# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_mo_1203_2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2blrzp
_database_code_depnum_ccdc_archive 'CCDC 2162993'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C13 H14 N)'
_chemical_formula_sum            'C26 H28 Br4 Mn N2'
_chemical_formula_weight         743.08
_chemical_absolute_configuration ?
_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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.3674(4)
_cell_length_b                   8.5704(4)
_cell_length_c                   10.6100(5)
_cell_angle_alpha                87.103(2)
_cell_angle_beta                 67.081(2)
_cell_angle_gamma                86.628(2)
_cell_volume                     699.27(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7660
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.401
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0717 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.3804. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16228
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5095
_reflns_number_total             5619
_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         0.708
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.043(13)
_refine_ls_extinction_coef       .
_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     289
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.957(13)
 0.043(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
3.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_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
Br1 Br 0.48729(7) 0.23763(7) 1.10468(6) 0.04798(17) Uani 1 1 d . . . . .
Br2 Br -0.00394(8) 0.26079(7) 1.11803(7) 0.05031(18) Uani 1 1 d . . . . .
Br3 Br 0.35671(9) 0.06469(8) 0.78791(7) 0.05618(19) Uani 1 1 d . . . . .
Br4 Br 0.37162(9) 0.51620(7) 0.81947(7) 0.0572(2) Uani 1 1 d . . . . .
Mn1 Mn 0.31207(12) 0.26440(11) 0.96114(10) 0.0419(2) Uani 1 1 d . . . . .
N1 N 0.3038(6) 0.4568(6) 0.5462(5) 0.0388(11) Uani 1 1 d . . . . .
H1 H 0.3044 0.4732 0.6386 0.047 Uiso 1 1 calc R . . . .
N2 N 0.9849(8) 0.8613(8) 0.1234(7) 0.0597(16) Uani 1 1 d . . . . .
H2 H 0.9918 0.9772 0.1080 0.072 Uiso 1 1 calc R . . . .
C1 C 0.4629(8) 0.3541(8) 0.4724(7) 0.0480(15) Uani 1 1 d . . . . .
H1A H 0.4602 0.2579 0.5270 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.5675 0.4099 0.4592 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.4643 0.3279 0.3831 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.1389(7) 0.3770(7) 0.5710(6) 0.0383(12) Uani 1 1 d . . . . .
C3 C 0.0234(8) 0.3571(7) 0.7050(6) 0.0435(13) Uani 1 1 d . . . . .
H3 H 0.0492 0.3898 0.7789 0.052 Uiso 1 1 calc R . . . .
C4 C -0.1325(8) 0.2873(8) 0.7282(7) 0.0483(15) Uani 1 1 d . . . . .
H4 H -0.2158 0.2751 0.8191 0.058 Uiso 1 1 calc R . . . .
C5 C -0.1665(8) 0.2365(8) 0.6220(8) 0.0520(16) Uani 1 1 d . . . . .
H5 H -0.2726 0.1880 0.6394 0.062 Uiso 1 1 calc R . . . .
C6 C -0.0474(9) 0.2549(8) 0.4887(8) 0.0529(16) Uani 1 1 d . . . . .
H6 H -0.0719 0.2183 0.4153 0.063 Uiso 1 1 calc R . . . .
C7 C 0.1067(8) 0.3261(7) 0.4616(7) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.1886 0.3399 0.3703 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3014(8) 0.6158(7) 0.4831(7) 0.0421(13) Uani 1 1 d . . . . .
C9 C 0.1999(9) 0.7290(8) 0.5698(8) 0.0511(15) Uani 1 1 d . . . . .
H9 H 0.1382 0.7044 0.6642 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1886(11) 0.8797(9) 0.5181(9) 0.0619(19) Uani 1 1 d . . . . .
H10 H 0.1155 0.9584 0.5754 0.074 Uiso 1 1 calc R . . . .
C11 C 0.2865(11) 0.9128(9) 0.3804(9) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.2814 1.0156 0.3439 0.076 Uiso 1 1 calc R . . . .
C12 C 0.3915(9) 0.7977(9) 0.2960(8) 0.0526(16) Uani 1 1 d . . . . .
H12 H 0.4585 0.8224 0.2025 0.063 Uiso 1 1 calc R . . . .
C13 C 0.3989(9) 0.6473(8) 0.3472(7) 0.0484(15) Uani 1 1 d . . . . .
H13 H 0.4696 0.5676 0.2898 0.058 Uiso 1 1 calc R . . . .
C14 C 1.1653(9) 0.8002(11) 0.0733(9) 0.069(2) Uani 1 1 d . . . . .
H14A H 1.2231 0.8391 0.1293 0.104 Uiso 1 1 calc GR . . . .
H14B H 1.2260 0.8349 -0.0222 0.104 Uiso 1 1 calc GR . . . .
H14C H 1.1675 0.6857 0.0793 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.8787(10) 0.8367(10) 0.2740(8) 0.0590(19) Uani 1 1 d . . . . .
C16 C 0.9167(11) 0.7054(13) 0.3456(9) 0.078(3) Uani 1 1 d . . . . .
H16 H 1.0104 0.6336 0.3007 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8128(11) 0.6850(11) 0.4833(9) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.8350 0.6002 0.5362 0.084 Uiso 1 1 calc R . . . .
C18 C 0.6759(11) 0.7919(9) 0.5412(8) 0.0581(18) Uani 1 1 d . . . . .
H18 H 0.6040 0.7808 0.6356 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6424(12) 0.9116(9) 0.4660(9) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.5464 0.9822 0.5084 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7435(11) 0.9331(10) 0.3305(8) 0.0607(19) Uani 1 1 d . . . . .
H20 H 0.7169 1.0160 0.2780 0.073 Uiso 1 1 calc R . . . .
C21 C 0.8934(6) 0.8107(6) 0.0409(5) 0.0538(17) Uani 1 1 d . . . . .
C22 C 0.8571(6) 0.9210(5) -0.0460(5) 0.0544(17) Uani 1 1 d G . . . .
H22 H 0.8969 1.0240 -0.0540 0.065 Uiso 1 1 calc R . . . .
C23 C 0.7625(7) 0.8806(6) -0.1211(5) 0.069(2) Uani 1 1 d G . . . .
H23 H 0.7377 0.9560 -0.1805 0.083 Uiso 1 1 calc R . . . .
C24 C 0.7042(8) 0.7299(7) -0.1093(6) 0.089(3) Uani 1 1 d G . . . .
H24 H 0.6396 0.7023 -0.1607 0.107 Uiso 1 1 calc R . . . .
C25 C 0.7405(9) 0.6196(5) -0.0224(6) 0.095(4) Uani 1 1 d G . . . .
H25 H 0.7007 0.5166 -0.0144 0.113 Uiso 1 1 calc R . . . .
C26 C 0.8351(8) 0.6600(5) 0.0527(5) 0.069(2) Uani 1 1 d G . . . .
H26 H 0.8599 0.5846 0.1120 0.082 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 Mn1 2.4872(11) . ?
Br2 Mn1 2.5179(11) . ?
Br3 Mn1 2.4810(11) . ?
Br4 Mn1 2.5258(11) . ?
N1 H1 1.0000 . ?
N1 C1 1.510(8) . ?
N1 C2 1.501(8) . ?
N1 C8 1.490(8) . ?
N2 H2 1.0000 . ?
N2 C14 1.465(10) . ?
N2 C15 1.506(10) . ?
N2 C21 1.463(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(9) . ?
C2 C7 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(10) . ?
C8 C13 1.374(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(10) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.415(12) . ?
C15 C20 1.317(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 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
Br1 Mn1 Br2 108.05(4) . . ?
Br1 Mn1 Br4 111.02(4) . . ?
Br2 Mn1 Br4 109.93(4) . . ?
Br3 Mn1 Br1 118.56(4) . . ?
Br3 Mn1 Br2 106.13(4) . . ?
Br3 Mn1 Br4 102.85(4) . . ?
C1 N1 H1 106.0 . . ?
C2 N1 H1 106.0 . . ?
C2 N1 C1 112.0(5) . . ?
C8 N1 H1 106.0 . . ?
C8 N1 C1 115.3(5) . . ?
C8 N1 C2 110.7(4) . . ?
C14 N2 H2 105.4 . . ?
C14 N2 C15 116.5(6) . . ?
C15 N2 H2 105.4 . . ?
C21 N2 H2 105.4 . . ?
C21 N2 C14 111.9(6) . . ?
C21 N2 C15 111.1(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 117.7(5) . . ?
C3 C2 C7 122.2(5) . . ?
C7 C2 N1 120.1(5) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.9(6) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.3(6) . . ?
C6 C7 H7 120.9 . . ?
C9 C8 N1 116.0(6) . . ?
C13 C8 N1 121.6(6) . . ?
C13 C8 C9 122.4(6) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.4(7) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 119.8(7) . . ?
C20 C15 N2 117.3(7) . . ?
C20 C15 C16 122.7(7) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 117.9(8) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(8) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(8) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 118.6(8) . . ?
C15 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 N2 117.9(4) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N2 122.0(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.957(13)
2 0.043(13)

####################################################################### 
# 
# 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_1123_10_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2bls0r
_database_code_depnum_ccdc_archive 'CCDC 2162994'
loop_
_audit_author_name
_audit_author_address
'Jiawei Lin'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C19 H18 P)'
_chemical_formula_sum            'C38 H36 Br4 Mn P2'
_chemical_formula_weight         929.19
_chemical_absolute_configuration ?
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7629(6)
_cell_length_b                   12.4204(6)
_cell_length_c                   16.5351(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.027(2)
_cell_angle_gamma                90
_cell_volume                     1936.47(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1148 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.2935. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0644
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22338
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6283
_reflns_number_total             7870
_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         0.320
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      0.910
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), 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), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_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
Br1 Br 0.70087(6) 0.49936(4) 0.71903(4) 0.04371(16) Uani 1 1 d . . . . .
Br2 Br 1.10797(7) 0.42176(4) 0.85776(4) 0.04434(16) Uani 1 1 d . . . . .
Br3 Br 1.04199(7) 0.52698(5) 0.61960(4) 0.04738(16) Uani 1 1 d . . . . .
Br4 Br 0.98721(8) 0.74045(4) 0.79327(4) 0.05171(19) Uani 1 1 d . . . . .
Mn1 Mn 0.95870(9) 0.54641(6) 0.74907(5) 0.0363(2) Uani 1 1 d . . . . .
P1 P 0.36217(16) 0.71919(11) 0.51834(9) 0.0356(4) Uani 1 1 d . . . . .
P2 P 0.49397(17) 0.18217(11) 0.06959(9) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.3854(7) 0.6146(4) 0.5943(4) 0.0464(16) Uani 1 1 d . . . . .
H1A H 0.4360 0.5543 0.5769 0.070 Uiso 1 1 calc GR . . . .
H1B H 0.2925 0.5900 0.5991 0.070 Uiso 1 1 calc GR . . . .
H1C H 0.4406 0.6419 0.6486 0.070 Uiso 1 1 calc GR . . . .
C2 C 0.2470(6) 0.6725(4) 0.4216(4) 0.0378(14) Uani 1 1 d . . . . .
C3 C 0.2611(7) 0.5681(4) 0.3951(4) 0.0463(16) Uani 1 1 d . . . . .
H3 H 0.3286 0.5208 0.4290 0.056 Uiso 1 1 calc R . . . .
C4 C 0.1762(7) 0.5334(6) 0.3191(4) 0.0552(17) Uani 1 1 d . . . . .
H4 H 0.1839 0.4617 0.3007 0.066 Uiso 1 1 calc R . . . .
C5 C 0.0810(8) 0.6031(6) 0.2707(4) 0.0562(19) Uani 1 1 d . . . . .
H5 H 0.0248 0.5795 0.2179 0.067 Uiso 1 1 calc R . . . .
C6 C 0.0644(8) 0.7070(5) 0.2965(4) 0.0575(19) Uani 1 1 d . . . . .
H6 H -0.0039 0.7535 0.2623 0.069 Uiso 1 1 calc R . . . .
C7 C 0.1479(6) 0.7427(5) 0.3723(4) 0.0429(15) Uani 1 1 d . . . . .
H7 H 0.1381 0.8140 0.3908 0.051 Uiso 1 1 calc R . . . .
C8 C 0.5300(6) 0.7556(4) 0.5015(4) 0.0357(14) Uani 1 1 d . . . . .
C9 C 0.5421(7) 0.7928(4) 0.4240(4) 0.0397(14) Uani 1 1 d . . . . .
H9 H 0.4600 0.7962 0.3782 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6700(7) 0.8243(5) 0.4130(4) 0.0435(15) Uani 1 1 d . . . . .
H10 H 0.6760 0.8503 0.3600 0.052 Uiso 1 1 calc R . . . .
C11 C 0.7906(7) 0.8188(4) 0.4786(4) 0.0439(15) Uani 1 1 d . . . . .
H11 H 0.8794 0.8411 0.4710 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7811(7) 0.7801(4) 0.5563(4) 0.0433(16) Uani 1 1 d . . . . .
H12 H 0.8641 0.7746 0.6013 0.052 Uiso 1 1 calc R . . . .
C13 C 0.6518(6) 0.7497(4) 0.5680(4) 0.0385(14) Uani 1 1 d . . . . .
H13 H 0.6455 0.7249 0.6213 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2869(6) 0.8347(4) 0.5566(3) 0.0343(13) Uani 1 1 d . . . . .
C15 C 0.3190(6) 0.9377(4) 0.5328(3) 0.0406(14) Uani 1 1 d . . . . .
H15 H 0.3804 0.9468 0.4971 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2599(6) 1.0262(5) 0.5619(4) 0.0463(15) Uani 1 1 d . . . . .
H16 H 0.2808 1.0966 0.5461 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1712(6) 1.0129(5) 0.6136(4) 0.0458(15) Uani 1 1 d . . . . .
H17 H 0.1314 1.0742 0.6333 0.055 Uiso 1 1 calc R . . . .
C18 C 0.1397(6) 0.9118(5) 0.6368(4) 0.0438(15) Uani 1 1 d . . . . .
H18 H 0.0791 0.9034 0.6730 0.053 Uiso 1 1 calc R . . . .
C19 C 0.1957(6) 0.8222(4) 0.6077(3) 0.0385(14) Uani 1 1 d . . . . .
H19 H 0.1719 0.7521 0.6227 0.046 Uiso 1 1 calc R . . . .
C20 C 0.6006(7) 0.0998(4) 0.1505(4) 0.0459(16) Uani 1 1 d . . . . .
H20A H 0.5460 0.0800 0.1903 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.6856 0.1398 0.1798 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.6288 0.0344 0.1257 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.3410(6) 0.1074(4) 0.0166(4) 0.0367(14) Uani 1 1 d . . . . .
C22 C 0.2229(7) 0.1035(4) 0.0489(4) 0.0421(15) Uani 1 1 d . . . . .
H22 H 0.2201 0.1454 0.0965 0.051 Uiso 1 1 calc R . . . .
C23 C 0.1089(6) 0.0379(5) 0.0107(4) 0.0461(15) Uani 1 1 d . . . . .
H23 H 0.0276 0.0355 0.0322 0.055 Uiso 1 1 calc R . . . .
C24 C 0.1131(7) -0.0233(4) -0.0576(4) 0.0464(16) Uani 1 1 d . . . . .
H24 H 0.0350 -0.0681 -0.0831 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2299(7) -0.0201(5) -0.0893(4) 0.0475(16) Uani 1 1 d . . . . .
H25 H 0.2323 -0.0634 -0.1363 0.057 Uiso 1 1 calc R . . . .
C26 C 0.3436(7) 0.0453(5) -0.0536(4) 0.0463(15) Uani 1 1 d . . . . .
H26 H 0.4232 0.0482 -0.0766 0.056 Uiso 1 1 calc R . . . .
C27 C 0.4427(6) 0.3015(4) 0.1156(3) 0.0367(14) Uani 1 1 d . . . . .
C28 C 0.5233(7) 0.3392(5) 0.1914(4) 0.0471(16) Uani 1 1 d . . . . .
H28 H 0.6027 0.2989 0.2218 0.057 Uiso 1 1 calc R . . . .
C29 C 0.4890(7) 0.4358(5) 0.2234(4) 0.0542(17) Uani 1 1 d . . . . .
H29 H 0.5437 0.4607 0.2762 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3759(7) 0.4955(5) 0.1788(4) 0.0482(15) Uani 1 1 d . . . . .
H30 H 0.3541 0.5627 0.1999 0.058 Uiso 1 1 calc R . . . .
C31 C 0.2940(7) 0.4573(4) 0.1030(4) 0.0461(16) Uani 1 1 d . . . . .
H31 H 0.2149 0.4980 0.0726 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3260(6) 0.3609(4) 0.0714(4) 0.0409(15) Uani 1 1 d . . . . .
H32 H 0.2689 0.3348 0.0196 0.049 Uiso 1 1 calc R . . . .
C33 C 0.5902(6) 0.2205(4) -0.0043(3) 0.0377(14) Uani 1 1 d . . . . .
C34 C 0.7350(7) 0.2011(4) 0.0103(4) 0.0421(15) Uani 1 1 d . . . . .
H34 H 0.7841 0.1632 0.0592 0.050 Uiso 1 1 calc R . . . .
C35 C 0.8069(7) 0.2367(5) -0.0458(4) 0.0480(16) Uani 1 1 d . . . . .
H35 H 0.9055 0.2224 -0.0355 0.058 Uiso 1 1 calc R . . . .
C36 C 0.7390(7) 0.2924(4) -0.1162(4) 0.0479(16) Uani 1 1 d . . . . .
H36 H 0.7902 0.3172 -0.1542 0.058 Uiso 1 1 calc R . . . .
C37 C 0.5946(8) 0.3124(5) -0.1316(4) 0.0511(17) Uani 1 1 d . . . . .
H37 H 0.5466 0.3506 -0.1805 0.061 Uiso 1 1 calc R . . . .
C38 C 0.5203(7) 0.2766(5) -0.0757(4) 0.0480(16) Uani 1 1 d . . . . .
H38 H 0.4216 0.2906 -0.0863 0.058 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 Mn1 2.5052(10) . ?
Br2 Mn1 2.5283(10) . ?
Br3 Mn1 2.4911(11) . ?
Br4 Mn1 2.5128(10) . ?
P1 C1 1.780(6) . ?
P1 C2 1.797(6) . ?
P1 C8 1.790(6) . ?
P1 C14 1.800(6) . ?
P2 C20 1.788(5) . ?
P2 C21 1.784(6) . ?
P2 C27 1.795(6) . ?
P2 C33 1.788(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(8) . ?
C2 C7 1.397(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(8) . ?
C8 C13 1.397(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(7) . ?
C14 C19 1.386(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(8) . ?
C21 C26 1.400(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(7) . ?
C27 C32 1.395(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(8) . ?
C33 C38 1.389(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(9) . ?
C38 H38 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
Br1 Mn1 Br2 111.25(4) . . ?
Br1 Mn1 Br4 108.13(4) . . ?
Br3 Mn1 Br1 110.00(4) . . ?
Br3 Mn1 Br2 107.16(4) . . ?
Br3 Mn1 Br4 107.86(4) . . ?
Br4 Mn1 Br2 112.37(4) . . ?
C1 P1 C2 109.2(3) . . ?
C1 P1 C8 109.8(3) . . ?
C1 P1 C14 108.8(3) . . ?
C2 P1 C14 110.6(3) . . ?
C8 P1 C2 109.2(3) . . ?
C8 P1 C14 109.1(3) . . ?
C20 P2 C27 109.2(3) . . ?
C21 P2 C20 108.7(3) . . ?
C21 P2 C27 110.4(3) . . ?
C21 P2 C33 108.9(3) . . ?
C33 P2 C20 110.9(3) . . ?
C33 P2 C27 108.9(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 P1 119.5(5) . . ?
C3 C2 C7 120.6(5) . . ?
C7 C2 P1 119.8(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.1(6) . . ?
C6 C7 H7 120.4 . . ?
C9 C8 P1 121.7(4) . . ?
C9 C8 C13 118.9(5) . . ?
C13 C8 P1 119.4(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P1 119.2(5) . . ?
C19 C14 P1 120.7(4) . . ?
C19 C14 C15 120.1(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 120.1(5) . . ?
C22 C21 C26 119.6(5) . . ?
C26 C21 P2 120.1(5) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 P2 120.6(4) . . ?
C28 C27 C32 119.5(5) . . ?
C32 C27 P2 119.6(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(6) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(6) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P2 121.6(4) . . ?
C38 C33 P2 119.1(5) . . ?
C38 C33 C34 119.2(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(6) . . ?
C37 C38 H38 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
