# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1854960'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2016-07-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H29 Co P S'
_chemical_formula_sum            'C28 H29 Co P S'
_chemical_formula_weight         487.47
_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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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                   9.0319(4)
_cell_length_b                   18.9034(9)
_cell_length_c                   14.4632(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.640(2)
_cell_angle_gamma                90
_cell_volume                     2452.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.439
_cell_measurement_theta_min      2.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0329 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.975
_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       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16180
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II'

_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3782
_reflns_number_total             4327
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.042
_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)+(0.0356P)²+1.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0740
_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:
 C21(H21), C24(H24), C25(H25), C31(H31), C34(H34), C40(H40), C51(H51),
 C63(H63), C72(H72), C78(H78), C91(H91), C97(H97), C103(H103), C0AA(H0AA)
2.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.28556(3) 0.49735(2) 0.29737(2) 0.01894(9) Uani 1 1 d . . . . .
P5 P 0.33316(5) 0.38912(2) 0.26620(3) 0.01584(12) Uani 1 1 d . . . . .
S11 S 0.21529(6) 0.46599(3) 0.42867(3) 0.02830(14) Uani 1 1 d . . . . .
C1 C 0.2544(2) 0.35239(10) 0.15455(12) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.2091(2) 0.37267(10) 0.42687(12) 0.0196(4) Uani 1 1 d . . . . .
C9 C 0.5297(2) 0.36310(10) 0.28048(12) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.2602(2) 0.60477(10) 0.31371(14) 0.0264(5) Uani 1 1 d . . . . .
C17 C 0.25469(19) 0.33456(10) 0.35231(12) 0.0169(4) Uani 1 1 d . . . . .
C21 C 0.1546(2) 0.33541(11) 0.49931(13) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.1265 0.3598 0.5504 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2426(2) 0.26120(10) 0.34962(13) 0.0217(4) Uani 1 1 d . . . . .
H24 H 0.2735 0.2362 0.2999 0.026 Uiso 1 1 calc R . . . .
C25 C 0.1424(2) 0.26280(11) 0.49543(14) 0.0274(5) Uani 1 1 d . . . . .
H25 H 0.1051 0.2386 0.5437 0.033 Uiso 1 1 calc R . . . .
C31 C 0.1046(2) 0.33386(11) 0.14334(14) 0.0263(5) Uani 1 1 d . . . . .
H31 H 0.0492 0.3377 0.1935 0.032 Uiso 1 1 calc R . . . .
C34 C 0.3340(2) 0.34756(10) 0.07790(12) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.4338 0.3608 0.0836 0.025 Uiso 1 1 calc R . . . .
C40 C 0.1848(2) 0.22535(11) 0.42069(14) 0.0260(5) Uani 1 1 d . . . . .
H40 H 0.1745 0.1764 0.4182 0.031 Uiso 1 1 calc R . . . .
C47 C 0.1505(2) 0.58054(10) 0.24044(15) 0.0287(5) Uani 1 1 d . . . . .
C51 C 0.5788(2) 0.29858(11) 0.24924(13) 0.0244(4) Uani 1 1 d . . . . .
H51 H 0.5118 0.2681 0.2157 0.029 Uiso 1 1 calc R . . . .
C53 C 0.3851(2) 0.55657(10) 0.19956(14) 0.0279(5) Uani 1 1 d . . . . .
C56 C 0.2279(3) 0.64171(12) 0.40069(16) 0.0419(6) Uani 1 1 d . . . . .
H56A H 0.1399 0.6219 0.4218 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.2124 0.6912 0.3881 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.3107 0.6358 0.4480 0.063 Uiso 1 1 calc GR . . . .
C63 C 0.7276(2) 0.27958(13) 0.26806(14) 0.0335(5) Uani 1 1 d . . . . .
H63 H 0.7604 0.2366 0.2465 0.040 Uiso 1 1 calc R . . . .
C68 C 0.2271(2) 0.55038(10) 0.17059(14) 0.0287(5) Uani 1 1 d . . . . .
C72 C 0.8271(2) 0.32438(13) 0.31877(15) 0.0354(6) Uani 1 1 d . . . . .
H72 H 0.9265 0.3112 0.3320 0.043 Uiso 1 1 calc R . . . .
C78 C 0.6313(2) 0.40782(12) 0.33051(14) 0.0281(5) Uani 1 1 d . . . . .
H78 H 0.5997 0.4512 0.3514 0.034 Uiso 1 1 calc R . . . .
C82 C 0.5491(3) 0.61316(13) 0.34105(18) 0.0444(6) Uani 1 1 d . . . . .
H82A H 0.5474 0.6004 0.4052 0.067 Uiso 1 1 calc GR . . . .
H82B H 0.5625 0.6634 0.3363 0.067 Uiso 1 1 calc GR . . . .
H82C H 0.6298 0.5892 0.3167 0.067 Uiso 1 1 calc GR . . . .
C84 C 0.5059(3) 0.53528(14) 0.14217(17) 0.0460(6) Uani 1 1 d . . . . .
H84A H 0.5947 0.5240 0.1825 0.069 Uiso 1 1 calc GR . . . .
H84B H 0.5260 0.5736 0.1019 0.069 Uiso 1 1 calc GR . . . .
H84C H 0.4743 0.4946 0.1053 0.069 Uiso 1 1 calc GR . . . .
C85 C -0.0148(3) 0.58446(13) 0.24184(19) 0.0466(6) Uani 1 1 d . . . . .
H85A H -0.0633 0.5549 0.1935 0.070 Uiso 1 1 calc GR . . . .
H85B H -0.0474 0.6325 0.2318 0.070 Uiso 1 1 calc GR . . . .
H85C H -0.0397 0.5685 0.3011 0.070 Uiso 1 1 calc GR . . . .
C91 C 0.0367(2) 0.30967(12) 0.05845(14) 0.0329(5) Uani 1 1 d . . . . .
H91 H -0.0637 0.2973 0.0520 0.039 Uiso 1 1 calc R . . . .
C97 C 0.1171(3) 0.30385(11) -0.01634(14) 0.0328(5) Uani 1 1 d . . . . .
H97 H 0.0717 0.2870 -0.0730 0.039 Uiso 1 1 calc R . . . .
C99 C 0.4045(2) 0.59216(10) 0.28632(14) 0.0272(5) Uani 1 1 d . . . . .
C103 C 0.2653(2) 0.32318(11) -0.00696(14) 0.0292(5) Uani 1 1 d . . . . .
H103 H 0.3195 0.3199 -0.0577 0.035 Uiso 1 1 calc R . . . .
C0AA C 0.7798(2) 0.38825(13) 0.34963(15) 0.0362(5) Uani 1 1 d . . . . .
H0AA H 0.8473 0.4184 0.3833 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1567(3) 0.52189(13) 0.07912(16) 0.0463(7) Uani 1 1 d . . . . .
H5A H 0.2245 0.4898 0.0543 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.1342 0.5603 0.0364 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.0665 0.4973 0.0882 0.069 Uiso 1 1 calc GR . . . .


_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 P5 2.1492(5) . ?
Co1 S11 2.1539(6) . ?
Co1 C16 2.0601(19) . ?
Co1 C47 2.099(2) . ?
Co1 C53 2.0872(19) . ?
Co1 C68 2.103(2) . ?
Co1 C99 2.1049(19) . ?
P5 C1 1.8247(18) . ?
P5 C9 1.8306(18) . ?
P5 C17 1.8223(18) . ?
S11 C4 1.765(2) . ?
C1 C31 1.389(3) . ?
C1 C34 1.392(3) . ?
C4 C17 1.398(3) . ?
C4 C21 1.398(3) . ?
C9 C51 1.391(3) . ?
C9 C78 1.388(3) . ?
C16 C47 1.440(3) . ?
C16 C56 1.497(3) . ?
C16 C99 1.425(3) . ?
C17 C24 1.391(3) . ?
C21 C25 1.378(3) . ?
C24 C40 1.383(3) . ?
C25 C40 1.383(3) . ?
C31 C91 1.385(3) . ?
C34 C103 1.388(3) . ?
C47 C68 1.409(3) . ?
C47 C85 1.497(3) . ?
C51 C63 1.387(3) . ?
C53 C68 1.444(3) . ?
C53 C84 1.501(3) . ?
C53 C99 1.417(3) . ?
C63 C72 1.382(3) . ?
C68 C5 1.500(3) . ?
C72 C0AA 1.372(3) . ?
C78 C0AA 1.388(3) . ?
C82 C99 1.500(3) . ?
C91 C97 1.375(3) . ?
C97 C103 1.380(3) . ?

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
P5 Co1 S11 90.54(2) . . ?
C16 Co1 P5 171.89(6) . . ?
C16 Co1 S11 97.02(6) . . ?
C16 Co1 C47 40.49(8) . . ?
C16 Co1 C53 67.13(8) . . ?
C16 Co1 C68 67.05(8) . . ?
C16 Co1 C99 39.99(8) . . ?
C47 Co1 P5 138.77(6) . . ?
C47 Co1 S11 109.56(6) . . ?
C47 Co1 C68 39.19(8) . . ?
C47 Co1 C99 67.11(8) . . ?
C53 Co1 P5 104.85(6) . . ?
C53 Co1 S11 159.90(6) . . ?
C53 Co1 C47 66.96(8) . . ?
C53 Co1 C68 40.32(8) . . ?
C53 Co1 C99 39.50(8) . . ?
C68 Co1 P5 107.88(6) . . ?
C68 Co1 S11 146.12(6) . . ?
C68 Co1 C99 66.84(8) . . ?
C99 Co1 P5 132.72(6) . . ?
C99 Co1 S11 120.41(6) . . ?
C1 P5 Co1 118.74(6) . . ?
C1 P5 C9 105.73(8) . . ?
C9 P5 Co1 116.55(7) . . ?
C17 P5 Co1 107.00(6) . . ?
C17 P5 C1 104.30(8) . . ?
C17 P5 C9 102.68(8) . . ?
C4 S11 Co1 105.91(6) . . ?
C31 C1 P5 118.29(14) . . ?
C31 C1 C34 118.43(17) . . ?
C34 C1 P5 123.07(14) . . ?
C17 C4 S11 120.98(14) . . ?
C17 C4 C21 118.62(17) . . ?
C21 C4 S11 120.38(15) . . ?
C51 C9 P5 122.70(15) . . ?
C78 C9 P5 117.99(15) . . ?
C78 C9 C51 119.15(17) . . ?
C47 C16 Co1 71.22(11) . . ?
C47 C16 C56 125.6(2) . . ?
C56 C16 Co1 126.25(15) . . ?
C99 C16 Co1 71.70(11) . . ?
C99 C16 C47 108.42(18) . . ?
C99 C16 C56 125.80(19) . . ?
C4 C17 P5 114.08(14) . . ?
C24 C17 P5 125.49(14) . . ?
C24 C17 C4 120.40(17) . . ?
C25 C21 C4 120.31(18) . . ?
C40 C24 C17 120.19(18) . . ?
C21 C25 C40 120.92(18) . . ?
C91 C31 C1 120.83(19) . . ?
C103 C34 C1 120.46(18) . . ?
C24 C40 C25 119.51(19) . . ?
C16 C47 Co1 68.29(11) . . ?
C16 C47 C85 125.2(2) . . ?
C68 C47 Co1 70.54(11) . . ?
C68 C47 C16 107.62(18) . . ?
C68 C47 C85 127.1(2) . . ?
C85 C47 Co1 124.54(16) . . ?
C63 C51 C9 120.09(19) . . ?
C68 C53 Co1 70.42(11) . . ?
C68 C53 C84 125.1(2) . . ?
C84 C53 Co1 128.96(15) . . ?
C99 C53 Co1 70.93(11) . . ?
C99 C53 C68 108.20(18) . . ?
C99 C53 C84 126.4(2) . . ?
C72 C63 C51 120.1(2) . . ?
C47 C68 Co1 70.27(12) . . ?
C47 C68 C53 108.05(18) . . ?
C47 C68 C5 125.7(2) . . ?
C53 C68 Co1 69.25(11) . . ?
C53 C68 C5 126.1(2) . . ?
C5 C68 Co1 129.49(15) . . ?
C0AA C72 C63 120.26(19) . . ?
C0AA C78 C9 120.5(2) . . ?
C97 C91 C31 120.2(2) . . ?
C91 C97 C103 119.76(19) . . ?
C16 C99 Co1 68.31(11) . . ?
C16 C99 C82 125.3(2) . . ?
C53 C99 Co1 69.57(11) . . ?
C53 C99 C16 107.59(18) . . ?
C53 C99 C82 127.2(2) . . ?
C82 C99 Co1 127.29(15) . . ?
C97 C103 C34 120.28(19) . . ?
C72 C0AA C78 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_180629lxy-1
_database_code_depnum_ccdc_archive 'CCDC 1854962'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C22 H18 N O2'
_chemical_formula_sum            'C22 H18 N O2'
_chemical_formula_weight         328.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNO
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'
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'

_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                   12.7660(3)
_cell_length_b                   7.3952(2)
_cell_length_c                   18.2702(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.067(2)
_cell_angle_gamma                90
_cell_volume                     1680.16(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.7990
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light colourless'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8706
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         3.849
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -46.00   1.00    0.10    --  -48.45  95.00 155.00   30
  2  ω      5.00  78.00   1.00    0.10    --   48.45 -95.00  46.00   73
  3  ω    -72.00 -46.00   1.00    0.40    --  -86.25  95.00 155.00   26
  4  ω   -157.00-131.00   1.00    0.40    --  -86.25 -95.00  46.00   26
  5  ω    102.00 152.00   1.00    0.40    --  107.75  95.00 155.00   50
  6  ω     58.00 108.00   1.00    0.40    --  107.75 -95.00  46.00   50
  7  ω   -120.00 -72.00   1.00    0.10    --  -48.45-125.00-150.00   48
  8  ω   -115.00 -75.00   1.00    0.10    --  -48.45-125.00  60.00   40
  9  ω    -61.00  15.00   1.00    0.10    --  -48.45  37.00 -90.00   76
 10  ω   -158.00 -83.00   1.00    0.40    --  -86.25 -99.00 120.00   75
 11  ω     94.00 175.00   1.00    0.40    --  107.75 125.00  90.00   81
 12  ω     37.00 120.00   1.00    0.40    --  107.75 -37.00  60.00   83
 13  ω     94.00 164.00   1.00    0.40    --  107.75 125.00-180.00   70
 14  ω     35.00 117.00   1.00    0.40    --  107.75-125.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0979227000
_diffrn_orient_matrix_UB_12      0.0374305000
_diffrn_orient_matrix_UB_13      -0.0339010000
_diffrn_orient_matrix_UB_21      -0.0102213000
_diffrn_orient_matrix_UB_22      -0.1906807000
_diffrn_orient_matrix_UB_23      -0.0348009000
_diffrn_orient_matrix_UB_31      -0.0752092000
_diffrn_orient_matrix_UB_32      0.0753015000
_diffrn_orient_matrix_UB_33      -0.0715875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2596
_reflns_number_total             2978
_reflns_odcompleteness_completeness 98.84
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.359
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.739
_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)+(0.0983P)²+1.0810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H19-H17
 2.45 with sigma of 0.02
 H17-H19
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C22: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C22 \\sim O21 \\sim C20 \\sim O23: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
4. Others
 Fixed Sof: H22(0.5) H22A(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5)
 C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C17(H17), C12(H12), C16(H16), C15(H15), C2(H2), C5(H5),
 C3(H3), C4(H4), C22(H22), C22(H22A)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC)
;
_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
N10 N 0.78968(14) 0.0849(3) 0.54056(10) 0.0305(5) Uani 1 1 d . . . . .
O21 O 0.85487(15) 0.4419(3) 0.62886(11) 0.0565(6) Uani 1 1 d . U . . .
O23 O 0.94402(14) 0.2276(4) 0.70512(10) 0.0677(7) Uani 1 1 d . U . . .
C18 C 0.51560(16) 0.2462(3) 0.55852(11) 0.0242(5) Uani 1 1 d . . . . .
C8 C 0.60637(17) 0.1939(3) 0.52689(11) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.42104(17) 0.3141(3) 0.50949(11) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.71324(16) 0.1517(3) 0.56974(11) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.67853(17) 0.1289(3) 0.41523(11) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.59244(16) 0.1916(3) 0.44760(11) 0.0245(5) Uani 1 1 d . . . . .
C11 C 0.49443(17) 0.2542(3) 0.40077(11) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.4860 0.2524 0.3489 0.034 Uiso 1 1 calc R . . . .
C14 C 0.33397(18) 0.3767(3) 0.53793(13) 0.0316(5) Uani 1 1 d . . . . .
H14 H 0.2733 0.4220 0.5049 0.038 Uiso 1 1 calc R . . . .
C17 C 0.50965(17) 0.2298(3) 0.63530(12) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.5654 0.1721 0.6687 0.036 Uiso 1 1 calc DR . . . .
C12 C 0.41366(17) 0.3159(3) 0.43028(12) 0.0294(5) Uani 1 1 d . . . . .
H12 H 0.3517 0.3606 0.3984 0.035 Uiso 1 1 calc R . . . .
C19 C 0.75594(17) 0.1948(3) 0.65325(12) 0.0312(5) Uani 1 1 d . . . . .
H19 H 0.7060 0.2800 0.6684 0.037 Uiso 1 1 calc DR . . . .
C1 C 0.77247(17) 0.0649(3) 0.46373(12) 0.0284(5) Uani 1 1 d . . . . .
C16 C 0.42572(19) 0.2952(3) 0.66143(13) 0.0359(6) Uani 1 1 d . . . . .
H16 H 0.4275 0.2884 0.7125 0.043 Uiso 1 1 calc R . . . .
C15 C 0.33700(19) 0.3722(3) 0.61298(13) 0.0358(6) Uani 1 1 d . . . . .
H15 H 0.2807 0.4199 0.6315 0.043 Uiso 1 1 calc R . . . .
C2 C 0.85527(19) -0.0118(4) 0.43452(14) 0.0381(6) Uani 1 1 d . . . . .
H2 H 0.9160 -0.0585 0.4670 0.046 Uiso 1 1 calc R . . . .
C20 C 0.86248(19) 0.2833(4) 0.66543(13) 0.0427(6) Uani 1 1 d . U . . .
C5 C 0.6739(2) 0.1260(4) 0.33693(13) 0.0368(6) Uani 1 1 d . . . . .
H5 H 0.6142 0.1735 0.3036 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8470(2) -0.0183(4) 0.35840(14) 0.0450(7) Uani 1 1 d . . . . .
H3 H 0.9015 -0.0705 0.3392 0.054 Uiso 1 1 calc R . . . .
C4 C 0.7564(2) 0.0540(4) 0.31003(13) 0.0455(7) Uani 1 1 d . . . . .
H4 H 0.7519 0.0531 0.2585 0.055 Uiso 1 1 calc R . . . .
C24 C 0.7611(2) 0.0238(4) 0.70237(13) 0.0475(7) Uani 1 1 d . . . . .
H24A H 0.6924 -0.0357 0.6911 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.7790 0.0574 0.7545 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.8149 -0.0568 0.6921 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.9542(3) 0.5422(8) 0.6373(2) 0.0934(12) Uani 1 1 d . U . . .
H22 H 0.9815 0.6131 0.6793 0.112 Uiso 0.5 1 calc R . P A -1
H22A H 1.0179 0.5018 0.6685 0.112 Uiso 0.5 1 calc R . P B 2
C2AA C 1.0061(7) 0.5257(12) 0.5787(6) 0.091(3) Uani 0.5 1 d . . P C -1
H2AA H 1.0345 0.4056 0.5784 0.136 Uiso 0.5 1 calc GR . P C -1
H2AB H 1.0637 0.6118 0.5851 0.136 Uiso 0.5 1 calc GR . P C -1
H2AC H 0.9558 0.5482 0.5319 0.136 Uiso 0.5 1 calc GR . P C -1
C1AA C 0.9507(7) 0.6775(12) 0.6026(5) 0.084(2) Uani 0.5 1 d . . P C 2
H1AA H 0.9301 0.6509 0.5499 0.125 Uiso 0.5 1 calc GR . P C 2
H1AB H 1.0203 0.7339 0.6138 0.125 Uiso 0.5 1 calc GR . P C 2
H1AC H 0.8990 0.7578 0.6160 0.125 Uiso 0.5 1 calc GR . P C 2


_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
N10 C9 1.310(3) . ?
N10 C1 1.379(3) . ?
O21 C20 1.342(4) . ?
O21 C22 1.447(4) . ?
O23 C20 1.199(3) . ?
C18 C8 1.459(3) . ?
C18 C13 1.422(3) . ?
C18 C17 1.427(3) . ?
C8 C9 1.445(3) . ?
C8 C7 1.419(3) . ?
C13 C14 1.408(3) . ?
C13 C12 1.429(3) . ?
C9 C19 1.533(3) . ?
C6 C7 1.437(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.418(3) . ?
C7 C11 1.424(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.347(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(3) . ?
C12 H12 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.480(3) . ?
C19 C24 1.543(4) . ?
C1 C2 1.407(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22 0.9300 . ?
C22 H22A 0.9300 . ?
C22 C2AA 1.385(9) . ?
C22 C1AA 1.180(9) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
C9 N10 C1 119.52(18) . . ?
C20 O21 C22 115.6(3) . . ?
C13 C18 C8 118.75(18) . . ?
C17 C18 C8 126.18(19) . . ?
C17 C18 C13 115.02(19) . . ?
C9 C8 C18 125.43(18) . . ?
C7 C8 C18 118.68(18) . . ?
C7 C8 C9 115.81(18) . . ?
C18 C13 C12 119.57(19) . . ?
C14 C13 C18 120.82(19) . . ?
C14 C13 C12 119.60(19) . . ?
N10 C9 C8 124.05(18) . . ?
N10 C9 C19 110.70(17) . . ?
C8 C9 C19 125.02(18) . . ?
C1 C6 C7 118.22(18) . . ?
C1 C6 C5 117.8(2) . . ?
C5 C6 C7 123.9(2) . . ?
C8 C7 C6 119.53(19) . . ?
C8 C7 C11 119.98(19) . . ?
C11 C7 C6 120.48(18) . . ?
C7 C11 H11 119.4 . . ?
C12 C11 C7 121.18(19) . . ?
C12 C11 H11 119.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.5(2) . . ?
C16 C17 H17 118.7 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C9 C19 H19 107.9 . . ?
C9 C19 C24 111.55(19) . . ?
C20 C19 C9 110.44(18) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C24 111.0(2) . . ?
C24 C19 H19 107.9 . . ?
N10 C1 C6 121.6(2) . . ?
N10 C1 C2 117.96(19) . . ?
C6 C1 C2 120.3(2) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
O21 C20 C19 110.5(2) . . ?
O23 C20 O21 123.8(3) . . ?
O23 C20 C19 125.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O21 C22 H22 122.2 . . ?
O21 C22 H22A 121.6 . . ?
C2AA C22 O21 115.7(5) . . ?
C2AA C22 H22 122.2 . . ?
C1AA C22 O21 116.9(6) . . ?
C1AA C22 H22A 121.6 . . ?
C22 C2AA H2AA 109.5 . . ?
C22 C2AA H2AB 109.5 . . ?
C22 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C22 C1AA H1AA 109.5 . . ?
C22 C1AA H1AB 109.5 . . ?
C22 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

_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 2.114
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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 
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data_180524lxy-1
_database_code_depnum_ccdc_archive 'CCDC 1854964'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H23 N O2'
_chemical_formula_sum            'C30 H23 N O2'
_chemical_formula_weight         429.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
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'

_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                   7.3192(6)
_cell_length_b                   11.4476(7)
_cell_length_c                   14.2878(11)
_cell_angle_alpha                109.541(6)
_cell_angle_beta                 103.435(7)
_cell_angle_gamma                90.850(6)
_cell_volume                     1091.70(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.5580
_cell_measurement_theta_min      4.0480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9483
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         4.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  88.00   1.00    0.15    --   48.20-113.00  74.00   65
  2  ω    -81.00 -33.00   1.00    0.15    --  -86.25 113.00 165.00   48
  3  ω   -104.00 -78.00   1.00    0.15    --  -86.25-113.00  74.00   26
  4  ω     79.00 111.00   1.00    0.15    --  107.75-113.00  74.00   32
  5  ω     48.00  78.00   1.00    0.15    --  107.75-113.00  74.00   30
  6  ω    100.00 136.00   1.00    0.15    --  107.75 113.00 165.00   36
  7  ω    -55.00  23.00   1.00    0.15    --  -48.20  37.00-120.00   78
  8  ω    -52.00  -9.00   1.00    0.15    --  -48.20 113.00 165.00   43
  9  ω    -86.00 -58.00   1.00    0.15    --  -48.20 113.00 165.00   28
 10  ω    -71.00  20.00   1.00    0.15    --  -48.20  77.00 -60.00   91
 11  ω   -120.00 -74.00   1.00    0.15    --  -48.20-125.00-120.00   46
 12  ω   -157.00-116.00   1.00    0.15    --  -86.25 -99.00-120.00   41
 13  ω   -162.00 -73.00   1.00    0.15    --  -86.25 -19.00 120.00   89
 14  ω   -108.00 -83.00   1.00    0.15    --  -86.25 -99.00-120.00   25
 15  ω     42.00 131.00   1.00    0.15    --  107.75 -77.00 150.00   89
 16  ω    129.00 174.00   1.00    0.15    --  107.75  37.00  60.00   45
 17  ω     97.00 123.00   1.00    0.15    --  107.75  37.00  60.00   26
 18  ω     70.00 106.00   1.00    0.15    --  107.75 -99.00 150.00   36
 19  ω     35.00  66.00   1.00    0.15    --  107.75 -99.00 150.00   31
 20  ω     35.00 108.00   1.00    0.15    --  107.75 -57.00  30.00   73
 21  ω     51.00 115.00   1.00    0.15    --  107.75-125.00  30.00   64
 22  ω     95.00 178.00   1.00    0.15    --  107.75  19.00   0.00   83
 23  ω     95.00 173.00   1.00    0.15    --  107.75  37.00  90.00   78
 24  ω     35.00 119.00   1.00    0.15    --  107.75 -57.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0713291000
_diffrn_orient_matrix_UB_12      -0.1385434000
_diffrn_orient_matrix_UB_13      -0.0586681000
_diffrn_orient_matrix_UB_21      -0.0195534000
_diffrn_orient_matrix_UB_22      -0.0150953000
_diffrn_orient_matrix_UB_23      0.1005079000
_diffrn_orient_matrix_UB_31      -0.2045551000
_diffrn_orient_matrix_UB_32      0.0343446000
_diffrn_orient_matrix_UB_33      -0.0208086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3100
_reflns_number_total             3840
_reflns_odcompleteness_completeness 98.95
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.257
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.065
_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)+(0.0786P)²+0.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C6(H6), C8(H8), C25(H25), C22(H22), C19(H19), C16(H16),
 C5(H5), C4(H4), C23(H23), C17(H17), C18(H18), C24(H24)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;
_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
O29 O 0.99031(19) 0.85846(12) 0.80497(11) 0.0426(4) Uani 1 1 d . . . . .
O32 O 0.8660(2) 1.02129(11) 0.89871(11) 0.0453(4) Uani 1 1 d . . . . .
N14 N 0.5673(2) 0.74371(13) 0.74350(11) 0.0305(3) Uani 1 1 d . . . . .
C11 C 0.5681(2) 0.49235(15) 0.72658(13) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.4433(2) 0.52828(15) 0.64924(13) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.4564(2) 0.65498(15) 0.65925(13) 0.0286(4) Uani 1 1 d . . . . .
C26 C 0.5483(2) 0.37277(15) 0.74202(13) 0.0300(4) Uani 1 1 d . . . . .
C12 C 0.7179(2) 0.58005(15) 0.79365(13) 0.0293(4) Uani 1 1 d . . . . .
C9 C 0.3247(2) 0.44185(16) 0.55625(13) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.3185 0.3572 0.5465 0.037 Uiso 1 1 calc R . . . .
C20 C 0.8803(3) 0.41514(16) 0.84645(13) 0.0316(4) Uani 1 1 d . . . . .
C2 C 0.3501(2) 0.69667(16) 0.57963(13) 0.0299(4) Uani 1 1 d . . . . .
C13 C 0.6947(2) 0.70810(15) 0.80724(13) 0.0289(4) Uani 1 1 d . . . . .
C3 C 0.3726(3) 0.82144(16) 0.58475(14) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.4533 0.8800 0.6421 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6995(3) 0.33845(15) 0.80592(13) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.8890(2) 0.53631(16) 0.84173(13) 0.0300(4) Uani 1 1 d . . . . .
C27 C 0.7965(2) 0.81638(15) 0.90276(13) 0.0319(4) Uani 1 1 d . . . . .
H27 H 0.8968 0.7854 0.9441 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1293(3) 0.64928(17) 0.41290(14) 0.0358(4) Uani 1 1 d . . . . .
H6 H 0.0461 0.5925 0.3556 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2218(2) 0.48048(16) 0.48252(14) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.1437 0.4219 0.4242 0.040 Uiso 1 1 calc R . . . .
C28 C 0.8842(3) 0.91198(16) 0.87023(14) 0.0342(4) Uani 1 1 d . . . . .
C25 C 0.3771(3) 0.29632(16) 0.70461(14) 0.0356(4) Uani 1 1 d . . . . .
H25 H 0.2744 0.3191 0.6646 0.043 Uiso 1 1 calc R . . . .
C22 C 0.6734(3) 0.22951(16) 0.82777(15) 0.0381(4) Uani 1 1 d . . . . .
H22 H 0.7720 0.2077 0.8710 0.046 Uiso 1 1 calc R . . . .
C19 C 1.0482(3) 0.37028(17) 0.88539(14) 0.0372(4) Uani 1 1 d . . . . .
H19 H 1.0432 0.2914 0.8904 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2292(2) 0.60865(16) 0.49155(13) 0.0308(4) Uani 1 1 d . . . . .
C16 C 1.0668(3) 0.60416(17) 0.87000(14) 0.0348(4) Uani 1 1 d . . . . .
H16 H 1.0750 0.6822 0.8637 0.042 Uiso 1 1 calc R . . . .
C5 C 0.1530(3) 0.77078(18) 0.41967(15) 0.0393(5) Uani 1 1 d . . . . .
H5 H 0.0868 0.7958 0.3669 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2759(3) 0.85726(18) 0.50549(15) 0.0399(5) Uani 1 1 d . . . . .
H4 H 0.2928 0.9396 0.5093 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5061(3) 0.15442(17) 0.78705(16) 0.0418(5) Uani 1 1 d . . . . .
H23 H 0.4932 0.0812 0.8007 0.050 Uiso 1 1 calc R . . . .
C17 C 1.2291(3) 0.55712(18) 0.90685(15) 0.0397(4) Uani 1 1 d . . . . .
H17 H 1.3455 0.6035 0.9255 0.048 Uiso 1 1 calc R . . . .
C18 C 1.2189(3) 0.44019(18) 0.91613(15) 0.0415(5) Uani 1 1 d . . . . .
H18 H 1.3279 0.4095 0.9432 0.050 Uiso 1 1 calc R . . . .
C33 C 0.6568(3) 0.87263(19) 0.96633(15) 0.0443(5) Uani 1 1 d . . . . .
H33A H 0.5507 0.8946 0.9239 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.7180 0.9458 1.0227 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.6139 0.8127 0.9922 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.3565(3) 0.18846(17) 0.72539(16) 0.0413(5) Uani 1 1 d . . . . .
H24 H 0.2422 0.1384 0.6980 0.050 Uiso 1 1 calc R . . . .
C30 C 1.0600(3) 0.9326(2) 0.75317(17) 0.0499(5) Uani 1 1 d . . . . .
H30A H 1.1776 0.9043 0.7379 0.060 Uiso 1 1 calc R . . . .
H30B H 1.0846 1.0192 0.7977 0.060 Uiso 1 1 calc R . . . .
C31 C 0.9178(3) 0.9208(2) 0.65601(19) 0.0599(6) Uani 1 1 d . . . . .
H31A H 0.8856 0.8343 0.6147 0.090 Uiso 1 1 calc GR . . . .
H31B H 0.9699 0.9632 0.6190 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.8066 0.9572 0.6719 0.090 Uiso 1 1 calc GR . . . .


_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
O29 C28 1.348(2) . ?
O29 C30 1.453(2) . ?
O32 C28 1.200(2) . ?
N14 C1 1.357(2) . ?
N14 C13 1.315(2) . ?
C11 C10 1.439(2) . ?
C11 C26 1.468(2) . ?
C11 C12 1.401(2) . ?
C10 C1 1.409(2) . ?
C10 C9 1.434(2) . ?
C1 C2 1.446(2) . ?
C26 C21 1.413(2) . ?
C26 C25 1.402(3) . ?
C12 C13 1.431(2) . ?
C12 C15 1.463(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.351(2) . ?
C20 C21 1.458(3) . ?
C20 C15 1.412(2) . ?
C20 C19 1.405(3) . ?
C2 C3 1.411(2) . ?
C2 C7 1.410(3) . ?
C13 C27 1.524(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C21 C22 1.404(2) . ?
C15 C16 1.406(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.511(3) . ?
C27 C33 1.532(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(2) . ?
C6 C5 1.367(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.428(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.394(3) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 H24 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.493(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C28 O29 C30 117.98(15) . . ?
C13 N14 C1 118.50(14) . . ?
C10 C11 C26 125.24(15) . . ?
C12 C11 C10 117.03(15) . . ?
C12 C11 C26 117.72(15) . . ?
C1 C10 C11 117.67(15) . . ?
C1 C10 C9 117.66(15) . . ?
C9 C10 C11 124.14(15) . . ?
N14 C1 C10 122.17(15) . . ?
N14 C1 C2 116.76(15) . . ?
C10 C1 C2 121.07(15) . . ?
C21 C26 C11 119.50(15) . . ?
C25 C26 C11 122.34(15) . . ?
C25 C26 C21 117.81(16) . . ?
C11 C12 C13 116.79(15) . . ?
C11 C12 C15 119.01(15) . . ?
C13 C12 C15 124.15(15) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.54(16) . . ?
C8 C9 H9 119.2 . . ?
C15 C20 C21 118.98(15) . . ?
C19 C20 C21 122.17(16) . . ?
C19 C20 C15 118.78(17) . . ?
C3 C2 C1 121.77(16) . . ?
C7 C2 C1 119.05(15) . . ?
C7 C2 C3 119.07(16) . . ?
N14 C13 C12 123.04(15) . . ?
N14 C13 C27 112.75(14) . . ?
C12 C13 C27 123.80(14) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.50(17) . . ?
C4 C3 H3 119.8 . . ?
C26 C21 C20 119.69(15) . . ?
C22 C21 C26 119.09(16) . . ?
C22 C21 C20 121.21(16) . . ?
C20 C15 C12 119.18(15) . . ?
C16 C15 C12 121.61(16) . . ?
C16 C15 C20 118.58(16) . . ?
C13 C27 H27 109.0 . . ?
C13 C27 C33 109.62(15) . . ?
C28 C27 C13 108.91(14) . . ?
C28 C27 H27 109.0 . . ?
C28 C27 C33 111.33(15) . . ?
C33 C27 H27 109.0 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.04(17) . . ?
C9 C8 H8 119.0 . . ?
C9 C8 C7 121.97(16) . . ?
C7 C8 H8 119.0 . . ?
O29 C28 C27 110.81(14) . . ?
O32 C28 O29 123.58(18) . . ?
O32 C28 C27 125.60(18) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.88(17) . . ?
C24 C25 H25 119.1 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.65(17) . . ?
C23 C22 H22 119.2 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.42(17) . . ?
C18 C19 H19 119.3 . . ?
C2 C7 C6 118.83(16) . . ?
C2 C7 C8 118.63(15) . . ?
C6 C7 C8 122.42(16) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.19(17) . . ?
C17 C16 H16 119.4 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.19(17) . . ?
C4 C5 H5 119.9 . . ?
C3 C4 C5 120.32(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.48(17) . . ?
C24 C23 H23 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.97(18) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.93(17) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 C23 120.03(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O29 C30 H30A 109.7 . . ?
O29 C30 H30B 109.7 . . ?
O29 C30 C31 110.02(17) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_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 2.679
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# 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_171016lxy-1
_database_code_depnum_ccdc_archive 'CCDC 1854963'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N O2'
_chemical_formula_weight         379.44

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4718(9)
_cell_length_b                   10.1700(13)
_cell_length_c                   13.6849(15)
_cell_angle_alpha                80.313(10)
_cell_angle_beta                 76.092(10)
_cell_angle_gamma                74.405(11)
_cell_volume                     966.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      3.5440
_cell_measurement_theta_max      29.0730

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10401
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.532
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3378
_reflns_number_gt                2513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.2280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3378
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O25 O -0.0311(2) 0.94610(15) 0.31301(12) 0.0424(4) Uani 1 1 d . . . . .
N14 N 0.3785(2) 0.82451(17) 0.24548(13) 0.0364(4) Uani 1 1 d . . . . .
O28 O 0.0916(3) 1.10783(17) 0.34515(16) 0.0672(6) Uani 1 1 d . . . . .
C20 C 0.2593(2) 0.41213(19) 0.46320(13) 0.0262(4) Uani 1 1 d . . . . .
C12 C 0.3417(2) 0.61917(18) 0.35819(13) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.2778(2) 0.54847(19) 0.45766(13) 0.0244(4) Uani 1 1 d . . . . .
C11 C 0.4227(2) 0.54102(19) 0.27502(13) 0.0240(4) Uani 1 1 d . . . . .
C22 C 0.3938(2) 0.40492(19) 0.28525(14) 0.0267(4) Uani 1 1 d . . . . .
H22 H 0.4347 0.3560 0.2291 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3096(2) 0.34608(19) 0.37349(14) 0.0280(4) Uani 1 1 d . . . . .
H21 H 0.2839 0.2609 0.3759 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5146(3) 0.6034(2) 0.18074(13) 0.0281(4) Uani 1 1 d . . . . .
C9 C 0.6390(3) 0.5302(2) 0.09734(14) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.4785(3) 0.7466(2) 0.16952(15) 0.0340(5) Uani 1 1 d . . . . .
C16 C 0.2383(3) 0.6038(2) 0.55055(14) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.2566 0.6908 0.5504 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3177(3) 0.7651(2) 0.33587(15) 0.0296(4) Uani 1 1 d . . . . .
C19 C 0.1920(3) 0.3423(2) 0.55725(14) 0.0344(5) Uani 1 1 d . . . . .
H19 H 0.1776 0.2538 0.5596 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7231(3) 0.3881(2) 0.10558(15) 0.0365(5) Uani 1 1 d . . . . .
H8 H 0.6988 0.3360 0.1678 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1478(3) 0.4017(3) 0.64461(15) 0.0421(6) Uani 1 1 d . . . . .
H18 H 0.1010 0.3550 0.7059 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1735(3) 0.5331(3) 0.64128(15) 0.0403(6) Uani 1 1 d . . . . .
H17 H 0.1466 0.5734 0.7010 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6940(3) 0.6074(3) 0.00284(15) 0.0405(6) Uani 1 1 d . . . . .
C23 C 0.2079(3) 0.8714(2) 0.40819(17) 0.0360(5) Uani 1 1 d . . . . .
H23 H 0.1237 0.8294 0.4637 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3422(3) 0.9240(2) 0.45269(19) 0.0470(6) Uani 1 1 d . . . . .
H29A H 0.4187 0.8482 0.4878 0.070 Uiso 1 1 calc R U . . .
H29B H 0.2690 0.9891 0.4992 0.070 Uiso 1 1 calc R U . . .
H29C H 0.4229 0.9676 0.3990 0.070 Uiso 1 1 calc R U . . .
C24 C 0.0893(3) 0.9891(2) 0.35146(18) 0.0428(5) Uani 1 1 d . . . . .
C3 C 0.6367(3) 0.7529(3) -0.00649(17) 0.0511(7) Uani 1 1 d . . . . .
H3 H 0.6671 0.8025 -0.0692 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8398(3) 0.3242(3) 0.02461(17) 0.0491(6) Uani 1 1 d . . . . .
H7 H 0.8905 0.2299 0.0323 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5395(3) 0.8199(3) 0.07363(18) 0.0487(6) Uani 1 1 d . . . . .
H2 H 0.5112 0.9154 0.0669 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8143(3) 0.5376(4) -0.07868(16) 0.0558(8) Uani 1 1 d . . . . .
H5 H 0.8475 0.5877 -0.1408 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1450(4) 1.0504(3) 0.2527(2) 0.0580(7) Uani 1 1 d . . . . .
H26A H -0.0681 1.1091 0.2093 0.070 Uiso 1 1 calc R U . . .
H26B H -0.2486 1.1069 0.2964 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8825(3) 0.3995(4) -0.06869(18) 0.0592(8) Uani 1 1 d . . . . .
H6 H 0.9575 0.3554 -0.1241 0.071 Uiso 1 1 calc R U . . .
C27 C -0.2196(5) 0.9826(3) 0.1916(3) 0.0793(10) Uani 1 1 d . . . . .
H27A H -0.1171 0.9367 0.1425 0.119 Uiso 1 1 calc R U . . .
H27B H -0.3084 1.0496 0.1575 0.119 Uiso 1 1 calc R U . . .
H27C H -0.2826 0.9165 0.2346 0.119 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
O25 C24 1.339(2) . ?
O25 C26 1.445(3) . ?
N14 C13 1.314(2) . ?
N14 C1 1.361(3) . ?
O28 C24 1.201(3) . ?
C20 C19 1.409(3) . ?
C20 C15 1.418(3) . ?
C20 C21 1.421(3) . ?
C12 C11 1.417(3) . ?
C12 C13 1.434(3) . ?
C12 C15 1.463(2) . ?
C15 C16 1.411(3) . ?
C11 C22 1.436(3) . ?
C11 C10 1.439(2) . ?
C22 C21 1.344(3) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C10 C1 1.396(3) . ?
C10 C9 1.458(3) . ?
C9 C8 1.409(3) . ?
C9 C4 1.427(3) . ?
C1 C2 1.432(3) . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C13 C23 1.522(3) . ?
C19 C18 1.360(3) . ?
C19 H19 0.9300 . ?
C8 C7 1.372(3) . ?
C8 H8 0.9300 . ?
C18 C17 1.392(3) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C4 C5 1.414(3) . ?
C4 C3 1.417(4) . ?
C23 C24 1.506(3) . ?
C23 C29 1.534(3) . ?
C23 H23 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C3 C2 1.341(4) . ?
C3 H3 0.9300 . ?
C7 C6 1.387(3) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C5 C6 1.354(4) . ?
C5 H5 0.9300 . ?
C26 C27 1.452(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C24 O25 C26 115.50(18) . . ?
C13 N14 C1 119.99(17) . . ?
C19 C20 C15 120.15(18) . . ?
C19 C20 C21 120.20(18) . . ?
C15 C20 C21 119.65(16) . . ?
C11 C12 C13 116.25(16) . . ?
C11 C12 C15 118.76(16) . . ?
C13 C12 C15 124.86(17) . . ?
C16 C15 C20 116.46(16) . . ?
C16 C15 C12 124.99(17) . . ?
C20 C15 C12 118.52(16) . . ?
C12 C11 C22 118.05(15) . . ?
C12 C11 C10 119.73(17) . . ?
C22 C11 C10 121.95(17) . . ?
C21 C22 C11 122.00(17) . . ?
C21 C22 H22 119.0 . . ?
C11 C22 H22 119.0 . . ?
C22 C21 C20 120.94(17) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C1 C10 C11 116.15(18) . . ?
C1 C10 C9 118.23(17) . . ?
C11 C10 C9 125.62(18) . . ?
C8 C9 C4 116.75(19) . . ?
C8 C9 C10 124.41(17) . . ?
C4 C9 C10 118.6(2) . . ?
N14 C1 C10 123.18(17) . . ?
N14 C1 C2 116.2(2) . . ?
C10 C1 C2 120.5(2) . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N14 C13 C12 122.95(18) . . ?
N14 C13 C23 110.98(17) . . ?
C12 C13 C23 125.89(17) . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C19 C18 C17 119.22(19) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C16 C17 C18 120.60(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 C9 119.1(2) . . ?
C3 C4 C9 119.8(2) . . ?
C24 C23 C13 108.62(17) . . ?
C24 C23 C29 110.04(18) . . ?
C13 C23 C29 111.36(17) . . ?
C24 C23 H23 108.9 . . ?
C13 C23 H23 108.9 . . ?
C29 C23 H23 108.9 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O28 C24 O25 123.0(2) . . ?
O28 C24 C23 125.6(2) . . ?
O25 C24 C23 111.20(17) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O25 C26 C27 108.3(2) . . ?
O25 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
O25 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_171016lxy-3
_database_code_depnum_ccdc_archive 'CCDC 1854961'
_audit_update_record             
;
2018-07-10 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H29 Br Co P S'
_chemical_formula_sum            'C28 H29 Br Co P S'
_chemical_formula_weight         567.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHCoBrSP
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.6717(15)
_cell_length_b                   10.051(2)
_cell_length_c                   14.516(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2432.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      27.9070
_cell_measurement_theta_min      3.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10560
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.335
_diffrn_reflns_theta_min         3.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  18.00   2.00   17.00    --    5.49 -37.00 120.00   35
  2  ω    -59.00 -13.00   2.00   17.00    --    5.49  -5.00 179.00   23
  3  ω    -23.00  23.00   2.00   17.00    --   -4.48 -99.00 -90.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0262733000
_diffrn_orient_matrix_UB_12      0.0000778000
_diffrn_orient_matrix_UB_13      -0.0467277000
_diffrn_orient_matrix_UB_21      -0.0816009000
_diffrn_orient_matrix_UB_22      0.0029923000
_diffrn_orient_matrix_UB_23      -0.0142118000
_diffrn_orient_matrix_UB_31      0.0058147000
_diffrn_orient_matrix_UB_32      0.0424305000
_diffrn_orient_matrix_UB_33      0.0011078000
_diffrn_oxdiff_ac3_digest_frames 
;
01f4208f8ffaa94594a707114c2ce9c60e00081cc9a
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0161f59dc072bf4d415c8d237fb2e4bef077f2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3493
_reflns_number_total             3956
_reflns_odcompleteness_completeness 92.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.024(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.034) H10(0.027) H18A(0.057) H18B(0.057) H18C(0.057)
 H20(0.041) H22(0.033) H23(0.024) H24(0.036) H26(0.029) H31(0.03) H39(0.035)
 H40(0.039) H41(0.031) H43(0.03) H46(0.037) H47A(0.057) H47B(0.057) H47C(0.057)
 H51(0.038) H52A(0.062) H52B(0.062) H52C(0.062) H54A(0.063) H54B(0.063)
 H54C(0.063) H55A(0.056) H55B(0.056) H55C(0.056)
 Fixed X: H5(0.3805) H10(0.2674) H18A(0.3773) H18B(0.4323) H18C(0.3845)
 H20(0.4282) H22(0.1067) H23(0.0741) H24(-0.0338) H26(0.2484) H31(-0.0043) H39(-
 0.0133) H40(0.0417) H41(0.0351) H43(0.1338) H46(0.0186) H47A(0.1439)
 H47B(0.1835) H47C(0.1106) H51(0.3643) H52A(0.132) H52B(0.2124) H52C(0.1907)
 H54A(0.2924) H54B(0.3727) H54C(0.355) H55A(0.3011) H55B(0.3105) H55C(0.2253)
 Fixed Y: H5(0.8739) H10(0.7397) H18A(0.5207) H18B(0.4319) H18C(0.5508)
 H20(0.9435) H22(0.8726) H23(0.4941) H24(0.7891) H26(0.7601) H31(0.5669)
 H39(0.8688) H40(0.771) H41(0.8149) H43(0.6052) H46(0.9426) H47A(0.2917)
 H47B(0.1507) H47C(0.1884) H51(0.8827) H52A(0.0928) H52B(0.0125) H52C(0.0904)
 H54A(0.2066) H54B(0.1795) H54C(0.3216) H55A(0.5488) H55B(0.4178) H55C(0.4802)
 Fixed Z: H5(0.1453) H10(0.1376) H18A(0.2089) H18B(0.2712) H18C(0.3145)
 H20(0.285) H22(0.3403) H23(0.4199) H24(0.5558) H26(0.4121) H31(0.5388)
 H39(0.0638) H40(-0.0668) H41(0.208) H43(-0.0523) H46(0.4539) H47A(0.4719)
 H47B(0.4638) H47C(0.4006) H51(0.4176) H52A(0.2539) H52B(0.2598) H52C(0.1696)
 H54A(0.1002) H54B(0.1532) H54C(0.1135) H55A(0.4405) H55B(0.4981) H55C(0.4833)
;
_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 0.05381(4) 0.35415(8) 0.24286(7) 0.0231(2) Uani 1 1 d . . . . .
Co1 Co 0.19454(5) 0.41123(10) 0.25206(8) 0.0170(2) Uani 1 1 d . . . . .
S1 S 0.20458(13) 0.4669(2) 0.10160(14) 0.0241(5) Uani 1 1 d . . . . .
P1 P 0.16069(11) 0.6200(2) 0.27070(12) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.3147(5) 0.3920(9) 0.2873(6) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.2456(4) 0.7361(8) 0.2752(6) 0.0181(17) Uani 1 1 d . . . . .
C5 C 0.3541(6) 0.8492(10) 0.1990(6) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.3805 0.8739 0.1453 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2919(4) 0.2819(9) 0.2297(6) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.2860(5) 0.7700(9) 0.1942(6) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.2674 0.7397 0.1376 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1390(5) 0.6022(8) 0.0876(6) 0.0199(18) Uani 1 1 d . . . . .
C15 C 0.2293(5) 0.2126(9) 0.2727(6) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.3832(5) 0.4817(10) 0.2689(7) 0.038(3) Uani 1 1 d . . . . .
H18A H 0.3773 0.5207 0.2089 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.4323 0.4319 0.2712 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.3845 0.5508 0.3145 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.3824(5) 0.8909(10) 0.2822(7) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.4282 0.9435 0.2850 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0826(5) 0.8103(10) 0.3787(7) 0.028(2) Uani 1 1 d . . . . .
H22 H 0.1067 0.8726 0.3403 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0643(4) 0.5846(9) 0.4271(5) 0.0196(18) Uani 1 1 d . . . . .
H23 H 0.0741 0.4941 0.4199 0.024 Uiso 1 1 calc R . . . .
C24 C -0.0006(5) 0.7613(10) 0.5081(6) 0.030(2) Uani 1 1 d . . . . .
H24 H -0.0338 0.7891 0.5558 0.036 Uiso 1 1 calc R . . . .
C25 C 0.0983(5) 0.6762(10) 0.3660(5) 0.020(2) Uani 1 1 d . . . . .
C26 C 0.2752(5) 0.7808(10) 0.3578(6) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.2484 0.7601 0.4121 0.029 Uiso 1 1 calc R . . . .
C27 C 0.2145(5) 0.2735(9) 0.3593(6) 0.0221(19) Uani 1 1 d . . . . .
C30 C 0.1098(5) 0.6685(9) 0.1658(5) 0.016(2) Uani 1 1 d . . . . .
C31 C 0.0168(5) 0.6282(10) 0.4974(6) 0.025(2) Uani 1 1 d . . . . .
H31 H -0.0043 0.5669 0.5388 0.030 Uiso 1 1 calc R . . . .
C34 C 0.2665(5) 0.3834(9) 0.3689(6) 0.025(2) Uani 1 1 d . . . . .
C39 C 0.0266(6) 0.8046(11) 0.0699(7) 0.029(2) Uani 1 1 d . . . . .
H39 H -0.0133 0.8688 0.0638 0.035 Uiso 1 1 calc R . . . .
C40 C 0.0582(5) 0.7438(10) -0.0085(7) 0.032(2) Uani 1 1 d . . . . .
H40 H 0.0417 0.7710 -0.0668 0.039 Uiso 1 1 calc R . . . .
C41 C 0.0540(5) 0.7702(10) 0.1562(6) 0.026(2) Uani 1 1 d . . . . .
H41 H 0.0351 0.8149 0.2080 0.031 Uiso 1 1 calc R . . . .
C43 C 0.1130(5) 0.6452(10) 0.0003(6) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.1338 0.6052 -0.0523 0.030 Uiso 1 1 calc R . . . .
C46 C 0.0313(6) 0.8529(10) 0.4481(7) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.0186 0.9426 0.4539 0.037 Uiso 1 1 calc R . . . .
C47 C 0.1581(6) 0.2215(12) 0.4302(7) 0.038(3) Uani 1 1 d . . . . .
H47A H 0.1439 0.2917 0.4719 0.057 Uiso 1 1 calc GR . . . .
H47B H 0.1835 0.1507 0.4638 0.057 Uiso 1 1 calc GR . . . .
H47C H 0.1106 0.1884 0.4006 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.3439(6) 0.8557(10) 0.3610(7) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.3643 0.8827 0.4176 0.038 Uiso 1 1 calc R . . . .
C52 C 0.1873(6) 0.0910(9) 0.2356(8) 0.041(3) Uani 1 1 d . . . . .
H52A H 0.1320 0.0928 0.2539 0.062 Uiso 1 1 calc GR . . . .
H52B H 0.2124 0.0125 0.2598 0.062 Uiso 1 1 calc GR . . . .
H52C H 0.1907 0.0904 0.1696 0.062 Uiso 1 1 calc GR . . . .
C54 C 0.3315(6) 0.2440(11) 0.1413(7) 0.042(3) Uani 1 1 d . . . . .
H54A H 0.2924 0.2066 0.1002 0.063 Uiso 1 1 calc GR . . . .
H54B H 0.3727 0.1795 0.1532 0.063 Uiso 1 1 calc GR . . . .
H54C H 0.3550 0.3216 0.1135 0.063 Uiso 1 1 calc GR . . . .
C55 C 0.2768(6) 0.4650(11) 0.4556(6) 0.038(2) Uani 1 1 d . . . . .
H55A H 0.3011 0.5488 0.4405 0.056 Uiso 1 1 calc GR . . . .
H55B H 0.3105 0.4178 0.4981 0.056 Uiso 1 1 calc GR . . . .
H55C H 0.2253 0.4802 0.4833 0.056 Uiso 1 1 calc GR . . . .


_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 Co1 2.4191(11) . ?
Co1 S1 2.261(2) . ?
Co1 P1 2.190(2) . ?
Co1 C2 2.077(8) . ?
Co1 C6 2.105(8) . ?
Co1 C15 2.101(8) . ?
Co1 C27 2.110(8) . ?
Co1 C34 2.096(8) . ?
S1 C13 1.757(9) . ?
P1 C3 1.836(8) . ?
P1 C25 1.820(8) . ?
P1 C30 1.809(8) . ?
C2 C6 1.438(13) . ?
C2 C18 1.479(12) . ?
C2 C34 1.435(12) . ?
C3 C10 1.396(11) . ?
C3 C26 1.371(12) . ?
C5 H5 0.9300 . ?
C5 C10 1.390(12) . ?
C5 C20 1.362(13) . ?
C6 C15 1.402(12) . ?
C6 C54 1.493(13) . ?
C10 H10 0.9300 . ?
C13 C30 1.403(12) . ?
C13 C43 1.407(12) . ?
C15 C27 1.420(12) . ?
C15 C52 1.508(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C51 1.358(14) . ?
C22 H22 0.9300 . ?
C22 C25 1.385(13) . ?
C22 C46 1.388(14) . ?
C23 H23 0.9300 . ?
C23 C25 1.399(12) . ?
C23 C31 1.363(12) . ?
C24 H24 0.9300 . ?
C24 C31 1.378(14) . ?
C24 C46 1.374(14) . ?
C26 H26 0.9300 . ?
C26 C51 1.372(13) . ?
C27 C34 1.410(13) . ?
C27 C47 1.489(13) . ?
C30 C41 1.389(12) . ?
C31 H31 0.9300 . ?
C34 C55 1.512(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(15) . ?
C39 C41 1.379(13) . ?
C40 H40 0.9300 . ?
C40 C43 1.354(13) . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

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
S1 Co1 Br1 94.42(7) . . ?
P1 Co1 Br1 89.09(6) . . ?
P1 Co1 S1 84.33(9) . . ?
C2 Co1 Br1 158.0(3) . . ?
C2 Co1 S1 100.9(3) . . ?
C2 Co1 P1 107.9(3) . . ?
C2 Co1 C6 40.2(3) . . ?
C2 Co1 C15 67.1(3) . . ?
C2 Co1 C27 66.7(3) . . ?
C2 Co1 C34 40.2(3) . . ?
C6 Co1 Br1 126.4(3) . . ?
C6 Co1 S1 86.9(2) . . ?
C6 Co1 P1 144.0(3) . . ?
C6 Co1 C27 65.6(3) . . ?
C15 Co1 Br1 92.9(2) . . ?
C15 Co1 S1 110.7(2) . . ?
C15 Co1 P1 164.7(3) . . ?
C15 Co1 C6 38.9(3) . . ?
C15 Co1 C27 39.4(3) . . ?
C27 Co1 Br1 92.2(2) . . ?
C27 Co1 S1 149.7(3) . . ?
C27 Co1 P1 125.3(3) . . ?
C34 Co1 Br1 124.6(3) . . ?
C34 Co1 S1 140.6(3) . . ?
C34 Co1 P1 100.1(3) . . ?
C34 Co1 C6 66.5(3) . . ?
C34 Co1 C15 66.4(4) . . ?
C34 Co1 C27 39.2(4) . . ?
C13 S1 Co1 104.9(3) . . ?
C3 P1 Co1 114.5(3) . . ?
C25 P1 Co1 122.6(3) . . ?
C25 P1 C3 102.5(4) . . ?
C30 P1 Co1 105.9(3) . . ?
C30 P1 C3 102.7(4) . . ?
C30 P1 C25 106.8(4) . . ?
C6 C2 Co1 70.9(5) . . ?
C6 C2 C18 124.6(8) . . ?
C18 C2 Co1 130.1(6) . . ?
C34 C2 Co1 70.6(5) . . ?
C34 C2 C6 106.6(8) . . ?
C34 C2 C18 128.2(9) . . ?
C10 C3 P1 119.7(6) . . ?
C26 C3 P1 121.1(6) . . ?
C26 C3 C10 118.9(7) . . ?
C10 C5 H5 119.9 . . ?
C20 C5 H5 119.9 . . ?
C20 C5 C10 120.2(8) . . ?
C2 C6 Co1 68.9(5) . . ?
C2 C6 C54 125.4(8) . . ?
C15 C6 Co1 70.4(4) . . ?
C15 C6 C2 108.7(7) . . ?
C15 C6 C54 125.8(9) . . ?
C54 C6 Co1 129.2(7) . . ?
C3 C10 C5 119.4(8) . . ?
C3 C10 H10 120.3 . . ?
C5 C10 H10 120.3 . . ?
C30 C13 S1 119.3(6) . . ?
C30 C13 C43 118.4(8) . . ?
C43 C13 S1 122.3(7) . . ?
C6 C15 Co1 70.7(5) . . ?
C6 C15 C27 108.0(8) . . ?
C6 C15 C52 126.2(8) . . ?
C27 C15 Co1 70.6(5) . . ?
C27 C15 C52 125.8(8) . . ?
C52 C15 Co1 126.2(6) . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C20 H20 119.9 . . ?
C51 C20 C5 120.2(8) . . ?
C51 C20 H20 119.9 . . ?
C25 C22 H22 119.5 . . ?
C25 C22 C46 120.9(9) . . ?
C46 C22 H22 119.5 . . ?
C25 C23 H23 120.0 . . ?
C31 C23 H23 120.0 . . ?
C31 C23 C25 119.9(9) . . ?
C31 C24 H24 120.1 . . ?
C46 C24 H24 120.1 . . ?
C46 C24 C31 119.8(8) . . ?
C22 C25 P1 120.8(7) . . ?
C22 C25 C23 118.6(8) . . ?
C23 C25 P1 120.6(7) . . ?
C3 C26 H26 119.7 . . ?
C51 C26 C3 120.7(8) . . ?
C51 C26 H26 119.7 . . ?
C15 C27 Co1 69.9(5) . . ?
C15 C27 C47 124.8(9) . . ?
C34 C27 Co1 69.9(5) . . ?
C34 C27 C15 108.5(7) . . ?
C34 C27 C47 126.5(9) . . ?
C47 C27 Co1 129.9(6) . . ?
C13 C30 P1 113.0(6) . . ?
C41 C30 P1 126.6(7) . . ?
C41 C30 C13 120.0(7) . . ?
C23 C31 C24 121.2(8) . . ?
C23 C31 H31 119.4 . . ?
C24 C31 H31 119.4 . . ?
C2 C34 Co1 69.2(5) . . ?
C2 C34 C55 126.2(9) . . ?
C27 C34 Co1 70.9(5) . . ?
C27 C34 C2 108.1(8) . . ?
C27 C34 C55 125.2(8) . . ?
C55 C34 Co1 131.8(6) . . ?
C40 C39 H39 119.8 . . ?
C41 C39 H39 119.8 . . ?
C41 C39 C40 120.4(9) . . ?
C39 C40 H40 120.1 . . ?
C43 C40 C39 119.9(8) . . ?
C43 C40 H40 120.1 . . ?
C30 C41 H41 120.1 . . ?
C39 C41 C30 119.8(9) . . ?
C39 C41 H41 120.1 . . ?
C13 C43 H43 119.4 . . ?
C40 C43 C13 121.2(9) . . ?
C40 C43 H43 119.4 . . ?
C22 C46 H46 120.3 . . ?
C24 C46 C22 119.4(9) . . ?
C24 C46 H46 120.3 . . ?
C27 C47 H47A 109.5 . . ?
C27 C47 H47B 109.5 . . ?
C27 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C20 C51 C26 120.5(9) . . ?
C20 C51 H51 119.7 . . ?
C26 C51 H51 119.7 . . ?
C15 C52 H52A 109.5 . . ?
C15 C52 H52B 109.5 . . ?
C15 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C6 C54 H54A 109.5 . . ?
C6 C54 H54B 109.5 . . ?
C6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
C34 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

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 S1 C13 C30 14.5(7) . . . . ?
Co1 S1 C13 C43 -164.1(6) . . . . ?
Co1 P1 C3 C10 75.3(7) . . . . ?
Co1 P1 C3 C26 -98.5(7) . . . . ?
Co1 P1 C25 C22 175.8(6) . . . . ?
Co1 P1 C25 C23 -5.2(8) . . . . ?
Co1 P1 C30 C13 -31.9(6) . . . . ?
Co1 P1 C30 C41 155.3(7) . . . . ?
Co1 C2 C6 C15 -59.3(6) . . . . ?
Co1 C2 C6 C54 123.8(9) . . . . ?
Co1 C2 C34 C27 60.6(6) . . . . ?
Co1 C2 C34 C55 -127.2(9) . . . . ?
Co1 C6 C15 C27 -61.1(6) . . . . ?
Co1 C6 C15 C52 121.3(9) . . . . ?
Co1 C15 C27 C34 -59.4(6) . . . . ?
Co1 C15 C27 C47 125.2(8) . . . . ?
Co1 C27 C34 C2 -59.5(5) . . . . ?
Co1 C27 C34 C55 128.2(8) . . . . ?
S1 C13 C30 P1 10.8(9) . . . . ?
S1 C13 C30 C41 -175.9(6) . . . . ?
S1 C13 C43 C40 175.4(7) . . . . ?
P1 C3 C10 C5 -174.8(7) . . . . ?
P1 C3 C26 C51 172.8(7) . . . . ?
P1 C30 C41 C39 173.1(7) . . . . ?
C2 C6 C15 Co1 58.3(6) . . . . ?
C2 C6 C15 C27 -2.8(9) . . . . ?
C2 C6 C15 C52 179.6(8) . . . . ?
C3 P1 C25 C22 45.6(8) . . . . ?
C3 P1 C25 C23 -135.4(7) . . . . ?
C3 P1 C30 C13 88.5(6) . . . . ?
C3 P1 C30 C41 -84.2(8) . . . . ?
C3 C26 C51 C20 2.3(14) . . . . ?
C5 C20 C51 C26 -1.6(15) . . . . ?
C6 C2 C34 Co1 -62.2(6) . . . . ?
C6 C2 C34 C27 -1.6(9) . . . . ?
C6 C2 C34 C55 170.6(8) . . . . ?
C6 C15 C27 Co1 61.1(6) . . . . ?
C6 C15 C27 C34 1.7(9) . . . . ?
C6 C15 C27 C47 -173.6(8) . . . . ?
C10 C3 C26 C51 -1.0(13) . . . . ?
C10 C5 C20 C51 -0.3(15) . . . . ?
C13 C30 C41 C39 0.8(13) . . . . ?
C15 C27 C34 Co1 59.4(6) . . . . ?
C15 C27 C34 C2 0.0(9) . . . . ?
C15 C27 C34 C55 -172.3(8) . . . . ?
C18 C2 C6 Co1 -126.1(8) . . . . ?
C18 C2 C6 C15 174.7(8) . . . . ?
C18 C2 C6 C54 -2.3(14) . . . . ?
C18 C2 C34 Co1 126.2(9) . . . . ?
C18 C2 C34 C27 -173.2(8) . . . . ?
C18 C2 C34 C55 -1.0(14) . . . . ?
C20 C5 C10 C3 1.5(14) . . . . ?
C25 P1 C3 C10 -149.7(7) . . . . ?
C25 P1 C3 C26 36.5(8) . . . . ?
C25 P1 C30 C13 -164.0(7) . . . . ?
C25 P1 C30 C41 23.2(8) . . . . ?
C25 C22 C46 C24 3.8(15) . . . . ?
C25 C23 C31 C24 1.9(12) . . . . ?
C26 C3 C10 C5 -0.9(12) . . . . ?
C30 P1 C3 C10 -39.1(8) . . . . ?
C30 P1 C3 C26 147.2(7) . . . . ?
C30 P1 C25 C22 -62.0(8) . . . . ?
C30 P1 C25 C23 117.0(7) . . . . ?
C30 C13 C43 C40 -3.2(12) . . . . ?
C31 C23 C25 P1 -179.0(6) . . . . ?
C31 C23 C25 C22 0.0(12) . . . . ?
C31 C24 C46 C22 -1.8(14) . . . . ?
C34 C2 C6 Co1 62.0(5) . . . . ?
C34 C2 C6 C15 2.7(9) . . . . ?
C34 C2 C6 C54 -174.3(8) . . . . ?
C39 C40 C43 C13 0.0(13) . . . . ?
C40 C39 C41 C30 -4.0(14) . . . . ?
C41 C39 C40 C43 3.6(14) . . . . ?
C43 C13 C30 P1 -170.6(6) . . . . ?
C43 C13 C30 C41 2.7(12) . . . . ?
C46 C22 C25 P1 176.2(7) . . . . ?
C46 C22 C25 C23 -2.9(13) . . . . ?
C46 C24 C31 C23 -1.0(13) . . . . ?
C47 C27 C34 Co1 -125.3(9) . . . . ?
C47 C27 C34 C2 175.2(8) . . . . ?
C47 C27 C34 C55 2.9(14) . . . . ?
C52 C15 C27 Co1 -121.2(9) . . . . ?
C52 C15 C27 C34 179.4(8) . . . . ?
C52 C15 C27 C47 4.0(13) . . . . ?
C54 C6 C15 Co1 -124.7(9) . . . . ?
C54 C6 C15 C27 174.2(8) . . . . ?
C54 C6 C15 C52 -3.4(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 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.813

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.976(19)
2 0.024(19)

