 \\sim C153 \\sim C152 \\sim C151 \\sim C150: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C182 \\sim C187 \\sim C186 \\sim C185 \\sim C184 \\sim C183: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C35 \\sim C34 \\sim C32 \\sim C33 \\sim C30 \\sim C31: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C28 \\sim C23 \\sim C24 \\sim C25 \\sim C27 \\sim C26: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
O22 \\sim C23 \\sim O36 \\sim C38: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C165 \\sim C166 \\sim C167 \\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim
C164: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C157 \\sim C158 \\sim C159 \\sim C160 \\sim C161 \\sim C162 \\sim C163: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C150 \\sim C155 \\sim C154 \\sim C153 \\sim C152 \\sim C151 \\sim C149: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C210 \\sim C209 \\sim C208 \\sim C207 \\sim C206 \\sim C211: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C35 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim O36 \\sim C38 \\sim
C37 \\sim C42 \\sim C41 \\sim C40 \\sim C39 \\sim O22 \\sim C23 \\sim C24 \\sim
C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C202 \\sim C201 \\sim C200 \\sim C199 \\sim C198 \\sim C203: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Cu30 \\sim S15 \\sim Cu22 \\sim P2: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
S18 \\sim Cu22: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
C115 \\sim C114 \\sim C113 \\sim C112 \\sim C110 \\sim C111 \\sim C109 \\sim
C108: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C123 \\sim C118 \\sim C122 \\sim C121 \\sim C120 \\sim C119 \\sim C117 \\sim
C116: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C149 \\sim C154 \\sim C155 \\sim C151 \\sim C150 \\sim C153 \\sim C152: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C156 \\sim C157 \\sim C163 \\sim C162 \\sim C161 \\sim C160 \\sim C159 \\sim
C158: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
P2 \\sim Cu22 \\sim S18 \\sim Cu20: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C139 \\sim C138 \\sim C137 \\sim C136: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim C155 \\sim
C154: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
S18 \\sim Cu22 \\sim P2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
S11 \\sim Cu26: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C197 \\sim C198: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
O29 \\sim C27 \\sim C30: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C220 \\sim C221: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04
C197 \\sim C198 \\sim C196: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C145 \\sim C147 \\sim C146 \\sim C144 \\sim C142 \\sim C143: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
S4 \\sim C148: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S11 \\sim C116: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O29 \\sim C27: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C18 \\sim C17 \\sim C19 \\sim C16 \\sim C20: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C10 \\sim C9 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C108 \\sim C109 \\sim S16: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
S11 \\sim C116 \\sim C117: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C124 \\sim C125 \\sim C126: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C130 \\sim C131 \\sim C126: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
S6 \\sim C164 \\sim C165: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C175 \\sim C174 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C173 \\sim
C172: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C196 \\sim S12 \\sim C197: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C215 \\sim C214 \\sim C213 \\sim C212 \\sim C216: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C222 \\sim C221 \\sim C220: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C101 \\sim C102 \\sim C100: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C129 \\sim C128 \\sim C127 \\sim C130 \\sim C131 \\sim C126 \\sim C125 \\sim
C124: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C219 \\sim C214 \\sim C218 \\sim C213 \\sim C212: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C220 \\sim C221 \\sim C222: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O1 \\sim C20 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O8 \\sim C9 \\sim C6 \\sim C7 \\sim C10 \\sim C14: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C18 \\sim C16 \\sim C17 \\sim O15: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C108 \\sim S16 \\sim C109: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C116 \\sim S11 \\sim C117: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C148 \\sim C149 \\sim S4 \\sim C150: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C182 \\sim C180 \\sim C181: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C180 \\sim C181 \\sim C182: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O29 \\sim C27 \\sim C26 \\sim C30: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C141 \\sim C140 \\sim C142: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C181 \\sim C180 \\sim C182: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C9 \\sim O8 \\sim C6 \\sim C10 \\sim C11 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.01
S16 \\sim C108 \\sim C109: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C148 \\sim S4 \\sim C149: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C156 \\sim S3 \\sim C157: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
S3 \\sim C156 \\sim C157: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.005
C218 \\sim C214 \\sim C215 \\sim C216 \\sim C219 \\sim C217: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
S4 \\sim C148 \\sim C149: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.002
C156 \\sim S6 \\sim C164 \\sim C165: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.002
C205 \\sim C204 \\sim S17 \\sim C206: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C206 \\sim C205 \\sim C204: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Fixed Uiso: C148(0.3) C149(0.3) C155(0.3) C150(0.3) C151(0.3) C152(0.3)
 C153(0.3) C154(0.3) C156(0.3) C157(0.3) C158(0.3) C163(0.3) C162(0.3)
 C161(0.3) C160(0.3) C159(0.3) C164(0.3) C165(0.3) C166(0.3) C167(0.3)
 C168(0.3) C169(0.3) C170(0.3) C171(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10C,H10D), C108(H10E,H10F), C109(H10G,H10H), C116(H11A,
 H11B), C117(H11C,H11D), C124(H12A,H12B), C125(H12C,H12D), C132(H13A,H13B),
 C133(H13C,H13D), C140(H14A,H14B), C141(H14C,H14D), C148(H14E,H14F), C149(H14G,
 H14H), C156(H15A,H15B), C157(H15C,H15D), C164(H16A,H16B), C165(H16C,H16D),
 C172(H17A,H17B), C173(H17C,H17D), C180(H18A,H18B), C181(H18C,H18D), C188(H18E,
 H18F), C189(H18G,H18H), C196(H19A,H19B), C197(H19C,H19D), C204(H20A,H20B),
 C205(H20C,H20D), C212(H21A,H21B), C213(H21C,H21D), C220(H22A,H22B), C221(H22C,
 H22D), C228(H22E,H22F), C229(H22G,H22H), C236(H23A,H23B), C237(H23C,H23D)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C12(H12), C11(H11), C10(H10), C19(H19), C18(H18),
 C17(H17), C24(H24), C25(H25), C26(H26), C33(H33), C32(H32), C31(H31), C39(H39),
  C40(H40), C41(H41), C106(H106), C105(H105), C104(H104), C103(H103),
 C107(H107), C115(H115), C114(H114), C113(H113), C112(H112), C111(H111),
 C123(H123), C122(H122), C121(H121), C120(H120), C119(H119), C131(H131),
 C130(H130), C129(H129), C128(H128), C127(H127), C139(H139), C138(H138),
 C137(H137), C136(H136), C135(H135), C147(H147), C146(H146), C145(H145),
 C144(H144), C143(H143), C155(H155), C151(H151), C152(H152), C153(H153),
 C154(H154), C163(H163), C162(H162), C161(H161), C160(H160), C159(H159),
 C167(H167), C168(H168), C169(H169), C170(H170), C171(H171), C175(H175),
 C176(H176), C177(H177), C178(H178), C179(H179), C187(H187), C186(H186),
 C185(H185), C184(H184), C183(H183), C195(H195), C194(H194), C193(H193),
 C192(H192), C191(H191), C199(H199), C200(H200), C201(H201), C202(H202),
 C203(H203), C207(H207), C208(H208), C209(H209), C210(H210), C211(H211),
 C217(H217), C216(H216), C215(H215), C219(H219), C218(H218), C223(H223),
 C224(H224), C225(H225), C226(H226), C227(H227), C235(H235), C234(H234),
 C233(H233), C232(H232), C231(H231), C243(H243), C242(H242), C241(H241),
 C240(H240), C239(H239)
7.c Fitted hexagon refined as free rotating group:
 C7(C6,C5,C4,C3,C2), C14(C13,C12,C11,C10,C9), C21(C20,C19,C18,C17,C16),
 C23(C24,C25,C26,C27,C28), C35(C34,C33,C32,C31,C30), C37(C38,C39,C40,C41,C42),
 C106(C105,C104,C103,C102,C107), C110(C115,C114,C113,C112,C111), C118(C123,C122,
 C121,C120,C119), C126(C131,C130,C129,C128,C127), C134(C139,C138,C137,C136,
 C135), C142(C147,C146,C145,C144,C143), C155(C150,C151,C152,C153,C154),
 C158(C163,C162,C161,C160,C159), C166(C167,C168,C169,C170,C171), C174(C175,C176,
 C177,C178,C179), C187(C186,C185,C184,C183,C182), C190(C195,C194,C193,C192,
 C191), C198(C199,C200,C201,C202,C203), C206(C207,C208,C209,C210,C211),
 C217(C216,C215,C214,C219,C218), C222(C223,C224,C225,C226,C227), C230(C235,C234,
 C233,C232,C231), C238(C243,C242,C241,C240,C239)
;
_shelx_res_checksum              64376
_shelx_hkl_checksum              13602
_shelx_fab_checksum              42093
_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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.675