# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wangyuzhao-yw_0630-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2244042'
loop_
_audit_author_name
_audit_author_address
'Lizhi Zhang'
; Shandong University of Technology
China
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-05-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21.3 Br N O2 P'
_chemical_formula_sum            'C26 H21.30 Br N O2 P'
_chemical_formula_weight         490.62
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   5.7965(3)
_cell_length_b                   8.8198(3)
_cell_length_c                   23.4827(7)
_cell_angle_alpha                95.046(3)
_cell_angle_beta                 92.380(3)
_cell_angle_gamma                107.933(4)
_cell_volume                     1134.80(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7407
_cell_measurement_temperature    300.60(10)
_cell_measurement_theta_max      76.6540
_cell_measurement_theta_min      1.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12619
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.591
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.60(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 119.00   0.50    0.05    --   47.45  57.00 120.00  170
  2  ω    108.00 149.00   0.50    0.06    --  107.75  57.00  60.00   82
  3  ω     93.00 173.00   0.50    0.06    --  107.75  57.00 -30.00  160
  4  ω     92.00 120.00   0.50    0.05    --   47.45  37.00-150.00   56
  5  ω     42.00  90.00   0.50    0.05    --   47.45  37.00-150.00   96
  6  ω    -67.00 -30.00   0.50    0.06    -- -100.00  57.00 -60.00   74
  7  ω    -28.00  18.00   0.50    0.05    --  -47.45  19.00  90.00   92
  8  ω    -65.00 -34.00   0.50    0.06    -- -100.00  57.00  60.00   62
  9  ω    -28.00  25.00   0.50    0.05    --  -47.45  19.00   0.00  106
 10  ω    -61.00 -29.00   0.50    0.06    -- -100.00   0.00 -30.00   64
 11  ω   -171.00 -65.00   0.50    0.06    -- -100.00   0.00 -30.00  212
 12  ω     35.00  62.00   0.50    0.06    --  107.75 -57.00-180.00   54
 13  ω     37.00  62.00   0.50    0.06    --  107.75 -57.00-150.00   50
 14  ω     78.00 103.00   0.50    0.06    --  107.75 -77.00   0.00   50
 15  ω     41.00 101.00   0.50    0.06    --  107.75 -77.00  90.00  120
 16  ω     35.00  62.00   0.50    0.06    --  107.75 -57.00 120.00   54
 17  ω     36.00  67.00   0.50    0.06    --  107.75 -77.00   0.00   62
 18  ω     78.00 104.00   0.50    0.06    --  107.75 -99.00-150.00   52
 19  ω     76.00 110.00   0.50    0.06    --  107.75-153.00-169.00   68
 20  ω     36.00  69.00   0.50    0.06    --  107.75 -99.00-120.00   66
 21  ω     64.00 107.00   0.50    0.06    --  107.75-120.00 -10.00   86
 22  ω     79.00 105.00   0.50    0.06    --  107.75 -99.00   0.00   52
 23  ω     45.00  75.00   0.50    0.06    --  107.75 -99.00   0.00   60
 24  ω     29.00  54.00   0.50    0.05    --   47.45-120.00 -10.00   50
 25  ω     70.00  96.00   0.50    0.05    --   47.45-153.00-169.00   52
 26  ω     35.00  63.00   0.50    0.06    --  107.75 -99.00-180.00   56
 27  ω     72.00  98.00   0.50    0.06    --  107.75 -99.00-120.00   52
 28  ω    -87.00 -56.00   0.50    0.05    --  -47.45 120.00  73.00   62
 29  ω    -71.00 -37.00   0.50    0.06    -- -100.00 125.00 150.00   68
 30  ω   -109.00 -74.00   0.50    0.06    -- -100.00 125.00 150.00   70
 31  ω    -93.00 -34.00   0.50    0.06    -- -100.00 120.00  73.00  118
 32  ω    -95.00 -70.00   0.50    0.05    --  -47.45 153.00-128.00   50
 33  ω   -120.00 -38.00   0.50    0.06    -- -100.00 153.00-128.00  164
 34  ω    -52.00 -27.00   0.50    0.05    --  -47.45 120.00  73.00   50
 35  ω   -152.00-126.00   0.50    0.06    -- -100.00 -37.00  60.00   52
 36  ω   -121.00 -88.00   0.50    0.06    -- -100.00 -37.00  60.00   66
 37  ω   -133.00 -96.00   0.50    0.06    -- -100.00-120.00 -10.00   74
 38  ω   -110.00 -83.00   0.50    0.05    --  -47.45-153.00-169.00   54
 39  ω   -172.00 -86.00   0.50    0.06    -- -100.00 -57.00 -90.00  172
 40  ω     61.00 103.00   0.50    0.05    --   47.45 153.00-128.00   84
 41  ω     97.00 123.00   0.50    0.06    --  107.75 153.00-128.00   52
 42  ω     80.00 147.00   0.50    0.06    --  107.75 120.00  73.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0738847000
_diffrn_orient_matrix_UB_12      0.1150365000
_diffrn_orient_matrix_UB_13      0.0556503000
_diffrn_orient_matrix_UB_21      -0.0214761000
_diffrn_orient_matrix_UB_22      -0.1433939000
_diffrn_orient_matrix_UB_23      0.0347382000
_diffrn_orient_matrix_UB_31      0.2692958000
_diffrn_orient_matrix_UB_32      0.0171051000
_diffrn_orient_matrix_UB_33      -0.0075274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3659
_reflns_number_total             4466
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.093
_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)+(0.1372P)²+0.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O2-C10 \\sim O3-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: O2(0.4) O3(0.6) H22(0.7) H22A(0.6) C23(0.6) H23(0.6) C24(0.7)
 H24(0.7) C25(0.7) H25(0.7) C26(0.6) H26(0.6) C27(0.3) H27(0.3) C28(0.3)
 H28(0.3) C29(0.4) H29(0.4) C30(0.4) H30(0.4)
5.a Ternary CH refined with riding coordinates:
 C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C22(H22A),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_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 0.21628(12) 0.24256(9) 0.53567(2) 0.1163(4) Uani 1 1 d . . . . .
P1 P 0.71005(16) 0.47123(10) 0.15866(4) 0.0529(3) Uani 1 1 d . . . . .
O1 O 0.4506(5) 0.4578(3) 0.16432(12) 0.0661(7) Uani 1 1 d . . . . .
O2 O 0.786(2) 0.1747(11) 0.2964(5) 0.075(3) Uani 0.4 1 d D U P A 1
O3 O 0.8958(11) 0.2130(7) 0.3058(3) 0.0650(14) Uani 0.6 1 d D U P A 2
N1 N 1.0638(6) 0.6024(4) 0.32601(15) 0.0649(8) Uani 1 1 d . . . . .
C1 C 0.8471(6) 0.5780(3) 0.29970(14) 0.0488(7) Uani 1 1 d . . . . .
C2 C 0.7202(7) 0.4094(4) 0.27158(14) 0.0507(7) Uani 1 1 d . . . . .
H2 H 0.547441 0.397199 0.264089 0.061 Uiso 1 1 calc R . . . .
C3 C 0.8245(7) 0.3775(4) 0.21435(15) 0.0552(8) Uani 1 1 d . . . . .
H3A H 0.779370 0.262914 0.203550 0.066 Uiso 1 1 calc R . . . .
H3B H 1.000568 0.419767 0.218587 0.066 Uiso 1 1 calc R . . . .
C4 C 0.8989(7) 0.6788(4) 0.16218(14) 0.0534(8) Uani 1 1 d . . . . .
C5 C 1.1379(7) 0.7356(5) 0.18296(18) 0.0631(9) Uani 1 1 d . . . . .
H5 H 1.217075 0.664721 0.194035 0.076 Uiso 1 1 calc R . . . .
C6 C 0.6151(7) 0.2870(4) 0.36673(16) 0.0613(9) Uani 1 1 d . . . . .
C7 C 0.7414(8) 0.6971(4) 0.29543(16) 0.0601(9) Uani 1 1 d . . . . .
H7 H 0.586120 0.674328 0.277835 0.072 Uiso 1 1 calc R . . . .
C8 C 0.7532(8) 0.3726(5) 0.09068(16) 0.0669(10) Uani 1 1 d . . . . .
C9 C 0.7854(8) 0.7860(5) 0.14416(19) 0.0700(10) Uani 1 1 d . . . . .
H9 H 0.623765 0.748327 0.129746 0.084 Uiso 1 1 calc R . . . .
C10 C 0.7421(8) 0.2907(4) 0.31300(17) 0.0662(10) Uani 1 1 d D . . . .
C11 C 0.4342(8) 0.3608(5) 0.37595(18) 0.0690(10) Uani 1 1 d . . . . .
H11 H 0.392716 0.417407 0.347733 0.083 Uiso 1 1 calc R . . . .
C12 C 0.6759(9) 0.2036(5) 0.41006(19) 0.0737(11) Uani 1 1 d . . . . .
H12 H 0.794850 0.154096 0.404581 0.088 Uiso 1 1 calc R . . . .
C13 C 0.3809(10) 0.2654(6) 0.46766(19) 0.0821(13) Uani 1 1 d . . . . .
C14 C 1.1475(11) 1.0040(5) 0.1703(2) 0.0878(15) Uani 1 1 d . . . . .
H14 H 1.230176 1.113421 0.174057 0.105 Uiso 1 1 calc R . . . .
C15 C 0.5635(10) 0.1936(6) 0.4602(2) 0.0850(14) Uani 1 1 d . . . . .
H15 H 0.607629 0.139870 0.489027 0.102 Uiso 1 1 calc R . . . .
C16 C 1.2619(9) 0.8988(5) 0.1875(2) 0.0784(12) Uani 1 1 d . . . . .
H16 H 1.423077 0.937003 0.202283 0.094 Uiso 1 1 calc R . . . .
C17 C 0.3184(9) 0.3505(6) 0.4258(2) 0.0807(12) Uani 1 1 d . . . . .
H17 H 0.199457 0.399839 0.431553 0.097 Uiso 1 1 calc R . . . .
C18 C 0.8716(11) 0.8506(5) 0.3179(2) 0.0832(14) Uani 1 1 d . . . . .
H18 H 0.806151 0.933735 0.314938 0.100 Uiso 1 1 calc R . . . .
C19 C 1.0932(12) 0.8798(5) 0.3440(2) 0.0947(18) Uani 1 1 d . . . . .
H19 H 1.183876 0.983285 0.358840 0.114 Uiso 1 1 calc R . . . .
C20 C 1.1849(9) 0.7536(7) 0.3485(2) 0.0902(15) Uani 1 1 d . . . . .
H20 H 1.336362 0.773795 0.367860 0.108 Uiso 1 1 calc R . . . .
C21 C 0.9102(11) 0.9473(6) 0.1475(3) 0.0877(14) Uani 1 1 d . . . . .
H21 H 0.834403 1.017763 0.134370 0.105 Uiso 1 1 calc R . . . .
C22 C 0.7908(15) 0.2257(11) -0.0156(3) 0.135(3) Uani 1 1 d . . . . .
H22 H 0.805790 0.169604 -0.049937 0.162 Uiso 0.7 1 calc R . P B 1
H22A H 0.774395 0.151908 -0.047522 0.162 Uiso 0.6 1 calc R . P C 2
C23 C 0.9414(17) 0.3240(13) 0.0794(4) 0.079(2) Uani 0.6 1 d . U P D 2
H23 H 1.070021 0.345610 0.107036 0.094 Uiso 0.6 1 calc R . P D 2
C24 C 0.5485(16) 0.2771(12) 0.0588(4) 0.102(2) Uani 0.7 1 d . U P D 1
H24 H 0.395858 0.264871 0.072246 0.122 Uiso 0.7 1 calc R . P D 1
C25 C 0.570(2) 0.1979(14) 0.0058(4) 0.118(3) Uani 0.7 1 d . U P D 1
H25 H 0.433088 0.126471 -0.014555 0.142 Uiso 0.7 1 calc R . P D 1
C26 C 0.951(2) 0.2405(15) 0.0266(5) 0.097(3) Uani 0.6 1 d . U P D 2
H26 H 1.074602 0.194793 0.021592 0.116 Uiso 0.6 1 calc R . P D 2
C27 C 0.612(4) 0.401(3) 0.0434(9) 0.100(5) Uani 0.3 1 d . U P D 2
H27 H 0.510944 0.463669 0.049523 0.120 Uiso 0.3 1 calc R . P D 2
C28 C 0.628(5) 0.336(3) -0.0106(11) 0.120(7) Uani 0.3 1 d . U P D 2
H28 H 0.546366 0.355862 -0.042461 0.144 Uiso 0.3 1 calc R . P D 2
C29 C 0.982(3) 0.414(2) 0.0665(6) 0.087(4) Uani 0.4 1 d . U P D 1
H29 H 1.118490 0.490488 0.085330 0.105 Uiso 0.4 1 calc R . P D 1
C30 C 0.991(3) 0.335(2) 0.0128(7) 0.100(4) Uani 0.4 1 d . U P D 1
H30 H 1.138515 0.357688 -0.004133 0.120 Uiso 0.4 1 calc R . P D 1


_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 C13 1.889(5) . ?
P1 O1 1.485(3) . ?
P1 C3 1.814(3) . ?
P1 C4 1.813(4) . ?
P1 C8 1.814(4) . ?
O2 C10 1.166(9) . ?
O3 C10 1.289(6) . ?
N1 C1 1.323(5) . ?
N1 C20 1.348(6) . ?
C1 C2 1.517(4) . ?
C1 C7 1.378(4) . ?
C2 C3 1.535(5) . ?
C2 C10 1.520(5) . ?
C4 C5 1.372(6) . ?
C4 C9 1.392(5) . ?
C5 C16 1.389(6) . ?
C6 C10 1.485(6) . ?
C6 C11 1.408(6) . ?
C6 C12 1.401(5) . ?
C7 C18 1.375(6) . ?
C8 C23 1.317(10) . ?
C8 C24 1.370(9) . ?
C8 C27 1.44(2) . ?
C8 C29 1.419(14) . ?
C9 C21 1.377(7) . ?
C11 C17 1.370(6) . ?
C12 C15 1.366(7) . ?
C13 C15 1.400(8) . ?
C13 C17 1.389(8) . ?
C14 C16 1.374(7) . ?
C14 C21 1.378(8) . ?
C18 C19 1.339(8) . ?
C19 C20 1.384(9) . ?
C22 C25 1.353(13) . ?
C22 C26 1.300(13) . ?
C22 C28 1.55(3) . ?
C22 C30 1.362(18) . ?
C23 C26 1.397(13) . ?
C24 C25 1.401(12) . ?
C27 C28 1.36(3) . ?
C29 C30 1.40(2) . ?

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
O1 P1 C3 111.43(17) . . ?
O1 P1 C4 111.48(16) . . ?
O1 P1 C8 111.51(18) . . ?
C3 P1 C8 106.72(17) . . ?
C4 P1 C3 108.44(17) . . ?
C4 P1 C8 107.03(18) . . ?
C1 N1 C20 116.8(4) . . ?
N1 C1 C2 116.1(3) . . ?
N1 C1 C7 123.4(3) . . ?
C7 C1 C2 120.4(3) . . ?
C1 C2 C3 111.6(3) . . ?
C1 C2 C10 108.8(3) . . ?
C10 C2 C3 111.3(3) . . ?
C2 C3 P1 110.5(2) . . ?
C5 C4 P1 124.7(3) . . ?
C5 C4 C9 119.1(4) . . ?
C9 C4 P1 116.1(3) . . ?
C4 C5 C16 120.2(4) . . ?
C11 C6 C10 123.4(3) . . ?
C12 C6 C10 118.1(4) . . ?
C12 C6 C11 118.4(4) . . ?
C18 C7 C1 118.3(4) . . ?
C23 C8 P1 125.5(5) . . ?
C23 C8 C27 118.1(10) . . ?
C24 C8 P1 117.1(4) . . ?
C24 C8 C29 120.4(7) . . ?
C27 C8 P1 113.0(9) . . ?
C29 C8 P1 121.5(6) . . ?
C21 C9 C4 120.6(4) . . ?
O2 C10 C2 120.1(6) . . ?
O2 C10 C6 117.0(6) . . ?
O3 C10 C2 120.3(4) . . ?
O3 C10 C6 120.5(4) . . ?
C6 C10 C2 118.4(3) . . ?
C17 C11 C6 121.0(4) . . ?
C15 C12 C6 121.1(5) . . ?
C15 C13 Br1 118.8(4) . . ?
C17 C13 Br1 120.1(5) . . ?
C17 C13 C15 121.1(4) . . ?
C16 C14 C21 119.9(4) . . ?
C12 C15 C13 119.1(4) . . ?
C14 C16 C5 120.3(5) . . ?
C11 C17 C13 119.1(5) . . ?
C19 C18 C7 119.7(4) . . ?
C18 C19 C20 119.0(4) . . ?
N1 C20 C19 122.7(5) . . ?
C9 C21 C14 119.9(4) . . ?
C25 C22 C30 120.5(8) . . ?
C26 C22 C28 117.3(11) . . ?
C8 C23 C26 121.2(8) . . ?
C8 C24 C25 119.7(8) . . ?
C22 C25 C24 119.9(8) . . ?
C22 C26 C23 121.2(9) . . ?
C28 C27 C8 119.6(19) . . ?
C27 C28 C22 116(2) . . ?
C30 C29 C8 116.5(13) . . ?
C22 C30 C29 122.1(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.515
_oxdiff_exptl_absorpt_empirical_full_min 0.456
