Coordination Chemistry of a Molecular Pentafoil Knot.
Zhang, Liang; Stephens, Alexander J.; Lemonnier, Jean-François; Pirvu, Lucian; Vitorica-Yrezabal, Iñigo J; Robinson, Christopher J.; Leigh, David A.; Journal of the American Chemical Society 141 (2019) 3952–3958; doi:10.1021/jacs.8b12548

data_4128520
_publ_section_title
;
 Coordination Chemistry of a Molecular Pentafoil Knot.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3952
_journal_page_last               3958
_journal_paper_doi               10.1021/jacs.8b12548
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '1(C260 H121 N30 Zn5), Cl, 7(B F4)'
_chemical_formula_sum            'C260 H220 B9 Cl F36 N30 Zn5'
_chemical_formula_weight         4908.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.290(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.5552(19)
_cell_length_b                   25.4416(10)
_cell_length_c                   54.939(3)
_cell_measurement_reflns_used    10230
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.2690
_cell_measurement_theta_min      1.5350
_cell_volume                     61784(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.202
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \f      0.00 179.00   1.00    0.40   0.00   0.00   0.00    --   179
;
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037359000
_diffrn_orient_matrix_UB_12      0.0180436000
_diffrn_orient_matrix_UB_13      -0.0078555000
_diffrn_orient_matrix_UB_21      -0.0078619000
_diffrn_orient_matrix_UB_22      -0.0144974000
_diffrn_orient_matrix_UB_23      -0.0105794000
_diffrn_orient_matrix_UB_31      -0.0129252000
_diffrn_orient_matrix_UB_32      0.0140824000
_diffrn_orient_matrix_UB_33      -0.0008438000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.202
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            54038
_diffrn_reflns_point_group_measured_fraction_full 0.202
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         14.243
_diffrn_reflns_theta_min         1.548
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       block
_exptl_crystal_F_000             20208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1806
_refine_ls_number_reflns         22598
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      2.524
_refine_ls_R_factor_all          0.2457
_refine_ls_R_factor_gt           0.2063
_refine_ls_shift/su_max          0.016
_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          0.5230
_refine_ls_wR_factor_ref         0.5535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15097
_reflns_number_total             22598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12548_si_004.cif
_cod_data_source_block           m_znpklz_2_collection_
_cod_original_cell_volume        61785(5)
_cod_database_code               4128520
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Zn5N40C200H200P10ClF10
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.959
_reflns_odcompleteness_completeness 94.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     14.24
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1G-C1F = C1I-C1H = C1K-C1J = C1M-C1L
 1.45 with sigma of 0.02
 C1L-C1K = C1H-C1G
 1.54 with sigma of 0.02
 C1J-C1I
 1.35 with sigma of 0.02
 C1M-C1K
 2.4 with sigma of 0.02
 C1L-C1J
 2.4 with sigma of 0.02
 C1I-C1G
 2.4 with sigma of 0.02
 C1H-C1F
 2.4 with sigma of 0.02
 C1K-C1I
 2.4 with sigma of 0.02
 C1J-C1H
 2.4 with sigma of 0.02
 C2F-C2C = C1W-C1X = C1Y-C1Z = C2B-C2A
 1.45 with sigma of 0.02
 C1X-C1Y = C2C-C2B
 1.54 with sigma of 0.02
 C2A-C1Z
 1.35 with sigma of 0.02
 C18-C17 = C22-C21
 1.54 with sigma of 0.002
 C19-C18 = C21-C20
 1.45 with sigma of 0.002
 C20-C19
 1.35 with sigma of 0.002
 C17-C19
 2.4 with sigma of 0.02
 C18-C20
 2.4 with sigma of 0.02
 C19-C21
 2.4 with sigma of 0.02
 C20-C22
 2.4 with sigma of 0.02
 C21-C23
 2.4 with sigma of 0.02
 C225-C224
 1.54 with sigma of 0.02
 C231-C230
 1.54 with sigma of 0.02
 C230-C229 = C226-C225
 1.54 with sigma of 0.02
 C228-C227
 1.35 with sigma of 0.002
 C229-C227 = C228-C226
 1.45 with sigma of 0.002
 C231-C229
 2.4 with sigma of 0.02
 C230-C227
 2.4 with sigma of 0.02
 C229-C228
 2.4 with sigma of 0.02
 C227-C226
 2.4 with sigma of 0.02
 C228-C225
 2.4 with sigma of 0.02
 C226-C224
 2.4 with sigma of 0.02
 C75-C74
 1.54 with sigma of 0.02
 C70-C69 = C74-C73
 1.54 with sigma of 0.02
 C73-C72 = C71-C70
 1.45 with sigma of 0.002
 C72-C71
 1.35 with sigma of 0.002
 C69-C71
 2.4 with sigma of 0.02
 C70-C72
 2.4 with sigma of 0.02
 C71-C73
 2.4 with sigma of 0.02
 C72-C74
 2.4 with sigma of 0.02
 C73-C75
 2.4 with sigma of 0.02
 C172-C173
 1.54 with sigma of 0.02
 C177-C178 = C174-C173
 1.54 with sigma of 0.02
 C175-C174 = C177-C176
 1.45 with sigma of 0.002
 C176-C175
 1.35 with sigma of 0.002
 C172-C174
 2.4 with sigma of 0.02
 C173-C175
 2.4 with sigma of 0.02
 C174-C176
 2.4 with sigma of 0.02
 C175-C177
 2.4 with sigma of 0.02
 C176-C178
 2.4 with sigma of 0.02
 C516-C518
 2.4 with sigma of 0.02
 C517-C519
 2.4 with sigma of 0.02
 C520-C519
 1.35 with sigma of 0.002
 C518-C520
 2.4 with sigma of 0.02
 C517-C516 = C519-C518 = C521-C520
 1.45 with sigma of 0.002
 C522-C521 = C518-C517
 1.54 with sigma of 0.02
 C519-C521
 2.4 with sigma of 0.02
 C522-C523
 1.45 with sigma of 0.002
 C520-C522
 2.4 with sigma of 0.02
 C521-C523
 2.4 with sigma of 0.02
 C574-C573 = C570-C569
 1.54 with sigma of 0.02
 C570-C572
 2.4 with sigma of 0.02
 C572-C574
 2.4 with sigma of 0.02
 C725-C724
 1.54 with sigma of 0.02
 C725-C726
 1.54 with sigma of 0.02
 C730-C729
 1.54 with sigma of 0.02
 C729-C728 = C727-C726
 1.45 with sigma of 0.02
 C728-C727
 1.35 with sigma of 0.002
 C724-C726
 2.4 with sigma of 0.02
 C725-C727
 2.4 with sigma of 0.02
 C726-C728
 2.4 with sigma of 0.02
 C727-C729
 2.4 with sigma of 0.02
 C728-C730
 2.4 with sigma of 0.02
 F44-B42 = F46-B42 = F43-B42 = F45-B42
 1.38 with sigma of 0.002
 F44-F46
 2.3 with sigma of 0.02
 F45-F44
 2.3 with sigma of 0.02
 F45-F43
 2.3 with sigma of 0.02
 F43-F46
 2.3 with sigma of 0.02
 F45-F46
 2.3 with sigma of 0.02
 F54-B52 = F56-B52 = F55-B52 = F53-B52
 1.38 with sigma of 0.002
 F54-F53
 2.3 with sigma of 0.02
 F54-F55
 2.3 with sigma of 0.02
 F56-F55
 2.3 with sigma of 0.02
 F56-F53
 2.3 with sigma of 0.02
 F56-F54
 2.3 with sigma of 0.02
 F55-F53
 2.3 with sigma of 0.02
 F55-F56
 2.3 with sigma of 0.02
 F33-B31 = F36-B31 = F34-B31 = F32-B31
 1.38 with sigma of 0.002
 F33-F36
 2.3 with sigma of 0.02
 F33-F34
 2.3 with sigma of 0.02
 F33-F32
 2.3 with sigma of 0.02
 F36-F34
 2.3 with sigma of 0.02
 F36-F32
 2.3 with sigma of 0.02
 F27-B26 = F28-B26 = F30-B26 = F29-B26
 1.38 with sigma of 0.002
 F28-F27
 2.3 with sigma of 0.02
 F28-F29
 2.3 with sigma of 0.02
 F28-F30
 2.3 with sigma of 0.02
 F30-F27
 2.3 with sigma of 0.02
 F30-F29
 2.3 with sigma of 0.02
 F29-F27
 2.3 with sigma of 0.02
 F51-B47 = F49-B47 = F48-B47 = F50-B47
 1.38 with sigma of 0.002
 F48-F50
 2.3 with sigma of 0.02
 F48-F49
 2.3 with sigma of 0.02
 F48-F51
 2.3 with sigma of 0.02
 F49-F51
 2.3 with sigma of 0.02
 F51-F50
 2.3 with sigma of 0.02
 F50-F48
 2.3 with sigma of 0.02
 F22-B21 = F24-B21 = F23-B21 = F25-B21
 1.38 with sigma of 0.002
 F22-F25
 2.3 with sigma of 0.02
 F25-F23
 2.3 with sigma of 0.02
 F23-F22
 2.3 with sigma of 0.02
 F24-F22
 2.3 with sigma of 0.02
 F24-F25
 2.3 with sigma of 0.02
 F24-F23
 2.3 with sigma of 0.02
 F69-B67 = F70-B67 = F71-B67 = F68-B67
 1.38 with sigma of 0.002
 F69-F70
 2.3 with sigma of 0.02
 F69-F68
 2.3 with sigma of 0.02
 F69-F71
 2.3 with sigma of 0.02
 F71-F68
 2.3 with sigma of 0.02
 F70-F68
 2.3 with sigma of 0.02
 F70-F71
 2.3 with sigma of 0.02
 F12-B11 = F14-B11 = F15-B11 = F13-B11
 1.38 with sigma of 0.002
 F13-F12 = F14-F12
 2.3 with sigma of 0.02
 F14-F13
 2.3 with sigma of 0.02
 F15-F14
 2.3 with sigma of 0.02
 F15-F12
 2.3 with sigma of 0.02
 F15-F13
 2.3 with sigma of 0.02
 F84-B82 = F83-B82 = F86-B82 = F85-B82
 1.38 with sigma of 0.002
 F84-F85
 2.3 with sigma of 0.02
 F83-F85
 2.3 with sigma of 0.02
 F86-F85
 2.3 with sigma of 0.02
 F86-F83
 2.3 with sigma of 0.02
 F86-F84
 2.3 with sigma of 0.02
 F84-F83
 2.3 with sigma of 0.02
 F10-B6 = F8-B6 = F7-B6 = F9-B6
 1.38 with sigma of 0.002
 F9-F10 = F8-F10
 2.3 with sigma of 0.02
 F8-F7
 2.3 with sigma of 0.02
 F7-F9
 2.3 with sigma of 0.02
 F9-F8
 2.3 with sigma of 0.02
 F10-F7
 2.3 with sigma of 0.02
 F91-B87 = F90-B87 = F89-B87 = F88-B87
 1.38 with sigma of 0.002
 F90-F89
 2.3 with sigma of 0.02
 F89-F88
 2.3 with sigma of 0.02
 F89-F91
 2.3 with sigma of 0.02
 F90-F91
 2.3 with sigma of 0.02
 F91-F88
 2.3 with sigma of 0.02
 F88-F90
 2.3 with sigma of 0.02
 F41-B37 = F38-B37 = F40-B37 = F39-B37
 1.38 with sigma of 0.002
 F38-F41 = F39-F41
 2.3 with sigma of 0.02
 F39-F40
 2.3 with sigma of 0.02
 F40-F38
 2.3 with sigma of 0.02
 F38-F39
 2.3 with sigma of 0.02
 F41-F40
 2.3 with sigma of 0.02
 F64-B62 = F66-B62 = F65-B62 = F63-B62
 1.38 with sigma of 0.002
 F66-F65 = F63-F65
 2.3 with sigma of 0.02
 F63-F64
 2.3 with sigma of 0.02
 F64-F66
 2.3 with sigma of 0.02
 F65-F64
 2.3 with sigma of 0.02
 F63-F66
 2.3 with sigma of 0.02
 F81-B77 = F80-B77 = F79-B77 = F78-B77
 1.38 with sigma of 0.002
 F78-F79
 2.3 with sigma of 0.02
 F78-F81
 2.3 with sigma of 0.02
 F81-F80
 2.3 with sigma of 0.02
 F80-F78
 2.3 with sigma of 0.02
 F79-F80
 2.3 with sigma of 0.02
 F79-F81
 2.3 with sigma of 0.02
 C30-C28
 1.45 with sigma of 0.02
 C554-C552
 1.45 with sigma of 0.02
 C23-C22 = C17-C16
 1.45 with sigma of 0.002
 C16-C18
 2.4 with sigma of 0.02
 C190-C189
 1.45 with sigma of 0.02
 C179-C178
 1.54 with sigma of 0.02
 C177-C179
 2.4 with sigma of 0.02
 C571-C570 = C573-C572
 1.45 with sigma of 0.002
 C572-C571
 1.35 with sigma of 0.002
 C569-C571
 2.4 with sigma of 0.02
 C571-C573
 2.4 with sigma of 0.02
 C51-C49
 1.45 with sigma of 0.02
 C368-C158
 1.54 with sigma of 0.02
 C568-C570
 2.4 with sigma of 0.02
 C563-C562
 1.45 with sigma of 0.02
 C731-C730
 1.54 with sigma of 0.02
 C729-C731
 2.4 with sigma of 0.02
 C677-C678
 1.54 with sigma of 0.02
 C674-C673
 1.54 with sigma of 0.02
 C674-C676
 1.45 with sigma of 0.002
 C673-C676
 2.4 with sigma of 0.02
 C676-C677
 2.4 with sigma of 0.02
 C677-C675
 1.45 with sigma of 0.002
 C676-C675
 1.35 with sigma of 0.002
 C674-C675
 2.4 with sigma of 0.02
 C675-C678
 2.4 with sigma of 0.02
 C677-C679
 2.4 with sigma of 0.02
 C686-C684
 1.45 with sigma of 0.02
 C686-C679 = C687-C684 = C685-C684 = C686-C683
 2.4 with sigma of 0.02
 C672-C674
 2.4 with sigma of 0.02
 C667-C665
 1.45 with sigma of 0.002
 C673-C672 = C679-C678
 1.45 with sigma of 0.002
 C686-C1A = C686-C684 = C667-C665 = C665-C1R
 1.45 with sigma of 0.02
 C122-C123
 1.45 with sigma of 0.002
 C124-C125
 1.45 with sigma of 0.002
 C124-C123
 1.35 with sigma of 0.002
 C121-C123
 2.4 with sigma of 0.02
 C122-C124
 2.4 with sigma of 0.02
 C123-C125
 2.4 with sigma of 0.02
 C125-C127
 2.4 with sigma of 0.02
 C134-C132
 1.45 with sigma of 0.02
 C121-C120
 1.54 with sigma of 0.02
 C120-C122
 2.4 with sigma of 0.02
 C114-C115
 1.45 with sigma of 0.002
 C126-C127
 1.54 with sigma of 0.02
 C122-C121 = C126-C125
 1.54 with sigma of 0.02
 C124-C126
 2.4 with sigma of 0.02
 C696-C695
 1.5 with sigma of 0.02
 C1Z-C1X
 2.4 with sigma of 0.002
 C2A-C1Y
 2.4 with sigma of 0.002
 C69-C68
 1.54 with sigma of 0.02
 C68-C70
 2.4 with sigma of 0.02
 C573-C575
 2.4 with sigma of 0.02
 C580-C583
 1.45 with sigma of 0.002
 C569-C568 = C575-C574
 1.45 with sigma of 0.002
 C260-C2 = C259-C258
 1.45 with sigma of 0.02
 C2BA-C0BA
 2.4 with sigma of 0.02
 C1BA-C3BA
 2.4 with sigma of 0.02
 C4BA-C3BA = C4BA-C5BA = C4BA-C800
 2.4 with sigma of 0.02
 C8AA-C9AA = C3BA-C2BA
 1.54 with sigma of 0.02
 C7AA-C9AA
 2.4 with sigma of 0.02
 C8AA-C0BA
 2.4 with sigma of 0.02
 C9AA-C1BA
 2.4 with sigma of 0.02
 C4BA-C3BA = C2BA-C1BA = C9AA-C0BA = C7AA-C8AA
 1.45 with sigma of 0.02
 C613-C800 = C633-C2AA
 1.45 with sigma of 0.02
 C633-C2AA = C800-C613
 1.45 with sigma of 0.02
 C2B-C1Z
 2.4 with sigma of 0.02
 C1BA-C0BA
 1.35 with sigma of 0.02
 C2B-C2F
 2.4 with sigma of 0.02
 C2C-C2A
 2.4 with sigma of 0.002
 C2BA-C4BA
 2.5 with sigma of 0.02
 C197-C196
 1.45 with sigma of 0.02
 C196-C195
 1.45 with sigma of 0.02
 C197-C196 = C195-C194
 1.45 with sigma of 0.02
 C58-C56
 2.4 with sigma of 0.02
 C58-C1AA
 1.4 with sigma of 0.02
 C9-C11
 1.45 with sigma of 0.02
 C34-C33
 1.45 with sigma of 0.02
 C167-C165
 1.45 with sigma of 0.02
 C186-C184
 1.45 with sigma of 0.02
 C202-C201
 1.45 with sigma of 0.02
 C530-C528
 1.45 with sigma of 0.02
 C742-C741
 1.45 with sigma of 0.02
 C511-C509
 1.45 with sigma of 0.02
 H240-H243
 2.1 with sigma of 0.02
 F81-F84
 2.4 with sigma of 0.02
 C1M-C1L \\sim C1G-C1F
 with sigma of 0.02
 C1A-C1G \\sim C1G-C1E
 with sigma of 0.02
 C1R-C1L \\sim C1L-C1N
 with sigma of 0.02
 C1W-C1X \\sim C2F-C2C \\sim C1Y-C1Z \\sim C2B-C2A
 with sigma of 0.02
 C1X-C1Y \\sim C2C-C2B
 with sigma of 0.02
 C2G-C2C \\sim C2C-C2E
 with sigma of 0.02
 C1S-C1X \\sim C1X-C0AB
 with sigma of 0.02
 N6-C34 \\sim C35-C36 \\sim C37-C38
 with sigma of 0.02
 C42-C43 \\sim C44-C45 \\sim N10-C41
 with sigma of 0.02
 C85-Zn3A \\sim Zn3A-C82
 with sigma of 0.02
 C75-C81 \\sim C81-C79
 with sigma of 0.02
 C220-C218 \\sim C218-C224
 with sigma of 0.02
 C23-C30 \\sim C30-C27
 with sigma of 0.02
 C28-C22 \\sim C22-C24
 with sigma of 0.02
 C209-Zn0A \\sim Zn0A-C213
 with sigma of 0.02
 C79-C81 \\sim C81-C75
 with sigma of 0.02
 C80-C74 \\sim C74-C76
 with sigma of 0.02
 C511-C517 \\sim C517-C515
 with sigma of 0.002
 C528-C522 \\sim C522-C524
 with sigma of 0.02
 C719-C725 \\sim C725-C723
 with sigma of 0.02
 N37-C546 \\sim C546-C544
 with sigma of 0.02
 C547-C545 \\sim C545-N42
 with sigma of 0.02
 C137-Zn4A \\sim Zn4A-C133
 with sigma of 0.02
 C136-C138 \\sim C138-N30
 with sigma of 0.02
 C641-C643 \\sim C643-C640
 with sigma of 0.02
 C745-C747 \\sim C747-C744
 with sigma of 0.02
 N8-C190 \\sim C190-C188
 with sigma of 0.02
 N11-C189 \\sim C189-C191
 with sigma of 0.02
 N43-C119 \\sim C119-C587
 with sigma of 0.02
 C585-C586 \\sim C586-N48
 with sigma of 0.02
 C167-C173 \\sim C173-C171
 with sigma of 0.02
 C12-C9 \\sim C9-C16
 with sigma of 0.02
 C11-C17 \\sim C17-C15
 with sigma of 0.02
 C179-C186 \\sim C186-C183
 with sigma of 0.02
 C184-C178 \\sim C178-C180
 with sigma of 0.02
 C187-C184 \\sim C184-C185
 with sigma of 0.02
 C29-C28 \\sim C28-C31
 with sigma of 0.02
 C564-C562 \\sim C562-C568
 with sigma of 0.02
 C567-C569 \\sim C569-C563
 with sigma of 0.02
 C561-C563 \\sim C563-C560
 with sigma of 0.02
 C735-C738 \\sim C738-C731
 with sigma of 0.02
 C662-Zn2 \\sim Zn2-C666
 with sigma of 0.02
 C546-C545 \\sim C662-C661 \\sim C690-C689
 with sigma of 0.02
 C1F-C686 \\sim C686-C1B
 with sigma of 0.02
 C687-C1A \\sim C1A-C685
 with sigma of 0.02
 C1M-C665 \\sim C665-C1Q
 with sigma of 0.02
 C664-C1R \\sim C1R-C666
 with sigma of 0.02
 C679-C686 \\sim C686-C683
 with sigma of 0.002
 C685-C684 \\sim C684-C687
 with sigma of 0.002
 C668-C665 \\sim C665-C672
 with sigma of 0.02
 C667-C673 \\sim C673-C671
 with sigma of 0.02
 C664-C667 \\sim C667-C666
 with sigma of 0.02
 C2F-C134 \\sim C134-C2D
 with sigma of 0.02
 C1T-C114 \\sim C114-C1W
 with sigma of 0.02
 C127-C134 \\sim C134-C131
 with sigma of 0.002
 C115-C121 \\sim C121-C0AA
 with sigma of 0.02
 C113-C115 \\sim C115-C112
 with sigma of 0.002
 C116-C114 \\sim C114-C120
 with sigma of 0.002
 C112-C115 \\sim C115-C113
 with sigma of 0.002
 C132-C126 \\sim C126-C128
 with sigma of 0.02
 C614-Zn5 \\sim Zn5-C610
 with sigma of 0.02
 C724-C718 \\sim C718-C720
 with sigma of 0.02
 N30-C138 \\sim C138-C136
 with sigma of 0.02
 C139-C137 \\sim C137-N27
 with sigma of 0.02
 C698-C695 \\sim C696-C694
 with sigma of 0.02
 C680-C678 \\sim C678-C684
 with sigma of 0.002
 C63-C69 \\sim C69-C67
 with sigma of 0.02
 C579-C582 \\sim C582-C575
 with sigma of 0.02
 C580-C574 \\sim C574-C576
 with sigma of 0.002
 C582-C580 \\sim C580-C584
 with sigma of 0.02
 C697-C695 \\sim C695-C699
 with sigma of 0.02
 C698-C696 \\sim C694-C695
 with sigma of 0.02
 C135-C132 \\sim C132-C133
 with sigma of 0.002
 C231-C238 \\sim C238-C235
 with sigma of 0.02
 C800-C3BA \\sim C3BA-C5BA
 with sigma of 0.02
 C614-C800 \\sim C800-C612
 with sigma of 0.02
 C8BA-C613 \\sim C613-C4BA
 with sigma of 0.02
 C8AA-C9AA \\sim C3BA-C2BA
 with sigma of 0.02
 C2AA-C8AA \\sim C8AA-C6AA
 with sigma of 0.02
 C57-C2AA \\sim C2AA-C634
 with sigma of 0.02
 C3AA-C633 \\sim C633-C7AA
 with sigma of 0.02
 C7AA-C8AA \\sim C4BA-C3BA \\sim C2BA-C1BA \\sim C9AA-C0BA
 with sigma of 0.02
 C516-C509 \\sim C509-C512
 with sigma of 0.02
 C508-C511 \\sim C511-C510
 with sigma of 0.02
3. Restrained planarity
 C1L, C1M, C1R, C1Q, C1P, C1O, C1N
 with sigma of 0.1
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
 C20, C21, C19, C18
 with sigma of 0.1
 C24, C23, C28, C27, C26, C25, C22
 with sigma of 0.1
 C227, C226, C228, C229
 with sigma of 0.1
 C81, C78, C77, C76, C75, C80, C79
 with sigma of 0.1
 C82, C81, C83, C84, C85, N14, C80
 with sigma of 0.1
 C73, C72, C70, C71
 with sigma of 0.1
 C78, C77, C76, C75, C80, C79, C74
 with sigma of 0.1
 C174, C176, C175, C177
 with sigma of 0.1
 C167, C172, C171, C170, C169, C168, C173
 with sigma of 0.1
 C513, C514, C515, C516, C511, C512, C517
 with sigma of 0.1
 C521, C520, C518, C519
 with sigma of 0.1
 C719, C720, C721, C722, C723, C724, C725
 with sigma of 0.1
 C30, C24, C23, C28, C27, C26, C25
 with sigma of 0.1
 C11, C13, C14, C15, C16, C17
 with sigma of 0.1
 C9, C10, N5, C6, C7, C8, C11
 with sigma of 0.1
 C9, C11, C12, C13, C14, C15, C16
 with sigma of 0.1
 C190, C185, C186, C187, C188, C189, N8
 with sigma of 0.1
 C186, C178, C180, C179, C184, C183, C182, C181
 with sigma of 0.1
 C571, C573, C572, C570
 with sigma of 0.1
 C564, C565, C566, C567, C568, C563, C569
 with sigma of 0.1
 C562, C564, C565, C566, C567, C568, C563
 with sigma of 0.1
 C675, C677, C674, C676
 with sigma of 0.1
 C672, C667, C668, C669, C670, C671, C673
 with sigma of 0.1
 C665, C672, C667, C668, C669, C670, C671
 with sigma of 0.1
 C114, C1S, C1T, C1U, C1V, C0AB, C1W
 with sigma of 0.1
 C134, C2E, C2F, C2G, C2H, C2I, C2D
 with sigma of 0.1
 C123, C125, C122, C124
 with sigma of 0.1
 C121, C115, C120, C0AA, C118, C117, C116
 with sigma of 0.1
 C134, C132, C131, C130, C129, C128, C127, C673
 with sigma of 0.002
 C114, C115, C120, C0AA, C118, C117, C116
 with sigma of 0.1
 N26, C110, C111, C112, C114, C113, C115
 with sigma of 0.1
 C123, C125, C126, C124
 with sigma of 0.1
 C132, C131, C130, C129, C128, C127, C126
 with sigma of 0.1
 C136, C137, N30, C134, C135, C132
 with sigma of 0.1
 N27, C138, C139, C140, C142, C141, C137
 with sigma of 0.1
 C136, C137, N30, C133, C134, C135, C132
 with sigma of 0.1
 C610, N58, C614, C613, C612, C611
 with sigma of 0.1
 C665, C1M, C1R, C1Q, C1P, C1O, C1N
 with sigma of 0.002
 C686, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.002
 C633, C57, N637, C636, C635, C634
 with sigma of 0.1
 C1Y, C1Z, C2A, C2B
 with sigma of 0.1
 C662, N41, C666, C665, C664, C663, C667
 with sigma of 0.1
 C686, C683, C682, C681, C680, C679, C684
 with sigma of 0.002
 C683, C682, C681, C680, C679, C684, C678
 with sigma of 0.1
 C68, C67, C66, C65, C64, C63, C69
 with sigma of 0.1
 C580, C575, C576, C577, C578, C579, C574
 with sigma of 0.1
 C583, C580, C575, C576, C577, C578, C579
 with sigma of 0.1
 C238, C236, C235, C234, C233, C232, C231
 with sigma of 0.1
 N23, C241, C240, C239, C238, C237, C236
 with sigma of 0.1
 C3BA, C800, C4BA, C5BA, C6BA, C7BA, C8BA
 with sigma of 0.1
 C613, C800, C4BA, C5BA, C6BA, C7BA, C8BA
 with sigma of 0.1
 C2AA, C3AA, C4AA, C5AA, C6AA, C7AA, C8AA
 with sigma of 0.1
 C9AA, C0BA, C1BA, C2BA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim
C1I \\sim C1J \\sim C1K \\sim C1L \\sim C1M \\sim C1R \\sim C1Q \\sim C1P \\sim
C1O \\sim C1N: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C562 \\sim C564 \\sim C565 \\sim C566 \\sim C567 \\sim C568 \\sim C563: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C719 \\sim C720 \\sim C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim
C727 \\sim C729 \\sim C718 \\sim C736 \\sim C731 \\sim C732 \\sim C733 \\sim
C734 \\sim C735 \\sim C728 \\sim C726 \\sim C730: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C30 \\sim C24 \\sim C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C20 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C21 \\sim C19 \\sim
C18 \\sim C22 \\sim C17: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C521 \\sim C513 \\sim C514 \\sim C515 \\sim C516 \\sim C511 \\sim C512 \\sim
C520 \\sim C518 \\sim C527 \\sim C528 \\sim C523 \\sim C524 \\sim C525 \\sim
C526 \\sim C517 \\sim C519 \\sim C522: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C167 \\sim C172 \\sim C171 \\sim C170 \\sim C169 \\sim C168 \\sim C174 \\sim
C176 \\sim C175 \\sim C173 \\sim C178 \\sim C180 \\sim C179 \\sim C184 \\sim
C183 \\sim C182 \\sim C181 \\sim C177: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C610 \\sim N58 \\sim C614 \\sim C613 \\sim C612 \\sim C611: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C683 \\sim C682 \\sim C681 \\sim C680 \\sim C679 \\sim C684 \\sim C675 \\sim
C672 \\sim C667 \\sim C668 \\sim C669 \\sim C670 \\sim C671 \\sim C677 \\sim
C674 \\sim C673 \\sim C676 \\sim C678 \\sim C1A \\sim C1B \\sim C1C \\sim C1D
\\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L
\\sim C1M \\sim C1R \\sim C1Q \\sim C1P \\sim C1O \\sim C1N: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C121 \\sim C123 \\sim C115 \\sim C120 \\sim C0AA \\sim C118 \\sim C117 \\sim
C116 \\sim C132 \\sim C131 \\sim C130 \\sim C129 \\sim C128 \\sim C127 \\sim
C125 \\sim C122 \\sim C126 \\sim C124 \\sim C1A \\sim C1B \\sim C1C \\sim C1D
\\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K \\sim C1L
\\sim C1M \\sim C1R \\sim C1Q \\sim C1P \\sim C1O \\sim C1N \\sim C1S \\sim C1T
\\sim C1U \\sim C1V \\sim C0AB \\sim C1W \\sim C1X \\sim C1Y \\sim C1Z \\sim
C2A \\sim C2B \\sim C2C \\sim C2E \\sim C2F \\sim C2G \\sim C2H \\sim C2I \\sim
C2D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C73 \\sim C68 \\sim C67 \\sim C66 \\sim C65 \\sim C64 \\sim C63 \\sim C78 \\sim
C77 \\sim C76 \\sim C75 \\sim C80 \\sim C79 \\sim C72 \\sim C69 \\sim C70 \\sim
C71 \\sim C74: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004
N44 \\sim C558 \\sim C559 \\sim C560 \\sim C562 \\sim C561: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C571 \\sim C573 \\sim C572 \\sim C580 \\sim C575 \\sim C576 \\sim C577 \\sim
C578 \\sim C579 \\sim C574 \\sim C570 \\sim C564 \\sim C565 \\sim C566 \\sim
C567 \\sim C568 \\sim C563 \\sim C569: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C2AA \\sim C3AA \\sim C4AA \\sim C5AA \\sim C6AA \\sim C7AA \\sim C8AA \\sim
C9AA \\sim C0BA \\sim C1BA \\sim C2BA \\sim C3BA \\sim C800 \\sim C4BA \\sim
C5BA \\sim C6BA \\sim C7BA \\sim C8BA: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C510 \\sim N31 \\sim C506 \\sim C507 \\sim C508 \\sim C509: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uiso(F85) = Uiso(B82) = Uiso(F84) = Uiso(F83) = Uiso(F86)
Uiso(B77) = Uiso(F81) = Uiso(F78) = Uiso(F79) = Uiso(F80)
Uiso(B87) = Uiso(F88) = Uiso(F91) = Uiso(F90) = Uiso(F89)
Uiso(B67) = Uiso(F69) = Uiso(F70) = Uiso(F71) = Uiso(F68)
Uiso(F63) = Uiso(B62) = Uiso(F66) = Uiso(F65) = Uiso(F64)
Uiso(F13) = Uiso(F14) = Uiso(B11) = Uiso(F15) = Uiso(F12)
Uiso(B6) = Uiso(F8) = Uiso(F7) = Uiso(F10) = Uiso(F9)
Uiso(B37) = Uiso(F38) = Uiso(F39) = Uiso(F41) = Uiso(F40)
Uiso(B52) = Uiso(F55) = Uiso(F53) = Uiso(F56) = Uiso(F54)
Uiso(B21) = Uiso(F23) = Uiso(F22) = Uiso(F24) = Uiso(F25)
Uiso(C229) = Uiso(C227)
5. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C153, C154, C152, C151, C150, C145, C146, C147, C148,
  C149, C202, C205, C206, C204, C203, C93, C94, C95, C96, C97, C200, C201, C198,
  C197, C199, C250, C251, C252, C253, C249, C33, C32, C31, C30, C29, C1AA, C56,
 C55, C54, C53, C248, C195, C241, C240, C239, C238, C237, C52, C156, C34, C35,
 C36, C37, C38, C40, C760, C196, C245, C242, C243, C244, C246, C759, C209, C210,
  C211, C212, C213, C208, C82, C81, C83, C84, C85, C571, C505, C504, C503, C502,
  C501, C109, C108, C107, C106, C105, C598, C599, C600, C602, C601, C745, C746,
 C744, C743, C742, C650, C651, C652, C654, C653, C534, C535, C536, C538, C537,
 C593, C594, C595, C596, C597, C138, C139, C140, C142, C141, C110, C111, C112,
 C114, C113, C701, C700, C699, C698, C697, C645, C646, C647, C648, C649, C756,
 C757, C758, C754, C755, C707, C590, C589, C586, C587, C588, C741, C740, C739,
 C738, C737, C136, C137, C133, C134, C135, C119, C585, C584, C583, C582, C521,
 C255, C254, C257, C258, C256, C603, C104, C121, C73, C558, C559, C560, C562,
 C561, C643, C604, C557, C556, C555, C554, C553, C143, C708, C259, C123, C719,
 C720, C721, C722, C723, C724, C510, C506, C507, C508, C509, C591, C144, C644,
 C641, C642, C640, C639, C638, C605, C606, C607, C608, C609, C610, C614, C613,
 C612, C611, C551, C540, C685, C689, C688, C687, C686, C656, C655, C167, C172,
 C171, C170, C169, C168, C92, C47, C46, C50, C49, C48, C236, C235, C234, C233,
 C232, C231, C592, C725, C68, C67, C66, C65, C64, C63, C573, C572, C115, C120,
 C0AA, C118, C117, C116, C247, C633, C57, C636, C635, C634, C24, C23, C28, C27,
 C26, C25, C225, C227, C226, C368, C513, C514, C515, C516, C511, C512, C747,
 C90, C89, C86, C87, C88, C260, C532, C531, C530, C529, C533, C91, C520, C9,
 C10, C6, C7, C8, C695, C702, C706, C705, C704, C703, C727, C1, C2, C3, C4, C5,
 C748, C539, C103, C683, C682, C681, C680, C679, C684, C675, C102, C101, C100,
 C99, C98, C132, C131, C130, C129, C128, C127, C125, C165, C164, C163, C162,
 C166, C207, C228, C661, C660, C659, C658, C657, C229, C729, C545, C541, C542,
 C543, C544, C20, C753, C752, C751, C750, C749, C190, C191, C192, C194, C193,
 C580, C575, C576, C577, C578, C579, C39, C546, C547, C548, C550, C549, C58,
 C59, C60, C62, C61, C662, C666, C665, C664, C663, C710, C709, C713, C712, C711,
  C552, C230, C160, C159, C158, C157, C161, C185, C186, C187, C188, C189, C716,
 C715, C714, C717, C718, C691, C690, C693, C694, C692, C217, C218, C216, C215,
 C214, C518, C51, C574, C736, C731, C732, C733, C734, C735, C222, C221, C220,
 C219, C224, C223, C570, C78, C77, C76, C75, C80, C79, C728, C527, C528, C523,
 C524, C525, C526, C11, C12, C13, C14, C15, C16, C21, C174, C176, C175, C173,
 C726, C517, C72, C730, C122, C519, C522, C564, C565, C566, C567, C568, C563,
 C569, C19, C672, C667, C668, C669, C670, C671, C178, C180, C179, C184, C183,
 C182, C181, C126, C124, C18, C22, C69, C70, C677, C71, C674, C17, C673, C676,
 C678, C74, C177, C1A, C1B, C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L,
 C1M, C1R, C1Q, C1P, C1O, C1N, C1S, C1T, C1U, C1V, C0AB, C1W, C1X, C1Y, C1Z,
 C2A, C2B, C2C, C2E, C2F, C2G, C2H, C2I, C2D, C2AA, C3AA, C4AA, C5AA, C6AA,
 C7AA, C8AA, C9AA, C0BA, C1BA, C2BA, C3BA, C800, C4BA, C5BA, C6BA, C7BA, C8BA,
 C696, N10, N3, N2, N17, N24, N16, N29, N4, N15, N23, N6, N21, N19, N14, N36,
 N25, N52, N49, N33, N35, N53, N27, N26, N47, N32, N56, N43, N54, N30, N48, N28,
  N44, N45, N31, N60, N59, N58, N39, N7, N637, N13, N34, N5, N46, N1, N22, N9,
 N40, N37, N55, N11, N42, N18, N41, N51, N12, N8, N50, N38, N20, F55, F33, F38,
 F53, F56, F63, F54, F64, F84, F28, F29, F27, F23, F34, F30, F22, F39, F24, F81,
  F8, F78, F83, F32, F45, F44, F46, F43, F50, F69, F70, F14, F15, F51, F49, F88,
  F86, F91, F13, F71, F25, F10, F9, F90, F66, F85, F36, F12, F48, F79, F68, F7,
 F41, F40, F89, F65, F80, B52, B82, B21, B62, B31, B87, B42, B11, B67, B26, B37,
  B47, B6, B77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C1A)=Sof(C1B)=Sof(C1C)=Sof(C1D)=Sof(C1E)=Sof(C1F)=Sof(C1G)=Sof(C1H)=
 Sof(C1I)=Sof(C1J)=Sof(C1K)=Sof(C1L)=Sof(C1M)=Sof(C1R)=Sof(C1Q)=Sof(C1P)=
 Sof(C1O)=Sof(C1N)=1-FVAR(1)
 Sof(C683)=Sof(C682)=Sof(C681)=Sof(C680)=Sof(C679)=Sof(C684)=Sof(C675)=
 Sof(C672)=Sof(C667)=Sof(C668)=Sof(C669)=Sof(C670)=Sof(C671)=Sof(C677)=
 Sof(C674)=Sof(C673)=Sof(C676)=Sof(C678)=FVAR(1)
 Sof(C1S)=Sof(C1T)=Sof(C1U)=Sof(C1V)=Sof(C0AB)=Sof(C1W)=Sof(C1X)=Sof(C1Y)=
 Sof(C1Z)=Sof(C2A)=Sof(C2B)=Sof(C2C)=Sof(C2E)=Sof(C2F)=Sof(C2G)=Sof(C2H)=
 Sof(C2I)=Sof(C2D)=1-FVAR(2)
 Sof(C121)=Sof(C123)=Sof(C115)=Sof(C120)=Sof(C0AA)=Sof(C118)=Sof(C117)=
 Sof(C116)=Sof(C132)=Sof(C131)=Sof(C130)=Sof(C129)=Sof(C128)=Sof(C127)=
 Sof(C125)=Sof(C122)=Sof(C126)=Sof(C124)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C43(H43), C44(H44), C153(H153), C152(H152), C151(H151), C145(H145),
 C147(H147), C148(H148), C205(H205), C204(H204), C203(H203), C93(H93), C95(H95),
  C96(H96), C200(H200), C198(H198), C199(H199), C251(H251), C252(H252),
 C249(H249), C32(H32), C31(H31), C29(H29), C55(H55), C53(H53), C240(H240),
 C239(H239), C237(H237), C35(H35), C36(H36), C38(H38), C245(H245), C243(H243),
 C244(H244), C209(H209), C211(H211), C212(H212), C82(H82), C83(H83), C84(H84),
 C504(H504), C503(H503), C501(H501), C108(H108), C107(H107), C105(H105),
 C599(H599), C600(H600), C601(H601), C745(H745), C744(H744), C743(H743),
 C651(H651), C652(H652), C535(H535), C536(H536), C537(H537), C593(H593),
 C595(H595), C596(H596), C139(H139), C140(H140), C141(H141), C111(H111),
 C112(H112), C113(H113), C700(H700), C699(H699), C697(H697), C645(H645),
 C647(H647), C648(H648), C756(H756), C755(H755), C589(H589), C587(H587),
 C588(H588), C740(H740), C739(H739), C737(H737), C136(H136), C133(H133),
 C135(H135), C585(H585), C584(H584), C582(H582), C255(H255), C257(H257),
 C256(H256), C559(H559), C560(H560), C561(H561), C556(H556), C555(H555),
 C553(H553), C720(H720), C721(H721), C722(H722), C723(H723), C510(H510),
 C507(H507), C508(H508), C641(H641), C640(H640), C639(H639), C605(H605),
 C607(H607), C608(H608), C614(H614), C612(H612), C611(H611), C685(H685),
 C688(H688), C687(H687), C171(H171), C170(H170), C169(H169), C168(H168),
 C47(H47), C50(H50), C48(H48), C235(H235), C234(H234), C233(H233), C232(H232),
 C67(H67), C66(H66), C65(H65), C64(H64), C57(H57), C635(H635), C634(H634),
 C24(H24), C27(H27), C26(H26), C25(H25), C513(H513), C514(H514), C515(H515),
 C512(H512), C89(H89), C87(H87), C88(H88), C532(H532), C531(H531), C529(H529),
 C10(H10), C7(H7), C8(H8), C706(H706), C704(H704), C703(H703), C1(H1), C3(H3),
 C4(H4), C102(H102), C100(H100), C99(H99), C164(H164), C163(H163), C166(H166),
 C660(H660), C659(H659), C657(H657), C541(H541), C543(H543), C544(H544),
 C752(H752), C751(H751), C191(H191), C192(H192), C193(H193), C576(H576),
 C577(H577), C578(H578), C579(H579), C547(H547), C548(H548), C549(H549),
 C59(H59), C60(H60), C61(H61), C666(H666), C664(H664), C663(H663), C709(H709),
 C712(H712), C711(H711), C160(H160), C159(H159), C157(H157), C185(H185),
 C187(H187), C188(H188), C716(H716), C715(H715), C717(H717), C691(H691),
 C693(H693), C692(H692), C217(H217), C216(H216), C215(H215), C732(H732),
 C733(H733), C734(H734), C735(H735), C222(H222), C221(H221), C220(H220),
 C223(H223), C78(H78), C77(H77), C76(H76), C79(H79), C527(H527), C524(H524),
 C525(H525), C526(H526), C12(H12), C13(H13), C14(H14), C15(H15), C564(H564),
 C565(H565), C566(H566), C567(H567), C180(H180), C183(H183), C182(H182),
 C181(H181), C3AA(H3AA), C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C5BA(H5BA),
 C6BA(H6BA), C7BA(H7BA), C8BA(H8BA)
7.b Fitted hexagon refined as free rotating group:
 N10(C41,C42,C43,C44,C45), N3(C153,C154,C152,C151,C150), N2(C145,C146,C147,
 C148,C149), C202(N17,C205,C206,C204,C203), N24(C93,C94,C95,C96,C97), C200(C201,
 N16,C198,C197,C199), C250(C251,C252,C253,N29,C249), N4(C33,C32,C31,C30,C29),
 N15(C1AA,C56,C55,C54,C53), N23(C241,C240,C239,C238,C237), N6(C34,C35,C36,C37,
 C38), C245(N21,C242,C243,C244,C246), C209(C210,C211,C212,C213,N19), C82(C81,
 C83,C84,C85,N14), N36(C505,C504,C503,C502,C501), N25(C109,C108,C107,C106,C105),
  N52(C598,C599,C600,C602,C601), N49(C745,C746,C744,C743,C742), N33(C650,C651,
 C652,C654,C653), N35(C534,C535,C536,C538,C537), N53(C593,C594,C595,C596,C597),
 N27(C138,C139,C140,C142,C141), N26(C110,C111,C112,C114,C113), N47(C701,C700,
 C699,C698,C697), N32(C645,C646,C647,C648,C649), C756(C757,C758,N56,C754,C755),
 C590(C589,N43,C586,C587,C588), N54(C741,C740,C739,C738,C737), C136(C137,N30,
 C133,C134,C135), N48(C119,C585,C584,C583,C582), C255(C254,N28,C257,C258,C256),
 N44(C558,C559,C560,C562,C561), N45(C557,C556,C555,C554,C553), C719(C720,C721,
 C722,C723,C724), C510(N31,C506,C507,C508,C509), N60(C641,C642,C640,C639,C638),
 N59(C605,C606,C607,C608,C609), C610(N58,C614,C613,C612,C611), C685(N39,C689,
 C688,C687,C686), C167(C172,C171,C170,C169,C168), C47(C46,N7,C50,C49,C48),
 C236(C235,C234,C233,C232,C231), C68(C67,C66,C65,C64,C63), C115(C120,C0AA,C118,
 C117,C116), C633(C57,N637,C636,C635,C634), C24(C23,C28,C27,C26,C25), C513(C514,
 C515,C516,C511,C512), C90(C89,N13,C86,C87,C88), C532(C531,C530,C529,N34,C533),
 C9(C10,N5,C6,C7,C8), C702(N46,C706,C705,C704,C703), C1(C2,C3,C4,C5,N1),
 C683(C682,C681,C680,C679,C684), C102(C101,C100,C99,C98,N22), C132(C131,C130,
 C129,C128,C127), C165(C164,C163,C162,N9,C166), N40(C661,C660,C659,C658,C657),
 C545(N37,C541,C542,C543,C544), C753(C752,C751,C750,C749,N55), N11(C190,C191,
 C192,C194,C193), C580(C575,C576,C577,C578,C579), C546(C547,C548,C550,C549,N42),
  C58(C59,C60,C62,C61,N18), C662(N41,C666,C665,C664,C663), C710(C709,N51,C713,
 C712,C711), C160(C159,C158,C157,N12,C161), C185(C186,C187,C188,C189,N8),
 C716(C715,C714,N50,C717,C718), C691(C690,N38,C693,C694,C692), C217(C218,C216,
 C215,C214,N20), C736(C731,C732,C733,C734,C735), C222(C221,C220,C219,C224,C223),
  C78(C77,C76,C75,C80,C79), C527(C528,C523,C524,C525,C526), C11(C12,C13,C14,C15,
 C16), C564(C565,C566,C567,C568,C563), C672(C667,C668,C669,C670,C671),
 C180(C179,C184,C183,C182,C181), C1A(C1B,C1C,C1D,C1E,C1F), C1M(C1R,C1Q,C1P,C1O,
 C1N), C1S(C1T,C1U,C1V,C0AB,C1W), C2E(C2F,C2G,C2H,C2I,C2D), C2AA(C3AA,C4AA,C5AA,
 C6AA,C7AA), C800(C4BA,C5BA,C6BA,C7BA,C8BA)
;
_shelx_res_checksum              34324
_shelx_hkl_checksum              93050
_shelx_fab_checksum              6259
_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 2.994
_oxdiff_exptl_absorpt_empirical_full_min 0.593