Chalcogen-atom abstraction reactions of a Di-iron imidophosphorane complex.
Aguirre Quintana, Luis M.; Yang, Yan; Ramanathan, Arun; Jiang, Ningxin; Bacsa, John; Maron, Laurent; La Pierre, Henry S.; Chemical communications (Cambridge, England) 57 (2021) 6664–6667; doi:10.1039/d1cc02195h

data_7128458
_publ_section_title
;
 Chalcogen-atom abstraction reactions of a Di-iron imidophosphorane
 complex.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6664
_journal_page_last               6667
_journal_paper_doi               10.1039/d1cc02195h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C60 H120 Fe2 N16 P4'
_chemical_formula_sum            'C60 H120 Fe2 N16 P4'
_chemical_formula_weight         1301.29
_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
_audit_creation_date             2021-01-23
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.749(6)
_cell_angle_beta                 92.265(6)
_cell_angle_gamma                90.151(6)
_cell_formula_units_Z            4
_cell_length_a                   15.746(2)
_cell_length_b                   20.493(3)
_cell_length_c                   21.460(3)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.261
_cell_volume                     6884.4(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            337894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.067
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2016/2. (Krause, L. et al, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       prism
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.264
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1651
_refine_ls_number_reflns         42043
_refine_ls_number_restraints     20354
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+9.1150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34238
_reflns_number_total             42043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02195h2.cif
_cod_data_source_block           laq-2-056_fe
_cod_depositor_comments
'Adding full bibliography for 7128454--7128458.cif.'
_cod_original_cell_volume        6884.3(18)
_cod_database_code               7128458
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 P7-N2_17 \\sim P7-N2_16 \\sim P5-N2_12 \\sim P5-N2_14 \\sim P5-N2_11 \\sim
P1-N2_5 \\sim P1-N2_4 \\sim P1-
 N2_1 \\sim P4-N2_2 \\sim P4-N2_22 \\sim P4-N2_3 \\sim P3-N2_10 \\sim P3-N2_8
\\sim P3-N2_9 \\sim P8-N2_13
 \\sim P8-N2_21 \\sim P8-N2_23 \\sim P7-N2_19 \\sim P7-N2_18 \\sim P6-N2_25
\\sim P6-N2_20 \\sim P6-N2_15 ~
 P2-N2_7 \\sim P2-N2_6 \\sim P2-N5 \\sim P2-N2_24
 with sigma of 0.004
 C1_11-H1A_11 \\sim C1_11-H1B_11 \\sim C5_11-H5A_11 \\sim C5_11-H5B_11 \\sim
C1_12-H1A_12 ~
 C1_12-H1B_12 \\sim C5_12-H5A_12 \\sim C5_12-H5B_12 \\sim C1_14-H1A_14 \\sim
C1_14-H1B_14 ~
 C5_14-H5A_14 \\sim C5_14-H5B_14 \\sim C1_15-H1A_15 \\sim C1_15-H1B_15 \\sim
C5_15-H5A_15 ~
 C5_15-H5B_15 \\sim C1_20-H1A_20 \\sim C1_20-H1B_20 \\sim C5_20-H5A_20 \\sim
C5_20-H5B_20 ~
 C1_25-H1A_25 \\sim C1_25-H1B_25 \\sim C5_25-H5A_25 \\sim C5_25-H5B_25 \\sim
C1_13-H1A_13 ~
 C1_13-H1B_13 \\sim C5_13-H5A_13 \\sim C5_13-H5B_13 \\sim C1_21-H1A_21 \\sim
C1_21-H1B_21 ~
 C5_21-H5A_21 \\sim C5_21-H5B_21 \\sim C1_23-H1A_23 \\sim C1_23-H1B_23 \\sim
C5_23-H5A_23 ~
 C5_23-H5B_23 \\sim C2_11-H2A_11 \\sim C2_11-H2B_11 \\sim C4_11-H4A_11 \\sim
C4_11-H4B_11 ~
 C2_12-H2A_12 \\sim C2_12-H2B_12 \\sim C4_12-H4A_12 \\sim C4_12-H4B_12 \\sim
C2_14-H2A_14 ~
 C2_14-H2B_14 \\sim C4_14-H4A_14 \\sim C4_14-H4B_14 \\sim C2_15-H2A_15 \\sim
C2_15-H2B_15 ~
 C4_15-H4A_15 \\sim C4_15-H4B_15 \\sim C2_20-H2A_20 \\sim C2_20-H2B_20 \\sim
C4_20-H4A_20 ~
 C4_20-H4B_20 \\sim C2_25-H2A_25 \\sim C2_25-H2B_25 \\sim C4_25-H4A_25 \\sim
C4_25-H4B_25 ~
 C2_13-H2A_13 \\sim C2_13-H2B_13 \\sim C4_13-H4A_13 \\sim C4_13-H4B_13 \\sim
C2_21-H2A_21 ~
 C2_21-H2B_21 \\sim C4_21-H4A_21 \\sim C4_21-H4B_21 \\sim C2_23-H2A_23 \\sim
C2_23-H2B_23 ~
 C4_23-H4A_23 \\sim C4_23-H4B_23 \\sim C3_11-H3A_11 \\sim C3_11-H3B_11 \\sim
C3_12-H3A_12 ~
 C3_12-H3B_12 \\sim C3_14-H3A_14 \\sim C3_14-H3B_14 \\sim C1_16-H1A_16 \\sim
C1_16-H1B_16 ~
 C5_16-H5A_16 \\sim C5_16-H5B_16 \\sim C1_17-H1A_17 \\sim C1_17-H1B_17 \\sim
C5_17-H5A_17 ~
 C5_17-H5B_17 \\sim C1_18-H1A_18 \\sim C1_18-H1B_18 \\sim C5_18-H5A_18 \\sim
C5_18-H5B_18 ~
 C1_19-H1A_19 \\sim C1_19-H1B_19 \\sim C5_19-H5A_19 \\sim C5_19-H5B_19 \\sim
C3_15-H3A_15 ~
 C3_15-H3B_15 \\sim C3_20-H3A_20 \\sim C3_20-H3B_20 \\sim C3_25-H3A_25 \\sim
C3_25-H3B_25 ~
 C3_13-H3A_13 \\sim C3_13-H3B_13 \\sim C3_21-H3A_21 \\sim C3_21-H3B_21 \\sim
C3_23-H3A_23 ~
 C3_23-H3B_23 \\sim C2_16-H2A_16 \\sim C2_16-H2B_16 \\sim C4_16-H4A_16 \\sim
C4_16-H4B_16 ~
 C2_17-H2A_17 \\sim C2_17-H2B_17 \\sim C4_17-H4A_17 \\sim C4_17-H4B_17 \\sim
C2_18-H2A_18 ~
 C2_18-H2B_18 \\sim C4_18-H4A_18 \\sim C4_18-H4B_18 \\sim C2_19-H2A_19 \\sim
C2_19-H2B_19 ~
 C4_19-H4A_19 \\sim C4_19-H4B_19 \\sim C3_16-H3A_16 \\sim C3_16-H3B_16 \\sim
C3_17-H3A_17 ~
 C3_17-H3B_17 \\sim C3_18-H3A_18 \\sim C3_18-H3B_18 \\sim C3_19-H3A_19 \\sim
C3_19-H3B_19
 with sigma of 0.002
 C1_1-H1A_1 \\sim C1_1-H1B_1 \\sim C5_1-H5A_1 \\sim C5_1-H5B_1 \\sim C1_4-H1A_4
\\sim C1_4-H1B_4 ~
 C5_4-H5A_4 \\sim C5_4-H5B_4 \\sim C1_5-H1A_5 \\sim C1_5-H1B_5 \\sim C5_5-H5A_5
\\sim C5_5-H5B_5 ~
 C1_6-H1A_6 \\sim C1_6-H1B_6 \\sim C5_6-H5A_6 \\sim C5_6-H5B_6 \\sim C1_7-H1A_7
\\sim C1_7-H1B_7 ~
 C5_7-H5A_7 \\sim C5_7-H5B_7 \\sim C1_24-H1A_24 \\sim C1_24-H1B_24 \\sim
C5_24-H5A_24 \\sim C5_24-
 H5B_24 \\sim C1_2-H1A_2 \\sim C1_2-H1B_2 \\sim C5_2-H5A_2 \\sim C5_2-H5B_2
\\sim C1_3-H1A_3 \\sim C1_3-
 H1B_3 \\sim C5_3-H5A_3 \\sim C5_3-H5B_3 \\sim C1_22-H1A_22 \\sim C1_22-H1B_22
\\sim C5_22-H5A_22 ~
 C5_22-H5B_22 \\sim C2_1-H2A_1 \\sim C2_1-H2B_1 \\sim C4_1-H4A_1 \\sim
C4_1-H4B_1 \\sim C2_4-H2A_4
 \\sim C2_4-H2B_4 \\sim C4_4-H4A_4 \\sim C4_4-H4B_4 \\sim C2_5-H2A_5 \\sim
C2_5-H2B_5 \\sim C4_5-H4A_5
 \\sim C4_5-H4B_5 \\sim C2_6-H2A_6 \\sim C2_6-H2B_6 \\sim C4_6-H4A_6 \\sim
C4_6-H4B_6 \\sim C2_7-H2A_7
 \\sim C2_7-H2B_7 \\sim C4_7-H4A_7 \\sim C4_7-H4B_7 \\sim C2_24-H2A_24 \\sim
C2_24-H2B_24 \\sim C4_24-
 H4A_24 \\sim C4_24-H4B_24 \\sim C2_2-H2A_2 \\sim C2_2-H2B_2 \\sim C4_2-H4A_2
\\sim C4_2-H4B_2 ~
 C2_3-H2A_3 \\sim C2_3-H2B_3 \\sim C4_3-H4A_3 \\sim C4_3-H4B_3 \\sim
C2_22-H2A_22 \\sim C2_22-
 H2B_22 \\sim C4_22-H4A_22 \\sim C4_22-H4B_22 \\sim C3_1-H3A_1 \\sim C3_1-H3B_1
\\sim C3_4-H3A_4 ~
 C3_4-H3B_4 \\sim C3_5-H3A_5 \\sim C3_5-H3B_5 \\sim C1_8-H1A_8 \\sim C1_8-H1B_8
\\sim C5_8-H5A_8 ~
 C5_8-H5B_8 \\sim C1_9-H1A_9 \\sim C1_9-H1B_9 \\sim C5_9-H5A_9 \\sim C5_9-H5B_9
\\sim C1_10-H1A_10
 \\sim C1_10-H1B_10 \\sim C5_10-H5A_10 \\sim C5_10-H5B_10 \\sim C3_6-H3A_6
\\sim C3_6-H3B_6 \\sim C3_7-
 H3A_7 \\sim C3_7-H3B_7 \\sim C3_24-H3A_24 \\sim C3_24-H3B_24 \\sim C3_2-H3A_2
\\sim C3_2-H3B_2 ~
 C3_3-H3A_3 \\sim C3_3-H3B_3 \\sim C3_22-H3A_22 \\sim C3_22-H3B_22 \\sim
C2_8-H2A_8 \\sim C2_8-
 H2B_8 \\sim C4_8-H4A_8 \\sim C4_8-H4B_8 \\sim C2_9-H2A_9 \\sim C2_9-H2B_9
\\sim C4_9-H4A_9 \\sim C4_9-
 H4B_9 \\sim C2_10-H2A_10 \\sim C2_10-H2B_10 \\sim C4_10-H4A_10 \\sim
C4_10-H4B_10 \\sim C3_8-H3A_8
 \\sim C3_8-H3B_8 \\sim C3_9-H3A_9 \\sim C3_9-H3B_9 \\sim C3_10-H3A_10 \\sim
C3_10-H3B_10
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N2_16) = Uanis(N2_17)
Uiso(H1A_1) = Uiso(H5A_13) = Uiso(H2A_20) = Uiso(H1B_1) = Uiso(H1A_17) =
Uiso(H2A_1) = Uiso(H3A_23) = Uiso(H2B_1) = Uiso(H3A_15) = Uiso(H3A_1) =
Uiso(H4A_18) = Uiso(H3B_1) = Uiso(H5A_21) = Uiso(H4A_1) = Uiso(H1A_25) =
Uiso(H4B_1) = Uiso(H4A_14) = Uiso(H5A_1) = Uiso(H2A_16) = Uiso(H5B_1) =
Uiso(H5A_17) = Uiso(H1A_2) = Uiso(H3A_19) = Uiso(H1B_2) = Uiso(H1A_21) =
Uiso(H2A_2) = Uiso(H4A_22) = Uiso(H2B_2) = Uiso(H2A_24) = Uiso(H3A_2) =
Uiso(H5A_25) = Uiso(H3B_2) = Uiso(H2A_14) = Uiso(H4A_2) = Uiso(H1A_15) =
Uiso(H4B_2) = Uiso(H5A_15) = Uiso(H5A_2) = Uiso(H4A_16) = Uiso(H5B_2) =
Uiso(H3A_17) = Uiso(H1A_3) = Uiso(H2A_18) = Uiso(H1B_3) = Uiso(H1A_19) =
Uiso(H2A_3) = Uiso(H5A_19) = Uiso(H2B_3) = Uiso(H4A_20) = Uiso(H3A_3) =
Uiso(H3A_21) = Uiso(H3B_3) = Uiso(H2A_22) = Uiso(H4A_3) = Uiso(H1A_23) =
Uiso(H4B_3) = Uiso(H5A_23) = Uiso(H5A_3) = Uiso(H4A_24) = Uiso(H5B_3) =
Uiso(H3A_25) = Uiso(H1A_4) = Uiso(H4A_13) = Uiso(H1B_4) = Uiso(H1A_14) =
Uiso(H2A_4) = Uiso(H3A_14) = Uiso(H2B_4) = Uiso(H5A_14) = Uiso(H3A_4) =
Uiso(H2A_15) = Uiso(H3B_4) = Uiso(H4A_15) = Uiso(H4A_4) = Uiso(H1A_16) =
Uiso(H4B_4) = Uiso(H3A_16) = Uiso(H5A_4) = Uiso(H5A_16) = Uiso(H5B_4) =
Uiso(H2A_17) = Uiso(H1A_5) = Uiso(H4A_17) = Uiso(H1B_5) = Uiso(H1A_18) =
Uiso(H2A_5) = Uiso(H3A_18) = Uiso(H2B_5) = Uiso(H5A_18) = Uiso(H3A_5) =
Uiso(H2A_19) = Uiso(H3B_5) = Uiso(H4A_19) = Uiso(H4A_5) = Uiso(H1A_20) =
Uiso(H4B_5) = Uiso(H3A_20) = Uiso(H5A_5) = Uiso(H5A_20) = Uiso(H5B_5) =
Uiso(H2A_21) = Uiso(H1A_6) = Uiso(H4A_21) = Uiso(H1B_6) = Uiso(H1A_22) =
Uiso(H2A_6) = Uiso(H3A_22) = Uiso(H2B_6) = Uiso(H5A_22) = Uiso(H3A_6) =
Uiso(H2A_23) = Uiso(H3B_6) = Uiso(H4A_23) = Uiso(H4A_6) = Uiso(H1A_24) =
Uiso(H4B_6) = Uiso(H3A_24) = Uiso(H5A_6) = Uiso(H5A_24) = Uiso(H5B_6) =
Uiso(H2A_25) = Uiso(H1A_7) = Uiso(H4A_25) = Uiso(H1B_7) = Uiso(H3B_13) =
Uiso(H2A_7) = Uiso(H4B_13) = Uiso(H2B_7) = Uiso(H5B_13) = Uiso(H3A_7) =
Uiso(H1B_14) = Uiso(H3B_7) = Uiso(H2B_14) = Uiso(H4A_7) = Uiso(H3B_14) =
Uiso(H4B_7) = Uiso(H4B_14) = Uiso(H5A_7) = Uiso(H5B_14) = Uiso(H5B_7) =
Uiso(H1B_15) = Uiso(H1A_8) = Uiso(H2B_15) = Uiso(H1B_8) = Uiso(H3B_15) =
Uiso(H2A_8) = Uiso(H4B_15) = Uiso(H2B_8) = Uiso(H5B_15) = Uiso(H3A_8) =
Uiso(H1B_16) = Uiso(H3B_8) = Uiso(H2B_16) = Uiso(H4A_8) = Uiso(H3B_16) =
Uiso(H4B_8) = Uiso(H4B_16) = Uiso(H5A_8) = Uiso(H5B_16) = Uiso(H5B_8) =
Uiso(H1B_17) = Uiso(H1A_9) = Uiso(H2B_17) = Uiso(H1B_9) = Uiso(H3B_17) =
Uiso(H2A_9) = Uiso(H4B_17) = Uiso(H2B_9) = Uiso(H5B_17) = Uiso(H3A_9) =
Uiso(H1B_18) = Uiso(H3B_9) = Uiso(H2B_18) = Uiso(H4A_9) = Uiso(H3B_18) =
Uiso(H4B_9) = Uiso(H4B_18) = Uiso(H5A_9) = Uiso(H5B_18) = Uiso(H5B_9) =
Uiso(H1B_19) = Uiso(H1A_10) = Uiso(H2B_19) = Uiso(H1B_10) = Uiso(H3B_19) =
Uiso(H2A_10) = Uiso(H4B_19) = Uiso(H2B_10) = Uiso(H5B_19) = Uiso(H3A_10) =
Uiso(H1B_20) = Uiso(H3B_10) = Uiso(H2B_20) = Uiso(H4A_10) = Uiso(H3B_20) =
Uiso(H4B_10) = Uiso(H4B_20) = Uiso(H5A_10) = Uiso(H5B_20) = Uiso(H5B_10) =
Uiso(H1B_21) = Uiso(H1A_11) = Uiso(H2B_21) = Uiso(H1B_11) = Uiso(H3B_21) =
Uiso(H2A_11) = Uiso(H4B_21) = Uiso(H2B_11) = Uiso(H5B_21) = Uiso(H3A_11) =
Uiso(H1B_22) = Uiso(H3B_11) = Uiso(H2B_22) = Uiso(H4A_11) = Uiso(H3B_22) =
Uiso(H4B_11) = Uiso(H4B_22) = Uiso(H5A_11) = Uiso(H5B_22) = Uiso(H5B_11) =
Uiso(H1B_23) = Uiso(H1A_12) = Uiso(H2B_23) = Uiso(H1B_12) = Uiso(H3B_23) =
Uiso(H2A_12) = Uiso(H4B_23) = Uiso(H2B_12) = Uiso(H5B_23) = Uiso(H3A_12) =
Uiso(H1B_24) = Uiso(H3B_12) = Uiso(H2B_24) = Uiso(H4A_12) = Uiso(H3B_24) =
Uiso(H4B_12) = Uiso(H4B_24) = Uiso(H5A_12) = Uiso(H5B_24) = Uiso(H5B_12) =
Uiso(H1B_25) = Uiso(H1A_13) = Uiso(H2B_25) = Uiso(H1B_13) = Uiso(H3B_25) =
Uiso(H2A_13) = Uiso(H4B_25) = Uiso(H2B_13) = Uiso(H5B_25) = Uiso(H3A_13)
4. Rigid body (RIGU) restrains
 N2_1, C1_1, C2_1, C3_1, C4_1, C5_1
 N2_2, C1_2, C2_2, C3_2, C4_2, C5_2
 N2_3, C1_3, C2_3, C3_3, C4_3, C5_3
 N2_4, C1_4, C2_4, C3_4, C4_4, C5_4
 N2_5, C1_5, C2_5, C3_5, C4_5, C5_5
 N2_6, C1_6, C2_6, C3_6, C4_6, C5_6
 N2_7, C1_7, C2_7, C3_7, C4_7, C5_7
 N2_8, C1_8, C2_8, C3_8, C4_8, C5_8
 N2_9, C1_9, C2_9, C3_9, C4_9, C5_9
 N2_10, C1_10, C2_10, C3_10, C4_10, C5_10
 N2_11, C1_11, C2_11, C3_11, C4_11, C5_11
 N2_12, C1_12, C2_12, C3_12, C4_12, C5_12
 N2_13, C1_13, C2_13, C3_13, C4_13, C5_13
 N2_14, C1_14, C2_14, C3_14, C4_14, C5_14
 N2_15, C1_15, C2_15, C3_15, C4_15, C5_15
 N2_16, C1_16, C2_16, C3_16, C4_16, C5_16
 N2_17, C1_17, C2_17, C3_17, C4_17, C5_17
 N2_18, C1_18, C2_18, C3_18, C4_18, C5_18
 N2_19, C1_19, C2_19, C3_19, C4_19, C5_19
 N2_20, C1_20, C2_20, C3_20, C4_20, C5_20
 N2_21, C1_21, C2_21, C3_21, C4_21, C5_21
 N2_22, C1_22, C2_22, C3_22, C4_22, C5_22
 N2_23, C1_23, C2_23, C3_23, C4_23, C5_23
 N2_24, C1_24, C2_24, C3_24, C4_24, C5_24
 N2_25, C1_25, C2_25, C3_25, C4_25, C5_25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.004
 P3, N9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, P1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{N2_2, C1_2, C2_2, C3_2, C4_2, C5_2}
{N2_3, C1_3, C2_3, C3_3, C4_3, C5_3}
{N2_4, C1_4, C2_4, C3_4, C4_4, C5_4}
{N2_5, C1_5, C2_5, C3_5, C4_5, C5_5}
{N2_6, C1_6, C2_6, C3_6, C4_6, C5_6}
{N2_7, C1_7, C2_7, C3_7, C4_7, C5_7}
{N2_8, C1_8, C2_8, C3_8, C4_8, C5_8}
{N2_9, C1_9, C2_9, C3_9, C4_9, C5_9}
{N2_10, C1_10, C2_10, C3_10, C4_10, C5_10}
{N2_11, C1_11, C2_11, C3_11, C4_11, C5_11}
{N2_12, C1_12, C2_12, C3_12, C4_12, C5_12}
{N2_13, C1_13, C2_13, C3_13, C4_13, C5_13}
{N2_14, C1_14, C2_14, C3_14, C4_14, C5_14}
{N2_15, C1_15, C2_15, C3_15, C4_15, C5_15}
{N2_16, C1_16, C2_16, C3_16, C4_16, C5_16}
{N2_17, C1_17, C2_17, C3_17, C4_17, C5_17}
{N2_18, C1_18, C2_18, C3_18, C4_18, C5_18}
{N2_19, C1_19, C2_19, C3_19, C4_19, C5_19}
{N2_20, C1_20, C2_20, C3_20, C4_20, C5_20}
{N2_21, C1_21, C2_21, C3_21, C4_21, C5_21}
{N2_22, C1_22, C2_22, C3_22, C4_22, C5_22}
{N2_23, C1_23, C2_23, C3_23, C4_23, C5_23}
{N2_24, C1_24, C2_24, C3_24, C4_24, C5_24}
{N2_25, C1_25, C2_25, C3_25, C4_25, C5_25}
as
{N2_1, C1_1, C2_1, C3_1, C4_1, C5_1} sigma for 1-2: 0.002 1-3: 0.004
6. Others
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(1)
 Sof(N2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates and stretchable bonds:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_checksum              24867
_shelx_hkl_checksum              29570
_olex2_submission_special_instructions 'No special instructions were received'