# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_akh1_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2379897'
loop_
_audit_author_name
_audit_author_address
'Anton Dmitrienko'
;University of Windsor
Canada
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
'andrey.khalimon@nu.edu.kz '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Br2 Fe N P'
_chemical_formula_sum            'C25 H22 Br2 Fe N P'
_chemical_formula_weight         583.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2487(2)
_cell_length_b                   15.9203(2)
_cell_length_c                   15.9733(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2351.94(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      2.545
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0829 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method 
'from DCM by slow evaporation at the room temperature.'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61387
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.545
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5454
_reflns_number_total             5855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2249 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+0.4199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.23151(3) 0.73821(2) 0.45274(2) 0.03332(7) Uani 1 1 d . U . . .
Br2 Br 0.16824(3) 0.49345(2) 0.38971(2) 0.04388(9) Uani 1 1 d . U . . .
Fe1 Fe 0.31552(4) 0.61474(2) 0.38408(2) 0.02258(8) Uani 1 1 d . U . . .
P1 P 0.42482(7) 0.64492(4) 0.24723(4) 0.02345(13) Uani 1 1 d . U . . .
N1 N 0.5304(2) 0.59920(13) 0.43652(13) 0.0237(4) Uani 1 1 d . U . . .
H1 H 0.552(3) 0.6494(18) 0.4535(19) 0.037(8) Uiso 1 1 d . . . . .
C1 C 0.6465(3) 0.57547(16) 0.37540(16) 0.0268(5) Uani 1 1 d . U . . .
H1A H 0.609733 0.530839 0.337879 0.032 Uiso 1 1 calc R . . . .
H1B H 0.730411 0.552521 0.406386 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6955(3) 0.64950(15) 0.32323(15) 0.0250(5) Uani 1 1 d . U . . .
C3 C 0.6057(3) 0.68795(15) 0.26357(15) 0.0256(5) Uani 1 1 d . U . . .
C4 C 0.6602(3) 0.75353(16) 0.21521(16) 0.0326(6) Uani 1 1 d . U . . .
H4 H 0.599198 0.780701 0.175754 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8027(3) 0.77966(16) 0.22400(19) 0.0368(6) Uani 1 1 d . U . . .
H5 H 0.839163 0.823658 0.189833 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8910(3) 0.74182(18) 0.28219(18) 0.0366(6) Uani 1 1 d . U . . .
H6 H 0.988432 0.759662 0.288161 0.044 Uiso 1 1 calc R . . . .
C7 C 0.8375(3) 0.67747(17) 0.33226(17) 0.0307(6) Uani 1 1 d . U . . .
H7 H 0.898374 0.652290 0.373058 0.037 Uiso 1 1 calc R . . . .
C8 C 0.5221(3) 0.54369(15) 0.50877(16) 0.0259(5) Uani 1 1 d . U . . .
C9 C 0.5354(3) 0.45761(17) 0.4999(2) 0.0365(7) Uani 1 1 d . U . . .
H9 H 0.547966 0.433199 0.446086 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5299(3) 0.4073(2) 0.5713(2) 0.0499(9) Uani 1 1 d . U . . .
H10 H 0.539585 0.348103 0.566109 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5106(4) 0.4422(2) 0.6486(2) 0.0529(9) Uani 1 1 d . U . . .
H11 H 0.507152 0.407348 0.696842 0.064 Uiso 1 1 calc R . . . .
C12 C 0.4962(4) 0.5288(2) 0.6568(2) 0.0487(8) Uani 1 1 d . U . . .
H12 H 0.482971 0.553217 0.710582 0.058 Uiso 1 1 calc R . . . .
C13 C 0.5010(3) 0.5787(2) 0.58701(18) 0.0359(7) Uani 1 1 d . U . . .
H13 H 0.489796 0.637792 0.592391 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3327(3) 0.71987(16) 0.17956(16) 0.0304(5) Uani 1 1 d . U . . .
C15 C 0.2852(3) 0.79533(18) 0.2144(2) 0.0410(7) Uani 1 1 d . U . . .
H15 H 0.305886 0.807916 0.271299 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2079(4) 0.8520(2) 0.1659(2) 0.0535(9) Uani 1 1 d . U . . .
H16 H 0.176177 0.903424 0.189894 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1766(4) 0.8346(2) 0.0838(3) 0.0612(10) Uani 1 1 d . U . . .
H17 H 0.122381 0.873427 0.051440 0.073 Uiso 1 1 calc R . . . .
C18 C 0.2241(4) 0.7604(2) 0.0482(2) 0.0615(9) Uani 1 1 d . U . . .
H18 H 0.203743 0.748760 -0.008908 0.074 Uiso 1 1 calc R . . . .
C19 C 0.3021(4) 0.7024(2) 0.09607(19) 0.0444(7) Uani 1 1 d . U . . .
H19 H 0.334113 0.651208 0.071651 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4610(3) 0.55322(15) 0.18307(16) 0.0243(5) Uani 1 1 d . U . . .
C21 C 0.3610(3) 0.48863(18) 0.18107(18) 0.0377(7) Uani 1 1 d . U . . .
H21 H 0.276172 0.492060 0.214475 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3835(4) 0.41901(19) 0.13073(18) 0.0409(7) Uani 1 1 d . U . . .
H22 H 0.312668 0.375839 0.128683 0.049 Uiso 1 1 calc R . . . .
C23 C 0.5066(3) 0.41184(19) 0.08400(19) 0.0383(7) Uani 1 1 d . U . . .
H23 H 0.521898 0.363860 0.049770 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6080(3) 0.4748(2) 0.0871(2) 0.0560(10) Uani 1 1 d . U . . .
H24 H 0.694560 0.469737 0.055481 0.067 Uiso 1 1 calc R . . . .
C25 C 0.5854(3) 0.5455(2) 0.1356(2) 0.0468(8) Uani 1 1 d . U . . .
H25 H 0.655744 0.588967 0.136401 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3812(4) . ?
Br2 Fe1 2.3648(4) . ?
Fe1 P1 2.4558(7) . ?
Fe1 N1 2.171(2) . ?
P1 C3 1.826(3) . ?
P1 C14 1.822(3) . ?
P1 C20 1.815(2) . ?
N1 C1 1.500(3) . ?
N1 C8 1.456(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.404(4) . ?
C2 C7 1.394(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.389(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.391(4) . ?
C8 C9 1.383(4) . ?
C8 C13 1.382(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.366(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.370(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.391(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.371(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.399(4) . ?
C20 C21 1.383(4) . ?
C20 C25 1.384(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.366(4) . ?
C23 C24 1.373(5) . ?
C24 C25 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Fe1 P1 112.50(2) . . ?
Br2 Fe1 Br1 117.941(17) . . ?
Br2 Fe1 P1 115.51(2) . . ?
N1 Fe1 Br1 102.42(6) . . ?
N1 Fe1 Br2 114.81(6) . . ?
N1 Fe1 P1 89.36(6) . . ?
C3 P1 Fe1 108.86(8) . . ?
C14 P1 Fe1 117.63(9) . . ?
C14 P1 C3 105.52(12) . . ?
C20 P1 Fe1 114.90(8) . . ?
C20 P1 C3 102.34(11) . . ?
C20 P1 C14 106.14(12) . . ?
C1 N1 Fe1 115.67(15) . . ?
C8 N1 Fe1 109.07(15) . . ?
C8 N1 C1 113.64(19) . . ?
N1 C1 C2 112.1(2) . . ?
C3 C2 C1 122.5(2) . . ?
C7 C2 C1 118.3(2) . . ?
C7 C2 C3 119.2(2) . . ?
C2 C3 P1 118.35(18) . . ?
C4 C3 P1 122.2(2) . . ?
C4 C3 C2 119.3(2) . . ?
C5 C4 C3 120.8(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C7 120.0(2) . . ?
C6 C7 C2 120.7(3) . . ?
C9 C8 N1 121.0(3) . . ?
C13 C8 N1 118.6(2) . . ?
C13 C8 C9 120.3(3) . . ?
C8 C9 C10 118.8(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C8 120.4(3) . . ?
C15 C14 P1 118.3(2) . . ?
C19 C14 P1 122.2(2) . . ?
C19 C14 C15 119.4(3) . . ?
C16 C15 C14 120.0(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C19 120.2(3) . . ?
C14 C19 C18 119.7(3) . . ?
C21 C20 P1 119.2(2) . . ?
C21 C20 C25 118.5(2) . . ?
C25 C20 P1 122.3(2) . . ?
C20 C21 C22 120.5(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 119.2(3) . . ?
C23 C24 C25 120.7(3) . . ?
C24 C25 C20 120.3(3) . . ?

_olex2_exptl_crystal_mounting_method 
'on a glass microloop covered with perfluoroether oil.'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT911_mo_akh1_2_0m        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflections are behind the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2379985'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/6
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cl2 Co N P'
_chemical_formula_sum            'C27 H24 Cl2 Co N P'
_chemical_formula_weight         523.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1513(5)
_cell_length_b                   12.9619(7)
_cell_length_c                   20.7392(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.0577(11)
_cell_angle_gamma                90
_cell_volume                     2458.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.764
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4713
_reflns_number_total             6556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5A), C6(H6A), C7(H7A), C10(H10A), C11(H11A), C12(H12A),
 C17(H17A), C18(H18A), C19(H19A), C20(H20A), C21(H21A), C23(H23A), C24(H24A),
 C25(H25A), C26(H26A), C27(H27A)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30337(3) 0.63811(2) 0.25790(2) 0.01744(9) Uani 1 1 d . . . . .
P1 P 0.37504(6) 0.59957(4) 0.36419(3) 0.01642(12) Uani 1 1 d . . . . .
Cl1 Cl 0.48255(7) 0.71627(4) 0.20778(3) 0.02486(13) Uani 1 1 d . . . . .
Cl2 Cl 0.09287(7) 0.72199(5) 0.25155(3) 0.03080(15) Uani 1 1 d . . . . .
N1 N 0.2921(2) 0.48545(14) 0.23401(9) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.2792(2) 0.48128(17) 0.38603(11) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.2453(2) 0.40366(17) 0.33971(10) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.1763(2) 0.31290(19) 0.35961(11) 0.0245(5) Uani 1 1 d . . . . .
H3A H 0.1598 0.2586 0.3295 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1320(3) 0.3011(2) 0.42219(12) 0.0298(6) Uani 1 1 d . . . . .
H4A H 0.0830 0.2399 0.4344 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1591(3) 0.3782(2) 0.46676(12) 0.0308(6) Uani 1 1 d . . . . .
H5A H 0.1269 0.3709 0.5096 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2338(3) 0.4671(2) 0.44898(11) 0.0240(5) Uani 1 1 d . . . . .
H6A H 0.2541 0.5190 0.4804 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2698(2) 0.40646(17) 0.27026(10) 0.0179(4) Uani 1 1 d . . . . .
H7A H 0.2693 0.3414 0.2491 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3008(3) 0.46286(17) 0.16550(11) 0.0213(5) Uani 1 1 d . . . . .
C9 C 0.1708(3) 0.45853(19) 0.12808(11) 0.0250(5) Uani 1 1 d . . . . .
C10 C 0.1833(3) 0.4371(2) 0.06222(12) 0.0316(6) Uani 1 1 d . . . . .
H10A H 0.0974 0.4330 0.0353 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3176(3) 0.4220(2) 0.03579(12) 0.0337(6) Uani 1 1 d . . . . .
H11A H 0.3232 0.4078 -0.0090 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4441(3) 0.42731(18) 0.07400(12) 0.0276(5) Uani 1 1 d . . . . .
H12A H 0.5360 0.4169 0.0551 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4389(3) 0.44774(17) 0.14008(11) 0.0217(5) Uani 1 1 d . . . . .
C14 C 0.0235(3) 0.4744(2) 0.15646(13) 0.0343(6) Uani 1 1 d . . . . .
H14A H -0.0509 0.4816 0.1216 0.051 Uiso 1 1 calc R U . . .
H14B H 0.0256 0.5370 0.1830 0.051 Uiso 1 1 calc R U . . .
H14C H -0.0001 0.4149 0.1833 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5767(3) 0.4499(2) 0.18167(12) 0.0283(5) Uani 1 1 d . . . . .
H15A H 0.5831 0.5156 0.2050 0.043 Uiso 1 1 calc R U . . .
H15B H 0.6615 0.4426 0.1545 0.043 Uiso 1 1 calc R U . . .
H15C H 0.5755 0.3929 0.2127 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5684(2) 0.56842(17) 0.36436(10) 0.0172(4) Uani 1 1 d . . . . .
C17 C 0.6201(3) 0.46819(19) 0.36235(12) 0.0249(5) Uani 1 1 d . . . . .
H17A H 0.5545 0.4118 0.3657 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7691(3) 0.4501(2) 0.35530(13) 0.0316(6) Uani 1 1 d . . . . .
H18A H 0.8049 0.3814 0.3542 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8645(3) 0.5318(2) 0.34998(13) 0.0322(6) Uani 1 1 d . . . . .
H19A H 0.9655 0.5192 0.3445 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8130(3) 0.6326(2) 0.35263(12) 0.0290(5) Uani 1 1 d . . . . .
H20A H 0.8793 0.6887 0.3500 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6659(3) 0.65107(18) 0.35906(11) 0.0228(5) Uani 1 1 d . . . . .
H21A H 0.6306 0.7200 0.3599 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3524(2) 0.68407(17) 0.43261(10) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.2266(3) 0.74540(19) 0.43403(12) 0.0248(5) Uani 1 1 d . . . . .
H23A H 0.1586 0.7462 0.3983 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2024(3) 0.8050(2) 0.48828(12) 0.0309(6) Uani 1 1 d . . . . .
H24A H 0.1167 0.8461 0.4898 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3026(3) 0.8050(2) 0.54037(12) 0.0297(6) Uani 1 1 d . . . . .
H25A H 0.2847 0.8456 0.5774 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4277(3) 0.74621(19) 0.53826(11) 0.0263(5) Uani 1 1 d . . . . .
H26A H 0.4971 0.7474 0.5734 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4525(3) 0.68526(18) 0.48478(11) 0.0227(5) Uani 1 1 d . . . . .
H27A H 0.5382 0.6441 0.4837 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.3313(6) . ?
Co1 Cl1 2.2177(6) . ?
Co1 Cl2 2.2118(7) . ?
Co1 N1 2.0416(19) . ?
P1 C1 1.831(2) . ?
P1 C16 1.815(2) . ?
P1 C22 1.810(2) . ?
N1 C7 1.291(3) . ?
N1 C8 1.456(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.404(3) . ?
C2 C7 1.466(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.396(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.504(4) . ?
C10 H10A 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11A 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12A 0.9500 . ?
C12 C13 1.398(3) . ?
C13 C15 1.503(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.384(3) . ?
C16 C21 1.401(3) . ?
C17 H17A 0.9500 . ?
C17 C18 1.396(3) . ?
C18 H18A 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19A 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20A 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C27 1.392(3) . ?
C23 H23A 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24A 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25A 0.9500 . ?
C25 C26 1.377(4) . ?
C26 H26A 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 P1 110.70(2) . . ?
Cl2 Co1 P1 112.12(3) . . ?
Cl2 Co1 Cl1 113.87(3) . . ?
N1 Co1 P1 91.82(5) . . ?
N1 Co1 Cl1 111.16(6) . . ?
N1 Co1 Cl2 115.19(6) . . ?
C1 P1 Co1 106.99(7) . . ?
C16 P1 Co1 106.90(7) . . ?
C16 P1 C1 106.79(10) . . ?
C22 P1 Co1 125.11(7) . . ?
C22 P1 C1 104.08(10) . . ?
C22 P1 C16 105.80(10) . . ?
C7 N1 Co1 129.44(16) . . ?
C7 N1 C8 115.11(19) . . ?
C8 N1 Co1 115.32(14) . . ?
C2 C1 P1 121.45(16) . . ?
C6 C1 P1 120.20(17) . . ?
C6 C1 C2 118.3(2) . . ?
C1 C2 C7 127.6(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 113.3(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6A 119.3 . . ?
N1 C7 C2 128.7(2) . . ?
N1 C7 H7A 115.7 . . ?
C2 C7 H7A 115.7 . . ?
C9 C8 N1 118.3(2) . . ?
C9 C8 C13 123.2(2) . . ?
C13 C8 N1 118.5(2) . . ?
C8 C9 C14 122.3(2) . . ?
C10 C9 C8 116.8(2) . . ?
C10 C9 C14 120.9(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 H11A 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 H12A 119.5 . . ?
C11 C12 C13 121.0(2) . . ?
C13 C12 H12A 119.5 . . ?
C8 C13 C15 122.1(2) . . ?
C12 C13 C8 117.3(2) . . ?
C12 C13 C15 120.6(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 122.91(17) . . ?
C17 C16 C21 119.7(2) . . ?
C21 C16 P1 116.96(17) . . ?
C16 C17 H17A 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 C16 120.1(2) . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 P1 118.52(17) . . ?
C27 C22 P1 121.67(17) . . ?
C27 C22 C23 119.7(2) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23A 120.4 . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 H27A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C1 C2 32.46(19) . . . . ?
Co1 P1 C1 C6 -145.62(16) . . . . ?
Co1 P1 C16 C17 -97.13(19) . . . . ?
Co1 P1 C16 C21 75.65(17) . . . . ?
Co1 P1 C22 C23 36.2(2) . . . . ?
Co1 P1 C22 C27 -147.21(17) . . . . ?
Co1 N1 C7 C2 0.3(3) . . . . ?
Co1 N1 C8 C9 -90.4(2) . . . . ?
Co1 N1 C8 C13 88.9(2) . . . . ?
P1 C1 C2 C3 177.73(17) . . . . ?
P1 C1 C2 C7 -4.2(3) . . . . ?
P1 C1 C6 C5 179.27(19) . . . . ?
P1 C16 C17 C18 172.82(19) . . . . ?
P1 C16 C21 C20 -173.77(18) . . . . ?
P1 C22 C23 C24 175.37(19) . . . . ?
P1 C22 C27 C26 -176.08(18) . . . . ?
N1 C8 C9 C10 179.7(2) . . . . ?
N1 C8 C9 C14 -1.2(3) . . . . ?
N1 C8 C13 C12 -179.3(2) . . . . ?
N1 C8 C13 C15 2.5(3) . . . . ?
C1 P1 C16 C17 17.1(2) . . . . ?
C1 P1 C16 C21 -170.10(17) . . . . ?
C1 P1 C22 C23 -86.8(2) . . . . ?
C1 P1 C22 C27 89.8(2) . . . . ?
C1 C2 C3 C4 4.6(3) . . . . ?
C1 C2 C7 N1 -18.9(4) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C3 C2 C7 N1 159.3(2) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C6 C1 C2 C3 -4.1(3) . . . . ?
C6 C1 C2 C7 173.9(2) . . . . ?
C7 N1 C8 C9 85.8(3) . . . . ?
C7 N1 C8 C13 -95.0(3) . . . . ?
C7 C2 C3 C4 -173.8(2) . . . . ?
C8 N1 C7 C2 -175.2(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C9 C8 C13 C15 -178.3(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C11 C12 C13 C15 178.0(2) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C13 C8 C9 C14 179.6(2) . . . . ?
C14 C9 C10 C11 -179.7(2) . . . . ?
C16 P1 C1 C2 -81.72(19) . . . . ?
C16 P1 C1 C6 100.20(19) . . . . ?
C16 P1 C22 C23 160.83(19) . . . . ?
C16 P1 C22 C27 -22.6(2) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C16 C21 C20 -0.8(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
C22 P1 C1 C2 166.63(18) . . . . ?
C22 P1 C1 C6 -11.5(2) . . . . ?
C22 P1 C16 C17 127.6(2) . . . . ?
C22 P1 C16 C21 -59.65(19) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C22 C27 C26 0.5(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C22 0.9(4) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_copnh_0ma
_database_code_depnum_ccdc_archive 'CCDC 2380140'
loop_
_audit_author_name
_audit_author_address
'Aishabibi Kassymbek'
;Nazarbayev University
Kazakhstan
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2024-08-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Cl2 Co N P'
_chemical_formula_sum            'C25 H22 Cl2 Co N P'
_chemical_formula_weight         497.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6014(6)
_cell_length_b                   9.3220(4)
_cell_length_c                   18.8813(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.0510(10)
_cell_angle_gamma                90
_cell_volume                     2288.77(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    199.00
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Krause,
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      199.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  D8
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4247
_reflns_number_total             4661
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SAINT
_computing_data_collection       Bruker
_computing_data_reduction        SAINT
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43810(2) 0.51529(2) 0.63603(2) 0.02661(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48924(3) 0.57101(5) 0.75402(2) 0.04361(11) Uani 1 1 d . . . . .
Cl2 Cl 0.50539(3) 0.32855(5) 0.59277(2) 0.04110(11) Uani 1 1 d . . . . .
P1 P 0.25676(3) 0.50360(4) 0.59325(2) 0.02536(9) Uani 1 1 d . . . . .
N1 N 0.46030(9) 0.69251(13) 0.57552(6) 0.0275(3) Uani 1 1 d . . . . .
H1 H 0.470433 0.655935 0.528364 0.033 Uiso 1 1 calc R U . . .
C1 C 0.55437(11) 0.76422(17) 0.61617(8) 0.0310(3) Uani 1 1 d . . . . .
C2 C 0.64587(12) 0.6909(2) 0.62483(9) 0.0385(4) Uani 1 1 d . . . . .
H2 H 0.645326 0.598181 0.603852 0.046 Uiso 1 1 calc R U . . .
C3 C 0.73820(13) 0.7536(2) 0.66427(10) 0.0483(5) Uani 1 1 d . . . . .
H3 H 0.800869 0.703451 0.670031 0.058 Uiso 1 1 calc R U . . .
C4 C 0.73993(15) 0.8878(2) 0.69516(10) 0.0525(5) Uani 1 1 d . . . . .
H4 H 0.803388 0.930233 0.722084 0.063 Uiso 1 1 calc R U . . .
C5 C 0.64897(16) 0.9598(2) 0.68666(10) 0.0495(5) Uani 1 1 d . . . . .
H5 H 0.649928 1.052373 0.707910 0.059 Uiso 1 1 calc R U . . .
C6 C 0.55547(14) 0.89883(19) 0.64731(9) 0.0406(4) Uani 1 1 d . . . . .
H6 H 0.492969 0.949190 0.641880 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36531(11) 0.78258(16) 0.55526(8) 0.0312(3) Uani 1 1 d . . . . .
H7A H 0.381636 0.878280 0.538946 0.037 Uiso 1 1 calc R U . . .
H7B H 0.341248 0.796023 0.599475 0.037 Uiso 1 1 calc R U . . .
C8 C 0.28051(11) 0.71477(16) 0.49413(8) 0.0282(3) Uani 1 1 d . . . . .
C9 C 0.25891(12) 0.77444(17) 0.42368(9) 0.0341(3) Uani 1 1 d . . . . .
H9 H 0.298848 0.853130 0.415818 0.041 Uiso 1 1 calc R U . . .
C10 C 0.18069(13) 0.72195(19) 0.36480(9) 0.0390(4) Uani 1 1 d . . . . .
H10 H 0.167987 0.763506 0.317017 0.047 Uiso 1 1 calc R U . . .
C11 C 0.12122(13) 0.60905(19) 0.37573(9) 0.0399(4) Uani 1 1 d . . . . .
H11 H 0.066170 0.574332 0.335810 0.048 Uiso 1 1 calc R U . . .
C12 C 0.14202(12) 0.54655(18) 0.44502(9) 0.0347(3) Uani 1 1 d . . . . .
H12 H 0.101227 0.468272 0.452166 0.042 Uiso 1 1 calc R U . . .
C13 C 0.22197(11) 0.59664(16) 0.50458(8) 0.0273(3) Uani 1 1 d . . . . .
C14 C 0.20357(11) 0.32480(16) 0.57133(8) 0.0282(3) Uani 1 1 d . . . . .
C15 C 0.23998(12) 0.24280(18) 0.52291(9) 0.0364(3) Uani 1 1 d . . . . .
H15 H 0.290463 0.281471 0.502621 0.044 Uiso 1 1 calc R U . . .
C16 C 0.20349(14) 0.10586(18) 0.50407(10) 0.0429(4) Uani 1 1 d . . . . .
H16 H 0.227208 0.051628 0.469739 0.051 Uiso 1 1 calc R U . . .
C17 C 0.13250(16) 0.0476(2) 0.53511(10) 0.0476(4) Uani 1 1 d . . . . .
H17 H 0.108022 -0.047271 0.522682 0.057 Uiso 1 1 calc R U . . .
C18 C 0.09715(15) 0.1269(2) 0.58405(10) 0.0498(5) Uani 1 1 d . . . . .
H18 H 0.048605 0.086198 0.605592 0.060 Uiso 1 1 calc R U . . .
C19 C 0.13198(12) 0.26584(19) 0.60214(9) 0.0378(4) Uani 1 1 d . . . . .
H19 H 0.106798 0.320496 0.635584 0.045 Uiso 1 1 calc R U . . .
C20 C 0.18311(11) 0.58507(16) 0.64859(8) 0.0304(3) Uani 1 1 d . . . . .
C21 C 0.21067(13) 0.5537(2) 0.72390(9) 0.0410(4) Uani 1 1 d . . . . .
H21 H 0.269128 0.495659 0.745643 0.049 Uiso 1 1 calc R U . . .
C22 C 0.15250(14) 0.6076(2) 0.76710(10) 0.0482(5) Uani 1 1 d . . . . .
H22 H 0.170350 0.584593 0.818319 0.058 Uiso 1 1 calc R U . . .
C23 C 0.06907(15) 0.6942(2) 0.73617(11) 0.0497(5) Uani 1 1 d . . . . .
H23 H 0.029695 0.730904 0.766159 0.060 Uiso 1 1 calc R U . . .
C24 C 0.04230(14) 0.7279(2) 0.66184(11) 0.0478(4) Uani 1 1 d . . . . .
H24 H -0.014871 0.788725 0.640829 0.057 Uiso 1 1 calc R U . . .
C25 C 0.09906(12) 0.67283(17) 0.61773(10) 0.0369(3) Uani 1 1 d . . . . .
H25 H 0.080323 0.695271 0.566415 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.1927(4) . ?
Co1 Cl2 2.2301(4) . ?
Co1 P1 2.3621(4) . ?
Co1 N1 2.0805(12) . ?
P1 C13 1.8205(14) . ?
P1 C14 1.8158(15) . ?
P1 C20 1.8127(15) . ?
N1 H1 1.0000 . ?
N1 C1 1.4481(19) . ?
N1 C7 1.4936(18) . ?
C1 C2 1.387(2) . ?
C1 C6 1.384(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.406(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(2) . ?
C14 C15 1.390(2) . ?
C14 C19 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 C25 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 121.003(19) . . ?
Cl1 Co1 P1 110.288(16) . . ?
Cl2 Co1 P1 109.769(17) . . ?
N1 Co1 Cl1 108.42(4) . . ?
N1 Co1 Cl2 106.11(4) . . ?
N1 Co1 P1 98.86(3) . . ?
C13 P1 Co1 104.85(5) . . ?
C14 P1 Co1 115.25(5) . . ?
C14 P1 C13 104.42(7) . . ?
C20 P1 Co1 118.79(5) . . ?
C20 P1 C13 106.97(7) . . ?
C20 P1 C14 105.39(7) . . ?
Co1 N1 H1 107.4 . . ?
C1 N1 Co1 108.87(9) . . ?
C1 N1 H1 107.4 . . ?
C1 N1 C7 116.09(12) . . ?
C7 N1 Co1 109.46(9) . . ?
C7 N1 H1 107.4 . . ?
C2 C1 N1 117.25(14) . . ?
C6 C1 N1 122.79(14) . . ?
C6 C1 C2 119.94(15) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.71(18) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.67(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.40(16) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.85(19) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.43(17) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C8 111.71(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 117.58(14) . . ?
C9 C8 C13 118.53(14) . . ?
C13 C8 C7 123.88(13) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.60(15) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.76(15) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.77(15) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.07(15) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 P1 119.80(11) . . ?
C12 C13 P1 120.84(12) . . ?
C12 C13 C8 119.22(13) . . ?
C15 C14 P1 117.38(11) . . ?
C19 C14 P1 123.39(12) . . ?
C19 C14 C15 119.19(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.57(15) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.93(16) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.02(17) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.37(16) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.88(16) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P1 118.19(12) . . ?
C25 C20 P1 122.10(12) . . ?
C25 C20 C21 119.67(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.75(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.32(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.32(16) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.90(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.02(16) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C13 C8 -34.31(12) . . . . ?
Co1 P1 C13 C12 141.36(11) . . . . ?
Co1 P1 C14 C15 -52.97(13) . . . . ?
Co1 P1 C14 C19 124.87(12) . . . . ?
Co1 P1 C20 C21 -48.80(14) . . . . ?
Co1 P1 C20 C25 133.34(11) . . . . ?
Co1 N1 C1 C2 66.57(14) . . . . ?
Co1 N1 C1 C6 -111.91(14) . . . . ?
Co1 N1 C7 C8 -74.29(13) . . . . ?
P1 C14 C15 C16 179.66(13) . . . . ?
P1 C14 C19 C18 -178.23(14) . . . . ?
P1 C20 C21 C22 -176.36(14) . . . . ?
P1 C20 C25 C24 177.24(13) . . . . ?
N1 C1 C2 C3 -179.01(13) . . . . ?
N1 C1 C6 C5 178.94(15) . . . . ?
N1 C7 C8 C9 -105.68(15) . . . . ?
N1 C7 C8 C13 75.01(17) . . . . ?
C1 N1 C7 C8 162.00(12) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C7 N1 C1 C2 -169.41(13) . . . . ?
C7 N1 C1 C6 12.1(2) . . . . ?
C7 C8 C9 C10 -178.18(13) . . . . ?
C7 C8 C13 P1 -7.32(19) . . . . ?
C7 C8 C13 C12 176.94(13) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C8 C13 P1 173.38(11) . . . . ?
C9 C8 C13 C12 -2.4(2) . . . . ?
C9 C10 C11 C12 -1.8(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 P1 -174.16(12) . . . . ?
C11 C12 C13 C8 1.5(2) . . . . ?
C13 P1 C14 C15 61.47(13) . . . . ?
C13 P1 C14 C19 -120.69(13) . . . . ?
C13 P1 C20 C21 -167.06(12) . . . . ?
C13 P1 C20 C25 15.08(15) . . . . ?
C13 C8 C9 C10 1.2(2) . . . . ?
C14 P1 C13 C8 -155.90(11) . . . . ?
C14 P1 C13 C12 19.77(14) . . . . ?
C14 P1 C20 C21 82.21(13) . . . . ?
C14 P1 C20 C25 -95.65(14) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C14 C19 C18 -0.4(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C19 C14 C15 C16 1.7(2) . . . . ?
C20 P1 C13 C8 92.70(12) . . . . ?
C20 P1 C13 C12 -91.63(13) . . . . ?
C20 P1 C14 C15 174.01(12) . . . . ?
C20 P1 C14 C19 -8.15(15) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C20 -0.6(3) . . . . ?
C25 C20 C21 C22 1.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexanes'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_aco_dcm_hex_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2379898'
loop_
_audit_author_name
_audit_author_address
'Anton Dmitrienko'
;University of Windsor
Canada
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Br Mn N O3 P, 0.5[n-hexane]'
_chemical_formula_sum            'C28 H22 Br Mn N O3 P'
_chemical_formula_weight         586.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8512(2)
_cell_length_b                   11.7945(2)
_cell_length_c                   16.0581(4)
_cell_angle_alpha                75.1920(10)
_cell_angle_beta                 84.2480(10)
_cell_angle_gamma                84.8350(10)
_cell_volume                     1427.16(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.346
_cell_measurement_theta_min      2.613
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1209 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.8491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74201
_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         27.875
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6332
_reflns_number_total             6813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.7128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C24(H24), C12(H12), C18(H18), C19(H19), C13(H13), C6(H6),
 C9(H9), C14(H14), C26(H26), C22(H22), C27(H27), C20(H20), C7(H7), C21(H21),
 C16(H16), C23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.30883(2) 0.48191(2) 0.42091(2) 0.02452(5) Uani 1 1 d . . . . .
Mn1 Mn 0.46952(3) 0.55494(2) 0.27569(2) 0.01832(5) Uani 1 1 d . . . . .
P1 P 0.57658(4) 0.36292(3) 0.27317(2) 0.01757(7) Uani 1 1 d . . . . .
O3 O 0.16838(15) 0.52624(11) 0.18971(7) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.30089(17) 0.79165(11) 0.27217(10) 0.0447(3) Uani 1 1 d . . . . .
O1 O 0.65856(18) 0.66255(12) 0.11088(8) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.67846(14) 0.56899(10) 0.35049(8) 0.0198(2) Uani 1 1 d . . . . .
H1 H 0.631541 0.544309 0.412163 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1777(2) 0.14647(13) 0.33310(11) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.075423 0.139199 0.370532 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7628(2) 0.13282(14) 0.48833(10) 0.0290(3) Uani 1 1 d . . . . .
H8 H 0.747135 0.054365 0.520590 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8707(2) 0.85919(14) 0.26130(12) 0.0342(4) Uani 1 1 d . . . . .
H24 H 0.952053 0.894540 0.216486 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4757(2) 0.16780(14) 0.22398(11) 0.0292(3) Uani 1 1 d . . . . .
H12 H 0.577710 0.174534 0.186359 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8956(2) 0.31477(15) 0.18527(11) 0.0311(3) Uani 1 1 d . . . . .
H18 H 0.939413 0.286759 0.240397 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0025(2) 0.31312(19) 0.11077(14) 0.0449(5) Uani 1 1 d . . . . .
H19 H 1.118991 0.284345 0.115329 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3722(2) 0.07599(15) 0.23032(12) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.403612 0.020393 0.196937 0.043 Uiso 1 1 calc R U . . .
C5 C 0.80860(17) 0.36395(12) 0.39334(9) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.69666(17) 0.29539(12) 0.36689(9) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.37154(19) 0.70190(13) 0.27722(11) 0.0277(3) Uani 1 1 d . . . . .
C28 C 0.71923(18) 0.69032(12) 0.33784(10) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.5873(2) 0.61812(13) 0.17507(10) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.89620(19) 0.31436(13) 0.46679(10) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.972616 0.359802 0.484790 0.030 Uiso 1 1 calc R U . . .
C4 C 0.83696(17) 0.48877(12) 0.34426(10) 0.0224(3) Uani 1 1 d . . . . .
H4A H 0.932390 0.517129 0.367651 0.027 Uiso 1 1 calc R U . . .
H4B H 0.870316 0.491093 0.282762 0.027 Uiso 1 1 calc R U . . .
C9 C 0.67432(19) 0.18042(12) 0.41517(9) 0.0238(3) Uani 1 1 d . . . . .
H9 H 0.597924 0.134250 0.397899 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2239(2) 0.06511(14) 0.28483(12) 0.0315(3) Uani 1 1 d . . . . .
H14 H 0.153797 0.001940 0.289214 0.038 Uiso 1 1 calc R U . . .
C3 C 0.28751(19) 0.53561(13) 0.22266(9) 0.0232(3) Uani 1 1 d . . . . .
C26 C 0.6671(2) 0.87322(14) 0.37954(12) 0.0343(4) Uani 1 1 d . . . . .
H26 H 0.608713 0.918025 0.416431 0.041 Uiso 1 1 calc R U . . .
C17 C 0.72571(19) 0.35708(12) 0.17925(9) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.6642(2) 0.39700(16) 0.09768(11) 0.0370(4) Uani 1 1 d . . . . .
H22 H 0.547994 0.426347 0.092555 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6332(2) 0.75606(13) 0.39181(10) 0.0275(3) Uani 1 1 d . . . . .
H27 H 0.551773 0.721085 0.436751 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9400(3) 0.35290(19) 0.03087(13) 0.0488(5) Uani 1 1 d . . . . .
H20 H 1.013226 0.351983 -0.019820 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8737(2) 0.19960(14) 0.51413(10) 0.0291(3) Uani 1 1 d . . . . .
H7 H 0.934216 0.167132 0.564073 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7703(3) 0.39430(19) 0.02444(12) 0.0505(5) Uani 1 1 d . . . . .
H21 H 0.726523 0.421021 -0.030794 0.061 Uiso 1 1 calc R U . . .
C16 C 0.28032(19) 0.23885(13) 0.32701(10) 0.0251(3) Uani 1 1 d . . . . .
H16 H 0.247707 0.294575 0.360183 0.030 Uiso 1 1 calc R U . . .
C11 C 0.43088(18) 0.25005(12) 0.27244(9) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.8393(2) 0.74148(14) 0.27284(11) 0.0292(3) Uani 1 1 d . . . . .
H23 H 0.899574 0.696641 0.236465 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7849(2) 0.92503(14) 0.31422(12) 0.0348(4) Uani 1 1 d . . . . .
H25 H 0.806762 1.005278 0.305780 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5201(3) . ?
Mn1 P1 2.3525(4) . ?
Mn1 N1 2.1696(12) . ?
Mn1 C2 1.8371(16) . ?
Mn1 C1 1.7972(16) . ?
Mn1 C3 1.7946(15) . ?
P1 C10 1.8233(14) . ?
P1 C17 1.8261(15) . ?
P1 C11 1.8346(14) . ?
O3 C3 1.1466(18) . ?
O2 C2 1.1376(19) . ?
O1 C1 1.145(2) . ?
N1 H1 1.0000 . ?
N1 C28 1.4534(17) . ?
N1 C4 1.5050(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(2) . ?
C15 C16 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(2) . ?
C8 C7 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(2) . ?
C24 C25 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C12 C11 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C17 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(2) . ?
C5 C10 1.4089(19) . ?
C5 C6 1.394(2) . ?
C5 C4 1.5063(19) . ?
C10 C9 1.3961(19) . ?
C28 C27 1.393(2) . ?
C28 C23 1.387(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(2) . ?
C26 C25 1.382(3) . ?
C17 C22 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(2) . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C16 C11 1.394(2) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 Br1 91.466(11) . . ?
N1 Mn1 Br1 84.66(3) . . ?
N1 Mn1 P1 89.66(3) . . ?
C2 Mn1 Br1 87.00(5) . . ?
C2 Mn1 P1 176.18(5) . . ?
C2 Mn1 N1 93.68(6) . . ?
C1 Mn1 Br1 175.06(5) . . ?
C1 Mn1 P1 92.57(5) . . ?
C1 Mn1 N1 92.52(6) . . ?
C1 Mn1 C2 89.15(7) . . ?
C3 Mn1 Br1 90.31(5) . . ?
C3 Mn1 P1 89.28(5) . . ?
C3 Mn1 N1 174.83(6) . . ?
C3 Mn1 C2 87.23(7) . . ?
C3 Mn1 C1 92.58(7) . . ?
C10 P1 Mn1 111.08(5) . . ?
C10 P1 C17 105.43(7) . . ?
C10 P1 C11 102.95(6) . . ?
C17 P1 Mn1 113.30(5) . . ?
C17 P1 C11 101.68(7) . . ?
C11 P1 Mn1 120.81(5) . . ?
Mn1 N1 H1 104.9 . . ?
C28 N1 Mn1 111.78(9) . . ?
C28 N1 H1 104.9 . . ?
C28 N1 C4 111.97(11) . . ?
C4 N1 Mn1 116.99(8) . . ?
C4 N1 H1 104.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.24(15) . . ?
C16 C15 H15 119.9 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.05(14) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.81(15) . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.39(15) . . ?
C11 C12 H12 119.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.28(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.27(18) . . ?
C20 C19 H19 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.37(15) . . ?
C14 C13 H13 119.8 . . ?
C10 C5 C4 121.89(13) . . ?
C6 C5 C10 118.92(13) . . ?
C6 C5 C4 119.20(13) . . ?
C5 C10 P1 118.52(10) . . ?
C9 C10 P1 121.94(11) . . ?
C9 C10 C5 119.47(13) . . ?
O2 C2 Mn1 173.22(15) . . ?
C27 C28 N1 118.65(13) . . ?
C23 C28 N1 121.39(13) . . ?
C23 C28 C27 119.95(13) . . ?
O1 C1 Mn1 177.27(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.13(14) . . ?
C7 C6 H6 119.4 . . ?
N1 C4 C5 111.71(11) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C8 C9 C10 120.63(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.80(14) . . ?
C13 C14 H14 120.1 . . ?
O3 C3 Mn1 177.76(14) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.64(16) . . ?
C18 C17 P1 123.33(12) . . ?
C18 C17 C22 118.76(14) . . ?
C22 C17 P1 117.91(12) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.61(17) . . ?
C21 C22 H22 119.7 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.65(15) . . ?
C26 C27 H27 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.74(17) . . ?
C21 C20 H20 120.1 . . ?
C8 C7 C6 119.80(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C22 C21 C20 120.33(19) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C11 120.29(14) . . ?
C11 C16 H16 119.9 . . ?
C12 C11 P1 120.90(11) . . ?
C12 C11 C16 118.90(13) . . ?
C16 C11 P1 119.93(11) . . ?
C24 C23 H23 120.3 . . ?
C28 C23 C24 119.50(15) . . ?
C28 C23 H23 120.3 . . ?
C24 C25 C26 119.44(15) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C10 C5 -42.01(12) . . . . ?
Mn1 P1 C10 C9 134.77(11) . . . . ?
Mn1 P1 C17 C18 118.19(12) . . . . ?
Mn1 P1 C17 C22 -62.04(13) . . . . ?
Mn1 P1 C11 C12 142.30(11) . . . . ?
Mn1 P1 C11 C16 -43.72(13) . . . . ?
Mn1 N1 C28 C27 89.16(14) . . . . ?
Mn1 N1 C28 C23 -89.91(14) . . . . ?
Mn1 N1 C4 C5 -73.96(13) . . . . ?
P1 C10 C9 C8 -177.48(12) . . . . ?
P1 C17 C22 C21 -179.70(16) . . . . ?
N1 C28 C27 C26 -178.45(14) . . . . ?
N1 C28 C23 C24 178.05(14) . . . . ?
C15 C16 C11 P1 -173.69(12) . . . . ?
C15 C16 C11 C12 0.4(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
C19 C18 C17 P1 -179.85(13) . . . . ?
C19 C18 C17 C22 0.4(2) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C13 C12 C11 P1 173.79(13) . . . . ?
C13 C12 C11 C16 -0.2(2) . . . . ?
C5 C10 C9 C8 -0.7(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C10 P1 C17 C18 -3.49(15) . . . . ?
C10 P1 C17 C22 176.27(13) . . . . ?
C10 P1 C11 C12 -93.16(13) . . . . ?
C10 P1 C11 C16 80.81(12) . . . . ?
C10 C5 C6 C7 -0.5(2) . . . . ?
C10 C5 C4 N1 67.62(17) . . . . ?
C28 N1 C4 C5 155.17(12) . . . . ?
C6 C5 C10 P1 177.69(10) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C6 C5 C4 N1 -112.76(14) . . . . ?
C4 N1 C28 C27 -137.36(14) . . . . ?
C4 N1 C28 C23 43.57(18) . . . . ?
C4 C5 C10 P1 -2.69(18) . . . . ?
C4 C5 C10 C9 -179.56(13) . . . . ?
C4 C5 C6 C7 179.86(13) . . . . ?
C9 C8 C7 C6 0.0(2) . . . . ?
C14 C15 C16 C11 -0.2(2) . . . . ?
C17 P1 C10 C5 81.10(12) . . . . ?
C17 P1 C10 C9 -102.11(12) . . . . ?
C17 P1 C11 C12 15.89(14) . . . . ?
C17 P1 C11 C16 -170.13(12) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C22 C21 C20 -0.6(3) . . . . ?
C27 C28 C23 C24 -1.0(2) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C11 P1 C10 C5 -172.70(11) . . . . ?
C11 P1 C10 C9 4.09(13) . . . . ?
C11 P1 C17 C18 -110.62(13) . . . . ?
C11 P1 C17 C22 69.14(14) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C28 C27 C26 0.6(2) . . . . ?
C25 C24 C23 C28 0.6(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.000 234 45 '1 n-hexane'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT911_mo_aco_dcm_hex_0m_sq 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: reflections were affected by a beamstop.
;
# end Validation Reply Form
