Unexpected and divergent mechanosynthesis of furanoid-bridged fullerene dimers C<sub>120</sub>O and C<sub>120</sub>O<sub>2</sub>.
Shao, Gang; Liu, Yuan-Yuan; Niu, Chuang; Yin, Zheng-Chun; Ye, Shi-Qi; Yao, Yang-Rong; Chen, Muqing; Chen, Jun-Shen; Xia, Xu-Ling; Yang, Shangfeng; Wang, Guan-Wu; Chemical science 15 (2024) 14899–14904; doi:10.1039/d4sc04167d

data_1572376
_publ_section_title
;
 Unexpected and divergent mechanosynthesis of furanoid-bridged fullerene
 dimers C<sub>120</sub>O and C<sub>120</sub>O<sub>2</sub>.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14899
_journal_page_last               14904
_journal_paper_doi               10.1039/d4sc04167d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '8(C60 H40 N10), C240 O2'
_chemical_formula_sum            'C720 H320 N80 O2'
_chemical_formula_weight         10122.54
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.970(3)
_cell_angle_beta                 94.818(2)
_cell_angle_gamma                100.160(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2723(4)
_cell_length_b                   29.9136(10)
_cell_length_c                   32.5999(10)
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.9850
_cell_measurement_theta_min      3.6040
_cell_volume                     13041.3(7)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_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    -94.00 -47.00   1.00   10.00    --  -41.76 -38.00  30.00   47
  2  \w    -48.00 -16.00   1.00   10.00    --  -41.76 -57.00  30.00   32
  3  \w    -73.00  24.00   1.00   10.00    --  -41.76  77.00 -60.00   97
  4  \w    -65.00  31.00   1.00   10.00    --  -41.76  57.00-180.00   96
  5  \w    -83.00 -48.00   1.00   10.00    --  -41.76 125.00 -90.00   35
  6  \w   -109.00 -69.00   1.00   10.00    --  -41.76 -57.00  30.00   40
  7  \w     59.00  84.00   1.00   10.00    --   41.76-125.00-180.00   25
  8  \w     38.00  74.00   1.00   20.00    --  106.05 -30.00-180.00   36
  9  \w     90.00 172.00   1.00   20.00    --  106.05  30.00  90.00   82
 10  \w    112.00 160.00   1.00   20.00    --  106.05 125.00 -90.00   48
 11  \w    107.00 165.00   1.00   20.00    --  106.05  77.00 -60.00   58
 12  \w     97.00 177.00   1.00   20.00    --  106.05  45.00   0.00   80
 13  \w     36.00 135.00   1.00   20.00    --  106.05 -61.00-120.00   99
 14  \w     60.00 105.00   1.00   20.00    --  106.05 -94.00 120.00   45
 15  \w    140.00 165.00   1.00   20.00    --  106.05  77.00 150.00   25
 16  \w     51.00 107.00   1.00   20.00    --  106.05 -94.00  30.00   56
 17  \w     93.00 134.00   1.00   20.00    --  106.05 -30.00-180.00   41
 18  \w     33.00 129.00   1.00   20.00    --  106.05 -45.00   0.00   96
 19  \w     28.00 108.00   1.00   20.00    --  106.05-104.00-140.36   80
 20  \w     78.00 108.00   1.00   20.00    --  106.05-107.00 -46.98   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587325000
_diffrn_orient_matrix_UB_12      -0.0449773000
_diffrn_orient_matrix_UB_13      0.0071196000
_diffrn_orient_matrix_UB_21      -0.0803175000
_diffrn_orient_matrix_UB_22      -0.0017334000
_diffrn_orient_matrix_UB_23      -0.0354135000
_diffrn_orient_matrix_UB_31      0.0486374000
_diffrn_orient_matrix_UB_32      -0.0312031000
_diffrn_orient_matrix_UB_33      -0.0340529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            92846
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.076
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90238
_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            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5320
_refine_ls_number_reflns         50450
_refine_ls_number_restraints     7598
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26523
_reflns_number_total             50450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04167d2.cif
_cod_data_source_block           sg-20220309-p1_auto
_cod_depositor_comments
'Adding full bibliography for 1572375--1572376.cif.'
_cod_database_code               1572376
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C120O1
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N503-C504 \\sim N503-C507 \\sim C504-C505 \\sim C505-C506 \\sim C507-C506
 with sigma of 0.02
 C499-N498 \\sim N498-C502 \\sim C502-C501 \\sim C500-C501 \\sim C500-C499
 with sigma of 0.02
 N498-C502 \\sim C502-C501 \\sim C500-C501 \\sim C500-C499 \\sim N498-C499
 with sigma of 0.02
 N503-C507 \\sim N503-C504 \\sim C507-C506 \\sim C505-C506 \\sim C504-C505
 with sigma of 0.02
 C156-C157 \\sim C156-C129 \\sim C129-C128 \\sim C127-C128 \\sim C127-C157
 with sigma of 0.02
 C153-C152 \\sim C177-C152 \\sim C177-C131 \\sim C130-C131 \\sim C153-C130
 with sigma of 0.02
 C185-C184 \\sim C184-C140 \\sim C139-C140 \\sim C139-C138 \\sim C185-C138
 with sigma of 0.02
 C170-C142 \\sim C141-C142 \\sim C141-C168 \\sim C169-C168 \\sim C170-C169
 with sigma of 0.02
 C167-C166 \\sim C163-C167 \\sim C163-C164 \\sim C164-C165 \\sim C166-C165
 with sigma of 0.02
 C127-C128 \\sim C127-C157 \\sim C156-C157 \\sim C129-C128 \\sim C156-C129
 with sigma of 0.02
 C155-C154 \\sim C155-C147 \\sim C148-C147 \\sim C149-C148 \\sim C149-C154
 with sigma of 0.02
 C151-C150 \\sim C180-C150 \\sim C180-C179 \\sim C178-C179 \\sim C178-C151
 with sigma of 0.02
 C135-C136 \\sim C137-C136 \\sim C137-C172 \\sim C172-C134 \\sim C135-C134
 with sigma of 0.02
 C164-C165 \\sim C166-C165 \\sim C167-C166 \\sim C163-C167 \\sim C163-C164
 with sigma of 0.02
 C161-C162 \\sim C175-C162 \\sim C175-C126 \\sim C160-C126 \\sim C160-C161
 with sigma of 0.02
 C171-C159 \\sim C158-C159 \\sim C158-C146 \\sim C146-C145 \\sim C171-C145
 with sigma of 0.02
 C148-C147 \\sim C155-C147 \\sim C155-C154 \\sim C149-C154 \\sim C149-C148
 with sigma of 0.02
 C151-C150 \\sim C180-C150 \\sim C178-C179 \\sim C178-C151 \\sim C180-C179
 with sigma of 0.02
 C160-C161 \\sim C160-C159 \\sim C171-C159 \\sim C171-C170 \\sim C170-C169
\\sim C161-C169
 with sigma of 0.02
 C141-C142 \\sim C141-C140 \\sim C184-C140 \\sim C183-C184 \\sim C183-C143
\\sim C143-C142
 with sigma of 0.02
 C183-C184 \\sim C185-C184 \\sim C185-C179 \\sim C180-C179 \\sim C180-C181
\\sim C183-C181
 with sigma of 0.02
 C175-C126 \\sim C160-C126 \\sim C160-C161 \\sim C175-C162 \\sim C161-C162
 with sigma of 0.02
 C125-C191 \\sim C191-C192 \\sim C228-C192 \\sim C228-C124 \\sim C125-C124
 with sigma of 0.02
 C228-C192 \\sim C191-C192 \\sim C125-C191 \\sim C125-C124 \\sim C228-C124
 with sigma of 0.02
 C125-C124 \\sim C228-C124 \\sim C228-C192 \\sim C191-C192 \\sim C125-C191
 with sigma of 0.02
 C173-C174 \\sim C176-C174 \\sim C176-C132 \\sim C132-C133 \\sim C173-C133
 with sigma of 0.02
 C228-C124 \\sim C125-C124 \\sim C125-C191 \\sim C191-C192 \\sim C228-C192
 with sigma of 0.02
 C175-C162 \\sim C161-C162 \\sim C175-C126 \\sim C160-C126 \\sim C160-C161
 with sigma of 0.02
 C125-C191 \\sim C190-C191 \\sim C189-C190 \\sim C188-C189 \\sim C188-C187
\\sim C125-C187
 with sigma of 0.02
 C160-C126 \\sim C160-C159 \\sim C158-C159 \\sim C158-C157 \\sim C127-C157
\\sim C127-C126
 with sigma of 0.02
 C175-C126 \\sim C127-C126 \\sim C127-C128 \\sim C176-C128 \\sim C176-C174
\\sim C175-C174
 with sigma of 0.02
 C16-C26 \\sim C16-C17 \\sim C27-C17 \\sim C27-C25 \\sim C26-C25
 with sigma of 0.02
 C22-C21 \\sim C20-C21 \\sim C20-C39 \\sim C38-C39 \\sim C22-C38
 with sigma of 0.02
 C113-C114 \\sim C110-C114 \\sim C110-C111 \\sim C111-C112 \\sim C113-C112
 with sigma of 0.02
 C52-C13 \\sim C52-C10 \\sim C11-C10 \\sim C11-C12 \\sim C13-C12
 with sigma of 0.02
 C28-C29 \\sim C37-C29 \\sim C37-C23 \\sim C23-C24 \\sim C28-C24
 with sigma of 0.02
 C22-C38 \\sim C38-C39 \\sim C20-C39 \\sim C20-C21 \\sim C22-C21
 with sigma of 0.02
 C118-C19 \\sim C18-C19 \\sim C18-C116 \\sim C115-C116 \\sim C118-C115
 with sigma of 0.02
 C24-C25 \\sim C27-C25 \\sim C27-C21 \\sim C22-C21 \\sim C22-C23 \\sim C23-C24
 with sigma of 0.02
 C18-C116 \\sim C117-C116 \\sim C117-C15 \\sim C16-C15 \\sim C16-C17 \\sim
C18-C17
 with sigma of 0.02
 C32-C33 \\sim C32-C36 \\sim C35-C36 \\sim C33-C34 \\sim C35-C34
 with sigma of 0.02
 C118-C19 \\sim C118-C115 \\sim C115-C116 \\sim C18-C116 \\sim C18-C19
 with sigma of 0.02
 C18-C17 \\sim C16-C17 \\sim C18-C116 \\sim C117-C116 \\sim C117-C15 \\sim
C16-C15
 with sigma of 0.02
 C28-C11 \\sim C11-C12 \\sim C26-C12 \\sim C26-C25 \\sim C24-C25 \\sim C28-C24
 with sigma of 0.02
 C20-C39 \\sim C40-C39 \\sim C40-C41 \\sim C118-C41 \\sim C118-C19 \\sim C20-C19
 with sigma of 0.02
 C117-C15 \\sim C16-C15 \\sim C16-C17 \\sim C18-C116 \\sim C18-C17 \\sim
C117-C116
 with sigma of 0.02
 C102-C101 \\sim C102-C76 \\sim C76-C75 \\sim C106-C75 \\sim C106-C101
 with sigma of 0.02
 C1-C2 \\sim C1-C94 \\sim C94-C86 \\sim C85-C86 \\sim C85-C3 \\sim C2-C3
 with sigma of 0.02
 C49-C50 \\sim C49-C48 \\sim C53-C48 \\sim C53-C51 \\sim C50-C51
 with sigma of 0.02
 C108-C14 \\sim C108-C50 \\sim C50-C51 \\sim C52-C51 \\sim C13-C14 \\sim C52-C13
 with sigma of 0.02
 C108-C50 \\sim C50-C51 \\sim C52-C51 \\sim C52-C13 \\sim C13-C14 \\sim C108-C14
 with sigma of 0.02
 C108-C14 \\sim C108-C50 \\sim C52-C51 \\sim C50-C51 \\sim C52-C13 \\sim C13-C14
 with sigma of 0.02
 C50-C51 \\sim C52-C51 \\sim C52-C13 \\sim C13-C14 \\sim C108-C14 \\sim C108-C50
 with sigma of 0.02
 C523-C524 \\sim C530-C524 \\sim C536-C530 \\sim C536-C537 \\sim C538-C537
\\sim C523-C538
 with sigma of 0.02
 C563-N562 \\sim C566-N562 \\sim C566-C565 \\sim C564-C563 \\sim C564-C565
 with sigma of 0.02
 N562-C566 \\sim C566-C565 \\sim C564-C565 \\sim C564-C563 \\sim N562-C563
 with sigma of 0.02
 C566-C565 \\sim N562-C566 \\sim N562-C563 \\sim C564-C563 \\sim C564-C565
 with sigma of 0.02
 C219-C187 \\sim C218-C219 \\sim C218-C217 \\sim C188-C217 \\sim C188-C187
 with sigma of 0.02
 C123-C124 \\sim C123-C220 \\sim C219-C220 \\sim C219-C187 \\sim C125-C124
\\sim C125-C187
 with sigma of 0.02
 C40-C41 \\sim C40-C121 \\sim C121-C43 \\sim C42-C43 \\sim C42-C41
 with sigma of 0.02
 C32-C33 \\sim C32-C31 \\sim C120-C31 \\sim C120-C46 \\sim C45-C46 \\sim C45-C33
 with sigma of 0.02
 C581-C587 \\sim C523-C587 \\sim C523-C538 \\sim C539-C538 \\sim C580-C539
\\sim C580-C581
 with sigma of 0.02
 C539-C538 \\sim C538-C537 \\sim C541-C537 \\sim C541-C540 \\sim C539-C540
 with sigma of 0.02
 C567-C540 \\sim C541-C540 \\sim C542-C541 \\sim C542-C555 \\sim C555-C561
\\sim C567-C561
 with sigma of 0.02
 C580-C539 \\sim C539-C540 \\sim C567-C540 \\sim C568-C567 \\sim C568-C574
\\sim C580-C574
 with sigma of 0.02
 C9-C30 \\sim C9-C10 \\sim C11-C10 \\sim C28-C11 \\sim C28-C29 \\sim C30-C29
 with sigma of 0.02
 C9-C10 \\sim C9-C30 \\sim C30-C29 \\sim C11-C10 \\sim C28-C11 \\sim C28-C29
 with sigma of 0.02
 C32-C36 \\sim C37-C36 \\sim C37-C29 \\sim C30-C29 \\sim C30-C31 \\sim C32-C31
 with sigma of 0.02
3. Rigid bond restraints
 O186, C187
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O186, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C228, C124
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C228, C227
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C228, C192
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O54, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C576, N575
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C106
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C545, C546
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C545, N544
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C565, C564
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C565, C566
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C497, N493
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C497, C496
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C94, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C94, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C94, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C85
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C87
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N556, C555
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N556, C560
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N556, C557
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C494 \\sim C497 \\sim C492 \\sim C489 \\sim C519 \\sim C522 \\sim C517 \\sim
C514 \\sim C458 \\sim C461 \\sim C472 \\sim C475 \\sim C480 \\sim C477 \\sim
C509 \\sim C512 \\sim C507 \\sim C504 \\sim C502 \\sim C499: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C495 \\sim C496 \\sim C501 \\sim C500 \\sim C505 \\sim C506 \\sim C511 \\sim
C510 \\sim C478 \\sim C479 \\sim C474 \\sim C473 \\sim C459 \\sim C460 \\sim
C515 \\sim C516 \\sim C520 \\sim C521 \\sim C490 \\sim C491: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N518 \\sim N513 \\sim N457 \\sim N471 \\sim N476 \\sim N508 \\sim N503 \\sim
N498 \\sim N493 \\sim N488: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C482 \\sim C484 \\sim C485 \\sim C487 \\sim C455 \\sim C453 \\sim C456 \\sim
C470 \\sim C469 \\sim C481: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C228 \\sim C124 \\sim C192 \\sim C227: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C12 \\sim C13 \\sim C11 \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C579 \\sim C576 \\sim C583 \\sim C586 \\sim C592 \\sim C589 \\sim C526 \\sim
C529 \\sim C532 \\sim C535 \\sim C554 \\sim C551 \\sim C545 \\sim C548 \\sim
C560 \\sim C557 \\sim C563 \\sim C566 \\sim C570 \\sim C573: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C572 \\sim C571 \\sim C565 \\sim C564 \\sim C558 \\sim C559 \\sim C547 \\sim
C546 \\sim C552 \\sim C553 \\sim C534 \\sim C533 \\sim C528 \\sim C527 \\sim
C591 \\sim C592 \\sim C584 \\sim C585 \\sim C578 \\sim C577: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C195 \\sim C174 \\sim C175 \\sim C173 \\sim C176 \\sim C126 \\sim C162 \\sim
C133 \\sim C164 \\sim C128 \\sim C132 \\sim C127 \\sim C160 \\sim C125 \\sim
C161 \\sim C163 \\sim C134 \\sim C165 \\sim C129 \\sim C131 \\sim C157 \\sim
C159 \\sim C191 \\sim C124 \\sim C187 \\sim C169 \\sim C167 \\sim C135 \\sim
C172 \\sim C166 \\sim C130 \\sim C156 \\sim C177 \\sim C158 \\sim C171 \\sim
C190 \\sim C192 \\sim C123 \\sim C228 \\sim C188 \\sim C219 \\sim C168 \\sim
C170 \\sim C136 \\sim C137 \\sim C139 \\sim C153 \\sim C155 \\sim C152 \\sim
C146 \\sim C145 \\sim C189 \\sim C193 \\sim C220 \\sim C122 \\sim C227 \\sim
C217 \\sim C218 \\sim C141 \\sim C142 \\sim C178 \\sim C138 \\sim C140 \\sim
C154 \\sim C147 \\sim C151 \\sim C144 \\sim C194 \\sim C196 \\sim C215 \\sim
C201 \\sim C221 \\sim C226 \\sim C222 \\sim C202 \\sim C216 \\sim C235 \\sim
C143 \\sim C179 \\sim C185 \\sim C184 \\sim C149 \\sim C148 \\sim C150 \\sim
C182 \\sim C199 \\sim C197 \\sim C214 \\sim C200 \\sim C234 \\sim C225 \\sim
C223 \\sim C203 \\sim C237 \\sim C236 \\sim C183 \\sim C180 \\sim C181 \\sim
C198 \\sim C239 \\sim C213 \\sim C205 \\sim C233 \\sim C224 \\sim C232 \\sim
C204 \\sim C212 \\sim C238 \\sim C241 \\sim C240 \\sim C206 \\sim C229 \\sim
C231 \\sim C230 \\sim C211 \\sim C210 \\sim C242 \\sim C207 \\sim C209 \\sim
C208: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C12 \\sim C13 \\sim C11 \\sim C26 \\sim C10 \\sim C52 \\sim C14 \\sim C16 \\sim
C25 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C497 \\sim C494 \\sim C499 \\sim C502 \\sim C504 \\sim C507 \\sim C509 \\sim
C512 \\sim C480 \\sim C477 \\sim C472 \\sim C475 \\sim C461 \\sim C458 \\sim
C517 \\sim C514 \\sim C519 \\sim C522 \\sim C516 \\sim C515 \\sim C520 \\sim
C521 \\sim C492 \\sim C491 \\sim C490 \\sim C489 \\sim C495 \\sim C496 \\sim
C500 \\sim C501 \\sim C505 \\sim C506 \\sim C510 \\sim C511 \\sim C479 \\sim
C474 \\sim C473 \\sim C478 \\sim C459 \\sim C460: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
N493 \\sim N488 \\sim N498 \\sim N508 \\sim N476 \\sim N503 \\sim N471 \\sim
N457 \\sim N513 \\sim N518: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C67 \\sim C66 \\sim C106 \\sim C73 \\sim C68 \\sim C69 \\sim C65 \\sim C74
\\sim C75 \\sim C72 \\sim C71 \\sim C70: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C94 \\sim C86 \\sim C87 \\sim C92 \\sim C93 \\sim C1 \\sim C97 \\sim C96 \\sim
C95 \\sim C85 \\sim C3 \\sim C2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C40 \\sim C39 \\sim C20 \\sim C19 \\sim C118 \\sim C41 \\sim C42 \\sim C121
\\sim C43 \\sim C34 \\sim C35 \\sim C38: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C543 \\sim C536 \\sim C549 \\sim C542 \\sim C537 \\sim C541 \\sim C555 \\sim
C561 \\sim C567 \\sim C540 \\sim C539 \\sim C538 \\sim C523 \\sim C524 \\sim
C530 \\sim C587 \\sim C581 \\sim C580 \\sim C574 \\sim C568: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C90 \\sim C8 \\sim C9 \\sim C120 \\sim C53 \\sim C7 \\sim C10 \\sim C30 \\sim
C46 \\sim C31 \\sim C48 \\sim C51 \\sim C70 \\sim C6 \\sim C55 \\sim C11 \\sim
C52 \\sim C29 \\sim C45 \\sim C47 \\sim C32 \\sim C49 \\sim C50 \\sim C71 \\sim
C68 \\sim C5 \\sim C107 \\sim C56 \\sim C59 \\sim C12 \\sim C28 \\sim C13 \\sim
C37 \\sim C44 \\sim C33 \\sim C119 \\sim C36 \\sim C111 \\sim C108 \\sim C72
\\sim C67 \\sim C69 \\sim C84 \\sim C4 \\sim C82 \\sim C57 \\sim C58 \\sim C26
\\sim C24 \\sim C14 \\sim C23 \\sim C43 \\sim C34 \\sim C112 \\sim C35 \\sim
C110 \\sim C109 \\sim C73 \\sim C80 \\sim C74 \\sim C66 \\sim C65 \\sim C83
\\sim C85 \\sim C3 \\sim C81 \\sim C63 \\sim C60 \\sim C25 \\sim C16 \\sim C15
\\sim C22 \\sim C42 \\sim C121 \\sim C113 \\sim C38 \\sim C114 \\sim C117 \\sim
C79 \\sim C75 \\sim C106 \\sim C64 \\sim C88 \\sim C86 \\sim C2 \\sim C89 \\sim
C62 \\sim C61 \\sim C27 \\sim C17 \\sim C21 \\sim C41 \\sim C40 \\sim C39 \\sim
C115 \\sim C116 \\sim C78 \\sim C76 \\sim C101 \\sim C100 \\sim C87 \\sim C94
\\sim C1 \\sim C99 \\sim C97 \\sim C18 \\sim C20 \\sim C118 \\sim C77 \\sim
C102 \\sim C92 \\sim C93 \\sim C91 \\sim C98 \\sim C96 \\sim C19 \\sim C105
\\sim C103 \\sim C95 \\sim C104: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C8 \\sim C9 \\sim C120 \\sim C53 \\sim C10 \\sim C30 \\sim C46 \\sim C31 \\sim
C48 \\sim C51 \\sim C70 \\sim C6 \\sim C11 \\sim C52 \\sim C29 \\sim C45 \\sim
C47 \\sim C32 \\sim C49 \\sim C50 \\sim C71 \\sim C68 \\sim C5 \\sim C107 \\sim
C56 \\sim C59 \\sim C12 \\sim C28 \\sim C13 \\sim C37 \\sim C44 \\sim C33 \\sim
C119 \\sim C36 \\sim C111 \\sim C108 \\sim C72 \\sim C67 \\sim C69 \\sim C84
\\sim C4 \\sim C82 \\sim C57 \\sim C58 \\sim C26 \\sim C24 \\sim C14 \\sim C23
\\sim C43 \\sim C34 \\sim C112 \\sim C35 \\sim C110 \\sim C109 \\sim C73 \\sim
C80 \\sim C66 \\sim C65 \\sim C83 \\sim C85 \\sim C3 \\sim C81 \\sim C63 \\sim
C60 \\sim C25 \\sim C16 \\sim C15 \\sim C22 \\sim C42 \\sim C121 \\sim C113
\\sim C38 \\sim C114 \\sim C117 \\sim C74 \\sim C79 \\sim C106 \\sim C64 \\sim
C88 \\sim C86 \\sim C2 \\sim C89 \\sim C62 \\sim C61 \\sim C27 \\sim C17 \\sim
C21 \\sim C41 \\sim C40 \\sim C39 \\sim C115 \\sim C116 \\sim C75 \\sim C78
\\sim C101 \\sim C100 \\sim C87 \\sim C94 \\sim C1 \\sim C90 \\sim C99 \\sim
C97 \\sim C18 \\sim C20 \\sim C118 \\sim C76 \\sim C77 \\sim C102 \\sim C92
\\sim C93 \\sim C91 \\sim C98 \\sim C96 \\sim C19 \\sim C105 \\sim C103 \\sim
C95 \\sim C104 \\sim C55 \\sim C7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N569 \\sim N575 \\sim N582 \\sim N588 \\sim N525 \\sim N531 \\sim N550 \\sim
N544 \\sim N556 \\sim N562: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C516) \\sim Ueq, Uanis(C514) \\sim Ueq, Uanis(C461) \\sim Ueq,
Uanis(C456) \\sim Ueq, Uanis(C455) \\sim Ueq, Uanis(C458) \\sim Ueq,
Uanis(C459) \\sim Ueq, Uanis(C475) \\sim Ueq, Uanis(C509) \\sim Ueq,
Uanis(C510) \\sim Ueq, Uanis(C511) \\sim Ueq, Uanis(C505) \\sim Ueq,
Uanis(C507) \\sim Ueq, Uanis(C506) \\sim Ueq, Uanis(C504) \\sim Ueq,
Uanis(C482) \\sim Ueq, Uanis(C466) \\sim Ueq, Uanis(C464) \\sim Ueq,
Uanis(N518) \\sim Ueq, Uanis(C519) \\sim Ueq, Uanis(C520) \\sim Ueq,
Uanis(C521) \\sim Ueq, Uanis(C491) \\sim Ueq, Uanis(C522) \\sim Ueq,
Uanis(N488) \\sim Ueq, Uanis(C489) \\sim Ueq, Uanis(N493) \\sim Ueq,
Uanis(C494) \\sim Ueq, Uanis(C496) \\sim Ueq, Uanis(C500) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N498) \\sim Ueq, Uanis(C501) \\sim Ueq, Uanis(C500) \\sim Ueq,
Uanis(C499) \\sim Ueq, Uanis(C502) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C329) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C522) \\sim Ueq, Uanis(C459) \\sim Ueq, Uanis(C505) \\sim Ueq,
Uanis(N457) \\sim Ueq, Uanis(C510) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N513) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N508) \\sim Ueq, Uanis(C482) \\sim Ueq, Uanis(N503) \\sim Ueq,
Uanis(N498) \\sim Ueq, Uanis(C499) \\sim Ueq, Uanis(C495) \\sim Ueq,
Uanis(C520) \\sim Ueq, Uanis(C517) \\sim Ueq, Uanis(C516) \\sim Ueq,
Uanis(C514) \\sim Ueq, Uanis(C460) \\sim Ueq, Uanis(N471) \\sim Ueq,
Uanis(C474) \\sim Ueq, Uanis(C509) \\sim Ueq, Uanis(C512) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C482) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N488) \\sim Ueq, Uanis(C514) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C188) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C237) \\sim Ueq,
Uanis(C192) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C228) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C167) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C184) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C190) \\sim Ueq,
Uanis(C199) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C225) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C218) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C156) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C174) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C119) \\sim Ueq, Uanis(C502) \\sim Ueq, Uanis(C231) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O54) \\sim Ueq, Uanis(O186) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C576) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C546) \\sim Ueq, Uanis(C551) \\sim Ueq, Uanis(C533) \\sim Ueq,
Uanis(C586) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C472) \\sim Ueq, Uanis(C532) \\sim Ueq, Uanis(N550) \\sim Ueq,
Uanis(C461) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C565) \\sim Ueq, Uanis(C501) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C102) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N531) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C134) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C219) \\sim Ueq, Uanis(C226) \\sim Ueq, Uanis(C197) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C545) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C565) \\sim Ueq, Uanis(C545) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C479) \\sim Ueq, Uanis(C497) \\sim Ueq, Uanis(C492) \\sim Ueq,
Uanis(C520) \\sim Ueq, Uanis(C516) \\sim Ueq, Uanis(C460) \\sim Ueq,
Uanis(C505) \\sim Ueq, Uanis(C506) \\sim Ueq, Uanis(C500) \\sim Ueq,
Uanis(C496) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C497) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C497) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C537) \\sim Ueq, Uanis(C497) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C67) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C67) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C94) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C121)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C541) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C580) \\sim Ueq, Uanis(C497) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(N582) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C40) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C563) \\sim Ueq, Uanis(C564) \\sim Ueq, Uanis(C566) \\sim Ueq,
Uanis(N556) \\sim Ueq, Uanis(C557) \\sim Ueq, Uanis(C558) \\sim Ueq,
Uanis(C559) \\sim Ueq, Uanis(C554) \\sim Ueq, Uanis(C533) \\sim Ueq,
Uanis(C535) \\sim Ueq, Uanis(C589) \\sim Ueq, Uanis(C553) \\sim Ueq,
Uanis(C552) \\sim Ueq, Uanis(C551) \\sim Ueq, Uanis(C534) \\sim Ueq,
Uanis(C590) \\sim Ueq, Uanis(C592) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C570) \\sim Ueq, Uanis(C579) \\sim Ueq, Uanis(C583) \\sim Ueq,
Uanis(C591) \\sim Ueq, Uanis(C529) \\sim Ueq, Uanis(C533) \\sim Ueq,
Uanis(C551) \\sim Ueq, Uanis(C547) \\sim Ueq, Uanis(C545) \\sim Ueq,
Uanis(C557) \\sim Ueq, Uanis(C558) \\sim Ueq, Uanis(N562) \\sim Ueq,
Uanis(N556) \\sim Ueq, Uanis(C573) \\sim Ueq, Uanis(N569) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C516) \\sim Ueq, Uanis(N556) \\sim Ueq, Uanis(N575)
\\sim Ueq, Uanis(N476) \\sim Ueq, Uanis(N493) \\sim Ueq, Uanis(C473) \\sim Ueq,
Uanis(C497) \\sim Ueq, Uanis(C545) \\sim Ueq, Uanis(C565) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C240) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(N556) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N556) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N525(0.5) N550(0.5) N544(0.5) N588(0.5) N531(0.5) N575(0.5)
 N556(0.5) N562(0.5) N582(0.5) C589(0.5) H589(0.5) N569(0.5) C532(0.5)
 H532(0.5) C545(0.5) H545(0.5) C557(0.5) H557(0.5) C535(0.5) H535(0.5)
 C526(0.5) H526(0.5) C533(0.5) H533(0.5) C551(0.5) H551(0.5) C554(0.5)
 H554(0.5) C558(0.5) H558(0.5) C546(0.5) H546(0.5) C552(0.5) H552(0.5)
 C534(0.5) H534(0.5) C590(0.5) H590(0.5) C570(0.5) H570(0.5) C8(0.5) C529(0.5)
 H529(0.5) C174(0.5) C548(0.5) H548(0.5) C583(0.5) H583(0.5) C561(0.5)
 C540(0.5) C142(0.5) C537(0.5) C591(0.5) H591(0.5) C592(0.5) H592(0.5)
 C524(0.5) C547(0.5) H547(0.5) C553(0.5) H553(0.5) C181(0.5) C576(0.5)
 H576(0.5) C159(0.5) C574(0.5) C559(0.5) H559(0.5) C165(0.5) C134(0.5)
 C572(0.5) H572(0.5) C571(0.5) H571(0.5) C131(0.5) C145(0.5) C136(0.5) C12(0.5)
 C549(0.5) C46(0.5) C528(0.5) H528(0.5) C586(0.5) H586(0.5) C527(0.5) H527(0.5)
 C560(0.5) H560(0.5) C538(0.5) C41(0.5) C126(0.5) C565(0.5) H565(0.5) C585(0.5)
 H585(0.5) C584(0.5) H584(0.5) C541(0.5) C19(0.5) C133(0.5) C150(0.5) C17(0.5)
 C128(0.5) C43(0.5) C144(0.5) C573(0.5) H573(0.5) C147(0.5) C543(0.5) C31(0.5)
 C25(0.5) C179(0.5) C34(0.5) C112(0.5) C587(0.5) C10(0.5) C14(0.5) C44(0.5)
 C15(0.5) C539(0.5) C579(0.5) H579(0.5) C48(0.5) C29(0.5) C168(0.5) C51(0.5)
 C146(0.5) C162(0.5) C24(0.5) C132(0.5) C148(0.5) C21(0.5) C530(0.5) C581(0.5)
 C140(0.5) C30(0.5) C580(0.5) C11(0.5) C116(0.5) C157(0.5) C151(0.5) C138(0.5)
 C523(0.5) C143(0.5) C13(0.5) C129(0.5) C33(0.5) C166(0.5) C141(0.5) C26(0.5)
 C23(0.5) C164(0.5) C50(0.5) C577(0.5) H577(0.5) C555(0.5) C169(0.5) C152(0.5)
 C536(0.5) C567(0.5) C184(0.5) C154(0.5) C167(0.5) C563(0.5) H563(0.5)
 C568(0.5) C39(0.5) C139(0.5) C130(0.5) C49(0.5) C111(0.5) C542(0.5) C36(0.5)
 C109(0.5) C114(0.5) C161(0.5) C135(0.5) C163(0.5) C149(0.5) C20(0.5) C38(0.5)
 C578(0.5) H578(0.5) C156(0.5) C153(0.5) C45(0.5) C22(0.5) C16(0.5) C113(0.5)
 C155(0.5) C52(0.5) C42(0.5) C177(0.5) C172(0.5) C110(0.5) C182(0.5) C47(0.5)
 C127(0.5) C158(0.5) C175(0.5) C183(0.5) C173(0.5) C180(0.5) C119(0.5)
 C137(0.5) C28(0.5) C32(0.5) C108(0.5) C176(0.5) C35(0.5) C37(0.5) C115(0.5)
 C9(0.5) C120(0.5) C160(0.5) C117(0.5) C564(0.5) H564(0.5) C121(0.5) C18(0.5)
 C53(0.5) C185(0.5) C566(0.5) H566(0.5) C40(0.5) C118(0.5) C27(0.5) C178(0.5)
 C170(0.5) C171(0.5) C474(0.5) H474(0.5) N457(0.5) C458(0.5) H458(0.5)
 C461(0.5) H461(0.5) C456(0.5) C459(0.5) H459(0.5) C460(0.5) H460(0.5)
 C455(0.5) C462(0.5) N513(0.5) C454(0.5) C463(0.5) C470(0.5) C514(0.5)
 H514(0.5) C517(0.5) H517(0.5) C464(0.5) C453(0.5) C467(0.5) N471(0.5)
 C469(0.5) C515(0.5) H515(0.5) C516(0.5) H516(0.5) C465(0.5) N518(0.5)
 C487(0.5) C466(0.5) C468(0.5) C472(0.5) H472(0.5) C475(0.5) H475(0.5)
 N476(0.5) C486(0.5) C519(0.5) H519(0.5) C522(0.5) H522(0.5) N488(0.5)
 C483(0.5) C481(0.5) C473(0.5) H473(0.5) C477(0.5) H477(0.5) C480(0.5)
 H480(0.5) C485(0.5) C520(0.5) H520(0.5) C521(0.5) H521(0.5) C489(0.5)
 H489(0.5) C492(0.5) H492(0.5) C484(0.5) C482(0.5) N508(0.5) C478(0.5)
 H478(0.5) C479(0.5) H479(0.5) N493(0.5) C490(0.5) H490(0.5) C491(0.5)
 H491(0.5) N498(0.5) C499(0.5) H499(0.5) C500(0.5) H500(0.5) C501(0.5)
 H501(0.5) C502(0.5) H502(0.5) N503(0.5) C509(0.5) H509(0.5) C512(0.5)
 H512(0.5) C494(0.5) H494(0.5) C497(0.5) H497(0.5) C504(0.5) H504(0.5)
 C507(0.5) H507(0.5) C510(0.5) H510(0.5) C511(0.5) H511(0.5) C495(0.5)
 H495(0.5) C496(0.5) H496(0.5) C506(0.5) H506(0.5) C505(0.5) H505(0.5) C7(0.5)
 C70(0.5) C6(0.5) C71(0.5) C68(0.5) C5(0.5) C55(0.5) C82(0.5) C72(0.5) C67(0.5)
 C73(0.5) C56(0.5) C59(0.5) C81(0.5) C80(0.5) C66(0.5) C65(0.5) C75(0.5)
 C57(0.5) C84(0.5) C4(0.5) C83(0.5) C58(0.5) C89(0.5) C79(0.5) C101(0.5)
 C64(0.5) C74(0.5) C63(0.5) C85(0.5) C3(0.5) C88(0.5) C60(0.5) C90(0.5)
 C78(0.5) C100(0.5) C76(0.5) C62(0.5) C86(0.5) C2(0.5) C87(0.5) C61(0.5)
 C92(0.5) C77(0.5) C102(0.5) C99(0.5) C94(0.5) C1(0.5) C97(0.5) C105(0.5)
 C103(0.5) C96(0.5) C95(0.5) C104(0.5) C191(0.5) C190(0.5) C195(0.5) C194(0.5)
 C125(0.5) C188(0.5) C197(0.5) C215(0.5) C193(0.5) C199(0.5) C192(0.5)
 C124(0.5) C187(0.5) C189(0.5) C214(0.5) C201(0.5) C123(0.5) C219(0.5)
 C217(0.5) C213(0.5) C216(0.5) C200(0.5) C202(0.5) C206(0.5) C221(0.5)
 C218(0.5) C220(0.5) C237(0.5) C205(0.5) C203(0.5) C226(0.5) C122(0.5)
 C235(0.5) C211(0.5) C212(0.5) C236(0.5) C204(0.5) C225(0.5) C207(0.5)
 C222(0.5) C234(0.5) C210(0.5) C238(0.5) C224(0.5) C223(0.5) C233(0.5)
 C209(0.5) C232(0.5) C241(0.5) C69(0.5) C242(0.5) C106(0.5) C198(0.5) C228(0.5)
 C227(0.5) C208(0.5) C91(0.5) C229(0.5) C98(0.5) C196(0.5) C107(0.5) C230(0.5)
 C93(0.5) C239(0.5) C240(0.5) C231(0.5) O186(0.5) O54(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C589(H589), C313(H313), C532(H532), C545(H545), C436(H436), C334(H334),
 C557(H557), C417(H417), C340(H340), C379(H379), C302(H302), C535(H535),
 C526(H526), C296(H296), C299(H299), C289(H289), C249(H249), C342(H342),
 C533(H533), C321(H321), C292(H292), C404(H404), C324(H324), C373(H373),
 C343(H343), C418(H418), C297(H297), C353(H353), C551(H551), C391(H391),
 C360(H360), C307(H307), C244(H244), C554(H554), C430(H430), C356(H356),
 C382(H382), C337(H337), C315(H315), C558(H558), C546(H546), C433(H433),
 C397(H397), C407(H407), C552(H552), C394(H394), C534(H534), C317(H317),
 C419(H419), C298(H298), C283(H283), C590(H590), C449(H449), C366(H366),
 C276(H276), C363(H363), C305(H305), C336(H336), C423(H423), C405(H405),
 C252(H252), C420(H420), C376(H376), C251(H251), C341(H341), C347(H347),
 C437(H437), C316(H316), C262(H262), C369(H369), C439(H439), C310(H310),
 C452(H452), C400(H400), C570(H570), C265(H265), C410(H410), C392(H392),
 C309(H309), C443(H443), C413(H413), C374(H374), C284(H284), C529(H529),
 C446(H446), C250(H250), C354(H354), C291(H291), C243(H243), C308(H308),
 C323(H323), C432(H432), C311(H311), C286(H286), C548(H548), C303(H303),
 C361(H361), C426(H426), C398(H398), C290(H290), C399(H399), C583(H583),
 C406(H406), C335(H335), C322(H322), C431(H431), C312(H312), C375(H375),
 C438(H438), C279(H279), C350(H350), C591(H591), C362(H362), C592(H592),
 C381(H381), C547(H547), C553(H553), C270(H270), C380(H380), C445(H445),
 C285(H285), C576(H576), C263(H263), C277(H277), C559(H559), C393(H393),
 C355(H355), C304(H304), C411(H411), C451(H451), C412(H412), C450(H450),
 C264(H264), C273(H273), C278(H278), C572(H572), C571(H571), C444(H444),
 C367(H367), C528(H528), C368(H368), C425(H425), C586(H586), C527(H527),
 C560(H560), C424(H424), C565(H565), C348(H348), C585(H585), C584(H584),
 C573(H573), C349(H349), C272(H272), C271(H271), C579(H579), C577(H577),
 C563(H563), C578(H578), C564(H564), C566(H566), C474(H474), C458(H458),
 C461(H461), C459(H459), C460(H460), C514(H514), C517(H517), C515(H515),
 C516(H516), C472(H472), C475(H475), C519(H519), C522(H522), C473(H473),
 C477(H477), C480(H480), C520(H520), C521(H521), C489(H489), C492(H492),
 C478(H478), C479(H479), C490(H490), C491(H491), C499(H499), C500(H500),
 C501(H501), C502(H502), C509(H509), C512(H512), C494(H494), C497(H497),
 C504(H504), C507(H507), C510(H510), C511(H511), C495(H495), C496(H496),
 C506(H506), C505(H505)
6.b Fitted pentagon refined as free rotating group:
 N498(C499,C500,C501,C502)
;
_shelx_res_checksum              62228
_shelx_fab_checksum              70736
_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 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.697