cis-Dipyridyl Porphyrin-Based Multicomponent Organoplatinum(II) Bismetallacycles for Photocatalytic Oxidation
Cheng, Ying; Zhang, Zeyuan; Duan, Xianglong; Zhang, Mingming; Dalton Transactions  (2022) –; doi:10.1039/D2DT02197H

data_7711468
_publ_section_title
;
 cis-Dipyridyl Porphyrin-Based Multicomponent Organoplatinum(II)
 Bismetallacycles for Photocatalytic Oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02197H
_journal_year                    2022
_chemical_formula_moiety
'C146 H176 N14 O8 P8 Pt4, 15[C2H3N], 6[C6H14O],'
_chemical_formula_sum            'C212 H305 N29 O14 P8 Pt4'
_chemical_formula_weight         4511.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-09 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.388(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   60.979(7)
_cell_length_b                   64.130(7)
_cell_length_c                   23.452(3)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45.89
_cell_measurement_theta_min      2.32
_cell_volume                     91306(19)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            481682
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        51.441
_diffrn_reflns_theta_max         51.441
_diffrn_reflns_theta_min         1.199
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             26336
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.010
_refine_diff_density_min         -2.809
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3289
_refine_ls_number_reflns         75534
_refine_ls_number_restraints     11132
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.2721
_refine_ls_R_factor_gt           0.1571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3510
_refine_ls_wR_factor_ref         0.4072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23008
_reflns_number_total             75534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02197h2.cif
_cod_data_source_block           lidz0470_zcs_xa_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        91305(18)
_cod_database_code               7711468
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B} of C5, {H3A,H3B} of C3, {H3A,H3B} of C3, {H1A,
  H1B} of C1, {H1A,H1B} of C1, {H1A,H1B} of C1, {H3A,H3B} of C3, {H5A,H5B} of
  C5, {H5A,H5B} of C5, {H1A,H1B} of C1, {H1A,H1B} of C1, {H3A,H3B} of C3, {H3A,
  H3B} of C3, {H5A,H5B} of C5, {H5A,H5B} of C5, {H3A,H3B} of C3, {H1A,H1B} of
  C1, {H3A,H3B} of C3, {H3A,H3B} of C3, {H5A,H5B} of C5, {H1A,H1B} of C1, {H5A,
  H5B} of C5, {H1A,H1B} of C1, {H1A,H1B} of C1, {H3A,H3B} of C3, {H1A,H1B} of
  C1, {H1A,H1B} of C1, {H5A,H5B} of C5, {H5A,H5B} of C5, {H3A,H3B} of C3, {H3A,
  H3B} of C3, {H1A,H1B} of C1, {H3A,H3B} of C3, {H5A,H5B} of C5, {H1A,H1B} of
  C1, {H3A,H3B} of C3, {H1A,H1B} of C1, {H3A,H3B} of C3, {H5A,H5B} of C5, {H5A,
  H5B} of C5, {H3A,H3B} of C3, {H5A,H5B} of C5, {H5A,H5B} of C5, {H1A,H1B} of
  C1, {H3A,H3B} of C3, {H1A,H1B} of C1, {H3A,H3B} of C3, {H5A,H5B} of C5, {H1A,
  H1B} of C1, {H5A,H5B} of C5, {H5A,H5B} of C5, {H3A,H3B} of C3, {H1A,H1B} of
  C1, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H5A,H5B} of C5
2. Restrained distances
 Pt7A-P1_28
 2.25 with sigma of 0.01
 Pt08-P1_20
 2.25 with sigma of 0.01
 C1_8-C2_8 = C3_8-C4_8 = C5_8-C6_8
 C1_13-C2_13 = C3_13-C4_13 = C5_13-C6_13
 C1_14-C2_14 = C3_14-C4_14 = C5_14-C6_14
 C1_15-C2_15 = C3_15-C4_15 = C5_15-C6_15
 C1_16-C2_16 = C3_16-C4_16 = C5_16-C6_16
 C1_17-C2_17 = C3_17-C4_17 = C5_17-C6_17
 C1_18-C2_18 = C3_18-C4_18 = C5_18-C6_18
 C1_19-C2_19 = C3_19-C4_19 = C5_19-C6_19
 C1_20-C2_20 = C3_20-C4_20 = C5_20-C6_20
 C1_21-C2_21 = C3_21-C4_21 = C5_21-C6_21
 C1_22-C2_22 = C3_22-C4_22 = C5_22-C6_22
 C1_23-C2_23 = C3_23-C4_23 = C5_23-C6_23
 C1_24-C2_24 = C3_24-C4_24 = C5_24-C6_24
 C1_25-C2_25 = C3_25-C4_25 = C5_25-C6_25
 C1_26-C2_26 = C3_26-C4_26 = C5_26-C6_26
 C1_27-C2_27 = C3_27-C4_27 = C5_27-C6_27
 C1_28-C2_28 = C3_28-C4_28 = C5_28-C6_28
 C1_29-C2_29 = C3_29-C4_29 = C5_29-C6_29
 1.54 with sigma of 0.001
 P1_8-C1_8 = P1_8-C3_8 = P1_8-C5_8
 P1_13-C1_13 = P1_13-C3_13 = P1_13-C5_13
 P1_14-C1_14 = P1_14-C3_14 = P1_14-C5_14
 P1_15-C1_15 = P1_15-C3_15 = P1_15-C5_15
 P1_16-C1_16 = P1_16-C3_16 = P1_16-C5_16
 P1_17-C1_17 = P1_17-C3_17 = P1_17-C5_17
 P1_18-C1_18 = P1_18-C3_18 = P1_18-C5_18
 P1_19-C1_19 = P1_19-C3_19 = P1_19-C5_19
 P1_20-C1_20 = P1_20-C3_20 = P1_20-C5_20
 P1_21-C1_21 = P1_21-C3_21 = P1_21-C5_21
 P1_22-C1_22 = P1_22-C3_22 = P1_22-C5_22
 P1_23-C1_23 = P1_23-C3_23 = P1_23-C5_23
 P1_24-C1_24 = P1_24-C3_24 = P1_24-C5_24
 P1_25-C1_25 = P1_25-C3_25 = P1_25-C5_25
 P1_26-C1_26 = P1_26-C3_26 = P1_26-C5_26
 P1_27-C1_27 = P1_27-C3_27 = P1_27-C5_27
 P1_28-C1_28 = P1_28-C3_28 = P1_28-C5_28
 P1_29-C1_29 = P1_29-C3_29 = P1_29-C5_29
 1.88 with sigma of 0.01
 C1_6-C2_6 = C6_6-C7_6 = C11_6-C13_6 = C10_6-C14_6
 C1_9-C2_9 = C6_9-C7_9 = C11_9-C13_9 = C10_9-C14_9
 1.5 with sigma of 0.01
 C1_9-C2_9 = C6_9-C7_9
 1.5 with sigma of 0.01
 C2_6-O1_6 = C2_6-O2_6 = C6_6-O3_6 = C6_6-O4_6 = C10_6-O5_6 = C10_6-O6_6 =
 C11_6-O7_6 = C11_6-O8_6
 C2_9-O1_9 = C2_9-O2_9 = C6_9-O3_9 = C6_9-O4_9 = C10_9-O5_9 = C10_9-O6_9 =
 C11_9-O7_9 = C11_9-O8_9
 2.38 with sigma of 0.01
 C4_6-C8_6
 C4_9-C8_9
 1.5 with sigma of 0.01
 C1_8-C3_8 \\sim C1_8-C5_8 \\sim C3_8-C5_8
 C1_13-C3_13 \\sim C1_13-C5_13 \\sim C3_13-C5_13
 C1_14-C3_14 \\sim C1_14-C5_14 \\sim C3_14-C5_14
 C1_15-C3_15 \\sim C1_15-C5_15 \\sim C3_15-C5_15
 C1_16-C3_16 \\sim C1_16-C5_16 \\sim C3_16-C5_16
 C1_17-C3_17 \\sim C1_17-C5_17 \\sim C3_17-C5_17
 C1_18-C3_18 \\sim C1_18-C5_18 \\sim C3_18-C5_18
 C1_19-C3_19 \\sim C1_19-C5_19 \\sim C3_19-C5_19
 C1_20-C3_20 \\sim C1_20-C5_20 \\sim C3_20-C5_20
 C1_21-C3_21 \\sim C1_21-C5_21 \\sim C3_21-C5_21
 C1_22-C3_22 \\sim C1_22-C5_22 \\sim C3_22-C5_22
 C1_23-C3_23 \\sim C1_23-C5_23 \\sim C3_23-C5_23
 C1_24-C3_24 \\sim C1_24-C5_24 \\sim C3_24-C5_24
 C1_25-C3_25 \\sim C1_25-C5_25 \\sim C3_25-C5_25
 C1_26-C3_26 \\sim C1_26-C5_26 \\sim C3_26-C5_26
 C1_27-C3_27 \\sim C1_27-C5_27 \\sim C3_27-C5_27
 C1_28-C3_28 \\sim C1_28-C5_28 \\sim C3_28-C5_28
 C1_29-C3_29 \\sim C1_29-C5_29 \\sim C3_29-C5_29
 with sigma of 0.01
 C8_6-C3_6 \\sim C8_6-C5_6
 C8_9-C3_9 \\sim C8_9-C5_9
 with sigma of 0.01
 C4_6-C9_6 \\sim C4_6-C12_6
 C4_9-C9_9 \\sim C4_9-C12_9
 with sigma of 0.01
 C1_6-O1_6 \\sim C1_6-O2_6 \\sim C7_6-O3_6 \\sim C7_6-O4_6 \\sim C14_6-O5_6
\\sim C14_6-O6_6 ~
 C13_6-O7_6 \\sim C13_6-O8_6
 C1_9-O1_9 \\sim C1_9-O2_9 \\sim C7_9-O3_9 \\sim C7_9-O4_9 \\sim C14_9-O5_9
\\sim C14_9-O6_9 ~
 C13_9-O7_9 \\sim C13_9-O8_9
 with sigma of 0.01
 O1_6-O2_6 \\sim O3_6-O4_6 \\sim O5_6-O6_6 \\sim O7_6-O8_6
 O1_9-O2_9 \\sim O3_9-O4_9 \\sim O5_9-O6_9 \\sim O7_9-O8_9
 with sigma of 0.01
 C1_6-C3_6 \\sim C1_6-N1_6 \\sim C7_6-N1_6 \\sim C7_6-C5_6 \\sim C13_6-C12_6
\\sim C13_6-N2_6 ~
 C14_6-C9_6 \\sim C14_6-N2_6
 C1_9-C3_9 \\sim C1_9-N1_9 \\sim C7_9-N1_9 \\sim C7_9-C5_9 \\sim C13_9-C12_9
\\sim C13_9-N2_9 ~
 C14_9-C9_9 \\sim C14_9-N2_9
 with sigma of 0.01
 C2_6-O1_6 \\sim C2_6-O2_6 \\sim C6_6-O3_6 \\sim C6_6-O4_6
 C2_9-O1_9 \\sim C2_9-O2_9 \\sim C6_9-O3_9 \\sim C6_9-O4_9
 with sigma of 0.001
 C1_9-O1_9 \\sim C1_9-O2_9 \\sim C7_9-O3_9 \\sim C7_9-O4_9
 with sigma of 0.01
 Pt7A-C1_29 \\sim Pt7A-C3_29 \\sim Pt7A-C5_29
 with sigma of 0.01
3. Restrained planarity
 C1_6, N1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6
 C1_9, N1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9, C8_9
 with sigma of 0.01
 C4_6, C8_6, C9_6, C10_6, N2_6, C11_6, C12_6, C13_6, C14_6
 C4_9, C8_9, C9_9, C10_9, N2_9, C11_9, C12_9, C13_9, C14_9
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1_6 \\sim N1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim
C7_6 \\sim C8_6 \\sim C9_6 \\sim C10_6 \\sim N2_6 \\sim C11_6 \\sim C12_6 \\sim
C13_6 \\sim C14_6 \\sim O1_6 \\sim O2_6 \\sim O3_6 \\sim O4_6 \\sim O5_6 \\sim
O6_6 \\sim O7_6 \\sim O8_6 \\sim C1_9 \\sim N1_9 \\sim C2_9 \\sim C3_9 \\sim
C4_9 \\sim C5_9 \\sim C6_9 \\sim C7_9 \\sim C8_9 \\sim C9_9 \\sim C10_9 \\sim
N2_9 \\sim C11_9 \\sim C12_9 \\sim C13_9 \\sim C14_9 \\sim O1_9 \\sim O2_9
\\sim O3_9 \\sim O4_9 \\sim O5_9 \\sim O6_9 \\sim O7_9 \\sim O8_9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1_2 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim N2_2 \\sim
C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2 \\sim C12_2 \\sim
C13_2 \\sim C14_2 \\sim C15_2 \\sim C16_2 \\sim C17_2 \\sim C18_2 \\sim C19_2
\\sim C20_2 \\sim C21_2 \\sim C22_2 \\sim C23_2 \\sim C24_2 \\sim C25_2 \\sim
C26_2 \\sim C27_2 \\sim C28_2 \\sim C29_2 \\sim C30_2 \\sim C31_2 \\sim C32_2
\\sim C33_2 \\sim C34_2 \\sim C35_2 \\sim C36_2 \\sim C37_2 \\sim C38_2 \\sim
C39_2 \\sim C40_2 \\sim C41_2 \\sim C42_2 \\sim N3_2 \\sim N4_2 \\sim N5_2
\\sim N6_2 \\sim N1_3 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3
\\sim N2_3 \\sim C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3
\\sim C12_3 \\sim C13_3 \\sim C14_3 \\sim C15_3 \\sim C16_3 \\sim C17_3 \\sim
C18_3 \\sim C19_3 \\sim C20_3 \\sim C21_3 \\sim C22_3 \\sim C23_3 \\sim C24_3
\\sim C25_3 \\sim C26_3 \\sim C27_3 \\sim C28_3 \\sim C29_3 \\sim C30_3 \\sim
C31_3 \\sim C32_3 \\sim C33_3 \\sim C34_3 \\sim C35_3 \\sim C36_3 \\sim C37_3
\\sim C38_3 \\sim C39_3 \\sim C40_3 \\sim C41_3 \\sim C42_3 \\sim N3_3 \\sim
N4_3 \\sim N5_3 \\sim N6_3 \\sim N1_4 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim
C4_4 \\sim C5_4 \\sim N2_4 \\sim C6_4 \\sim C7_4 \\sim C8_4 \\sim C9_4 \\sim
C10_4 \\sim C11_4 \\sim C12_4 \\sim C13_4 \\sim C14_4 \\sim C15_4 \\sim C16_4
\\sim C17_4 \\sim C18_4 \\sim C19_4 \\sim C20_4 \\sim C21_4 \\sim C22_4 \\sim
C23_4 \\sim C24_4 \\sim C25_4 \\sim C26_4 \\sim C27_4 \\sim C28_4 \\sim C29_4
\\sim C30_4 \\sim C31_4 \\sim C32_4 \\sim C33_4 \\sim C34_4 \\sim C35_4 \\sim
C36_4 \\sim C37_4 \\sim C38_4 \\sim C39_4 \\sim C40_4 \\sim C41_4 \\sim C42_4
\\sim N3_4 \\sim N4_4 \\sim N5_4 \\sim N6_4 \\sim N1_5 \\sim C1_5 \\sim C2_5
\\sim C3_5 \\sim C4_5 \\sim C5_5 \\sim N2_5 \\sim C6_5 \\sim C7_5 \\sim C8_5
\\sim C9_5 \\sim C10_5 \\sim C11_5 \\sim C12_5 \\sim C13_5 \\sim C14_5 \\sim
C15_5 \\sim C16_5 \\sim C17_5 \\sim C18_5 \\sim C19_5 \\sim C20_5 \\sim C21_5
\\sim C22_5 \\sim C23_5 \\sim C24_5 \\sim C25_5 \\sim C26_5 \\sim C27_5 \\sim
C28_5 \\sim C29_5 \\sim C30_5 \\sim C31_5 \\sim C32_5 \\sim C33_5 \\sim C34_5
\\sim C35_5 \\sim C36_5 \\sim C37_5 \\sim C38_5 \\sim C39_5 \\sim C40_5 \\sim
C41_5 \\sim C42_5 \\sim N3_5 \\sim N4_5 \\sim N5_5 \\sim N6_5: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O4_9) \\sim Ueq, Uanis(O1_9) \\sim Ueq, Uanis(O2_9) \\sim Ueq,
Uanis(O5_9) \\sim Ueq, Uanis(O6_9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3_9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, N1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, N2_6,
 C11_6, C12_6, C13_6, C14_6, O1_6, O2_6, O3_6, O4_6, O5_6, O6_6, O7_6, O8_6
 C1_9, N1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9, C8_9, C9_9, C10_9, N2_9,
 C11_9, C12_9, C13_9, C14_9, O1_9, O2_9, O3_9, O4_9, O5_9, O6_9, O7_9, O8_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, N2_2, C6_2, C7_2, C8_2, C9_2, C10_2,
 C11_2, C12_2, C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2,
 C22_2, C23_2, C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2,
 C33_2, C34_2, C35_2, C36_2, C37_2, C38_2, C39_2, C40_2, C41_2, C42_2, N3_2,
 N4_2, N5_2, N6_2
 N1_3, C1_3, C2_3, C3_3, C4_3, C5_3, N2_3, C6_3, C7_3, C8_3, C9_3, C10_3,
 C11_3, C12_3, C13_3, C14_3, C15_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3,
 C22_3, C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3, C31_3, C32_3,
 C33_3, C34_3, C35_3, C36_3, C37_3, C38_3, C39_3, C40_3, C41_3, C42_3, N3_3,
 N4_3, N5_3, N6_3
 N1_4, C1_4, C2_4, C3_4, C4_4, C5_4, N2_4, C6_4, C7_4, C8_4, C9_4, C10_4,
 C11_4, C12_4, C13_4, C14_4, C15_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4,
 C22_4, C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4, C31_4, C32_4,
 C33_4, C34_4, C35_4, C36_4, C37_4, C38_4, C39_4, C40_4, C41_4, C42_4, N3_4,
 N4_4, N5_4, N6_4
 N1_5, C1_5, C2_5, C3_5, C4_5, C5_5, N2_5, C6_5, C7_5, C8_5, C9_5, C10_5,
 C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C17_5, C18_5, C19_5, C20_5, C21_5,
 C22_5, C23_5, C24_5, C25_5, C26_5, C27_5, C28_5, C29_5, C30_5, C31_5, C32_5,
 C33_5, C34_5, C35_5, C36_5, C37_5, C38_5, C39_5, C40_5, C41_5, C42_5, N3_5,
 N4_5, N5_5, N6_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C1_13, C2_13, C3_13, C4_13, C5_13, C6_13, P1_13}
{C1_14, C2_14, C3_14, C4_14, C5_14, C6_14, P1_14}
{C1_15, C2_15, C3_15, C4_15, C5_15, C6_15, P1_15}
{C1_16, C2_16, C3_16, C4_16, C5_16, C6_16, P1_16}
{C1_17, C2_17, C3_17, C4_17, C5_17, C6_17, P1_17}
{C1_18, C2_18, C3_18, C4_18, C5_18, C6_18, P1_18}
{C1_19, C2_19, C3_19, C4_19, C5_19, C6_19, P1_19}
{C1_20, C2_20, C3_20, C4_20, C5_20, C6_20, P1_20}
{C1_21, C2_21, C3_21, C4_21, C5_21, C6_21, P1_21}
{C1_22, C2_22, C3_22, C4_22, C5_22, C6_22, P1_22}
{C1_23, C2_23, C3_23, C4_23, C5_23, C6_23, P1_23}
{C1_24, C2_24, C3_24, C4_24, C5_24, C6_24, P1_24}
{C1_25, C2_25, C3_25, C4_25, C5_25, C6_25, P1_25}
{C1_26, C2_26, C3_26, C4_26, C5_26, C6_26, P1_26}
{C1_27, C2_27, C3_27, C4_27, C5_27, C6_27, P1_27}
{C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, P1_28}
{C1_29, C2_29, C3_29, C4_29, C5_29, C6_29, P1_29}
as
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, P1_8} sigma for 1-2: 0.02 1-3: 0.04
{N1_3, C1_3, C2_3, C3_3, C4_3, C5_3, N2_3, C6_3, C7_3, C8_3, C9_3, C10_3,
C11_3, C12_3, C13_3, C14_3, C15_3, C16_3, C17_3, C18_3, C19_3, C20_3, C21_3,
C22_3, C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3, C31_3, C32_3,
C33_3, C34_3, C35_3, C36_3, C37_3, C38_3, C39_3, C40_3, C41_3, C42_3, N3_3,
N4_3, N5_3, N6_3}
{N1_4, C1_4, C2_4, C3_4, C4_4, C5_4, N2_4, C6_4, C7_4, C8_4, C9_4, C10_4,
C11_4, C12_4, C13_4, C14_4, C15_4, C16_4, C17_4, C18_4, C19_4, C20_4, C21_4,
C22_4, C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4, C31_4, C32_4,
C33_4, C34_4, C35_4, C36_4, C37_4, C38_4, C39_4, C40_4, C41_4, C42_4, N3_4,
N4_4, N5_4, N6_4}
{N1_5, C1_5, C2_5, C3_5, C4_5, C5_5, N2_5, C6_5, C7_5, C8_5, C9_5, C10_5,
C11_5, C12_5, C13_5, C14_5, C15_5, C16_5, C17_5, C18_5, C19_5, C20_5, C21_5,
C22_5, C23_5, C24_5, C25_5, C26_5, C27_5, C28_5, C29_5, C30_5, C31_5, C32_5,
C33_5, C34_5, C35_5, C36_5, C37_5, C38_5, C39_5, C40_5, C41_5, C42_5, N3_5,
N4_5, N5_5, N6_5}
as
{N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, N2_2, C6_2, C7_2, C8_2, C9_2, C10_2,
C11_2, C12_2, C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2,
C22_2, C23_2, C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2,
C33_2, C34_2, C35_2, C36_2, C37_2, C38_2, C39_2, C40_2, C41_2, C42_2, N3_2,
N4_2, N5_2, N6_2} sigma for 1-2: 0.01 1-3: 0.04
7. Others
 Sof(Pt4A)=1-FVAR(1)
 Sof(Pt4)=FVAR(1)
 Fixed Sof: Pt7(0.5) Pt7A(0.5) C1(0.5) N1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5)
 C5(0.5) H5(0.5) C6(0.5) C7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) N2(0.5)
 C11(0.5) C12(0.5) H12(0.5) C13(0.5) C14(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5)
 O5(0.5) O6(0.5) O7(0.5) O8(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) P1(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) P1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) P1(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) P1(0.5)
 Fixed X: P1(0.82081)
 Fixed Y: P1(0.120501)
 Fixed Z: P1(0.345301)
8.a Riding coordinates:
 C3(H3), C6(H6A,H6B,H6C), N1(H3,H5)
8.b Free rotating group:
 C23(C24,C25)
8.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B),
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
8.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C26(H26), C30(H30), C31(H31), C35(H35), C36(H36),
 C40(H40), C41(H41), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C30(H30), C31(H31),
 C35(H35), C36(H36), C40(H40), C41(H41), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6),
  C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C30(H30),
  C31(H31), C35(H35), C36(H36), C40(H40), C41(H41), C1(H1), C2(H2), C4(H4),
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C30(H30), C31(H31), C35(H35), C36(H36), C40(H40), C41(H41), C5(H5),
 C9(H9), C12(H12), C3(H3), C5(H5), C9(H9), C12(H12)
8.e Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16), C17(C18,
 C19,C20,C21,C22), N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,
 C16), C17(C18,C19,C20,C21,C22), N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10),
 C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22), N1(C1,C2,C3,C4,C5), N2(C6,
 C7,C8,C9,C10), C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22), N1(C2,C3,C4,
 C5,C6), C8(C9,C10,N2,C11,C12), N1(C2,C3,C4,C5,C6), C8(C9,C10,N2,C11,C12),
 C2(C3,C4,C5,C6,N1)
8.f Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,
 H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,
 H6C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              34719
_shelx_fab_checksum              70850
_olex2_submission_special_instructions 'No special instructions were received'