Steric engineering of Pd<sup>II</sup>-ligand coordination pathways: hierarchical control from functionally addressable intermediates to supramolecular architectures.
Tang, Ao; Dai, Wen-Tao; Bai, Qixia; Xie, Xiao-Dan; Zhang, Zhe; Wang, Pingshan; Lu, Wei; Zhang, Qi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13759–13763; doi:10.1039/d5dt01592h

data_7719332
_publ_section_title
;
 Steric engineering of Pd<sup>II</sup>-ligand coordination pathways:
 hierarchical control from functionally addressable intermediates to
 supramolecular architectures.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13759
_journal_page_last               13763
_journal_paper_doi               10.1039/d5dt01592h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C67 H51 N11 Pd2, 4(B F4), 3(C2 H3 N), 0.5(C4 H8 O2), 0.5(C4 H6 O2)'
_chemical_formula_sum            'C77 H67 B4 F16 N14 O2 Pd2'
_chemical_formula_weight         1780.48
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.9220(10)
_cell_angle_beta                 93.4900(10)
_cell_angle_gamma                98.6030(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9137(2)
_cell_length_b                   18.7121(3)
_cell_length_c                   19.4230(3)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      3.60
_cell_volume                     4245.57(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3418
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100443
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.618
_diffrn_reflns_theta_max         55.056
_diffrn_reflns_theta_min         2.723
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         16146
_refine_ls_number_restraints     2011
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1204P)^2^+13.5692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14337
_reflns_number_total             16146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01592h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719330--7719332.cif.
;
_cod_database_code               7719332
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.643
_olex2_refinement_description
;
1. Restrained distances
 O7-C1S
 1.32 with sigma of 0.02
 C1T-C1U
 1.5 with sigma of 0.02
 N16-C1O
 1.18 with sigma of 0.02
 C1F-C1G
 1.5 with sigma of 0.02
 C1G-C19
 2.6 with sigma of 0.02
 C73-C1O
 1.472 with sigma of 0.02
 C1B-N13
 2.593 with sigma of 0.02
 N16-C73
 2.7 with sigma of 0.02
 C1A-N13
 1.137 with sigma of 0.01
 N13-C1A
 1.14 with sigma of 0.02
 C1A-C1B
 1.456 with sigma of 0.01
 C1D-C1E
 1.49 with sigma of 0.02
 C1H-N14
 1.137 with sigma of 0.01
 C1M-C1N
 1.5 with sigma of 0.02
 C1H-C1I
 1.45 with sigma of 0.02
 C71-N15
 2.62 with sigma of 0.005
 N14-C1H
 1.21 with sigma of 0.02
 C64-C71
 1.46 with sigma of 0.005
 N15-C64
 1.16 with sigma of 0.005
 O2-C1F
 1.46 with sigma of 0.02
 O2-C1E
 1.32 with sigma of 0.02
 O3-C1E
 1.22 with sigma of 0.02
 O7-C1T
 1.46 with sigma of 0.02
 O8-C1S
 1.22 with sigma of 0.02
 C1J-C1S
 1.49 with sigma of 0.02
 F6-B033 = F11-B033 = F4-B033 = F10-B033
 1.42 with sigma of 0.02
 F14-B02P = F16-B02P = F9-B02O = F15-B02P = F8-B02O = F3-B02O = F1-B02O
 1.42 with sigma of 0.02
 B1-F33 = B1-F34 = B1-F35 = B1-F36
 1.42 with sigma of 0.02
 B4-F53 = B4-F54 = B4-F55 = B4-F56
 1.42 with sigma of 0.02
 O4-C1L
 1.22 with sigma of 0.02
 O1-C1L
 1.32 with sigma of 0.02
 C1K-C1L
 1.49 with sigma of 0.02
 O1-C1M
 1.46 with sigma of 0.02
 C1L-C1M
 2.4 with sigma of 0.02
 O2-C1G
 2.38 with sigma of 0.04
 O7-C1U
 2.38 with sigma of 0.04
 O1-C1N
 2.38 with sigma of 0.04
 O2-C1D
 2.35 with sigma of 0.04
 O3-C1D
 2.4 with sigma of 0.04
 N11-C68 = C71-N15
 2.566 with sigma of 0.04
 N14-C1I
 2.66 with sigma of 0.04
 O2-O3
 2.24 with sigma of 0.04
 C1F-C1E
 2.312 with sigma of 0.04
 O8-C1J
 2.4 with sigma of 0.04
 O7-O8
 2.24 with sigma of 0.04
 O7-C1J
 2.35 with sigma of 0.04
 O1-C1K
 2.35 with sigma of 0.04
 O4-C1K
 2.4 with sigma of 0.04
 O1-O4
 2.24 with sigma of 0.04
 C1J-C1S \\sim C1T-C1U
 with sigma of 0.02
 C1D-C1E \\sim C1F-C1G
 with sigma of 0.02
 N13-C1B \\sim N13A-C1C
 with sigma of 0.04
 N13-C1A \\sim N13A-C70
 with sigma of 0.02
 C1A-C1B \\sim C70-C1C
 with sigma of 0.02
 C1K-C1L \\sim C1M-C1N
 with sigma of 0.02
 F6-F11 \\sim F4-F10
 with sigma of 0.02
 F6-F4 \\sim F11-F10
 with sigma of 0.02
 F1-B02O \\sim F13-B02P
 with sigma of 0.02
 F6-F10 \\sim F4-F11
 with sigma of 0.02
 F3-B02O \\sim F14-B02P
 with sigma of 0.02
 F8-B02O \\sim F15-B02P
 with sigma of 0.02
 F9-B02O \\sim F16-B02P
 with sigma of 0.02
 F1-F3 \\sim F13-F14
 with sigma of 0.04
 F1-F8 \\sim F13-F15
 with sigma of 0.04
 F1-F9 \\sim F13-F16
 with sigma of 0.04
 F3-F8 \\sim F14-F15
 with sigma of 0.04
 F3-F9 \\sim F14-F16
 with sigma of 0.04
 F8-F9 \\sim F15-F16
 with sigma of 0.04
 F14-F15 \\sim F3-F8 \\sim F13-F16 \\sim F1-F9
 with sigma of 0.02
 F14-F13 \\sim F3-F1 \\sim F16-F15 \\sim F8-F9
 with sigma of 0.02
 F14-F16 \\sim F9-F3 \\sim F15-F13 \\sim F8-F1
 with sigma of 0.02
 F2-B02V \\sim F18-B02W
 with sigma of 0.02
 F5-B02V \\sim F17-B02W
 with sigma of 0.02
 F7-B02V \\sim F20-B02W
 with sigma of 0.02
 F12-B02V \\sim F19-B02W
 with sigma of 0.02
 F2-F5 \\sim F18-F17
 with sigma of 0.04
 F2-F7 \\sim F18-F20
 with sigma of 0.04
 F2-F12 \\sim F18-F19
 with sigma of 0.04
 F5-F7 \\sim F17-F20
 with sigma of 0.04
 F5-F12 \\sim F17-F19
 with sigma of 0.04
 F7-F12 \\sim F20-F19
 with sigma of 0.04
 B1-F33 \\sim B1-F34 \\sim B1-F35 \\sim B1-F36
 with sigma of 0.02
 F33-F34 \\sim F34-F35 \\sim F35-F36 \\sim F36-F33 \\sim F34-F36 \\sim F33-F35
 with sigma of 0.04
 B1-F33 \\sim B1A-F37
 with sigma of 0.02
 B1-F34 \\sim B1A-F40
 with sigma of 0.02
 B1-F35 \\sim B1A-F39
 with sigma of 0.02
 B1-F36 \\sim B1A-F38
 with sigma of 0.02
 F33-F34 \\sim F37-F40
 with sigma of 0.04
 F33-F35 \\sim F37-F39
 with sigma of 0.04
 F33-F36 \\sim F37-F38
 with sigma of 0.04
 F34-F35 \\sim F40-F39
 with sigma of 0.04
 F34-F36 \\sim F40-F38
 with sigma of 0.04
 F35-F36 \\sim F39-F38
 with sigma of 0.04
 B4-F53 \\sim B4-F54 \\sim B4-F55 \\sim B4-F56
 with sigma of 0.02
 F53-F54 \\sim F54-F55 \\sim F55-F56 \\sim F56-F53 \\sim F54-F56 \\sim F53-F55
 with sigma of 0.04
 F11-B033 \\sim F11A-B0
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F6-F11 \\sim F6A-F11A
 with sigma of 0.04
 F4-F10 \\sim F4A-F10A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-F11 \\sim F4A-F11A
 with sigma of 0.04
 F6-B033 \\sim F6A-B0
 with sigma of 0.02
 F6-F10 \\sim F6A-F10A
 with sigma of 0.04
 F4-B033 \\sim F4A-B0
 with sigma of 0.02
 F10-B033 \\sim F10A-B0
 with sigma of 0.02
2. Restrained planarity
 O7, O8, C1J, C1S, C1T, C1U
 with sigma of 0.1
 O2, O3, C1D, C1E, C1F, C1G
 with sigma of 0.1
 O1, O4, C1K, C1L, C1M, C1N
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C1J \\sim O7 \\sim C1S \\sim C1T \\sim O8 \\sim C1U \\sim C1M \\sim O1 \\sim
C1L \\sim O4 \\sim C1K \\sim C1N \\sim O2 \\sim C1E \\sim C1F \\sim O3 \\sim
C1D \\sim C1G \\sim C70 \\sim N13A \\sim C1C \\sim C1B \\sim N13 \\sim C1A
\\sim N15 \\sim C64 \\sim C71 \\sim C1I \\sim N14 \\sim C1H \\sim N12 \\sim C61
\\sim C69: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
O7 \\sim C1S \\sim C1T \\sim O8 \\sim C1J \\sim C1U \\sim O2 \\sim C1E \\sim
C1F \\sim O3 \\sim C1D \\sim C1G: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1K \\sim O1 \\sim C1L \\sim C1M \\sim O4 \\sim C1N \\sim O2 \\sim C1E \\sim
C1F \\sim O3 \\sim C1D \\sim C1G: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1F \\sim C1G \\sim O2 \\sim C1E \\sim O3 \\sim C1D: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O3 \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C73 \\sim C1O \\sim N16 \\sim C1B \\sim N13 \\sim C1A \\sim N13A \\sim C70
\\sim C1C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O7 \\sim O8 \\sim C1J \\sim C1S \\sim C1T \\sim C1U: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N13 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O1 \\sim O4 \\sim C1K \\sim C1L \\sim C1M \\sim C1N: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N14 \\sim C1H \\sim C1I: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F4 \\sim F6 \\sim F10 \\sim F11 \\sim B033: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
F1 \\sim F3 \\sim F8 \\sim F9 \\sim B02O \\sim F13 \\sim F14 \\sim F15 \\sim
F16 \\sim B02P: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F2 \\sim F5 \\sim F7 \\sim F12 \\sim B02V \\sim F17 \\sim F18 \\sim F19 \\sim
F20 \\sim B02W: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F33 \\sim F34 \\sim F35 \\sim F36 \\sim B1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F33 \\sim F34 \\sim F35 \\sim F36 \\sim B1 \\sim F37 \\sim F38 \\sim F39 \\sim
F40 \\sim B1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F53 \\sim F54 \\sim F55 \\sim F56 \\sim B4: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F4A \\sim B0 \\sim F6A \\sim F10A \\sim F11A \\sim F4 \\sim B033 \\sim F6 \\sim
F10 \\sim F11: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1F) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1G) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1N) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O2, O3, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, O8, C1J, C1S, C1T, C1U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N14, C1H, C1I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O4, C1K, C1L, C1M, C1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F33, F34, F35, F36, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F53, F54, F55, F56, B4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(N13A)+Sof(C70)+Sof(C1C)+Sof(H1CA)+Sof(H1CB)+Sof(H1CC)]+1*[Sof(N13)+
 Sof(C1A)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(H1BC)]+1*[Sof(C73)+Sof(H73A)+
 Sof(H73B)+Sof(H73C)+Sof(N16)+Sof(C1O)]=1 with esd of 0
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(B02P)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F8)=Sof(F9)=Sof(B02O)=FVAR(1)
 Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(B02W)=1-FVAR(2)
 Sof(F2)=Sof(F5)=Sof(F7)=Sof(F12)=Sof(B02V)=FVAR(2)
 Sof(F4A)=Sof(B0)=Sof(F6A)=Sof(F10A)=Sof(F11A)=1-FVAR(3)
 Sof(F4)=Sof(F6)=Sof(F10)=Sof(F11)=Sof(B033)=FVAR(3)
 Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(B1A)=0.5*(1-FVAR(5))
 Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=Sof(B1)=0.5*FVAR(5)
 Sof(N13A)=Sof(C70)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(5)
 Sof(O7)=Sof(O8)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C1S)=Sof(C1T)=
 Sof(H1TA)=Sof(H1TB)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(H1UC)=0.5*(1-FVAR(7))
 Sof(O2)=Sof(O3)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=0.5*FVAR(7)
 Sof(N14)=Sof(C1H)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=1-FVAR(7)
 Sof(N15)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C64)=FVAR(7)
 Sof(N13)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=FVAR(8)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(N16)=Sof(C1O)=FVAR(9)
 Fixed Sof: F53(0.5) F54(0.5) F55(0.5) F56(0.5) B4(0.5) O1(0.5) O4(0.5)
 C1K(0.5) H1KA(0.5) H1KB(0.5) H1KC(0.5) C1L(0.5) C1M(0.5) C1N(0.5) H1NA(0.5)
 H1NB(0.5) H1NC(0.5)
 Fixed Y: C1U(0.469368)
6.a Riding coordinates:
 C57(H57A,H57B,H57C), C1D(H1DA,H1DB,H1DC), C1G(H1GA,H1GB,H1GC), C1N(H1NA,H1NB,
 H1NC), C1U(H1UA,H1UB,H1UC)
6.b Secondary CH2 refined with riding coordinates:
 C1F(H1FA,H1FB), C1T(H1TA,H1TB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C10(H10), C13(H13), C18(H18), C19(H19), C26(H26),
 C27(H27), C29(H29), C30(H30), C33(H33), C35(H35), C40(H40), C41(H41), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C60(H60)
6.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C1B(H1BA,
 H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1K(H1KA,H1KB,H1KC), C1I(H1IA,H1IB,H1IC),
 C72(H72A,H72B,H72C), C1J(H1JA,H1JB,H1JC), C71(H71A,H71B,H71C), C73(H73A,H73B,
 H73C)
;
_shelx_res_checksum              90057
_shelx_hkl_checksum              25467
_olex2_submission_special_instructions 'No special instructions were received'