# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_CS014
_database_code_depnum_ccdc_archive 'CCDC 1943517'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H41 Au Cl N2 P3'
_chemical_formula_sum            'C46 H41 Au Cl N2 P3'
_chemical_formula_weight         947.13

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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5516(7)
_cell_length_b                   12.9246(2)
_cell_length_c                   17.7238(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.431(4)
_cell_angle_gamma                90
_cell_volume                     4013.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      4.2120
_cell_measurement_theta_max      74.6050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    8.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            16094
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         71.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7808
_reflns_number_gt                6946
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_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)+(0.0439P)²+2.8767P] 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         7808
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_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
Au1 Au 0.62143(2) 0.68383(2) 0.74099(2) 0.01956(6) Uani 1 1 d . . . . .
Cl1 Cl 0.75215(5) 0.69085(7) 0.74611(6) 0.03253(19) Uani 1 1 d . . . . .
P1 P 0.49398(4) 0.68930(6) 0.73748(4) 0.01643(15) Uani 1 1 d . . . . .
P2 P 0.50248(4) 0.45654(6) 0.71091(4) 0.01790(15) Uani 1 1 d . . . . .
P3 P 0.48909(4) 0.81256(6) 0.88896(4) 0.01756(15) Uani 1 1 d . . . . .
N1 N 0.30782(17) 0.5670(2) 0.66830(17) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.35841(17) 0.5873(2) 0.87472(16) 0.0263(6) Uani 1 1 d . . . . .
C1 C 0.45176(18) 0.5715(2) 0.70543(17) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.37220(18) 0.5684(2) 0.68592(17) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.43270(19) 0.3534(2) 0.69525(18) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.3724(2) 0.3418(3) 0.7430(2) 0.0268(7) Uani 1 1 d . . . . .
H4 H 0.368934 0.386027 0.785463 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3180(2) 0.2660(3) 0.7281(2) 0.0301(7) Uani 1 1 d . . . . .
H5 H 0.278104 0.257336 0.761494 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3205(2) 0.2022(3) 0.6653(2) 0.0286(7) Uani 1 1 d . . . . .
H6 H 0.282479 0.150892 0.655439 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3793(2) 0.2145(3) 0.6172(2) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.381416 0.171188 0.574020 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4355(2) 0.2898(3) 0.63146(19) 0.0242(6) Uani 1 1 d . . . . .
H8 H 0.475418 0.297823 0.598038 0.029 Uiso 1 1 calc R U . . .
C9 C 0.55773(19) 0.4390(2) 0.80013(18) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.5197(2) 0.4259(3) 0.86673(19) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.465529 0.426786 0.865251 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5617(2) 0.4115(3) 0.93523(19) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.535914 0.402911 0.980428 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6412(2) 0.4095(3) 0.93795(19) 0.0262(7) Uani 1 1 d . . . . .
H12 H 0.669494 0.397431 0.984501 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6789(2) 0.4254(3) 0.8722(2) 0.0294(7) Uani 1 1 d . . . . .
H13 H 0.733052 0.425350 0.873818 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6369(2) 0.4414(3) 0.80354(19) 0.0256(7) Uani 1 1 d . . . . .
H14 H 0.662806 0.453945 0.758900 0.031 Uiso 1 1 calc R U . . .
C15 C 0.56931(17) 0.4393(2) 0.63796(17) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.61974(19) 0.3562(3) 0.64024(19) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.621813 0.310374 0.682218 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6669(2) 0.3401(3) 0.5816(2) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.702078 0.284171 0.583736 0.033 Uiso 1 1 calc R U . . .
C18 C 0.66266(19) 0.4059(3) 0.51942(19) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.694370 0.394197 0.478655 0.032 Uiso 1 1 calc R U . . .
C19 C 0.61200(19) 0.4888(3) 0.51688(18) 0.0248(7) Uani 1 1 d . . . . .
H19 H 0.609072 0.533633 0.474324 0.030 Uiso 1 1 calc R U . . .
C20 C 0.56573(18) 0.5061(3) 0.57647(18) 0.0221(6) Uani 1 1 d . . . . .
H20 H 0.531783 0.563423 0.575194 0.027 Uiso 1 1 calc R U . . .
C21 C 0.45643(18) 0.7158(2) 0.82750(17) 0.0189(6) Uani 1 1 d . . . . .
C22 C 0.40253(18) 0.6463(2) 0.85453(17) 0.0197(6) Uani 1 1 d . . . . .
C23 C 0.41202(19) 0.8445(2) 0.94799(18) 0.0211(6) Uani 1 1 d . . . . .
C24 C 0.42192(19) 0.8405(2) 1.02692(19) 0.0218(6) Uani 1 1 d . . . . .
H24 H 0.470858 0.826823 1.050622 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3598(2) 0.8567(3) 1.0702(2) 0.0276(7) Uani 1 1 d . . . . .
H25 H 0.366135 0.852833 1.123737 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2889(2) 0.8784(3) 1.0360(2) 0.0278(7) Uani 1 1 d . . . . .
H26 H 0.246794 0.889994 1.066257 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2786(2) 0.8835(3) 0.9577(2) 0.0278(7) Uani 1 1 d . . . . .
H27 H 0.229812 0.899379 0.934492 0.033 Uiso 1 1 calc R U . . .
C28 C 0.33988(19) 0.8652(3) 0.91371(19) 0.0239(6) Uani 1 1 d . . . . .
H28 H 0.332820 0.866791 0.860160 0.029 Uiso 1 1 calc R U . . .
C29 C 0.57054(18) 0.7817(3) 0.95219(17) 0.0194(6) Uani 1 1 d . . . . .
C30 C 0.5958(2) 0.6805(2) 0.95929(19) 0.0220(6) Uani 1 1 d . . . . .
H30 H 0.574235 0.628135 0.927011 0.026 Uiso 1 1 calc R U . . .
C31 C 0.6534(2) 0.6559(3) 1.0143(2) 0.0278(7) Uani 1 1 d . . . . .
H31 H 0.671062 0.586616 1.019552 0.033 Uiso 1 1 calc R U . . .
C32 C 0.68466(19) 0.7331(3) 1.06124(19) 0.0266(7) Uani 1 1 d . . . . .
H32 H 0.723008 0.715914 1.099281 0.032 Uiso 1 1 calc R U . . .
C33 C 0.66065(19) 0.8342(3) 1.05320(19) 0.0239(7) Uani 1 1 d . . . . .
H33 H 0.682981 0.886320 1.085170 0.029 Uiso 1 1 calc R U . . .
C34 C 0.60393(19) 0.8600(3) 0.99853(19) 0.0227(6) Uani 1 1 d . . . . .
H34 H 0.587791 0.929844 0.992422 0.027 Uiso 1 1 calc R U . . .
C35 C 0.51904(19) 0.9231(2) 0.83615(18) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.4687(2) 1.0041(3) 0.8157(2) 0.0271(7) Uani 1 1 d . . . . .
H36 H 0.419501 1.006562 0.835156 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4912(2) 1.0799(3) 0.7671(2) 0.0337(8) Uani 1 1 d . . . . .
H37 H 0.457403 1.135149 0.753595 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5624(2) 1.0762(3) 0.7379(2) 0.0362(9) Uani 1 1 d . . . . .
H38 H 0.576483 1.127591 0.703048 0.043 Uiso 1 1 calc R U . . .
C39 C 0.6139(2) 0.9973(3) 0.7593(2) 0.0320(8) Uani 1 1 d . . . . .
H39 H 0.662900 0.994998 0.739340 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5926(2) 0.9227(3) 0.81001(19) 0.0255(7) Uani 1 1 d . . . . .
H40 H 0.628137 0.871126 0.827084 0.031 Uiso 1 1 calc R U . . .
C41 C 0.46191(18) 0.7957(2) 0.67261(18) 0.0202(6) Uani 1 1 d . . . . .
H41 H 0.491325 0.858440 0.690054 0.024 Uiso 1 1 calc R U . . .
C42 C 0.37742(19) 0.8250(3) 0.6739(2) 0.0231(6) Uani 1 1 d . . . . .
H42A H 0.345445 0.766763 0.654324 0.028 Uiso 1 1 calc R U . . .
H42B H 0.364523 0.838794 0.726632 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3606(2) 0.9212(3) 0.6256(2) 0.0277(7) Uani 1 1 d . . . . .
H43A H 0.305444 0.937411 0.625392 0.033 Uiso 1 1 calc R U . . .
H43B H 0.389174 0.980789 0.648093 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3829(2) 0.9052(3) 0.5447(2) 0.0330(8) Uani 1 1 d . . . . .
H44A H 0.374929 0.970468 0.516031 0.040 Uiso 1 1 calc R U . . .
H44B H 0.349723 0.851576 0.520099 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4661(2) 0.8722(3) 0.5425(2) 0.0332(8) Uani 1 1 d . . . . .
H45A H 0.499456 0.929715 0.561043 0.040 Uiso 1 1 calc R U . . .
H45B H 0.477693 0.857330 0.489655 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4833(2) 0.7757(3) 0.59136(19) 0.0264(7) Uani 1 1 d . . . . .
H46A H 0.453743 0.716080 0.570133 0.032 Uiso 1 1 calc R U . . .
H46B H 0.538233 0.758539 0.591031 0.032 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
Au1 P1 2.2353(8) . ?
Au1 Cl1 2.2925(8) . ?
P1 C1 1.772(3) . ?
P1 C21 1.795(3) . ?
P1 C41 1.858(3) . ?
P2 C1 1.731(3) . ?
P2 C15 1.811(3) . ?
P2 C9 1.819(3) . ?
P2 C3 1.820(3) . ?
P3 C21 1.733(3) . ?
P3 C35 1.804(3) . ?
P3 C23 1.807(3) . ?
P3 C29 1.807(3) . ?
N1 C2 1.154(5) . ?
N2 C22 1.159(5) . ?
C1 C2 1.419(4) . ?
C3 C8 1.401(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.383(5) . ?
C5 C6 1.387(6) . ?
C6 C7 1.387(5) . ?
C7 C8 1.398(5) . ?
C9 C14 1.387(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.395(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.400(5) . ?
C15 C20 1.389(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.388(5) . ?
C21 C22 1.410(5) . ?
C23 C28 1.397(5) . ?
C23 C24 1.400(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.386(5) . ?
C29 C30 1.385(5) . ?
C29 C34 1.409(5) . ?
C30 C31 1.397(5) . ?
C31 C32 1.392(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.388(5) . ?
C35 C40 1.398(5) . ?
C35 C36 1.402(5) . ?
C36 C37 1.377(5) . ?
C37 C38 1.382(6) . ?
C38 C39 1.400(6) . ?
C39 C40 1.384(5) . ?
C41 C46 1.532(5) . ?
C41 C42 1.532(5) . ?
C42 C43 1.528(4) . ?
C43 C44 1.523(5) . ?
C44 C45 1.524(6) . ?
C45 C46 1.538(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 175.87(3) . . ?
C1 P1 C21 106.28(15) . . ?
C1 P1 C41 109.42(15) . . ?
C21 P1 C41 107.14(15) . . ?
C1 P1 Au1 112.35(11) . . ?
C21 P1 Au1 113.66(11) . . ?
C41 P1 Au1 107.83(10) . . ?
C1 P2 C15 114.74(15) . . ?
C1 P2 C9 113.66(15) . . ?
C15 P2 C9 105.72(15) . . ?
C1 P2 C3 106.31(15) . . ?
C15 P2 C3 105.04(15) . . ?
C9 P2 C3 111.10(15) . . ?
C21 P3 C35 109.95(15) . . ?
C21 P3 C23 107.33(15) . . ?
C35 P3 C23 111.78(15) . . ?
C21 P3 C29 116.76(15) . . ?
C35 P3 C29 104.61(15) . . ?
C23 P3 C29 106.44(15) . . ?
C2 C1 P2 119.0(2) . . ?
C2 C1 P1 119.3(2) . . ?
P2 C1 P1 121.03(18) . . ?
N1 C2 C1 178.3(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 P2 119.8(3) . . ?
C4 C3 P2 120.8(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C5 C6 121.3(3) . . ?
C7 C6 C5 119.1(3) . . ?
C6 C7 C8 120.7(3) . . ?
C7 C8 C3 119.8(3) . . ?
C14 C9 C10 119.5(3) . . ?
C14 C9 P2 121.0(2) . . ?
C10 C9 P2 119.5(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 120.6(3) . . ?
C13 C12 C11 119.6(3) . . ?
C12 C13 C14 120.0(3) . . ?
C9 C14 C13 120.5(3) . . ?
C20 C15 C16 120.1(3) . . ?
C20 C15 P2 118.9(2) . . ?
C16 C15 P2 120.9(3) . . ?
C17 C16 C15 120.2(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 120.0(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C15 119.7(3) . . ?
C22 C21 P3 116.7(2) . . ?
C22 C21 P1 118.0(2) . . ?
P3 C21 P1 124.83(19) . . ?
N2 C22 C21 177.9(3) . . ?
C28 C23 C24 119.8(3) . . ?
C28 C23 P3 118.8(2) . . ?
C24 C23 P3 121.2(3) . . ?
C25 C24 C23 119.5(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C27 120.5(3) . . ?
C28 C27 C26 119.7(3) . . ?
C27 C28 C23 120.1(3) . . ?
C30 C29 C34 120.4(3) . . ?
C30 C29 P3 120.1(2) . . ?
C34 C29 P3 119.3(3) . . ?
C29 C30 C31 119.5(3) . . ?
C32 C31 C30 119.8(3) . . ?
C33 C32 C31 120.7(3) . . ?
C32 C33 C34 120.2(3) . . ?
C33 C34 C29 119.3(3) . . ?
C40 C35 C36 119.8(3) . . ?
C40 C35 P3 118.2(3) . . ?
C36 C35 P3 121.8(3) . . ?
C37 C36 C35 119.5(3) . . ?
C36 C37 C38 120.6(4) . . ?
C37 C38 C39 120.5(3) . . ?
C40 C39 C38 119.2(4) . . ?
C39 C40 C35 120.2(3) . . ?
C46 C41 C42 110.4(3) . . ?
C46 C41 P1 112.0(2) . . ?
C42 C41 P1 115.5(2) . . ?
C43 C42 C41 110.3(3) . . ?
C44 C43 C42 111.5(3) . . ?
C43 C44 C45 111.2(3) . . ?
C44 C45 C46 111.7(3) . . ?
C41 C46 C45 109.9(3) . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_CS041
_database_code_depnum_ccdc_archive 'CCDC 1943521'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 Au Cl N2 P3'
_chemical_formula_sum            'C44 H39 Au Cl N2 P3'
_chemical_formula_weight         921.10

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8276(2)
_cell_length_b                   33.9018(4)
_cell_length_c                   11.4594(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.030(2)
_cell_angle_gamma                90
_cell_volume                     3871.21(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16484
_cell_measurement_theta_min      4.3520
_cell_measurement_theta_max      76.1570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    9.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            31090
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.391
_diffrn_reflns_theta_max         74.977
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7947
_reflns_number_gt                7619
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_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)+(0.0160P)²+12.4992P] 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         7947
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_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
Au1 Au 0.40818(2) 0.31709(2) 0.06020(2) 0.01448(4) Uani 1 1 d . . . . .
P1 P 0.28960(8) 0.34621(2) 0.15813(7) 0.01410(15) Uani 1 1 d . . . . .
P2 P 0.55196(8) 0.37483(2) 0.38618(8) 0.01564(15) Uani 1 1 d . . . . .
P3 P 0.17981(8) 0.39927(2) -0.07871(8) 0.01620(15) Uani 1 1 d . . . . .
Cl1 Cl 0.50807(8) 0.27858(2) -0.04286(7) 0.01938(15) Uani 1 1 d . . . . .
N1 N 0.2440(3) 0.41569(9) 0.3937(3) 0.0268(7) Uani 1 1 d . . . . .
N2 N -0.0585(3) 0.39105(10) 0.0771(3) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.3805(3) 0.37408(9) 0.2989(3) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.3049(3) 0.39691(10) 0.3500(3) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.5926(3) 0.35781(9) 0.5470(3) 0.0185(6) Uani 1 1 d . . . . .
C4 C 0.4925(3) 0.34363(10) 0.5836(3) 0.0212(7) Uani 1 1 d . . . . .
H4 H 0.401403 0.344304 0.525464 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5249(4) 0.32852(11) 0.7046(3) 0.0230(7) Uani 1 1 d . . . . .
H5 H 0.456100 0.318841 0.728857 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6571(4) 0.32751(10) 0.7899(3) 0.0239(7) Uani 1 1 d . . . . .
H6 H 0.678769 0.317325 0.872795 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7584(4) 0.34138(11) 0.7545(3) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.849278 0.340490 0.813140 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7267(3) 0.35654(11) 0.6335(3) 0.0230(7) Uani 1 1 d . . . . .
H8 H 0.795902 0.366019 0.609331 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6423(3) 0.34287(9) 0.3220(3) 0.0173(6) Uani 1 1 d . . . . .
C10 C 0.6652(3) 0.30382(10) 0.3653(3) 0.0191(6) Uani 1 1 d . . . . .
H10 H 0.633756 0.294754 0.427263 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7340(3) 0.27856(10) 0.3169(4) 0.0237(7) Uani 1 1 d . . . . .
H11 H 0.747904 0.251849 0.344041 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7826(3) 0.29226(11) 0.2288(4) 0.0258(8) Uani 1 1 d . . . . .
H12 H 0.830489 0.274905 0.196405 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7618(3) 0.33103(11) 0.1878(3) 0.0244(7) Uani 1 1 d . . . . .
H13 H 0.796835 0.340238 0.128580 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6901(3) 0.35653(10) 0.2326(3) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.673735 0.382941 0.202855 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6268(4) 0.42381(10) 0.4024(3) 0.0211(7) Uani 1 1 d . . . . .
C16 C 0.5489(4) 0.45742(10) 0.3915(4) 0.0255(7) Uani 1 1 d . . . . .
H16 H 0.455526 0.454957 0.371809 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6081(4) 0.49462(11) 0.4095(4) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.554789 0.517471 0.402213 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7443(5) 0.49848(12) 0.4379(4) 0.0358(9) Uani 1 1 d . . . . .
H18 H 0.784544 0.523875 0.451052 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8213(4) 0.46513(12) 0.4470(4) 0.0336(9) Uani 1 1 d . . . . .
H19 H 0.914248 0.467775 0.464693 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7640(4) 0.42791(11) 0.4305(4) 0.0274(8) Uani 1 1 d . . . . .
H20 H 0.817983 0.405177 0.438331 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1629(3) 0.37745(9) 0.0511(3) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.0424(3) 0.38533(9) 0.0670(3) 0.0206(7) Uani 1 1 d . . . . .
C23 C 0.3515(3) 0.41399(10) -0.0443(3) 0.0203(7) Uani 1 1 d . . . . .
C24 C 0.4162(4) 0.43887(10) 0.0582(3) 0.0230(7) Uani 1 1 d . . . . .
H24 H 0.372389 0.446566 0.112058 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5450(4) 0.45247(11) 0.0817(4) 0.0281(8) Uani 1 1 d . . . . .
H25 H 0.588534 0.469977 0.150309 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6095(4) 0.44037(11) 0.0048(4) 0.0318(9) Uani 1 1 d . . . . .
H26 H 0.697408 0.449659 0.020765 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5471(4) 0.41491(12) -0.0950(4) 0.0348(9) Uani 1 1 d . . . . .
H27 H 0.593084 0.406324 -0.146084 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4174(4) 0.40177(11) -0.1212(4) 0.0290(8) Uani 1 1 d . . . . .
H28 H 0.373975 0.384616 -0.190801 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1261(3) 0.36977(10) -0.2225(3) 0.0184(6) Uani 1 1 d . . . . .
C30 C 0.1120(4) 0.38775(10) -0.3365(3) 0.0247(7) Uani 1 1 d . . . . .
H30 H 0.131240 0.415034 -0.338127 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0699(4) 0.36579(11) -0.4476(4) 0.0255(7) Uani 1 1 d . . . . .
H31 H 0.061885 0.377902 -0.525007 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0395(4) 0.32611(11) -0.4453(3) 0.0243(7) Uani 1 1 d . . . . .
H32 H 0.009385 0.311168 -0.521486 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0531(4) 0.30818(10) -0.3320(3) 0.0229(7) Uani 1 1 d . . . . .
H33 H 0.032454 0.280990 -0.330855 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0968(3) 0.32991(10) -0.2204(3) 0.0186(6) Uani 1 1 d . . . . .
H34 H 0.106581 0.317565 -0.142858 0.022 Uiso 1 1 calc R U . . .
C35 C 0.0739(4) 0.44264(10) -0.1274(3) 0.0210(7) Uani 1 1 d . . . . .
C36 C 0.1254(4) 0.48009(11) -0.1245(4) 0.0366(10) Uani 1 1 d . . . . .
H36 H 0.219715 0.483872 -0.094597 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0392(5) 0.51233(13) -0.1654(5) 0.0509(13) Uani 1 1 d . . . . .
H37 H 0.074598 0.537998 -0.164931 0.061 Uiso 1 1 calc R U . . .
C38 C -0.0979(5) 0.50688(13) -0.2067(5) 0.0449(11) Uani 1 1 d . . . . .
H38 H -0.156323 0.529004 -0.230412 0.054 Uiso 1 1 calc R U . . .
C39 C -0.1499(4) 0.46947(13) -0.2137(4) 0.0386(10) Uani 1 1 d . . . . .
H39 H -0.244358 0.465735 -0.245315 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0647(4) 0.43730(11) -0.1745(4) 0.0309(8) Uani 1 1 d . . . . .
H40 H -0.100835 0.411509 -0.179807 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2038(3) 0.30470(9) 0.2065(3) 0.0179(6) Uani 1 1 d . . . . .
C42 C 0.3133(4) 0.27520(10) 0.2818(3) 0.0226(7) Uani 1 1 d . . . . .
H42A H 0.354478 0.264158 0.226568 0.034 Uiso 1 1 calc R U . . .
H42B H 0.273425 0.253885 0.313276 0.034 Uiso 1 1 calc R U . . .
H42C H 0.381897 0.288696 0.353599 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1316(3) 0.31781(10) 0.2913(3) 0.0202(7) Uani 1 1 d . . . . .
H43A H 0.065055 0.338081 0.247433 0.030 Uiso 1 1 calc R U . . .
H43B H 0.197098 0.328626 0.370653 0.030 Uiso 1 1 calc R U . . .
H43C H 0.086354 0.295096 0.309971 0.030 Uiso 1 1 calc R U . . .
C44 C 0.1037(4) 0.28432(10) 0.0878(3) 0.0235(7) Uani 1 1 d . . . . .
H44A H 0.032254 0.302881 0.040419 0.035 Uiso 1 1 calc R U . . .
H44B H 0.064543 0.261428 0.112973 0.035 Uiso 1 1 calc R U . . .
H44C H 0.150222 0.275625 0.034245 0.035 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
Au1 P1 2.2382(8) . ?
Au1 Cl1 2.2953(7) . ?
P1 C21 1.786(3) . ?
P1 C1 1.795(3) . ?
P1 C41 1.885(3) . ?
P2 C1 1.730(3) . ?
P2 C9 1.799(3) . ?
P2 C3 1.813(3) . ?
P2 C15 1.825(3) . ?
P3 C21 1.734(3) . ?
P3 C35 1.813(3) . ?
P3 C23 1.813(3) . ?
P3 C29 1.818(3) . ?
N1 C2 1.162(5) . ?
N2 C22 1.158(5) . ?
C1 C2 1.409(5) . ?
C3 C4 1.392(5) . ?
C3 C8 1.403(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.395(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C20 1.399(5) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.412(5) . ?
C23 C24 1.392(5) . ?
C23 C28 1.396(5) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.391(5) . ?
C29 C30 1.395(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 C40 1.394(5) . ?
C36 C37 1.394(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.532(4) . ?
C41 C44 1.532(5) . ?
C41 C42 1.533(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 170.76(3) . . ?
C21 P1 C1 107.98(15) . . ?
C21 P1 C41 108.06(15) . . ?
C1 P1 C41 106.79(15) . . ?
C21 P1 Au1 110.75(11) . . ?
C1 P1 Au1 117.53(11) . . ?
C41 P1 Au1 105.30(11) . . ?
C1 P2 C9 112.78(15) . . ?
C1 P2 C3 111.19(16) . . ?
C9 P2 C3 105.63(15) . . ?
C1 P2 C15 113.91(16) . . ?
C9 P2 C15 107.39(16) . . ?
C3 P2 C15 105.33(15) . . ?
C21 P3 C35 110.09(16) . . ?
C21 P3 C23 111.97(16) . . ?
C35 P3 C23 108.37(16) . . ?
C21 P3 C29 116.06(15) . . ?
C35 P3 C29 103.17(15) . . ?
C23 P3 C29 106.60(16) . . ?
C2 C1 P2 114.7(2) . . ?
C2 C1 P1 117.3(2) . . ?
P2 C1 P1 127.91(19) . . ?
N1 C2 C1 179.1(4) . . ?
C4 C3 C8 119.3(3) . . ?
C4 C3 P2 120.6(3) . . ?
C8 C3 P2 120.0(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C14 C9 C10 120.6(3) . . ?
C14 C9 P2 121.2(3) . . ?
C10 C9 P2 118.2(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C16 C15 C20 119.3(3) . . ?
C16 C15 P2 120.4(3) . . ?
C20 C15 P2 120.2(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 P3 116.3(2) . . ?
C22 C21 P1 121.6(2) . . ?
P3 C21 P1 122.12(19) . . ?
N2 C22 C21 178.0(4) . . ?
C24 C23 C28 120.0(3) . . ?
C24 C23 P3 119.0(3) . . ?
C28 C23 P3 121.0(3) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C34 C29 C30 119.9(3) . . ?
C34 C29 P3 120.9(3) . . ?
C30 C29 P3 119.2(3) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C36 C35 C40 119.5(3) . . ?
C36 C35 P3 122.5(3) . . ?
C40 C35 P3 118.0(3) . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C43 C41 C44 109.5(3) . . ?
C43 C41 C42 107.9(3) . . ?
C44 C41 C42 109.1(3) . . ?
C43 C41 P1 113.7(2) . . ?
C44 C41 P1 109.5(2) . . ?
C42 C41 P1 106.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_CS016
_database_code_depnum_ccdc_archive 'CCDC 1943520'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C46 H35 N2 P3), (C H2 Cl2)'
_chemical_formula_sum            'C47 H37 Cl2 N2 P3'
_chemical_formula_weight         793.59

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.3342(2)
_cell_length_b                   22.3144(11)
_cell_length_c                   17.0157(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.007(2)
_cell_angle_gamma                90
_cell_volume                     3921.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21011
_cell_measurement_theta_min      3.2280
_cell_measurement_theta_max      76.0590

_exptl_crystal_description       block
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            33692
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         70.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15150
_reflns_number_gt                14662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.6871P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.403(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15150
_refine_ls_number_parameters     974
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_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
P1A P 0.04808(6) 0.40230(3) 0.67397(4) 0.01216(13) Uani 1 1 d . . . . .
P2A P 0.20652(6) 0.50817(3) 0.72381(4) 0.01148(13) Uani 1 1 d . . . . .
P3A P 0.08108(6) 0.35893(3) 0.50626(4) 0.01118(13) Uani 1 1 d . . . . .
N1A N -0.1185(2) 0.55425(11) 0.64080(14) 0.0185(5) Uani 1 1 d . . . . .
N2A N -0.2388(2) 0.42662(12) 0.52441(15) 0.0216(5) Uani 1 1 d . . . . .
C1A C 0.0561(3) 0.48186(12) 0.69400(16) 0.0139(5) Uani 1 1 d . . . . .
C2A C -0.0387(3) 0.52209(12) 0.66481(16) 0.0138(5) Uani 1 1 d . . . . .
C3A C 0.1923(3) 0.58127(12) 0.76812(16) 0.0151(5) Uani 1 1 d . . . . .
C4A C 0.0796(3) 0.59602(14) 0.80682(18) 0.0203(6) Uani 1 1 d . . . . .
H4A H 0.011850 0.567490 0.810439 0.024 Uiso 1 1 calc R U . . .
C5A C 0.0669(3) 0.65238(16) 0.8399(2) 0.0271(7) Uani 1 1 d . . . . .
H5A H -0.010061 0.662643 0.865741 0.032 Uiso 1 1 calc R U . . .
C6A C 0.1662(3) 0.69373(14) 0.8355(2) 0.0273(7) Uani 1 1 d . . . . .
H6A H 0.156042 0.732642 0.857043 0.033 Uiso 1 1 calc R U . . .
C7A C 0.2802(3) 0.67885(14) 0.7997(2) 0.0254(7) Uani 1 1 d . . . . .
H7A H 0.349155 0.706979 0.798541 0.031 Uiso 1 1 calc R U . . .
C8A C 0.2936(3) 0.62285(14) 0.76578(18) 0.0208(6) Uani 1 1 d . . . . .
H8A H 0.371473 0.612665 0.740903 0.025 Uiso 1 1 calc R U . . .
C9A C 0.2841(3) 0.45920(12) 0.79555(17) 0.0140(5) Uani 1 1 d . . . . .
C10A C 0.2801(3) 0.47282(13) 0.87535(17) 0.0174(5) Uani 1 1 d . . . . .
H10A H 0.238113 0.508283 0.891898 0.021 Uiso 1 1 calc R U . . .
C11A C 0.3378(3) 0.43446(15) 0.93083(18) 0.0224(6) Uani 1 1 d . . . . .
H11A H 0.334167 0.443454 0.985283 0.027 Uiso 1 1 calc R U . . .
C12A C 0.4005(3) 0.38301(14) 0.90640(19) 0.0248(6) Uani 1 1 d . . . . .
H12A H 0.440118 0.356883 0.944189 0.030 Uiso 1 1 calc R U . . .
C13A C 0.4054(3) 0.36969(13) 0.82662(18) 0.0217(6) Uani 1 1 d . . . . .
H13A H 0.449130 0.334652 0.810178 0.026 Uiso 1 1 calc R U . . .
C14A C 0.3471(3) 0.40714(12) 0.77116(17) 0.0170(5) Uani 1 1 d . . . . .
H14A H 0.349659 0.397629 0.716822 0.020 Uiso 1 1 calc R U . . .
C15A C 0.3196(3) 0.51629(12) 0.64504(16) 0.0143(5) Uani 1 1 d . . . . .
C16A C 0.4534(3) 0.50953(13) 0.65746(17) 0.0181(5) Uani 1 1 d . . . . .
H16A H 0.488018 0.500344 0.708502 0.022 Uiso 1 1 calc R U . . .
C17A C 0.5357(3) 0.51624(14) 0.59519(19) 0.0233(6) Uani 1 1 d . . . . .
H17A H 0.626420 0.511218 0.603360 0.028 Uiso 1 1 calc R U . . .
C18A C 0.4847(3) 0.53024(15) 0.52138(19) 0.0270(7) Uani 1 1 d . . . . .
H18A H 0.540975 0.534991 0.478845 0.032 Uiso 1 1 calc R U . . .
C19A C 0.3525(3) 0.53745(15) 0.50866(19) 0.0260(7) Uani 1 1 d . . . . .
H19A H 0.318605 0.547354 0.457693 0.031 Uiso 1 1 calc R U . . .
C20A C 0.2694(3) 0.53019(13) 0.57052(18) 0.0196(6) Uani 1 1 d . . . . .
H20A H 0.178668 0.534726 0.561792 0.024 Uiso 1 1 calc R U . . .
C21A C -0.0139(3) 0.39170(12) 0.57525(16) 0.0136(5) Uani 1 1 d . . . . .
C22A C -0.1374(3) 0.41129(12) 0.54797(16) 0.0159(5) Uani 1 1 d . . . . .
C23A C 0.0131(3) 0.28966(12) 0.46628(16) 0.0147(5) Uani 1 1 d . . . . .
C24A C 0.0862(3) 0.25244(14) 0.41846(19) 0.0215(6) Uani 1 1 d . . . . .
H24A H 0.172732 0.262964 0.407249 0.026 Uiso 1 1 calc R U . . .
C25A C 0.0320(4) 0.20001(15) 0.38740(19) 0.0267(7) Uani 1 1 d . . . . .
H25A H 0.080886 0.175254 0.354038 0.032 Uiso 1 1 calc R U . . .
C26A C -0.0930(4) 0.18396(13) 0.4051(2) 0.0275(7) Uani 1 1 d . . . . .
H26A H -0.129654 0.148076 0.384123 0.033 Uiso 1 1 calc R U . . .
C27A C -0.1645(3) 0.21986(15) 0.45313(19) 0.0252(7) Uani 1 1 d . . . . .
H27A H -0.249946 0.208286 0.465440 0.030 Uiso 1 1 calc R U . . .
C28A C -0.1130(3) 0.27293(13) 0.48382(18) 0.0191(6) Uani 1 1 d . . . . .
H28A H -0.163288 0.297626 0.516481 0.023 Uiso 1 1 calc R U . . .
C29A C 0.2379(3) 0.33937(12) 0.54877(16) 0.0148(5) Uani 1 1 d . . . . .
C30A C 0.2454(3) 0.29112(13) 0.60045(18) 0.0190(6) Uani 1 1 d . . . . .
H30A H 0.169455 0.269484 0.612486 0.023 Uiso 1 1 calc R U . . .
C31A C 0.3646(3) 0.27462(14) 0.6345(2) 0.0258(7) Uani 1 1 d . . . . .
H31A H 0.369954 0.241991 0.670311 0.031 Uiso 1 1 calc R U . . .
C32A C 0.4756(3) 0.30590(16) 0.6160(2) 0.0285(7) Uani 1 1 d . . . . .
H32A H 0.557095 0.293966 0.638375 0.034 Uiso 1 1 calc R U . . .
C33A C 0.4684(3) 0.35429(15) 0.56536(19) 0.0250(6) Uani 1 1 d . . . . .
H33A H 0.544569 0.375830 0.553591 0.030 Uiso 1 1 calc R U . . .
C34A C 0.3490(3) 0.37155(13) 0.53143(18) 0.0190(6) Uani 1 1 d . . . . .
H34A H 0.343605 0.404930 0.496821 0.023 Uiso 1 1 calc R U . . .
C35A C 0.1109(3) 0.40785(13) 0.42393(16) 0.0151(5) Uani 1 1 d . . . . .
C36A C 0.0662(3) 0.46672(13) 0.42592(18) 0.0170(5) Uani 1 1 d . . . . .
H36A H 0.011704 0.479286 0.466608 0.020 Uiso 1 1 calc R U . . .
C37A C 0.1017(3) 0.50710(14) 0.36807(19) 0.0217(6) Uani 1 1 d . . . . .
H37A H 0.070125 0.547077 0.368920 0.026 Uiso 1 1 calc R U . . .
C38A C 0.1827(3) 0.48926(15) 0.30936(19) 0.0227(6) Uani 1 1 d . . . . .
H38A H 0.210203 0.517501 0.271661 0.027 Uiso 1 1 calc R U . . .
C39A C 0.2235(3) 0.43046(16) 0.30555(19) 0.0249(6) Uani 1 1 d . . . . .
H39A H 0.276346 0.417902 0.264064 0.030 Uiso 1 1 calc R U . . .
C40A C 0.1873(3) 0.38973(14) 0.36225(19) 0.0233(6) Uani 1 1 d . . . . .
H40A H 0.214675 0.349188 0.359076 0.028 Uiso 1 1 calc R U . . .
C41A C -0.0855(3) 0.37637(12) 0.73367(16) 0.0146(5) Uani 1 1 d . . . . .
C42A C -0.1592(3) 0.32616(12) 0.71080(16) 0.0186(5) Uani 1 1 d . . . . .
H42A H -0.148640 0.309202 0.660224 0.022 Uiso 1 1 calc R U . . .
C43A C -0.2473(3) 0.30082(13) 0.76076(16) 0.0198(5) Uani 1 1 d . . . . .
H43A H -0.297384 0.267207 0.743925 0.024 Uiso 1 1 calc R U . . .
C44A C -0.2622(3) 0.32450(14) 0.83519(17) 0.0227(6) Uani 1 1 d . . . . .
H44A H -0.322407 0.307207 0.869505 0.027 Uiso 1 1 calc R U . . .
C45A C -0.1888(4) 0.37349(15) 0.85921(19) 0.0283(7) Uani 1 1 d . . . . .
H45A H -0.198463 0.389727 0.910278 0.034 Uiso 1 1 calc R U . . .
C46A C -0.1007(3) 0.39914(14) 0.80881(18) 0.0240(6) Uani 1 1 d . . . . .
H46A H -0.050450 0.432595 0.826077 0.029 Uiso 1 1 calc R U . . .
P1B P 0.53826(6) 0.61268(3) 0.17043(4) 0.01133(13) Uani 1 1 d . . . . .
P2B P 0.57926(6) 0.66076(3) 0.00681(4) 0.01168(13) Uani 1 1 d . . . . .
P3B P 0.70168(6) 0.50820(3) 0.22137(4) 0.01161(13) Uani 1 1 d . . . . .
N1B N 0.2671(2) 0.58563(12) 0.00783(15) 0.0209(5) Uani 1 1 d . . . . .
N2B N 0.3741(2) 0.46052(11) 0.13890(15) 0.0183(5) Uani 1 1 d . . . . .
C1B C 0.4809(3) 0.62427(12) 0.07104(16) 0.0138(5) Uani 1 1 d . . . . .
C2B C 0.3636(3) 0.60234(12) 0.03685(16) 0.0148(5) Uani 1 1 d . . . . .
C3B C 0.5049(3) 0.72891(12) -0.03271(16) 0.0168(5) Uani 1 1 d . . . . .
C4B C 0.3803(3) 0.74375(13) -0.01187(18) 0.0203(6) Uani 1 1 d . . . . .
H4B H 0.333941 0.718051 0.021628 0.024 Uiso 1 1 calc R U . . .
C5B C 0.3232(3) 0.79669(15) -0.0403(2) 0.0262(7) Uani 1 1 d . . . . .
H5B H 0.238110 0.807182 -0.025951 0.031 Uiso 1 1 calc R U . . .
C6B C 0.3912(4) 0.83382(15) -0.0896(2) 0.0305(8) Uani 1 1 d . . . . .
H6B H 0.351888 0.869395 -0.109711 0.037 Uiso 1 1 calc R U . . .
C7B C 0.5159(4) 0.81938(15) -0.1098(2) 0.0332(8) Uani 1 1 d . . . . .
H7B H 0.562251 0.845269 -0.143052 0.040 Uiso 1 1 calc R U . . .
C8B C 0.5733(4) 0.76729(14) -0.0815(2) 0.0254(7) Uani 1 1 d . . . . .
H8B H 0.659069 0.757536 -0.095199 0.031 Uiso 1 1 calc R U . . .
C9B C 0.6203(3) 0.61344(13) -0.07568(16) 0.0148(5) Uani 1 1 d . . . . .
C10B C 0.7013(3) 0.63378(14) -0.13427(18) 0.0199(6) Uani 1 1 d . . . . .
H10B H 0.732141 0.673891 -0.133220 0.024 Uiso 1 1 calc R U . . .
C11B C 0.7367(3) 0.59519(15) -0.19402(18) 0.0217(6) Uani 1 1 d . . . . .
H11B H 0.790770 0.609234 -0.234089 0.026 Uiso 1 1 calc R U . . .
C12B C 0.6935(3) 0.53643(15) -0.19549(18) 0.0217(6) Uani 1 1 d . . . . .
H12B H 0.720170 0.509932 -0.235524 0.026 Uiso 1 1 calc R U . . .
C13B C 0.6117(3) 0.51645(14) -0.13863(19) 0.0219(6) Uani 1 1 d . . . . .
H13B H 0.580211 0.476459 -0.140498 0.026 Uiso 1 1 calc R U . . .
C14B C 0.5751(3) 0.55468(13) -0.07844(18) 0.0174(5) Uani 1 1 d . . . . .
H14B H 0.519227 0.540592 -0.039294 0.021 Uiso 1 1 calc R U . . .
C15B C 0.7296(3) 0.68467(13) 0.05424(17) 0.0160(5) Uani 1 1 d . . . . .
C16B C 0.7262(3) 0.73366(14) 0.10564(18) 0.0219(6) Uani 1 1 d . . . . .
H16B H 0.646100 0.752637 0.115519 0.026 Uiso 1 1 calc R U . . .
C17B C 0.8397(4) 0.75446(15) 0.1421(2) 0.0287(7) Uani 1 1 d . . . . .
H17B H 0.837184 0.787289 0.177579 0.034 Uiso 1 1 calc R U . . .
C18B C 0.9570(3) 0.72725(16) 0.1267(2) 0.0303(7) Uani 1 1 d . . . . .
H18B H 1.034933 0.742139 0.150725 0.036 Uiso 1 1 calc R U . . .
C19B C 0.9608(3) 0.67861(16) 0.0766(2) 0.0285(7) Uani 1 1 d . . . . .
H19B H 1.041209 0.659879 0.066924 0.034 Uiso 1 1 calc R U . . .
C20B C 0.8474(3) 0.65682(14) 0.04023(18) 0.0210(6) Uani 1 1 d . . . . .
H20B H 0.850364 0.623211 0.006071 0.025 Uiso 1 1 calc R U . . .
C21B C 0.5526(3) 0.53294(12) 0.18763(16) 0.0137(5) Uani 1 1 d . . . . .
C22B C 0.4572(3) 0.49257(12) 0.16128(16) 0.0137(5) Uani 1 1 d . . . . .
C23B C 0.8215(3) 0.50581(12) 0.14641(16) 0.0146(5) Uani 1 1 d . . . . .
C24B C 0.7789(3) 0.49638(13) 0.06824(17) 0.0180(6) Uani 1 1 d . . . . .
H24B H 0.689417 0.490692 0.055816 0.022 Uiso 1 1 calc R U . . .
C25B C 0.8683(3) 0.49539(14) 0.00891(18) 0.0222(6) Uani 1 1 d . . . . .
H25B H 0.839548 0.488564 -0.043969 0.027 Uiso 1 1 calc R U . . .
C26B C 0.9988(3) 0.50427(14) 0.02629(19) 0.0238(6) Uani 1 1 d . . . . .
H26B H 1.058958 0.504068 -0.014635 0.029 Uiso 1 1 calc R U . . .
C27B C 1.0416(3) 0.51349(14) 0.10384(19) 0.0215(6) Uani 1 1 d . . . . .
H27B H 1.131214 0.519283 0.115855 0.026 Uiso 1 1 calc R U . . .
C28B C 0.9537(3) 0.51424(13) 0.16350(17) 0.0184(6) Uani 1 1 d . . . . .
H28B H 0.983419 0.520513 0.216330 0.022 Uiso 1 1 calc R U . . .
C29B C 0.6898(3) 0.43408(12) 0.26294(17) 0.0155(5) Uani 1 1 d . . . . .
C30B C 0.7922(3) 0.39389(14) 0.26014(19) 0.0214(6) Uani 1 1 d . . . . .
H30B H 0.869370 0.404745 0.234956 0.026 Uiso 1 1 calc R U . . .
C31B C 0.7809(3) 0.33750(15) 0.2946(2) 0.0288(7) Uani 1 1 d . . . . .
H31B H 0.850679 0.309895 0.292768 0.035 Uiso 1 1 calc R U . . .
C32B C 0.6693(4) 0.32157(15) 0.3311(2) 0.0300(7) Uani 1 1 d . . . . .
H32B H 0.661393 0.282712 0.353222 0.036 Uiso 1 1 calc R U . . .
C33B C 0.5679(3) 0.36235(15) 0.3356(2) 0.0261(7) Uani 1 1 d . . . . .
H33B H 0.491625 0.351615 0.361855 0.031 Uiso 1 1 calc R U . . .
C34B C 0.5780(3) 0.41874(13) 0.30173(18) 0.0192(6) Uani 1 1 d . . . . .
H34B H 0.509071 0.446695 0.305018 0.023 Uiso 1 1 calc R U . . .
C35B C 0.7689(3) 0.55639(12) 0.29785(17) 0.0144(5) Uani 1 1 d . . . . .
C36B C 0.7652(3) 0.53911(13) 0.37665(17) 0.0166(5) Uani 1 1 d . . . . .
H36B H 0.731412 0.500996 0.390026 0.020 Uiso 1 1 calc R U . . .
C37B C 0.8111(3) 0.57776(15) 0.43565(18) 0.0212(6) Uani 1 1 d . . . . .
H37B H 0.808131 0.566207 0.489293 0.025 Uiso 1 1 calc R U . . .
C38B C 0.8609(3) 0.63307(14) 0.41568(18) 0.0226(6) Uani 1 1 d . . . . .
H38B H 0.891401 0.659618 0.455847 0.027 Uiso 1 1 calc R U . . .
C39B C 0.8666(3) 0.65005(13) 0.33727(18) 0.0203(6) Uani 1 1 d . . . . .
H39B H 0.901824 0.687919 0.324163 0.024 Uiso 1 1 calc R U . . .
C40B C 0.8210(3) 0.61203(13) 0.27811(17) 0.0162(5) Uani 1 1 d . . . . .
H40B H 0.825219 0.623665 0.224558 0.019 Uiso 1 1 calc R U . . .
C41B C 0.4012(3) 0.63087(12) 0.23221(17) 0.0143(5) Uani 1 1 d . . . . .
C42B C 0.4336(3) 0.63961(13) 0.31207(17) 0.0198(6) Uani 1 1 d . . . . .
H42B H 0.521275 0.635863 0.330065 0.024 Uiso 1 1 calc R U . . .
C43B C 0.3393(3) 0.65366(14) 0.36526(17) 0.0221(6) Uani 1 1 d . . . . .
H43B H 0.363133 0.659835 0.419083 0.027 Uiso 1 1 calc R U . . .
C44B C 0.2107(3) 0.65875(13) 0.34034(17) 0.0204(5) Uani 1 1 d . . . . .
H44B H 0.146178 0.668425 0.376710 0.024 Uiso 1 1 calc R U . . .
C45B C 0.1773(3) 0.64952(13) 0.26163(17) 0.0207(5) Uani 1 1 d . . . . .
H45B H 0.089081 0.652146 0.244313 0.025 Uiso 1 1 calc R U . . .
C46B C 0.2711(3) 0.63653(12) 0.20792(16) 0.0178(5) Uani 1 1 d . . . . .
H46B H 0.246687 0.631411 0.153988 0.021 Uiso 1 1 calc R U . . .
C1_1 C 0.3989(4) 0.16523(16) 0.3739(2) 0.0360(8) Uani 1 1 d . . . . .
H1A_1 H 0.320337 0.139850 0.374201 0.043 Uiso 1 1 calc R U . . .
H1B_1 H 0.473236 0.139381 0.361348 0.043 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.37901(10) 0.22150(4) 0.30112(5) 0.0386(2) Uani 1 1 d . . . . .
Cl2_1 Cl 0.42592(10) 0.19762(5) 0.46738(6) 0.0433(2) Uani 1 1 d . . . . .
C1_2 C 1.1085(4) 0.36098(18) 0.1172(2) 0.0391(8) Uani 1 1 d . . . . .
H1A_2 H 1.039745 0.389251 0.132157 0.047 Uiso 1 1 calc R U . . .
H1B_2 H 1.191393 0.383194 0.117242 0.047 Uiso 1 1 calc R U . . .
Cl1_2 Cl 1.07284(12) 0.33325(6) 0.02261(7) 0.0545(3) Uani 1 1 d . . . . .
Cl2_2 Cl 1.12003(10) 0.30222(4) 0.18676(6) 0.0426(2) Uani 1 1 d . . . . .


_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
P1A C21A 1.792(3) . ?
P1A C1A 1.809(3) . ?
P1A C41A 1.836(3) . ?
P2A C1A 1.721(3) . ?
P2A C3A 1.805(3) . ?
P2A C9A 1.805(3) . ?
P2A C15A 1.818(3) . ?
P3A C21A 1.720(3) . ?
P3A C29A 1.805(3) . ?
P3A C35A 1.811(3) . ?
P3A C23A 1.820(3) . ?
N1A C2A 1.157(4) . ?
N2A C22A 1.160(4) . ?
C1A C2A 1.407(4) . ?
C3A C4A 1.397(4) . ?
C3A C8A 1.400(4) . ?
C4A C5A 1.386(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.385(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.386(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.393(4) . ?
C9A C14A 1.401(4) . ?
C10A C11A 1.393(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C20A 1.388(4) . ?
C15A C16A 1.400(4) . ?
C16A C17A 1.390(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.380(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(4) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.412(4) . ?
C23A C28A 1.398(4) . ?
C23A C24A 1.402(4) . ?
C24A C25A 1.393(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.377(5) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.393(4) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.391(4) . ?
C29A C34A 1.394(4) . ?
C30A C31A 1.392(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.388(5) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.382(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.398(4) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.393(4) . ?
C35A C40A 1.395(4) . ?
C36A C37A 1.393(4) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.384(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.380(5) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.386(5) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C46A 1.390(4) . ?
C41A C42A 1.402(4) . ?
C42A C43A 1.387(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.386(4) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.384(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.395(4) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
P1B C1B 1.791(3) . ?
P1B C21B 1.808(3) . ?
P1B C41B 1.839(3) . ?
P2B C1B 1.723(3) . ?
P2B C15B 1.807(3) . ?
P2B C9B 1.818(3) . ?
P2B C3B 1.822(3) . ?
P3B C21B 1.717(3) . ?
P3B C29B 1.805(3) . ?
P3B C35B 1.808(3) . ?
P3B C23B 1.810(3) . ?
N1B C2B 1.159(4) . ?
N2B C22B 1.171(4) . ?
C1B C2B 1.413(4) . ?
C3B C4B 1.388(4) . ?
C3B C8B 1.401(4) . ?
C4B C5B 1.400(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.383(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.383(5) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C14B 1.392(4) . ?
C9B C10B 1.400(4) . ?
C10B C11B 1.391(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.381(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.395(4) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C20B 1.395(4) . ?
C15B C16B 1.401(4) . ?
C16B C17B 1.388(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.389(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.382(5) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.393(4) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(4) . ?
C23B C28B 1.399(4) . ?
C23B C24B 1.402(4) . ?
C24B C25B 1.392(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.384(5) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.392(5) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.386(4) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.389(4) . ?
C29B C34B 1.393(4) . ?
C30B C31B 1.395(5) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.376(6) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.392(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.389(4) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.397(4) . ?
C35B C40B 1.399(4) . ?
C36B C37B 1.394(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.384(5) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.390(5) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.386(4) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C46B 1.398(4) . ?
C41B C42B 1.402(4) . ?
C42B C43B 1.389(4) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.386(4) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.387(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.386(4) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C1_1 Cl2_1 1.760(4) . ?
C1_1 Cl1_1 1.770(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_2 Cl1_2 1.751(4) . ?
C1_2 Cl2_2 1.768(4) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?

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
C21A P1A C1A 108.58(13) . . ?
C21A P1A C41A 103.05(13) . . ?
C1A P1A C41A 103.61(13) . . ?
C1A P2A C3A 110.21(14) . . ?
C1A P2A C9A 111.59(13) . . ?
C3A P2A C9A 107.78(13) . . ?
C1A P2A C15A 114.45(13) . . ?
C3A P2A C15A 106.35(13) . . ?
C9A P2A C15A 106.09(13) . . ?
C21A P3A C29A 110.81(13) . . ?
C21A P3A C35A 112.85(13) . . ?
C29A P3A C35A 106.32(13) . . ?
C21A P3A C23A 113.22(13) . . ?
C29A P3A C23A 105.89(13) . . ?
C35A P3A C23A 107.26(13) . . ?
C2A C1A P2A 119.8(2) . . ?
C2A C1A P1A 122.2(2) . . ?
P2A C1A P1A 115.16(15) . . ?
N1A C2A C1A 178.6(3) . . ?
C4A C3A C8A 119.6(3) . . ?
C4A C3A P2A 119.4(2) . . ?
C8A C3A P2A 121.0(2) . . ?
C5A C4A C3A 119.8(3) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C6A C5A C4A 120.1(3) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C7A 120.5(3) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A C8A 119.9(3) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C7A C8A C3A 120.0(3) . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
C10A C9A C14A 119.9(3) . . ?
C10A C9A P2A 120.0(2) . . ?
C14A C9A P2A 120.1(2) . . ?
C11A C10A C9A 120.0(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 119.9(3) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 120.1(3) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.4(3) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C9A 119.7(3) . . ?
C13A C14A H14A 120.2 . . ?
C9A C14A H14A 120.2 . . ?
C20A C15A C16A 119.8(3) . . ?
C20A C15A P2A 117.8(2) . . ?
C16A C15A P2A 122.3(2) . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C18A C17A C16A 119.6(3) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C17A C18A C19A 120.7(3) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A C20A 120.0(3) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A C19A 119.8(3) . . ?
C15A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C22A C21A P3A 116.0(2) . . ?
C22A C21A P1A 123.8(2) . . ?
P3A C21A P1A 120.13(16) . . ?
N2A C22A C21A 178.7(3) . . ?
C28A C23A C24A 119.4(3) . . ?
C28A C23A P3A 119.8(2) . . ?
C24A C23A P3A 120.7(2) . . ?
C25A C24A C23A 120.0(3) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0(3) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.2(3) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C26A C27A C28A 120.7(3) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C27A C28A C23A 119.6(3) . . ?
C27A C28A H28A 120.2 . . ?
C23A C28A H28A 120.2 . . ?
C30A C29A C34A 120.3(3) . . ?
C30A C29A P3A 118.0(2) . . ?
C34A C29A P3A 121.7(2) . . ?
C29A C30A C31A 119.8(3) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C32A C31A C30A 119.9(3) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C33A C32A C31A 120.5(3) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 120.0(3) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C29A C34A C33A 119.5(3) . . ?
C29A C34A H34A 120.3 . . ?
C33A C34A H34A 120.3 . . ?
C36A C35A C40A 119.2(3) . . ?
C36A C35A P3A 119.0(2) . . ?
C40A C35A P3A 121.6(2) . . ?
C37A C36A C35A 119.8(3) . . ?
C37A C36A H36A 120.1 . . ?
C35A C36A H36A 120.1 . . ?
C38A C37A C36A 120.3(3) . . ?
C38A C37A H37A 119.8 . . ?
C36A C37A H37A 119.8 . . ?
C39A C38A C37A 120.1(3) . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0(3) . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.5(3) . . ?
C39A C40A H40A 119.8 . . ?
C35A C40A H40A 119.8 . . ?
C46A C41A C42A 118.0(3) . . ?
C46A C41A P1A 120.3(2) . . ?
C42A C41A P1A 120.6(2) . . ?
C43A C42A C41A 121.1(3) . . ?
C43A C42A H42A 119.4 . . ?
C41A C42A H42A 119.4 . . ?
C44A C43A C42A 120.1(3) . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C45A C44A C43A 119.6(3) . . ?
C45A C44A H44A 120.2 . . ?
C43A C44A H44A 120.2 . . ?
C44A C45A C46A 120.3(3) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C41A C46A C45A 120.8(3) . . ?
C41A C46A H46A 119.6 . . ?
C45A C46A H46A 119.6 . . ?
C1B P1B C21B 108.51(13) . . ?
C1B P1B C41B 105.77(13) . . ?
C21B P1B C41B 100.65(12) . . ?
C1B P2B C15B 111.94(13) . . ?
C1B P2B C9B 111.96(13) . . ?
C15B P2B C9B 107.23(13) . . ?
C1B P2B C3B 112.21(14) . . ?
C15B P2B C3B 105.28(13) . . ?
C9B P2B C3B 107.85(13) . . ?
C21B P3B C29B 110.68(14) . . ?
C21B P3B C35B 111.54(13) . . ?
C29B P3B C35B 107.01(13) . . ?
C21B P3B C23B 113.73(13) . . ?
C29B P3B C23B 107.88(13) . . ?
C35B P3B C23B 105.63(13) . . ?
C2B C1B P2B 114.8(2) . . ?
C2B C1B P1B 126.1(2) . . ?
P2B C1B P1B 118.95(16) . . ?
N1B C2B C1B 178.4(3) . . ?
C4B C3B C8B 119.8(3) . . ?
C4B C3B P2B 119.2(2) . . ?
C8B C3B P2B 120.9(2) . . ?
C3B C4B C5B 119.8(3) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 119.8(3) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C7B C6B C5B 120.5(3) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C6B C7B C8B 120.1(3) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 120.1(3) . . ?
C7B C8B H8B 120.0 . . ?
C3B C8B H8B 120.0 . . ?
C14B C9B C10B 119.3(3) . . ?
C14B C9B P2B 119.1(2) . . ?
C10B C9B P2B 121.5(2) . . ?
C11B C10B C9B 119.9(3) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 120.5(3) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C13B C12B C11B 119.8(3) . . ?
C13B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C12B C13B C14B 120.4(3) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C9B C14B C13B 120.1(3) . . ?
C9B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C20B C15B C16B 119.7(3) . . ?
C20B C15B P2B 122.3(2) . . ?
C16B C15B P2B 118.0(2) . . ?
C17B C16B C15B 120.0(3) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 119.9(3) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.2(3) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.5(3) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B C15B 119.6(3) . . ?
C19B C20B H20B 120.2 . . ?
C15B C20B H20B 120.2 . . ?
C22B C21B P3B 121.0(2) . . ?
C22B C21B P1B 122.0(2) . . ?
P3B C21B P1B 115.97(16) . . ?
N2B C22B C21B 177.5(3) . . ?
C28B C23B C24B 119.3(3) . . ?
C28B C23B P3B 122.5(2) . . ?
C24B C23B P3B 118.2(2) . . ?
C25B C24B C23B 119.7(3) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C26B C25B C24B 120.6(3) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C27B 119.9(3) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.1(3) . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C23B 120.4(3) . . ?
C27B C28B H28B 119.8 . . ?
C23B C28B H28B 119.8 . . ?
C30B C29B C34B 120.2(3) . . ?
C30B C29B P3B 121.0(2) . . ?
C34B C29B P3B 118.7(2) . . ?
C29B C30B C31B 119.5(3) . . ?
C29B C30B H30B 120.2 . . ?
C31B C30B H30B 120.2 . . ?
C32B C31B C30B 120.5(3) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C31B C32B C33B 120.0(3) . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.1(3) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C29B 119.7(3) . . ?
C33B C34B H34B 120.2 . . ?
C29B C34B H34B 120.2 . . ?
C36B C35B C40B 119.9(3) . . ?
C36B C35B P3B 120.2(2) . . ?
C40B C35B P3B 119.8(2) . . ?
C37B C36B C35B 120.0(3) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C38B C37B C36B 119.7(3) . . ?
C38B C37B H37B 120.2 . . ?
C36B C37B H37B 120.2 . . ?
C37B C38B C39B 120.5(3) . . ?
C37B C38B H38B 119.8 . . ?
C39B C38B H38B 119.8 . . ?
C40B C39B C38B 120.4(3) . . ?
C40B C39B H39B 119.8 . . ?
C38B C39B H39B 119.8 . . ?
C39B C40B C35B 119.5(3) . . ?
C39B C40B H40B 120.2 . . ?
C35B C40B H40B 120.2 . . ?
C46B C41B C42B 117.9(3) . . ?
C46B C41B P1B 127.1(2) . . ?
C42B C41B P1B 115.0(2) . . ?
C43B C42B C41B 120.9(3) . . ?
C43B C42B H42B 119.5 . . ?
C41B C42B H42B 119.5 . . ?
C44B C43B C42B 120.4(3) . . ?
C44B C43B H43B 119.8 . . ?
C42B C43B H43B 119.8 . . ?
C43B C44B C45B 119.1(3) . . ?
C43B C44B H44B 120.4 . . ?
C45B C44B H44B 120.4 . . ?
C46B C45B C44B 120.8(3) . . ?
C46B C45B H45B 119.6 . . ?
C44B C45B H45B 119.6 . . ?
C45B C46B C41B 120.7(3) . . ?
C45B C46B H46B 119.6 . . ?
C41B C46B H46B 119.6 . . ?
Cl2_1 C1_1 Cl1_1 110.6(2) . . ?
Cl2_1 C1_1 H1A_1 109.5 . . ?
Cl1_1 C1_1 H1A_1 109.5 . . ?
Cl2_1 C1_1 H1B_1 109.5 . . ?
Cl1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
Cl1_2 C1_2 Cl2_2 111.1(2) . . ?
Cl1_2 C1_2 H1A_2 109.4 . . ?
Cl2_2 C1_2 H1A_2 109.4 . . ?
Cl1_2 C1_2 H1B_2 109.4 . . ?
Cl2_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A C1A C21A C22A -17.1(2) . . . . ?
C1A P3A C21A C22A 134.6(3) . . . . ?
C2B C1B C21B C22B 9.5(2) . . . . ?
C1B P3B C21B C22B 129.2(3) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_CS006
_database_code_depnum_ccdc_archive 'CCDC 1943519'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 Au Cl N2 P3, C Cl2 H2'
_chemical_formula_sum            'C47 H37 Au Cl3 N2 P3'
_chemical_formula_weight         1026.01

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   12.5994(8)
_cell_length_b                   13.2954(8)
_cell_length_c                   13.5256(8)
_cell_angle_alpha                70.090(5)
_cell_angle_beta                 84.549(5)
_cell_angle_gamma                78.391(5)
_cell_volume                     2085.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11151
_cell_measurement_theta_min      3.4550
_cell_measurement_theta_max      74.3460

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    9.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            15135
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.477
_diffrn_reflns_theta_max         74.558
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8272
_reflns_number_gt                8051
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_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)+(0.0329P)²+1.6067P] 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         8272
_refine_ls_number_parameters     533
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_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
Au1 Au 0.15992(2) 0.39508(2) 0.25266(2) 0.01761(4) Uani 1 1 d . . . . .
P1 P 0.29283(5) 0.25009(5) 0.29816(5) 0.01414(11) Uani 1 1 d . . . . .
P2 P 0.23289(5) 0.21072(5) 0.10314(5) 0.01467(11) Uani 1 1 d . . . . .
Cl1 Cl 0.02992(6) 0.55048(6) 0.21594(6) 0.03524(16) Uani 1 1 d . . . . .
N1 N 0.4057(2) -0.02930(18) 0.28969(18) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.58052(18) 0.22911(18) 0.18391(18) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.3060(2) 0.16784(19) 0.21632(19) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.3610(2) 0.0594(2) 0.25459(19) 0.0180(5) Uani 1 1 d . . . . .
C3 C 0.2859(2) 0.12641(19) 0.02273(19) 0.0177(5) Uani 1 1 d . . . . .
P3 P 0.44151(5) 0.37528(5) 0.36152(5) 0.01625(12) Uani 1 1 d . . . . .
C4 C 0.3808(2) 0.1429(2) -0.0376(2) 0.0284(6) Uani 1 1 d . . . . .
H4 H 0.417626 0.198057 -0.035997 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4218(3) 0.0789(2) -0.1001(2) 0.0323(6) Uani 1 1 d . . . . .
H5 H 0.486830 0.090023 -0.140725 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3677(3) -0.0011(2) -0.1032(2) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.395122 -0.044359 -0.146446 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2740(2) -0.0177(2) -0.0431(2) 0.0270(6) Uani 1 1 d . . . . .
H7 H 0.237237 -0.072738 -0.045069 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2325(2) 0.0454(2) 0.0203(2) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.168097 0.033175 0.061615 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0908(2) 0.20154(19) 0.1252(2) 0.0187(5) Uani 1 1 d . . . . .
C10 C 0.0494(2) 0.1650(2) 0.2278(2) 0.0225(5) Uani 1 1 d . . . . .
H10 H 0.095383 0.146047 0.285575 0.027 Uiso 1 1 calc R U . . .
C11 C -0.0595(2) 0.1564(2) 0.2457(2) 0.0258(5) Uani 1 1 d . . . . .
H11 H -0.087859 0.131344 0.315608 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1269(2) 0.1845(2) 0.1611(3) 0.0267(6) Uani 1 1 d . . . . .
H12 H -0.201501 0.179661 0.173317 0.032 Uiso 1 1 calc R U . . .
C13 C -0.0852(2) 0.2195(2) 0.0588(2) 0.0256(5) Uani 1 1 d . . . . .
H13 H -0.131216 0.238218 0.001160 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0236(2) 0.2271(2) 0.0408(2) 0.0213(5) Uani 1 1 d . . . . .
H14 H 0.052232 0.249761 -0.029244 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2441(2) 0.34932(19) 0.02747(18) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.1552(2) 0.4259(2) -0.0234(2) 0.0210(5) Uani 1 1 d . . . . .
H16 H 0.085318 0.406966 -0.014446 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1696(2) 0.5290(2) -0.0866(2) 0.0244(5) Uani 1 1 d . . . . .
H17 H 0.109458 0.580645 -0.120965 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2718(2) 0.5573(2) -0.0999(2) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.281344 0.628015 -0.143776 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3596(2) 0.4824(2) -0.0492(2) 0.0205(5) Uani 1 1 d . . . . .
H19 H 0.429085 0.502277 -0.057914 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3467(2) 0.3783(2) 0.01442(19) 0.0183(5) Uani 1 1 d . . . . .
H20 H 0.407102 0.327205 0.048847 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4222(2) 0.28649(19) 0.29841(19) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.5089(2) 0.25469(19) 0.23611(19) 0.0168(5) Uani 1 1 d . . . . .
C23 C 0.4144(2) 0.5176(2) 0.2836(2) 0.0197(5) Uani 1 1 d . . . . .
C24 C 0.3873(2) 0.5485(2) 0.1788(2) 0.0208(5) Uani 1 1 d . . . . .
H24 H 0.380944 0.494897 0.149020 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3694(2) 0.6579(2) 0.1176(2) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.351372 0.679187 0.045826 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3780(2) 0.7357(2) 0.1619(2) 0.0292(6) Uani 1 1 d . . . . .
H26 H 0.367069 0.810260 0.119754 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4024(2) 0.7061(2) 0.2672(2) 0.0292(6) Uani 1 1 d . . . . .
H27 H 0.406544 0.760225 0.297145 0.035 Uiso 1 1 calc R U . . .
C28 C 0.4209(2) 0.5967(2) 0.3286(2) 0.0259(5) Uani 1 1 d . . . . .
H28 H 0.437729 0.575756 0.400612 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5827(2) 0.3407(2) 0.3954(2) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.6526(2) 0.4152(2) 0.3567(2) 0.0250(5) Uani 1 1 d . . . . .
H30 H 0.625142 0.488774 0.317701 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7629(2) 0.3812(3) 0.3756(3) 0.0314(6) Uani 1 1 d . . . . .
H31 H 0.811129 0.431271 0.347715 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8026(2) 0.2751(3) 0.4346(3) 0.0335(7) Uani 1 1 d . . . . .
H32 H 0.877807 0.252856 0.448145 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7335(3) 0.2006(2) 0.4744(3) 0.0318(6) Uani 1 1 d . . . . .
H33 H 0.761219 0.127900 0.515813 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6239(2) 0.2325(2) 0.4535(2) 0.0252(5) Uani 1 1 d . . . . .
H34 H 0.576850 0.180978 0.478610 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3514(2) 0.3653(2) 0.4753(2) 0.0201(5) Uani 1 1 d . . . . .
C36 C 0.2496(2) 0.4337(2) 0.4622(2) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.231845 0.488373 0.396406 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1747(3) 0.4212(3) 0.5461(3) 0.0351(7) Uani 1 1 d . . . . .
H37 H 0.105333 0.466711 0.537318 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2013(3) 0.3422(3) 0.6427(3) 0.0396(8) Uani 1 1 d . . . . .
H38 H 0.149900 0.333688 0.699739 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3020(3) 0.2762(3) 0.6560(2) 0.0362(7) Uani 1 1 d . . . . .
H39 H 0.320029 0.223167 0.722589 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3773(3) 0.2868(2) 0.5727(2) 0.0263(6) Uani 1 1 d . . . . .
H40 H 0.446323 0.240519 0.582170 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2706(2) 0.16135(19) 0.43150(19) 0.0179(5) Uani 1 1 d . . . . .
C42 C 0.1668(2) 0.1681(2) 0.4780(2) 0.0245(5) Uani 1 1 d . . . . .
H42 H 0.107713 0.217531 0.439404 0.029 Uiso 1 1 calc R U . . .
C43 C 0.1500(3) 0.1020(3) 0.5814(2) 0.0309(6) Uani 1 1 d . . . . .
H43 H 0.079177 0.105759 0.612804 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2364(3) 0.0313(2) 0.6381(2) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.225067 -0.011894 0.709026 0.035 Uiso 1 1 calc R U . . .
C45 C 0.3390(2) 0.0230(2) 0.5921(2) 0.0243(5) Uani 1 1 d . . . . .
H45 H 0.397878 -0.026507 0.631056 0.029 Uiso 1 1 calc R U . . .
C46 C 0.3562(2) 0.0871(2) 0.4886(2) 0.0202(5) Uani 1 1 d . . . . .
H46 H 0.426640 0.080336 0.456767 0.024 Uiso 1 1 calc R U . . .
Cl1A_1 Cl 0.1181(4) 0.7460(4) 0.3393(3) 0.0904(18) Uani 0.336(3) 1 d D . P A 2
Cl2A_1 Cl -0.0059(7) 0.9018(8) 0.1565(8) 0.0509(19) Uani 0.336(3) 1 d D . P A 2
C1A_1 C 0.0990(12) 0.7900(13) 0.2049(9) 0.051(4) Uani 0.336(3) 1 d D . P A 2
H1AA_1 H 0.084275 0.728372 0.186240 0.061 Uiso 0.336(3) 1 calc R U P A 2
H1AB_1 H 0.167609 0.809256 0.168245 0.061 Uiso 0.336(3) 1 calc R U P A 2
Cl1B_1 Cl 0.14864(10) 0.87401(11) 0.28851(10) 0.0416(4) Uani 0.664(3) 1 d D . P
A 1
Cl2B_1 Cl -0.0281(4) 0.8824(4) 0.1633(3) 0.0511(10) Uani 0.664(3) 1 d D . P A 1
C1B_1 C 0.0761(6) 0.7969(7) 0.2460(7) 0.0529(18) Uani 0.664(3) 1 d D . P A 1
H1BA_1 H 0.125915 0.754281 0.207672 0.063 Uiso 0.664(3) 1 calc R U P A 1
H1BB_1 H 0.044736 0.745370 0.307767 0.063 Uiso 0.664(3) 1 calc R U P A 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
Au1 P1 2.2333(6) . ?
Au1 Cl1 2.3004(7) . ?
P1 C1 1.779(2) . ?
P1 C21 1.792(2) . ?
P1 C41 1.820(2) . ?
P2 C1 1.726(2) . ?
P2 C15 1.804(2) . ?
P2 C9 1.808(2) . ?
P2 C3 1.810(3) . ?
N1 C2 1.156(4) . ?
N2 C22 1.161(4) . ?
C1 C2 1.408(4) . ?
C3 C8 1.391(4) . ?
C3 C4 1.393(4) . ?
P3 C21 1.739(2) . ?
P3 C23 1.805(3) . ?
P3 C35 1.807(3) . ?
P3 C29 1.807(3) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.393(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.401(3) . ?
C15 C16 1.405(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C23 C24 1.390(4) . ?
C23 C28 1.401(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(4) . ?
C29 C34 1.402(4) . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.392(4) . ?
C35 C36 1.403(4) . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.395(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.399(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Cl1A_1 C1A_1 1.734(11) . ?
Cl2A_1 C1A_1 1.760(12) . ?
C1A_1 H1AA_1 0.9900 . ?
C1A_1 H1AB_1 0.9900 . ?
Cl1B_1 C1B_1 1.759(7) . ?
Cl2B_1 C1B_1 1.755(7) . ?
C1B_1 H1BA_1 0.9900 . ?
C1B_1 H1BB_1 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 174.69(2) . . ?
C1 P1 C21 107.54(11) . . ?
C1 P1 C41 106.13(11) . . ?
C21 P1 C41 105.31(11) . . ?
C1 P1 Au1 113.78(8) . . ?
C21 P1 Au1 112.39(8) . . ?
C41 P1 Au1 111.14(8) . . ?
C1 P2 C15 110.14(11) . . ?
C1 P2 C9 114.52(12) . . ?
C15 P2 C9 108.63(11) . . ?
C1 P2 C3 109.96(12) . . ?
C15 P2 C3 108.08(11) . . ?
C9 P2 C3 105.24(12) . . ?
C2 C1 P2 119.59(19) . . ?
C2 C1 P1 118.69(18) . . ?
P2 C1 P1 120.71(14) . . ?
N1 C2 C1 177.5(3) . . ?
C8 C3 C4 119.6(2) . . ?
C8 C3 P2 120.6(2) . . ?
C4 C3 P2 119.82(19) . . ?
C21 P3 C23 115.21(12) . . ?
C21 P3 C35 111.04(11) . . ?
C23 P3 C35 104.30(12) . . ?
C21 P3 C29 106.37(12) . . ?
C23 P3 C29 107.58(12) . . ?
C35 P3 C29 112.43(12) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.6(3) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C14 C9 C10 119.9(2) . . ?
C14 C9 P2 120.7(2) . . ?
C10 C9 P2 119.4(2) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 119.6(2) . . ?
C20 C15 P2 118.11(18) . . ?
C16 C15 P2 122.18(18) . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 P3 117.02(18) . . ?
C22 C21 P1 120.40(18) . . ?
P3 C21 P1 122.11(14) . . ?
N2 C22 C21 179.5(3) . . ?
C24 C23 C28 120.1(2) . . ?
C24 C23 P3 119.87(19) . . ?
C28 C23 P3 120.0(2) . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 P3 121.9(2) . . ?
C34 C29 P3 118.1(2) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C40 C35 C36 119.7(3) . . ?
C40 C35 P3 121.8(2) . . ?
C36 C35 P3 118.4(2) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C46 C41 C42 119.3(2) . . ?
C46 C41 P1 120.88(19) . . ?
C42 C41 P1 119.8(2) . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
Cl1A_1 C1A_1 Cl2A_1 116.1(8) . . ?
Cl1A_1 C1A_1 H1AA_1 108.3 . . ?
Cl2A_1 C1A_1 H1AA_1 108.3 . . ?
Cl1A_1 C1A_1 H1AB_1 108.3 . . ?
Cl2A_1 C1A_1 H1AB_1 108.3 . . ?
H1AA_1 C1A_1 H1AB_1 107.4 . . ?
Cl2B_1 C1B_1 Cl1B_1 110.4(4) . . ?
Cl2B_1 C1B_1 H1BA_1 109.6 . . ?
Cl1B_1 C1B_1 H1BA_1 109.6 . . ?
Cl2B_1 C1B_1 H1BB_1 109.6 . . ?
Cl1B_1 C1B_1 H1BB_1 109.6 . . ?
H1BA_1 C1B_1 H1BB_1 108.1 . . ?

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
C2 C1 C21 C22 63.7(2) . . . . ?
C1 P3 C21 C22 164.6(5) . . . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_CS033
_database_code_depnum_ccdc_archive 'CCDC 1943524'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H33 Au Cl N P2'
_chemical_formula_sum            'C28 H33 Au Cl N P2'
_chemical_formula_weight         677.91

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.78322(18)
_cell_length_b                   9.40736(13)
_cell_length_c                   24.6670(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.4825(16)
_cell_angle_gamma                90
_cell_volume                     2669.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11009
_cell_measurement_theta_min      3.6480
_cell_measurement_theta_max      76.1180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    12.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            21894
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.671
_diffrn_reflns_theta_max         74.957
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5471
_reflns_number_gt                5161
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0354P)²+0.2675P] 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         5471
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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
Au1 Au 0.90252(2) 0.47180(2) 0.35865(2) 0.01515(5) Uani 1 1 d . . . . .
P1 P 0.79745(5) 0.27528(7) 0.32957(2) 0.01414(12) Uani 1 1 d . . . . .
N1 N 0.5970(2) -0.0220(2) 0.35270(10) 0.0198(5) Uani 1 1 d . . . . .
Cl1 Cl 1.02043(5) 0.66853(6) 0.37966(3) 0.02189(13) Uani 1 1 d . . . . .
C1 C 0.6944(2) 0.2240(3) 0.36891(10) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.6411(2) 0.0882(3) 0.35960(9) 0.0154(5) Uani 1 1 d . . . . .
P2 P 0.63695(5) 0.32267(7) 0.41572(2) 0.01329(12) Uani 1 1 d . . . . .
C3 C 0.7193(2) 0.4802(3) 0.43930(11) 0.0150(5) Uani 1 1 d . . . . .
C4 C 0.6931(2) 0.6088(3) 0.41031(10) 0.0187(5) Uani 1 1 d . . . . .
H4 H 0.632802 0.612008 0.377793 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7551(2) 0.7310(3) 0.42916(12) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.737132 0.818165 0.409731 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8439(2) 0.7255(3) 0.47664(11) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.886656 0.809061 0.489385 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8703(2) 0.5997(3) 0.50533(10) 0.0212(5) Uani 1 1 d . . . . .
H7 H 0.930837 0.597047 0.537733 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8081(2) 0.4764(3) 0.48685(11) 0.0183(5) Uani 1 1 d . . . . .
H8 H 0.826347 0.389917 0.506680 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4878(2) 0.3775(3) 0.38913(10) 0.0152(5) Uani 1 1 d . . . . .
C10 C 0.4183(2) 0.2988(3) 0.34645(10) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.451324 0.224577 0.328753 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2997(2) 0.3303(3) 0.32999(11) 0.0210(5) Uani 1 1 d . . . . .
H11 H 0.251519 0.275996 0.301567 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2524(2) 0.4410(3) 0.35527(11) 0.0199(5) Uani 1 1 d . . . . .
H12 H 0.171838 0.461842 0.344096 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3220(2) 0.5211(3) 0.39663(11) 0.0199(5) Uani 1 1 d . . . . .
H13 H 0.289594 0.598199 0.413042 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4389(2) 0.4887(3) 0.41402(11) 0.0185(5) Uani 1 1 d . . . . .
H14 H 0.486098 0.542220 0.443010 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9014(2) 0.1204(3) 0.33356(10) 0.0187(5) Uani 1 1 d . . . . .
C20 C 0.7267(2) 0.1286(3) 0.49880(10) 0.0208(5) Uani 1 1 d . . . . .
H20 H 0.792292 0.126244 0.482159 0.025 Uiso 1 1 calc R U . . .
C19 C 0.7265(3) 0.0473(3) 0.54614(12) 0.0237(6) Uani 1 1 d . . . . .
H19 H 0.791608 -0.010282 0.561680 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6306(3) 0.0510(3) 0.57040(11) 0.0210(5) Uani 1 1 d . . . . .
H18 H 0.630526 -0.003640 0.602774 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5348(2) 0.1344(3) 0.54753(11) 0.0205(5) Uani 1 1 d . . . . .
H17 H 0.469267 0.136404 0.564216 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5348(2) 0.2151(3) 0.50006(10) 0.0176(5) Uani 1 1 d . . . . .
H16 H 0.469003 0.271382 0.484237 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6314(2) 0.2133(3) 0.47584(10) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.8533(3) -0.0070(3) 0.29669(12) 0.0237(6) Uani 1 1 d . . . . .
H22A H 0.841413 0.020484 0.257539 0.036 Uiso 1 1 calc R U . . .
H22B H 0.779110 -0.036850 0.304834 0.036 Uiso 1 1 calc R U . . .
H22C H 0.908853 -0.085892 0.304175 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9315(2) 0.0715(3) 0.39468(11) 0.0220(5) Uani 1 1 d . . . . .
H23A H 0.862734 0.028248 0.404281 0.033 Uiso 1 1 calc R U . . .
H23B H 0.956166 0.153631 0.418785 0.033 Uiso 1 1 calc R U . . .
H23C H 0.994525 0.001592 0.399791 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0147(2) 0.1706(3) 0.31810(13) 0.0275(6) Uani 1 1 d . . . . .
H24A H 1.069149 0.090787 0.321199 0.041 Uiso 1 1 calc R U . . .
H24B H 1.049580 0.246791 0.343386 0.041 Uiso 1 1 calc R U . . .
H24C H 0.997499 0.206302 0.279866 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7144(2) 0.3113(3) 0.25671(10) 0.0191(5) Uani 1 1 d . . . . .
C26 C 0.6223(2) 0.1989(3) 0.23399(10) 0.0220(5) Uani 1 1 d . . . . .
H26A H 0.564958 0.195117 0.257414 0.033 Uiso 1 1 calc R U . . .
H26B H 0.659693 0.105789 0.234086 0.033 Uiso 1 1 calc R U . . .
H26C H 0.583347 0.223795 0.195941 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6521(3) 0.4542(3) 0.25984(12) 0.0240(6) Uani 1 1 d . . . . .
H27A H 0.709994 0.529333 0.271189 0.036 Uiso 1 1 calc R U . . .
H27B H 0.602779 0.447079 0.287037 0.036 Uiso 1 1 calc R U . . .
H27C H 0.603884 0.477175 0.223299 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7997(3) 0.3281(3) 0.21799(11) 0.0267(6) Uani 1 1 d . . . . .
H28A H 0.833246 0.235372 0.212405 0.040 Uiso 1 1 calc R U . . .
H28B H 0.861921 0.393890 0.234743 0.040 Uiso 1 1 calc R U . . .
H28C H 0.758247 0.365886 0.182123 0.040 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
Au1 P1 2.2541(6) . ?
Au1 Cl1 2.3049(6) . ?
P1 C1 1.777(2) . ?
P1 C25 1.882(3) . ?
P1 C21 1.893(3) . ?
N1 C2 1.156(4) . ?
C1 C2 1.420(4) . ?
C1 P2 1.729(2) . ?
P2 C3 1.798(3) . ?
P2 C9 1.813(3) . ?
P2 C15 1.818(2) . ?
C3 C8 1.393(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 C14 1.398(4) . ?
C10 C11 1.400(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 C22 1.537(4) . ?
C21 C24 1.539(4) . ?
C21 C23 1.542(4) . ?
C20 C15 1.393(4) . ?
C20 C19 1.397(4) . ?
C20 H20 0.9500 . ?
C19 C18 1.388(4) . ?
C19 H19 0.9500 . ?
C18 C17 1.391(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.396(4) . ?
C17 H17 0.9500 . ?
C16 C15 1.395(4) . ?
C16 H16 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C28 1.537(4) . ?
C25 C27 1.542(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 173.21(2) . . ?
C1 P1 C25 107.13(12) . . ?
C1 P1 C21 105.90(12) . . ?
C25 P1 C21 112.66(11) . . ?
C1 P1 Au1 116.23(9) . . ?
C25 P1 Au1 107.03(9) . . ?
C21 P1 Au1 108.05(9) . . ?
C2 C1 P2 111.56(18) . . ?
C2 C1 P1 119.09(18) . . ?
P2 C1 P1 129.15(15) . . ?
N1 C2 C1 179.0(3) . . ?
C1 P2 C3 113.36(12) . . ?
C1 P2 C9 113.57(11) . . ?
C3 P2 C9 107.21(12) . . ?
C1 P2 C15 109.22(12) . . ?
C3 P2 C15 108.34(12) . . ?
C9 P2 C15 104.67(12) . . ?
C8 C3 C4 119.5(2) . . ?
C8 C3 P2 120.42(19) . . ?
C4 C3 P2 120.0(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.0(2) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 P2 119.05(19) . . ?
C14 C9 P2 120.88(19) . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C22 C21 C24 108.7(2) . . ?
C22 C21 C23 108.9(2) . . ?
C24 C21 C23 107.8(2) . . ?
C22 C21 P1 114.70(19) . . ?
C24 C21 P1 109.70(19) . . ?
C23 C21 P1 106.83(17) . . ?
C15 C20 C19 120.4(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C20 C15 C16 119.6(2) . . ?
C20 C15 P2 119.14(19) . . ?
C16 C15 P2 121.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 110.5(2) . . ?
C26 C25 C27 108.2(2) . . ?
C28 C25 C27 108.9(2) . . ?
C26 C25 P1 113.97(18) . . ?
C28 C25 P1 109.70(18) . . ?
C27 C25 P1 105.30(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_CS027
_database_code_depnum_ccdc_archive 'CCDC 1943525'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT331_CS027               
;
PROBLEM: Small Aver Phenyl C-C Dist C37       -C42      .       1.36 Ang.
RESPONSE: the small distances are due to a disordered solvent molecule
;
# Added during the CSD deposition process: Friday 26 July 2019 03:02 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H33 N P2), C6 H6'
_chemical_formula_sum            'C62 H72 N2 P4'
_chemical_formula_weight         969.09

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'
P P 0.2955 0.4335 '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                   10.1896(2)
_cell_length_b                   17.4204(4)
_cell_length_c                   17.4304(4)
_cell_angle_alpha                67.712(2)
_cell_angle_beta                 73.191(2)
_cell_angle_gamma                73.1212(19)
_cell_volume                     2682.91(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26310
_cell_measurement_theta_min      4.6110
_cell_measurement_theta_max      75.9130

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    1.602
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            50208
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.555
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10570
_reflns_number_gt                10189
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+0.9867P] 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         10570
_refine_ls_number_parameters     627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
P1 P 0.20178(5) 0.32798(3) 0.20791(3) 0.01754(10) Uani 1 1 d . . . . .
P2 P 0.45707(5) 0.19425(3) 0.26201(3) 0.02065(11) Uani 1 1 d . . . . .
P3 P 0.31516(5) 0.28192(3) 0.67670(3) 0.01926(11) Uani 1 1 d . . . . .
P4 P 0.05012(5) 0.25269(3) 0.81140(3) 0.01840(10) Uani 1 1 d . . . . .
N1 N 0.4698(2) 0.42971(13) 0.20808(14) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.0842(3) 0.2076(2) 0.60453(17) 0.0596(8) Uani 1 1 d . . . . .
C1 C 0.3663(2) 0.30427(12) 0.22800(13) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.4210(2) 0.37333(13) 0.21785(13) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.1730(2) 0.25007(12) 0.17231(13) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.1391(2) 0.17371(13) 0.22970(13) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.131221 0.161578 0.288596 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1169(2) 0.11557(14) 0.20060(15) 0.0279(4) Uani 1 1 d . . . . .
H5 H 0.093449 0.063680 0.239687 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1289(2) 0.13296(14) 0.11431(15) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.113659 0.092976 0.094585 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1629(2) 0.20836(14) 0.05741(14) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.170875 0.220239 -0.001444 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1855(2) 0.26676(13) 0.08590(13) 0.0246(4) Uani 1 1 d . . . . .
H8 H 0.209656 0.318344 0.046463 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0607(2) 0.33583(12) 0.29818(13) 0.0224(4) Uani 1 1 d . . . . .
C10 C 0.0855(3) 0.36021(18) 0.35875(16) 0.0360(5) Uani 1 1 d . . . . .
H10 H 0.174222 0.371975 0.352157 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0177(3) 0.3676(2) 0.42869(18) 0.0497(7) Uani 1 1 d . . . . .
H11 H -0.000153 0.384591 0.469893 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1467(3) 0.3501(2) 0.43853(17) 0.0469(7) Uani 1 1 d . . . . .
H12 H -0.217220 0.353856 0.487179 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1727(3) 0.32729(19) 0.3783(2) 0.0458(7) Uani 1 1 d . . . . .
H13 H -0.261867 0.316016 0.385130 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0700(2) 0.32041(16) 0.30699(17) 0.0343(5) Uani 1 1 d . . . . .
H14 H -0.089134 0.305344 0.264953 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1710(2) 0.42994(12) 0.12633(12) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.0391(2) 0.48342(13) 0.12892(14) 0.0242(4) Uani 1 1 d . . . . .
H16 H -0.034699 0.468338 0.175995 0.029 Uiso 1 1 calc R U . . .
C17 C 0.0154(2) 0.55811(14) 0.06347(15) 0.0292(5) Uani 1 1 d . . . . .
H17 H -0.074652 0.594306 0.065721 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1221(3) 0.58044(14) -0.00533(14) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.104928 0.631626 -0.050531 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2543(2) 0.52825(14) -0.00858(14) 0.0275(4) Uani 1 1 d . . . . .
H19 H 0.327534 0.543783 -0.055922 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2795(2) 0.45329(13) 0.05745(13) 0.0238(4) Uani 1 1 d . . . . .
H20 H 0.370276 0.418000 0.055749 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6371(2) 0.19556(15) 0.19081(15) 0.0325(5) Uani 1 1 d . . . . .
C22 C 0.7352(3) 0.23776(17) 0.20846(19) 0.0401(6) Uani 1 1 d . . . . .
H22A H 0.822580 0.237651 0.165908 0.060 Uiso 1 1 calc R U . . .
H22B H 0.756145 0.205995 0.264943 0.060 Uiso 1 1 calc R U . . .
H22C H 0.688948 0.296278 0.205670 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6142(3) 0.24341(18) 0.10074(17) 0.0434(6) Uani 1 1 d . . . . .
H23A H 0.703874 0.237972 0.060778 0.065 Uiso 1 1 calc R U . . .
H23B H 0.575145 0.303410 0.094567 0.065 Uiso 1 1 calc R U . . .
H23C H 0.548938 0.219638 0.088923 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7107(3) 0.10325(16) 0.19740(18) 0.0396(6) Uani 1 1 d . . . . .
H24A H 0.647436 0.074553 0.190370 0.059 Uiso 1 1 calc R U . . .
H24B H 0.736072 0.073799 0.253021 0.059 Uiso 1 1 calc R U . . .
H24C H 0.795578 0.102653 0.152992 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4707(2) 0.17213(15) 0.37499(14) 0.0308(5) Uani 1 1 d . . . . .
C26 C 0.4917(3) 0.24445(19) 0.39489(18) 0.0446(6) Uani 1 1 d . . . . .
H26A H 0.580790 0.260222 0.361035 0.067 Uiso 1 1 calc R U . . .
H26B H 0.493038 0.226769 0.455193 0.067 Uiso 1 1 calc R U . . .
H26C H 0.414768 0.293246 0.381336 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3278(3) 0.14986(18) 0.42766(16) 0.0413(6) Uani 1 1 d . . . . .
H27A H 0.252322 0.198373 0.410337 0.062 Uiso 1 1 calc R U . . .
H27B H 0.325607 0.136309 0.487910 0.062 Uiso 1 1 calc R U . . .
H27C H 0.315087 0.100802 0.418071 0.062 Uiso 1 1 calc R U . . .
C28 C 0.5829(3) 0.09300(18) 0.40267(16) 0.0405(6) Uani 1 1 d . . . . .
H28A H 0.575149 0.048720 0.383432 0.061 Uiso 1 1 calc R U . . .
H28B H 0.569526 0.072617 0.464542 0.061 Uiso 1 1 calc R U . . .
H28C H 0.675820 0.106959 0.377769 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1556(2) 0.25308(14) 0.70825(13) 0.0247(4) Uani 1 1 d . . . . .
C30 C 0.1185(3) 0.22801(19) 0.65088(16) 0.0375(6) Uani 1 1 d . . . . .
C31 C 0.3401(2) 0.32671(13) 0.74779(12) 0.0213(4) Uani 1 1 d . . . . .
C32 C 0.3144(2) 0.41451(14) 0.72940(14) 0.0240(4) Uani 1 1 d . . . . .
H32 H 0.277439 0.451332 0.680812 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3429(2) 0.44781(15) 0.78223(15) 0.0288(5) Uani 1 1 d . . . . .
H33 H 0.326962 0.507456 0.769354 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3945(2) 0.39396(16) 0.85371(15) 0.0302(5) Uani 1 1 d . . . . .
H34 H 0.414981 0.416888 0.889413 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4167(2) 0.30675(15) 0.87367(14) 0.0283(4) Uani 1 1 d . . . . .
H35 H 0.449554 0.270256 0.923724 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3907(2) 0.27286(14) 0.82041(13) 0.0251(4) Uani 1 1 d . . . . .
H36 H 0.407344 0.213165 0.833431 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3336(2) 0.36070(13) 0.57171(13) 0.0230(4) Uani 1 1 d . . . . .
C38 C 0.2191(3) 0.4070(3) 0.53910(18) 0.0709(13) Uani 1 1 d . . . . .
H38 H 0.129083 0.397438 0.571121 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2304(3) 0.4687(3) 0.45924(19) 0.0725(12) Uani 1 1 d . . . . .
H39 H 0.148041 0.500875 0.438124 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3557(3) 0.48318(16) 0.41203(15) 0.0372(5) Uani 1 1 d . . . . .
H40 H 0.363880 0.524363 0.357242 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4691(4) 0.4377(3) 0.4446(3) 0.0896(17) Uani 1 1 d . . . . .
H41 H 0.558691 0.448407 0.412896 0.108 Uiso 1 1 calc R U . . .
C42 C 0.4596(3) 0.3755(2) 0.5231(2) 0.0808(15) Uani 1 1 d . . . . .
H42 H 0.542685 0.342752 0.543114 0.097 Uiso 1 1 calc R U . . .
C43 C 0.4673(2) 0.19691(13) 0.66976(12) 0.0227(4) Uani 1 1 d . . . . .
C44 C 0.4506(2) 0.12056(15) 0.66910(15) 0.0300(5) Uani 1 1 d . . . . .
H44 H 0.359783 0.112357 0.674356 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5673(3) 0.05634(16) 0.66071(17) 0.0357(5) Uani 1 1 d . . . . .
H45 H 0.555564 0.003636 0.662126 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7003(3) 0.06879(15) 0.65031(15) 0.0333(5) Uani 1 1 d . . . . .
H46 H 0.779745 0.025652 0.642054 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7176(2) 0.14407(16) 0.65194(15) 0.0324(5) Uani 1 1 d . . . . .
H47 H 0.808745 0.152318 0.645697 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6009(2) 0.20769(14) 0.66275(15) 0.0288(4) Uani 1 1 d . . . . .
H48 H 0.612593 0.258743 0.665367 0.035 Uiso 1 1 calc R U . . .
C49 C 0.0349(2) 0.13820(13) 0.86821(14) 0.0250(4) Uani 1 1 d . . . . .
C50 C -0.0026(3) 0.09157(15) 0.8215(2) 0.0415(6) Uani 1 1 d . . . . .
H50A H 0.067213 0.092522 0.769091 0.062 Uiso 1 1 calc R U . . .
H50B H -0.095266 0.119538 0.807877 0.062 Uiso 1 1 calc R U . . .
H50C H -0.003795 0.032720 0.857574 0.062 Uiso 1 1 calc R U . . .
C51 C -0.0690(3) 0.13266(16) 0.95264(16) 0.0401(6) Uani 1 1 d . . . . .
H51A H -0.164847 0.148230 0.943118 0.060 Uiso 1 1 calc R U . . .
H51B H -0.056376 0.171609 0.977092 0.060 Uiso 1 1 calc R U . . .
H51C H -0.052320 0.074604 0.991722 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1811(2) 0.09328(14) 0.88738(14) 0.0280(4) Uani 1 1 d . . . . .
H52A H 0.250182 0.098450 0.834117 0.042 Uiso 1 1 calc R U . . .
H52B H 0.181733 0.033229 0.919217 0.042 Uiso 1 1 calc R U . . .
H52C H 0.204876 0.119494 0.921031 0.042 Uiso 1 1 calc R U . . .
C53 C -0.1258(2) 0.32085(13) 0.78933(14) 0.0248(4) Uani 1 1 d . . . . .
C54 C -0.2072(3) 0.29293(17) 0.74679(19) 0.0398(6) Uani 1 1 d . . . . .
H54A H -0.295284 0.334041 0.739014 0.060 Uiso 1 1 calc R U . . .
H54B H -0.227433 0.237051 0.782542 0.060 Uiso 1 1 calc R U . . .
H54C H -0.151063 0.289787 0.691552 0.060 Uiso 1 1 calc R U . . .
C55 C -0.0934(3) 0.40830(14) 0.73386(16) 0.0357(5) Uani 1 1 d . . . . .
H55A H -0.044134 0.406604 0.677013 0.054 Uiso 1 1 calc R U . . .
H55B H -0.034231 0.423568 0.759005 0.054 Uiso 1 1 calc R U . . .
H55C H -0.181083 0.450576 0.730123 0.054 Uiso 1 1 calc R U . . .
C56 C -0.2206(2) 0.33167(16) 0.87225(16) 0.0345(5) Uani 1 1 d . . . . .
H56A H -0.296965 0.381013 0.859484 0.052 Uiso 1 1 calc R U . . .
H56B H -0.165764 0.340113 0.905164 0.052 Uiso 1 1 calc R U . . .
H56C H -0.259725 0.280790 0.905083 0.052 Uiso 1 1 calc R U . . .
C1_1 C 0.0633(3) 0.93156(18) 0.55900(17) 0.0439(7) Uani 1 1 d . . . . .
H1_1 H 0.106912 0.884665 0.599814 0.053 Uiso 1 1 calc R U . . .
C2_1 C -0.0066(3) 0.91768(18) 0.50938(18) 0.0421(6) Uani 1 1 d . . . . .
H2_1 H -0.010904 0.861808 0.515670 0.050 Uiso 1 1 calc R U . . .
C3_1 C -0.0700(3) 0.98733(19) 0.45028(18) 0.0432(6) Uani 1 1 d . . . . .
H3_1 H -0.118541 0.978994 0.415938 0.052 Uiso 1 1 calc R U . . .
C1_2 C 0.5521(4) 0.0658(3) 0.9922(5) 0.101(2) Uani 1 1 d . . . . .
H1_2 H 0.587114 0.113039 0.986507 0.121 Uiso 1 1 calc R U . . .
C2_2 C 0.5779(4) 0.0404(4) 0.9242(4) 0.101(2) Uani 1 1 d . . . . .
H2_2 H 0.633553 0.067991 0.872318 0.122 Uiso 1 1 calc R U . . .
C3_2 C 0.5235(4) -0.0254(4) 0.9303(4) 0.0946(16) Uani 1 1 d . . . . .
H3_2 H 0.537369 -0.042722 0.882517 0.114 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
P1 C1 1.712(2) . ?
P1 C3 1.814(2) . ?
P1 C15 1.815(2) . ?
P1 C9 1.817(2) . ?
P2 C1 1.818(2) . ?
P2 C21 1.895(2) . ?
P2 C25 1.897(2) . ?
P3 C29 1.716(2) . ?
P3 C31 1.800(2) . ?
P3 C43 1.818(2) . ?
P3 C37 1.820(2) . ?
P4 C29 1.807(2) . ?
P4 C49 1.891(2) . ?
P4 C53 1.894(2) . ?
N1 C2 1.161(3) . ?
N2 C30 1.164(3) . ?
C1 C2 1.400(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 C20 1.397(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.523(3) . ?
C21 C24 1.540(3) . ?
C21 C22 1.553(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(4) . ?
C25 C28 1.529(3) . ?
C25 C27 1.549(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.407(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.351(4) . ?
C37 C42 1.353(4) . ?
C38 C39 1.397(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.339(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.338(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.393(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.527(3) . ?
C49 C51 1.532(3) . ?
C49 C52 1.535(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.529(3) . ?
C53 C56 1.533(3) . ?
C53 C55 1.534(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1_1 C3_1 1.380(4) 2_576 ?
C1_1 C2_1 1.388(4) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.390(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 H3_1 0.9500 . ?
C1_2 C2_2 1.349(9) . ?
C1_2 C3_2 1.381(8) 2_657 ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.368(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C3 112.50(9) . . ?
C1 P1 C15 111.08(10) . . ?
C3 P1 C15 107.19(9) . . ?
C1 P1 C9 114.46(10) . . ?
C3 P1 C9 105.89(10) . . ?
C15 P1 C9 105.17(9) . . ?
C1 P2 C21 103.30(10) . . ?
C1 P2 C25 104.88(10) . . ?
C21 P2 C25 109.65(11) . . ?
C29 P3 C31 111.75(10) . . ?
C29 P3 C43 115.68(10) . . ?
C31 P3 C43 105.15(10) . . ?
C29 P3 C37 111.63(11) . . ?
C31 P3 C37 107.20(9) . . ?
C43 P3 C37 104.79(9) . . ?
C29 P4 C49 104.10(10) . . ?
C29 P4 C53 104.53(10) . . ?
C49 P4 C53 110.37(10) . . ?
C2 C1 P1 116.03(15) . . ?
C2 C1 P2 124.32(15) . . ?
P1 C1 P2 119.64(11) . . ?
N1 C2 C1 178.1(2) . . ?
C4 C3 C8 119.49(19) . . ?
C4 C3 P1 121.19(16) . . ?
C8 C3 P1 119.32(16) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.7(2) . . ?
C10 C9 P1 117.79(17) . . ?
C14 C9 P1 122.53(17) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.2(2) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 119.39(19) . . ?
C16 C15 P1 121.17(16) . . ?
C20 C15 P1 119.35(16) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C23 C21 C24 108.9(2) . . ?
C23 C21 C22 107.9(2) . . ?
C24 C21 C22 108.5(2) . . ?
C23 C21 P2 106.65(17) . . ?
C24 C21 P2 107.87(17) . . ?
C22 C21 P2 116.83(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 110.2(2) . . ?
C26 C25 C27 108.4(2) . . ?
C28 C25 C27 106.8(2) . . ?
C26 C25 P2 116.52(17) . . ?
C28 C25 P2 110.73(17) . . ?
C27 C25 P2 103.51(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P3 115.92(16) . . ?
C30 C29 P4 124.27(16) . . ?
P3 C29 P4 119.77(12) . . ?
N2 C30 C29 178.2(3) . . ?
C36 C31 C32 119.86(19) . . ?
C36 C31 P3 119.26(16) . . ?
C32 C31 P3 120.83(16) . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 117.2(2) . . ?
C38 C37 P3 120.23(18) . . ?
C42 C37 P3 122.56(19) . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 120.8(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C48 C43 C44 119.4(2) . . ?
C48 C43 P3 121.00(16) . . ?
C44 C43 P3 119.57(17) . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.1(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 119.8(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 120.4(2) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C51 109.8(2) . . ?
C50 C49 C52 107.88(19) . . ?
C51 C49 C52 108.06(19) . . ?
C50 C49 P4 118.31(16) . . ?
C51 C49 P4 108.36(15) . . ?
C52 C49 P4 103.92(14) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 108.1(2) . . ?
C54 C53 C55 109.9(2) . . ?
C56 C53 C55 106.41(19) . . ?
C54 C53 P4 118.35(15) . . ?
C56 C53 P4 109.11(15) . . ?
C55 C53 P4 104.29(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C3_1 C1_1 C2_1 120.8(2) 2_576 . ?
C3_1 C1_1 H1_1 119.6 2_576 . ?
C2_1 C1_1 H1_1 119.6 . . ?
C1_1 C2_1 C3_1 118.6(3) . . ?
C1_1 C2_1 H2_1 120.7 . . ?
C3_1 C2_1 H2_1 120.7 . . ?
C1_1 C3_1 C2_1 120.7(3) 2_576 . ?
C1_1 C3_1 H3_1 119.7 2_576 . ?
C2_1 C3_1 H3_1 119.7 . . ?
C2_2 C1_2 C3_2 122.1(5) . 2_657 ?
C2_2 C1_2 H1_2 118.9 . . ?
C3_2 C1_2 H1_2 118.9 2_657 . ?
C1_2 C2_2 C3_2 119.7(5) . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C2_2 C3_2 C1_2 118.1(6) . 2_657 ?
C2_2 C3_2 H3_2 120.9 . . ?
C1_2 C3_2 H3_2 120.9 2_657 . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_CS007_sq
_database_code_depnum_ccdc_archive 'CCDC 1943523'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H45 N3 P4'
_chemical_formula_sum            'C60 H45 N3 P4'
_chemical_formula_weight         931.87

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   35.1836(7)
_cell_length_b                   35.1836(7)
_cell_length_c                   9.7068(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10406.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8302
_cell_measurement_theta_min      3.8180
_cell_measurement_theta_max      73.7200

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    1.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            24302
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.838
_diffrn_reflns_theta_max         69.968
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13078
_reflns_number_gt                11575
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²] 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         13078
_refine_ls_number_parameters     806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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
P1 P 0.33807(2) 0.31949(2) 0.79592(6) 0.02096(14) Uani 1 1 d . . . . .
P2 P 0.31962(3) 0.22406(2) 0.80079(7) 0.02639(15) Uani 1 1 d . . . . .
P3 P 0.25826(2) 0.33207(2) 0.80908(7) 0.02398(14) Uani 1 1 d . . . . .
P4 P 0.43094(2) 0.40107(2) 0.78832(6) 0.02082(14) Uani 1 1 d . . . . .
P5 P 0.333333 0.666667 0.60306(11) 0.0167(2) Uani 1 3 d S T P . .
P6 P 0.36243(2) 0.59830(2) 0.60668(6) 0.01857(13) Uani 1 1 d . . . . .
N1 N 0.28413(10) 0.24648(10) 0.4766(3) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.31460(9) 0.37055(9) 0.4793(2) 0.0311(6) Uani 1 1 d . . . . .
N3 N 0.40893(8) 0.33339(9) 0.4798(2) 0.0295(5) Uani 1 1 d . . . . .
N4 N 0.39217(9) 0.66067(9) 0.2793(2) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.32055(10) 0.26692(10) 0.7140(3) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.30146(10) 0.25647(10) 0.5824(3) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.34486(11) 0.19912(11) 0.7001(3) 0.0307(6) Uani 1 1 d . . . . .
C4 C 0.37882(12) 0.22661(11) 0.6104(3) 0.0358(7) Uani 1 1 d . . . . .
H4 H 0.387122 0.256674 0.601496 0.043 Uiso 1 1 calc R U . . .
C5 C 0.40011(13) 0.20943(13) 0.5350(3) 0.0407(8) Uani 1 1 d . . . . .
H5 H 0.423478 0.227830 0.474970 0.049 Uiso 1 1 calc R U . . .
C6 C 0.38733(13) 0.16532(12) 0.5471(3) 0.0393(8) Uani 1 1 d . . . . .
H6 H 0.401642 0.153539 0.493723 0.047 Uiso 1 1 calc R U . . .
C7 C 0.35444(13) 0.13879(12) 0.6348(3) 0.0396(8) Uani 1 1 d . . . . .
H7 H 0.346336 0.108772 0.643310 0.047 Uiso 1 1 calc R U . . .
C8 C 0.33270(13) 0.15526(11) 0.7117(3) 0.0366(7) Uani 1 1 d . . . . .
H8 H 0.309567 0.136549 0.771953 0.044 Uiso 1 1 calc R U . . .
C9 C 0.26523(11) 0.17975(11) 0.8485(3) 0.0336(7) Uani 1 1 d . . . . .
C10 C 0.22886(13) 0.17450(13) 0.7750(4) 0.0459(8) Uani 1 1 d . . . . .
H10 H 0.232729 0.193468 0.700004 0.055 Uiso 1 1 calc R U . . .
C11 C 0.18720(15) 0.14172(16) 0.8110(5) 0.0625(12) Uani 1 1 d . . . . .
H11 H 0.162605 0.138100 0.759671 0.075 Uiso 1 1 calc R U . . .
C12 C 0.18096(16) 0.11442(15) 0.9197(5) 0.0660(13) Uani 1 1 d . . . . .
H12 H 0.152162 0.092112 0.943842 0.079 Uiso 1 1 calc R U . . .
C13 C 0.21700(16) 0.11941(14) 0.9950(5) 0.0595(11) Uani 1 1 d . . . . .
H13 H 0.212854 0.100648 1.070803 0.071 Uiso 1 1 calc R U . . .
C14 C 0.25935(14) 0.15233(12) 0.9578(4) 0.0478(9) Uani 1 1 d . . . . .
H14 H 0.284039 0.155736 1.008008 0.057 Uiso 1 1 calc R U . . .
C15 C 0.34962(11) 0.24266(10) 0.9599(3) 0.0286(6) Uani 1 1 d . . . . .
C16 C 0.33023(12) 0.25184(11) 1.0717(3) 0.0344(7) Uani 1 1 d . . . . .
H16 H 0.301844 0.248531 1.062469 0.041 Uiso 1 1 calc R U . . .
C17 C 0.35248(12) 0.26566(11) 1.1949(3) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.339829 0.272751 1.269940 0.042 Uiso 1 1 calc R U . . .
C18 C 0.39329(12) 0.26922(11) 1.2091(3) 0.0352(7) Uani 1 1 d . . . . .
H18 H 0.408177 0.277891 1.294980 0.042 Uiso 1 1 calc R U . . .
C19 C 0.41225(12) 0.26035(12) 1.1004(4) 0.0411(8) Uani 1 1 d . . . . .
H19 H 0.440467 0.263312 1.110524 0.049 Uiso 1 1 calc R U . . .
C20 C 0.39031(11) 0.24693(11) 0.9747(3) 0.0352(7) Uani 1 1 d . . . . .
H20 H 0.403576 0.240757 0.899276 0.042 Uiso 1 1 calc R U . . .
C21 C 0.30149(9) 0.33534(9) 0.7170(3) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.30840(9) 0.35382(10) 0.5866(3) 0.0255(6) Uani 1 1 d . . . . .
C23 C 0.24802(10) 0.29950(10) 0.9637(3) 0.0273(6) Uani 1 1 d . . . . .
C24 C 0.27322(11) 0.31852(11) 1.0819(3) 0.0326(6) Uani 1 1 d . . . . .
H24 H 0.295677 0.348472 1.081266 0.039 Uiso 1 1 calc R U . . .
C25 C 0.26539(11) 0.29374(12) 1.1991(3) 0.0350(7) Uani 1 1 d . . . . .
H25 H 0.282431 0.306713 1.279408 0.042 Uiso 1 1 calc R U . . .
C26 C 0.23285(12) 0.25001(13) 1.2009(3) 0.0392(7) Uani 1 1 d . . . . .
H26 H 0.227244 0.233102 1.282474 0.047 Uiso 1 1 calc R U . . .
C27 C 0.20874(12) 0.23127(13) 1.0839(4) 0.0449(8) Uani 1 1 d . . . . .
H27 H 0.186799 0.201113 1.083863 0.054 Uiso 1 1 calc R U . . .
C28 C 0.21636(12) 0.25631(12) 0.9652(3) 0.0386(7) Uani 1 1 d . . . . .
H28 H 0.199390 0.243205 0.884856 0.046 Uiso 1 1 calc R U . . .
C29 C 0.20786(10) 0.30592(10) 0.7084(3) 0.0281(6) Uani 1 1 d . . . . .
C30 C 0.20311(11) 0.27419(11) 0.6144(3) 0.0337(7) Uani 1 1 d . . . . .
H30 H 0.226268 0.268106 0.600356 0.040 Uiso 1 1 calc R U . . .
C31 C 0.16410(12) 0.25131(13) 0.5407(4) 0.0412(8) Uani 1 1 d . . . . .
H31 H 0.160135 0.228868 0.478021 0.049 Uiso 1 1 calc R U . . .
C32 C 0.13100(11) 0.26143(13) 0.5591(3) 0.0403(8) Uani 1 1 d . . . . .
H32 H 0.104574 0.246061 0.507778 0.048 Uiso 1 1 calc R U . . .
C33 C 0.13606(11) 0.29365(13) 0.6515(3) 0.0376(7) Uani 1 1 d . . . . .
H33 H 0.113338 0.300495 0.663306 0.045 Uiso 1 1 calc R U . . .
C34 C 0.17490(11) 0.31595(12) 0.7269(3) 0.0322(7) Uani 1 1 d . . . . .
H34 H 0.178691 0.337998 0.790976 0.039 Uiso 1 1 calc R U . . .
C35 C 0.26710(10) 0.38505(11) 0.8660(3) 0.0294(6) Uani 1 1 d . . . . .
C36 C 0.24598(11) 0.38939(12) 0.9805(3) 0.0364(7) Uani 1 1 d . . . . .
H36 H 0.224561 0.364047 1.027924 0.044 Uiso 1 1 calc R U . . .
C37 C 0.25625(12) 0.43095(13) 1.0258(4) 0.0411(8) Uani 1 1 d . . . . .
H37 H 0.241678 0.433788 1.104127 0.049 Uiso 1 1 calc R U . . .
C38 C 0.28703(14) 0.46778(13) 0.9591(3) 0.0430(9) Uani 1 1 d . . . . .
H38 H 0.294442 0.496061 0.992303 0.052 Uiso 1 1 calc R U . . .
C39 C 0.30729(16) 0.46351(13) 0.8427(4) 0.0488(9) Uani 1 1 d . . . . .
H39 H 0.327644 0.488926 0.793294 0.059 Uiso 1 1 calc R U . . .
C40 C 0.29815(13) 0.42272(11) 0.7982(3) 0.0384(8) Uani 1 1 d . . . . .
H40 H 0.313166 0.420233 0.720448 0.046 Uiso 1 1 calc R U . . .
C41 C 0.39020(9) 0.35485(9) 0.7104(3) 0.0233(6) Uani 1 1 d . . . . .
C42 C 0.40027(9) 0.34370(9) 0.5832(3) 0.0216(5) Uani 1 1 d . . . . .
C43 C 0.48141(10) 0.39844(10) 0.8032(3) 0.0259(6) Uani 1 1 d . . . . .
C44 C 0.52320(11) 0.43561(12) 0.8109(3) 0.0350(7) Uani 1 1 d . . . . .
H44 H 0.526326 0.464041 0.811734 0.042 Uiso 1 1 calc R U . . .
C45 C 0.56019(11) 0.43102(14) 0.8173(3) 0.0412(8) Uani 1 1 d . . . . .
H45 H 0.588516 0.456382 0.822175 0.049 Uiso 1 1 calc R U . . .
C46 C 0.55608(12) 0.39007(14) 0.8167(3) 0.0433(9) Uani 1 1 d . . . . .
H46 H 0.581384 0.387039 0.822703 0.052 Uiso 1 1 calc R U . . .
C47 C 0.51538(13) 0.35383(14) 0.8073(4) 0.0467(9) Uani 1 1 d . . . . .
H47 H 0.512642 0.325573 0.805130 0.056 Uiso 1 1 calc R U . . .
C48 C 0.47769(12) 0.35740(11) 0.8009(3) 0.0358(7) Uani 1 1 d . . . . .
H48 H 0.449591 0.331760 0.794981 0.043 Uiso 1 1 calc R U . . .
C49 C 0.44640(10) 0.45243(10) 0.6996(3) 0.0255(6) Uani 1 1 d . . . . .
C50 C 0.47391(11) 0.49264(10) 0.7619(3) 0.0298(6) Uani 1 1 d . . . . .
H50 H 0.484091 0.493468 0.853092 0.036 Uiso 1 1 calc R U . . .
C51 C 0.48658(11) 0.53158(11) 0.6918(3) 0.0349(7) Uani 1 1 d . . . . .
H51 H 0.505863 0.558954 0.734047 0.042 Uiso 1 1 calc R U . . .
C52 C 0.47088(11) 0.53025(11) 0.5595(4) 0.0351(7) Uani 1 1 d . . . . .
H52 H 0.479216 0.556741 0.511053 0.042 Uiso 1 1 calc R U . . .
C53 C 0.44309(10) 0.49022(11) 0.4985(3) 0.0324(7) Uani 1 1 d . . . . .
H53 H 0.432402 0.489351 0.408012 0.039 Uiso 1 1 calc R U . . .
C54 C 0.43059(10) 0.45111(10) 0.5688(3) 0.0274(6) Uani 1 1 d . . . . .
H54 H 0.411285 0.423729 0.526621 0.033 Uiso 1 1 calc R U . . .
C55 C 0.41285(9) 0.40665(10) 0.9567(3) 0.0254(6) Uani 1 1 d . . . . .
C56 C 0.41420(10) 0.38190(10) 1.0657(3) 0.0287(6) Uani 1 1 d . . . . .
H56 H 0.426751 0.363686 1.053667 0.034 Uiso 1 1 calc R U . . .
C57 C 0.39706(11) 0.38391(11) 1.1930(3) 0.0329(7) Uani 1 1 d . . . . .
H57 H 0.398022 0.367150 1.268251 0.039 Uiso 1 1 calc R U . . .
C58 C 0.37842(11) 0.41060(11) 1.2101(3) 0.0344(7) Uani 1 1 d . . . . .
H58 H 0.366956 0.412149 1.297183 0.041 Uiso 1 1 calc R U . . .
C59 C 0.37663(12) 0.43467(12) 1.1007(3) 0.0380(7) Uani 1 1 d . . . . .
H59 H 0.363532 0.452410 1.112325 0.046 Uiso 1 1 calc R U . . .
C60 C 0.39399(11) 0.43305(11) 0.9734(3) 0.0318(6) Uani 1 1 d . . . . .
H60 H 0.392984 0.449837 0.898269 0.038 Uiso 1 1 calc R U . . .
C61 C 0.35832(9) 0.63842(9) 0.5200(3) 0.0189(5) Uani 1 1 d . . . . .
C62 C 0.37639(9) 0.64986(9) 0.3871(3) 0.0219(5) Uani 1 1 d . . . . .
C63 C 0.41750(9) 0.61291(9) 0.6606(3) 0.0227(5) Uani 1 1 d . . . . .
C64 C 0.42679(10) 0.59815(10) 0.7824(3) 0.0253(6) Uani 1 1 d . . . . .
H64 H 0.403711 0.579335 0.842691 0.030 Uiso 1 1 calc R U . . .
C65 C 0.47020(10) 0.61121(10) 0.8150(3) 0.0279(6) Uani 1 1 d . . . . .
H65 H 0.476779 0.601756 0.898815 0.034 Uiso 1 1 calc R U . . .
C66 C 0.50381(10) 0.63792(10) 0.7258(3) 0.0300(6) Uani 1 1 d . . . . .
H66 H 0.533316 0.646560 0.748468 0.036 Uiso 1 1 calc R U . . .
C67 C 0.49455(10) 0.65210(10) 0.6036(3) 0.0291(6) Uani 1 1 d . . . . .
H67 H 0.517541 0.669720 0.541350 0.035 Uiso 1 1 calc R U . . .
C68 C 0.45190(10) 0.64052(10) 0.5729(3) 0.0265(6) Uani 1 1 d . . . . .
H68 H 0.445758 0.651391 0.491351 0.032 Uiso 1 1 calc R U . . .
C69 C 0.34449(9) 0.55004(9) 0.4997(3) 0.0228(5) Uani 1 1 d . . . . .
C70 C 0.35886(10) 0.52027(10) 0.5237(3) 0.0279(6) Uani 1 1 d . . . . .
H70 H 0.379681 0.525744 0.594357 0.033 Uiso 1 1 calc R U . . .
C71 C 0.34265(11) 0.48250(11) 0.4440(3) 0.0323(7) Uani 1 1 d . . . . .
H71 H 0.351846 0.461755 0.461584 0.039 Uiso 1 1 calc R U . . .
C72 C 0.31310(11) 0.47510(10) 0.3390(3) 0.0333(7) Uani 1 1 d . . . . .
H72 H 0.302165 0.449317 0.284458 0.040 Uiso 1 1 calc R U . . .
C73 C 0.29944(11) 0.50500(11) 0.3133(3) 0.0353(7) Uani 1 1 d . . . . .
H73 H 0.279409 0.499946 0.240470 0.042 Uiso 1 1 calc R U . . .
C74 C 0.31506(10) 0.54259(10) 0.3941(3) 0.0299(6) Uani 1 1 d . . . . .
H74 H 0.305550 0.563104 0.376833 0.036 Uiso 1 1 calc R U . . .
C75 C 0.32760(9) 0.58309(8) 0.7570(3) 0.0201(5) Uani 1 1 d . . . . .
C76 C 0.34355(9) 0.60528(9) 0.8812(3) 0.0241(6) Uani 1 1 d . . . . .
H76 H 0.373630 0.627085 0.889099 0.029 Uiso 1 1 calc R U . . .
C77 C 0.31593(10) 0.59580(10) 0.9931(3) 0.0251(6) Uani 1 1 d . . . . .
H77 H 0.326984 0.610654 1.078149 0.030 Uiso 1 1 calc R U . . .
C78 C 0.27174(10) 0.56425(10) 0.9800(3) 0.0266(6) Uani 1 1 d . . . . .
H78 H 0.252593 0.557443 1.056563 0.032 Uiso 1 1 calc R U . . .
C79 C 0.25575(10) 0.54298(10) 0.8570(3) 0.0276(6) Uani 1 1 d . . . . .
H79 H 0.225429 0.521996 0.848524 0.033 Uiso 1 1 calc R U . . .
C80 C 0.28343(9) 0.55176(10) 0.7445(3) 0.0249(6) Uani 1 1 d . . . . .
H80 H 0.272265 0.536529 0.660092 0.030 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
P1 C21 1.809(3) . ?
P1 C1 1.815(3) . ?
P1 C41 1.822(3) . ?
P2 C1 1.713(3) . ?
P2 C15 1.799(3) . ?
P2 C3 1.814(3) . ?
P2 C9 1.823(3) . ?
P3 C21 1.717(3) . ?
P3 C23 1.812(3) . ?
P3 C35 1.816(3) . ?
P3 C29 1.821(3) . ?
P4 C41 1.714(3) . ?
P4 C55 1.800(3) . ?
P4 C49 1.822(3) . ?
P4 C43 1.829(3) . ?
P5 C61 1.812(3) 3_565 ?
P5 C61 1.812(3) 2_665 ?
P5 C61 1.812(3) . ?
P6 C61 1.710(3) . ?
P6 C75 1.806(3) . ?
P6 C69 1.813(3) . ?
P6 C63 1.816(3) . ?
N1 C2 1.156(4) . ?
N2 C22 1.162(4) . ?
N3 C42 1.159(4) . ?
N4 C62 1.156(4) . ?
C1 C2 1.404(4) . ?
C3 C8 1.384(5) . ?
C3 C4 1.402(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.378(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.370(5) . ?
C15 C16 1.403(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C23 C28 1.363(5) . ?
C23 C24 1.399(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.382(4) . ?
C29 C30 1.386(5) . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C40 1.391(5) . ?
C36 C37 1.390(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.394(4) . ?
C43 C48 1.384(4) . ?
C43 C44 1.398(5) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.378(4) . ?
C49 C50 1.391(4) . ?
C50 C51 1.388(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.387(4) . ?
C55 C60 1.395(4) . ?
C56 C57 1.392(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.405(4) . ?
C63 C64 1.395(4) . ?
C63 C68 1.399(4) . ?
C64 C65 1.394(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.377(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.386(4) . ?
C69 C70 1.392(4) . ?
C70 C71 1.390(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.381(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.390(4) . ?
C75 C76 1.393(4) . ?
C76 C77 1.383(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.391(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 P1 C1 101.39(13) . . ?
C21 P1 C41 103.03(13) . . ?
C1 P1 C41 102.08(13) . . ?
C1 P2 C15 110.62(14) . . ?
C1 P2 C3 111.24(14) . . ?
C15 P2 C3 107.35(14) . . ?
C1 P2 C9 115.30(15) . . ?
C15 P2 C9 105.49(14) . . ?
C3 P2 C9 106.36(15) . . ?
C21 P3 C23 111.27(13) . . ?
C21 P3 C35 113.45(14) . . ?
C23 P3 C35 105.98(14) . . ?
C21 P3 C29 111.15(13) . . ?
C23 P3 C29 106.83(14) . . ?
C35 P3 C29 107.80(14) . . ?
C41 P4 C55 109.29(13) . . ?
C41 P4 C49 115.19(13) . . ?
C55 P4 C49 105.52(13) . . ?
C41 P4 C43 111.05(14) . . ?
C55 P4 C43 109.82(13) . . ?
C49 P4 C43 105.74(14) . . ?
C61 P5 C61 101.73(10) 3_565 2_665 ?
C61 P5 C61 101.72(10) 3_565 . ?
C61 P5 C61 101.73(10) 2_665 . ?
C61 P6 C75 108.49(12) . . ?
C61 P6 C69 110.96(13) . . ?
C75 P6 C69 108.55(12) . . ?
C61 P6 C63 115.26(13) . . ?
C75 P6 C63 108.72(12) . . ?
C69 P6 C63 104.64(13) . . ?
C2 C1 P2 114.9(2) . . ?
C2 C1 P1 122.7(2) . . ?
P2 C1 P1 121.95(16) . . ?
N1 C2 C1 177.1(4) . . ?
C8 C3 C4 120.1(3) . . ?
C8 C3 P2 122.8(3) . . ?
C4 C3 P2 117.1(2) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 119.7(3) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 P2 121.3(3) . . ?
C10 C9 P2 119.0(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 P2 121.4(2) . . ?
C16 C15 P2 118.9(2) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P3 116.6(2) . . ?
C22 C21 P1 123.1(2) . . ?
P3 C21 P1 120.13(15) . . ?
N2 C22 C21 177.9(3) . . ?
C28 C23 C24 119.5(3) . . ?
C28 C23 P3 120.5(2) . . ?
C24 C23 P3 119.9(2) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C34 C29 C30 120.9(3) . . ?
C34 C29 P3 122.0(2) . . ?
C30 C29 P3 117.1(2) . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C29 C34 C33 119.9(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C40 118.9(3) . . ?
C36 C35 P3 122.0(3) . . ?
C40 C35 P3 119.0(2) . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C35 120.6(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C42 C41 P4 116.6(2) . . ?
C42 C41 P1 121.5(2) . . ?
P4 C41 P1 121.72(16) . . ?
N3 C42 C41 177.6(3) . . ?
C48 C43 C44 118.9(3) . . ?
C48 C43 P4 117.6(2) . . ?
C44 C43 P4 123.4(2) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C47 119.7(3) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C54 C49 C50 119.9(3) . . ?
C54 C49 P4 119.1(2) . . ?
C50 C49 P4 120.9(2) . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.6(3) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C60 120.4(3) . . ?
C56 C55 P4 120.0(2) . . ?
C60 C55 P4 119.4(2) . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C58 120.0(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 119.7(3) . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C62 C61 P6 118.36(19) . . ?
C62 C61 P5 121.69(19) . . ?
P6 C61 P5 119.89(14) . . ?
N4 C62 C61 177.7(3) . . ?
C64 C63 C68 119.5(3) . . ?
C64 C63 P6 123.7(2) . . ?
C68 C63 P6 116.8(2) . . ?
C65 C64 C63 119.5(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C63 120.7(3) . . ?
C67 C68 H68 119.7 . . ?
C63 C68 H68 119.7 . . ?
C74 C69 C70 120.0(3) . . ?
C74 C69 P6 118.6(2) . . ?
C70 C69 P6 121.4(2) . . ?
C71 C70 C69 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C72 C71 C70 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 119.9(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C69 C74 C73 119.9(3) . . ?
C69 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C80 C75 C76 119.8(2) . . ?
C80 C75 P6 119.2(2) . . ?
C76 C75 P6 120.7(2) . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 119.4(3) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C80 120.8(3) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 119.2(3) . . ?
C75 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?

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
C15 P2 C1 C2 174.4(2) . . . . ?
C3 P2 C1 C2 55.1(3) . . . . ?
C9 P2 C1 C2 -66.1(3) . . . . ?
C15 P2 C1 P1 -13.7(2) . . . . ?
C3 P2 C1 P1 -132.89(18) . . . . ?
C9 P2 C1 P1 105.9(2) . . . . ?
C21 P1 C1 C2 27.5(3) . . . . ?
C41 P1 C1 C2 -78.7(3) . . . . ?
C21 P1 C1 P2 -143.84(19) . . . . ?
C41 P1 C1 P2 110.00(19) . . . . ?
C1 P2 C3 C8 -150.8(3) . . . . ?
C15 P2 C3 C8 88.0(3) . . . . ?
C9 P2 C3 C8 -24.5(3) . . . . ?
C1 P2 C3 C4 30.9(3) . . . . ?
C15 P2 C3 C4 -90.3(3) . . . . ?
C9 P2 C3 C4 157.2(2) . . . . ?
C8 C3 C4 C5 -0.6(5) . . . . ?
P2 C3 C4 C5 177.8(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C4 C3 C8 C7 0.4(5) . . . . ?
P2 C3 C8 C7 -177.8(2) . . . . ?
C6 C7 C8 C3 -0.7(5) . . . . ?
C1 P2 C9 C14 -155.5(3) . . . . ?
C15 P2 C9 C14 -33.1(3) . . . . ?
C3 P2 C9 C14 80.7(3) . . . . ?
C1 P2 C9 C10 22.7(3) . . . . ?
C15 P2 C9 C10 145.0(3) . . . . ?
C3 P2 C9 C10 -101.1(3) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
P2 C9 C10 C11 -178.7(3) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C10 C9 C14 C13 -0.2(6) . . . . ?
P2 C9 C14 C13 178.0(3) . . . . ?
C12 C13 C14 C9 0.6(7) . . . . ?
C1 P2 C15 C20 -105.4(3) . . . . ?
C3 P2 C15 C20 16.1(3) . . . . ?
C9 P2 C15 C20 129.3(3) . . . . ?
C1 P2 C15 C16 76.2(3) . . . . ?
C3 P2 C15 C16 -162.2(3) . . . . ?
C9 P2 C15 C16 -49.1(3) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
P2 C15 C16 C17 179.3(2) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
P2 C15 C20 C19 -178.3(3) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C23 P3 C21 C22 170.7(2) . . . . ?
C35 P3 C21 C22 -69.9(3) . . . . ?
C29 P3 C21 C22 51.7(3) . . . . ?
C23 P3 C21 P1 -14.4(2) . . . . ?
C35 P3 C21 P1 104.97(19) . . . . ?
C29 P3 C21 P1 -133.35(18) . . . . ?
C1 P1 C21 C22 -80.2(3) . . . . ?
C41 P1 C21 C22 25.2(3) . . . . ?
C1 P1 C21 P3 105.21(18) . . . . ?
C41 P1 C21 P3 -149.38(17) . . . . ?
C21 P3 C23 C28 -97.1(3) . . . . ?
C35 P3 C23 C28 139.2(3) . . . . ?
C29 P3 C23 C28 24.4(3) . . . . ?
C21 P3 C23 C24 81.9(3) . . . . ?
C35 P3 C23 C24 -41.9(3) . . . . ?
C29 P3 C23 C24 -156.7(2) . . . . ?
C28 C23 C24 C25 -1.0(5) . . . . ?
P3 C23 C24 C25 -180.0(2) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
P3 C23 C28 C27 179.6(3) . . . . ?
C26 C27 C28 C23 0.6(6) . . . . ?
C21 P3 C29 C34 -150.3(3) . . . . ?
C23 P3 C29 C34 88.1(3) . . . . ?
C35 P3 C29 C34 -25.4(3) . . . . ?
C21 P3 C29 C30 31.7(3) . . . . ?
C23 P3 C29 C30 -89.9(3) . . . . ?
C35 P3 C29 C30 156.6(2) . . . . ?
C34 C29 C30 C31 -1.8(5) . . . . ?
P3 C29 C30 C31 176.2(3) . . . . ?
C29 C30 C31 C32 1.9(5) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C30 C29 C34 C33 0.7(5) . . . . ?
P3 C29 C34 C33 -177.2(2) . . . . ?
C32 C33 C34 C29 0.4(5) . . . . ?
C21 P3 C35 C36 -154.8(2) . . . . ?
C23 P3 C35 C36 -32.4(3) . . . . ?
C29 P3 C35 C36 81.7(3) . . . . ?
C21 P3 C35 C40 20.9(3) . . . . ?
C23 P3 C35 C40 143.3(3) . . . . ?
C29 P3 C35 C40 -102.6(3) . . . . ?
C40 C35 C36 C37 -0.3(5) . . . . ?
P3 C35 C36 C37 175.3(2) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 1.8(5) . . . . ?
C37 C38 C39 C40 -3.1(6) . . . . ?
C38 C39 C40 C35 2.7(6) . . . . ?
C36 C35 C40 C39 -0.9(5) . . . . ?
P3 C35 C40 C39 -176.7(3) . . . . ?
C55 P4 C41 C42 -174.9(2) . . . . ?
C49 P4 C41 C42 66.5(2) . . . . ?
C43 P4 C41 C42 -53.6(2) . . . . ?
C55 P4 C41 P1 0.0(2) . . . . ?
C49 P4 C41 P1 -118.57(17) . . . . ?
C43 P4 C41 P1 121.28(17) . . . . ?
C21 P1 C41 C42 -84.1(2) . . . . ?
C1 P1 C41 C42 20.8(3) . . . . ?
C21 P1 C41 P4 101.27(18) . . . . ?
C1 P1 C41 P4 -153.84(17) . . . . ?
C41 P4 C43 C48 -22.9(3) . . . . ?
C55 P4 C43 C48 98.1(3) . . . . ?
C49 P4 C43 C48 -148.5(2) . . . . ?
C41 P4 C43 C44 154.4(2) . . . . ?
C55 P4 C43 C44 -84.6(3) . . . . ?
C49 P4 C43 C44 28.8(3) . . . . ?
C48 C43 C44 C45 -0.6(5) . . . . ?
P4 C43 C44 C45 -177.8(2) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 1.1(5) . . . . ?
C45 C46 C47 C48 -1.2(6) . . . . ?
C44 C43 C48 C47 0.5(5) . . . . ?
P4 C43 C48 C47 177.9(3) . . . . ?
C46 C47 C48 C43 0.4(5) . . . . ?
C41 P4 C49 C54 -10.3(3) . . . . ?
C55 P4 C49 C54 -130.9(2) . . . . ?
C43 P4 C49 C54 112.7(2) . . . . ?
C41 P4 C49 C50 169.9(2) . . . . ?
C55 P4 C49 C50 49.3(3) . . . . ?
C43 P4 C49 C50 -67.1(3) . . . . ?
C54 C49 C50 C51 -1.8(5) . . . . ?
P4 C49 C50 C51 178.0(2) . . . . ?
C49 C50 C51 C52 1.3(5) . . . . ?
C50 C51 C52 C53 -0.5(5) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C50 C49 C54 C53 1.4(4) . . . . ?
P4 C49 C54 C53 -178.4(2) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C41 P4 C55 C56 79.5(3) . . . . ?
C49 P4 C55 C56 -156.1(2) . . . . ?
C43 P4 C55 C56 -42.6(3) . . . . ?
C41 P4 C55 C60 -94.9(3) . . . . ?
C49 P4 C55 C60 29.5(3) . . . . ?
C43 P4 C55 C60 143.0(3) . . . . ?
C60 C55 C56 C57 -0.8(5) . . . . ?
P4 C55 C56 C57 -175.1(2) . . . . ?
C55 C56 C57 C58 0.3(5) . . . . ?
C56 C57 C58 C59 0.6(5) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C58 C59 C60 C55 0.5(5) . . . . ?
C56 C55 C60 C59 0.3(5) . . . . ?
P4 C55 C60 C59 174.7(3) . . . . ?
C75 P6 C61 C62 -168.9(2) . . . . ?
C69 P6 C61 C62 -49.7(3) . . . . ?
C63 P6 C61 C62 69.0(2) . . . . ?
C75 P6 C61 P5 13.9(2) . . . . ?
C69 P6 C61 P5 133.06(16) . . . . ?
C63 P6 C61 P5 -108.25(17) . . . . ?
C61 P5 C61 C62 78.49(18) 3_565 . . . ?
C61 P5 C61 C62 -26.3(2) 2_665 . . . ?
C61 P5 C61 P6 -104.4(2) 3_565 . . . ?
C61 P5 C61 P6 150.86(19) 2_665 . . . ?
C61 P6 C63 C64 145.5(2) . . . . ?
C75 P6 C63 C64 23.5(3) . . . . ?
C69 P6 C63 C64 -92.4(2) . . . . ?
C61 P6 C63 C68 -34.6(3) . . . . ?
C75 P6 C63 C68 -156.6(2) . . . . ?
C69 P6 C63 C68 87.6(2) . . . . ?
C68 C63 C64 C65 0.1(4) . . . . ?
P6 C63 C64 C65 -179.9(2) . . . . ?
C63 C64 C65 C66 -1.3(4) . . . . ?
C64 C65 C66 C67 0.4(4) . . . . ?
C65 C66 C67 C68 1.8(5) . . . . ?
C66 C67 C68 C63 -3.0(5) . . . . ?
C64 C63 C68 C67 2.0(4) . . . . ?
P6 C63 C68 C67 -177.9(2) . . . . ?
C61 P6 C69 C74 -25.2(3) . . . . ?
C75 P6 C69 C74 94.0(2) . . . . ?
C63 P6 C69 C74 -150.1(2) . . . . ?
C61 P6 C69 C70 156.3(2) . . . . ?
C75 P6 C69 C70 -84.6(3) . . . . ?
C63 P6 C69 C70 31.4(3) . . . . ?
C74 C69 C70 C71 -1.8(4) . . . . ?
P6 C69 C70 C71 176.7(2) . . . . ?
C69 C70 C71 C72 1.5(5) . . . . ?
C70 C71 C72 C73 -0.3(5) . . . . ?
C71 C72 C73 C74 -0.7(5) . . . . ?
C70 C69 C74 C73 0.9(4) . . . . ?
P6 C69 C74 C73 -177.7(2) . . . . ?
C72 C73 C74 C69 0.4(5) . . . . ?
C61 P6 C75 C80 85.4(2) . . . . ?
C69 P6 C75 C80 -35.2(2) . . . . ?
C63 P6 C75 C80 -148.5(2) . . . . ?
C61 P6 C75 C76 -88.5(2) . . . . ?
C69 P6 C75 C76 150.9(2) . . . . ?
C63 P6 C75 C76 37.6(2) . . . . ?
C80 C75 C76 C77 1.2(4) . . . . ?
P6 C75 C76 C77 175.1(2) . . . . ?
C75 C76 C77 C78 -1.0(4) . . . . ?
C76 C77 C78 C79 -0.3(4) . . . . ?
C77 C78 C79 C80 1.4(4) . . . . ?
C76 C75 C80 C79 -0.1(4) . . . . ?
P6 C75 C80 C79 -174.1(2) . . . . ?
C78 C79 C80 C75 -1.2(4) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_CS066
_database_code_depnum_ccdc_archive 'CCDC 1943526'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 N2 O3 P3 Rh, 3(C H Cl3)'
_chemical_formula_sum            'C55 H51 Cl9 N2 O3 P3 Rh'
_chemical_formula_weight         1302.84

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.00739(5)
_cell_length_b                   22.02102(12)
_cell_length_c                   24.05162(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.9893(5)
_cell_angle_gamma                90
_cell_volume                     5680.79(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33764
_cell_measurement_theta_min      2.7420
_cell_measurement_theta_max      77.1580

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    7.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51112
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         74.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11595
_reflns_number_gt                11147
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018 (Sheldrick, 2018)'
_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)+(0.0391P)²+5.7454P] 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         11595
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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
Rh1 Rh 0.24439(2) 0.18767(2) 0.38907(2) 0.01601(5) Uani 1 1 d . . . . .
P1 P 0.40224(4) 0.25357(2) 0.41276(2) 0.01451(9) Uani 1 1 d . . . . .
P2 P 0.58023(4) 0.14331(2) 0.41318(2) 0.01572(9) Uani 1 1 d . . . . .
P3 P 0.26783(4) 0.34573(2) 0.31768(2) 0.01604(9) Uani 1 1 d . . . . .
O1 O 0.17860(18) 0.19634(9) 0.50108(7) 0.0416(4) Uani 1 1 d . . . . .
O2 O 0.09627(13) 0.12680(6) 0.36433(6) 0.0234(3) Uani 1 1 d . . . . .
O3 O 0.28827(12) 0.17557(6) 0.31023(6) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.74721(16) 0.28604(8) 0.45765(8) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.60069(16) 0.33526(8) 0.32635(7) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.55325(17) 0.21910(8) 0.42391(8) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.66041(18) 0.25556(8) 0.44194(8) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.73383(17) 0.12585(9) 0.45681(8) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.7618(2) 0.14194(9) 0.51462(9) 0.0247(4) Uani 1 1 d . . . . .
H4 H 0.701120 0.162179 0.530384 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8779(2) 0.12846(10) 0.54904(9) 0.0292(4) Uani 1 1 d . . . . .
H5 H 0.896016 0.138562 0.588445 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9672(2) 0.10009(11) 0.52546(10) 0.0327(5) Uani 1 1 d . . . . .
H6 H 1.046529 0.090646 0.548947 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9420(2) 0.08560(12) 0.46850(10) 0.0347(5) Uani 1 1 d . . . . .
H7 H 1.004345 0.067145 0.452542 0.042 Uiso 1 1 calc R U . . .
C8 C 0.82455(19) 0.09799(11) 0.43399(9) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.806813 0.087274 0.394733 0.033 Uiso 1 1 calc R U . . .
C9 C 0.46842(17) 0.09309(8) 0.43452(8) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.38487(18) 0.05796(9) 0.39511(9) 0.0227(4) Uani 1 1 d . . . . .
H10 H 0.385751 0.059871 0.355744 0.027 Uiso 1 1 calc R U . . .
C11 C 0.30017(19) 0.02009(9) 0.41344(10) 0.0270(4) Uani 1 1 d . . . . .
H11 H 0.244111 -0.004119 0.386611 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2977(2) 0.01772(9) 0.47067(10) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.238972 -0.007590 0.483028 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3809(2) 0.05232(9) 0.50997(9) 0.0271(4) Uani 1 1 d . . . . .
H13 H 0.379374 0.050341 0.549264 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4662(2) 0.08975(9) 0.49231(9) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.523151 0.113163 0.519504 0.028 Uiso 1 1 calc R U . . .
C15 C 0.58834(17) 0.12484(9) 0.34041(8) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.59593(18) 0.06532(9) 0.32079(9) 0.0235(4) Uani 1 1 d . . . . .
H16 H 0.590704 0.031897 0.345124 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6110(2) 0.05529(10) 0.26593(9) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.613769 0.014950 0.252275 0.034 Uiso 1 1 calc R U . . .
C18 C 0.62226(19) 0.10423(11) 0.23066(9) 0.0286(4) Uani 1 1 d . . . . .
H18 H 0.634229 0.097187 0.193287 0.034 Uiso 1 1 calc R U . . .
C19 C 0.61597(19) 0.16304(10) 0.25003(9) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.624207 0.196356 0.226054 0.031 Uiso 1 1 calc R U . . .
C20 C 0.59760(18) 0.17344(9) 0.30462(8) 0.0208(4) Uani 1 1 d . . . . .
H20 H 0.591350 0.213860 0.317499 0.025 Uiso 1 1 calc R U . . .
C21 C 0.39715(17) 0.30717(8) 0.35531(8) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.50893(17) 0.32328(8) 0.34006(8) 0.0178(4) Uani 1 1 d . . . . .
C23 C 0.25714(18) 0.42293(8) 0.34318(8) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.36609(19) 0.45021(9) 0.37377(8) 0.0221(4) Uani 1 1 d . . . . .
H24 H 0.442950 0.428842 0.380111 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3621(2) 0.50870(9) 0.39495(9) 0.0262(4) Uani 1 1 d . . . . .
H25 H 0.436448 0.527379 0.415571 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2500(2) 0.53988(10) 0.38611(9) 0.0281(4) Uani 1 1 d . . . . .
H26 H 0.247390 0.579519 0.401382 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1419(2) 0.51331(10) 0.35506(10) 0.0293(4) Uani 1 1 d . . . . .
H27 H 0.065537 0.535095 0.348372 0.035 Uiso 1 1 calc R U . . .
C28 C 0.14492(19) 0.45485(9) 0.33363(9) 0.0250(4) Uani 1 1 d . . . . .
H28 H 0.070546 0.436634 0.312483 0.030 Uiso 1 1 calc R U . . .
C29 C 0.28073(17) 0.35325(9) 0.24438(8) 0.0196(4) Uani 1 1 d . . . . .
C30 C 0.23413(19) 0.40404(9) 0.21155(9) 0.0235(4) Uani 1 1 d . . . . .
H30 H 0.196820 0.436301 0.227980 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2425(2) 0.40721(10) 0.15496(9) 0.0287(4) Uani 1 1 d . . . . .
H31 H 0.211234 0.441827 0.132740 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2962(2) 0.36023(11) 0.13064(9) 0.0297(5) Uani 1 1 d . . . . .
H32 H 0.300694 0.362455 0.091708 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3434(2) 0.30982(10) 0.16315(9) 0.0265(4) Uani 1 1 d . . . . .
H33 H 0.380682 0.277754 0.146446 0.032 Uiso 1 1 calc R U . . .
C34 C 0.33628(19) 0.30616(9) 0.21984(9) 0.0228(4) Uani 1 1 d . . . . .
H34 H 0.369051 0.271749 0.242019 0.027 Uiso 1 1 calc R U . . .
C35 C 0.12045(18) 0.31001(8) 0.31751(9) 0.0205(4) Uani 1 1 d . . . . .
C36 C 0.05749(19) 0.32175(10) 0.36085(9) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.091828 0.349330 0.390614 0.031 Uiso 1 1 calc R U . . .
C37 C -0.0549(2) 0.29318(11) 0.36038(10) 0.0314(5) Uani 1 1 d . . . . .
H37 H -0.097137 0.300650 0.390079 0.038 Uiso 1 1 calc R U . . .
C38 C -0.1052(2) 0.25389(11) 0.31665(12) 0.0362(5) Uani 1 1 d . . . . .
H38 H -0.182209 0.234310 0.316530 0.043 Uiso 1 1 calc R U . . .
C39 C -0.0453(2) 0.24253(11) 0.27292(11) 0.0333(5) Uani 1 1 d . . . . .
H39 H -0.081421 0.215533 0.242941 0.040 Uiso 1 1 calc R U . . .
C40 C 0.06776(19) 0.27068(9) 0.27290(9) 0.0251(4) Uani 1 1 d . . . . .
H40 H 0.108927 0.263270 0.242822 0.030 Uiso 1 1 calc R U . . .
C41 C 0.42515(17) 0.30280(8) 0.47724(8) 0.0171(3) Uani 1 1 d . . . . .
H41 H 0.492378 0.332204 0.473903 0.020 Uiso 1 1 calc R U . . .
C42 C 0.31020(17) 0.34132(9) 0.47899(8) 0.0188(4) Uani 1 1 d . . . . .
H42A H 0.283318 0.363415 0.442444 0.023 Uiso 1 1 calc R U . . .
H42B H 0.241073 0.314396 0.483554 0.023 Uiso 1 1 calc R U . . .
C43 C 0.33785(19) 0.38701(9) 0.52825(8) 0.0230(4) Uani 1 1 d . . . . .
H43A H 0.400605 0.416691 0.521567 0.028 Uiso 1 1 calc R U . . .
H43B H 0.260760 0.409527 0.529661 0.028 Uiso 1 1 calc R U . . .
C44 C 0.38672(19) 0.35496(10) 0.58517(8) 0.0240(4) Uani 1 1 d . . . . .
H44A H 0.410044 0.385597 0.615844 0.029 Uiso 1 1 calc R U . . .
H44B H 0.320141 0.329083 0.594177 0.029 Uiso 1 1 calc R U . . .
C45 C 0.49999(19) 0.31584(9) 0.58297(8) 0.0225(4) Uani 1 1 d . . . . .
H45A H 0.527180 0.294014 0.619646 0.027 Uiso 1 1 calc R U . . .
H45B H 0.569352 0.342404 0.578013 0.027 Uiso 1 1 calc R U . . .
C46 C 0.47183(18) 0.26963(9) 0.53416(8) 0.0199(4) Uani 1 1 d . . . . .
H46A H 0.407560 0.240665 0.540558 0.024 Uiso 1 1 calc R U . . .
H46B H 0.548239 0.246400 0.533032 0.024 Uiso 1 1 calc R U . . .
C47 C 0.2070(2) 0.19472(9) 0.45765(9) 0.0266(4) Uani 1 1 d . . . . .
C48 C -0.0391(2) 0.05460(13) 0.31114(11) 0.0412(6) Uani 1 1 d . . . . .
H48A H -0.115637 0.078237 0.308327 0.062 Uiso 1 1 calc R U . . .
H48B H -0.027348 0.027522 0.344260 0.062 Uiso 1 1 calc R U . . .
H48C H -0.045517 0.030408 0.276402 0.062 Uiso 1 1 calc R U . . .
C49 C 0.07114(19) 0.09729(10) 0.31801(9) 0.0257(4) Uani 1 1 d . . . . .
C50 C 0.13376(19) 0.10087(10) 0.27363(9) 0.0262(4) Uani 1 1 d . . . . .
H50 H 0.105291 0.074904 0.241834 0.031 Uiso 1 1 calc R U . . .
C51 C 0.23407(18) 0.13887(9) 0.27143(8) 0.0210(4) Uani 1 1 d . . . . .
C52 C 0.2852(2) 0.13700(10) 0.21845(9) 0.0274(4) Uani 1 1 d . . . . .
H52A H 0.235165 0.109078 0.190740 0.041 Uiso 1 1 calc R U . . .
H52B H 0.371839 0.122943 0.228278 0.041 Uiso 1 1 calc R U . . .
H52C H 0.281800 0.177767 0.201829 0.041 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.67795(7) 0.32170(3) 0.16637(3) 0.04485(15) Uani 1 1 d . . . . .
Cl2_1 Cl 0.58907(6) 0.43448(3) 0.20405(3) 0.04120(14) Uani 1 1 d . . . . .
Cl3_1 Cl 0.85336(6) 0.41056(3) 0.22406(3) 0.04976(16) Uani 1 1 d . . . . .
C1_1 C 0.7051(2) 0.37844(10) 0.21947(9) 0.0285(4) Uani 1 1 d . . . . .
H1_1 H 0.702913 0.359402 0.256986 0.034 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.69499(8) 0.48474(3) 0.35398(3) 0.05221(17) Uani 1 1 d . . . . .
Cl2_2 Cl 0.92378(6) 0.44977(4) 0.43195(4) 0.05810(19) Uani 1 1 d . . . . .
Cl3_2 Cl 0.69012(6) 0.44324(3) 0.46701(3) 0.03695(13) Uani 1 1 d . . . . .
C1_2 C 0.7633(2) 0.43472(11) 0.40983(10) 0.0323(5) Uani 1 1 d . . . . .
H1_2 H 0.751651 0.392004 0.395510 0.039 Uiso 1 1 calc R U . . .
Cl1A_3 Cl 0.00560(14) 0.37175(6) 0.56796(7) 0.0490(3) Uani 0.863(2) 1 d . . P A
1
Cl2A_3 Cl 0.07878(6) 0.25152(3) 0.61026(3) 0.0333(2) Uani 0.863(2) 1 d . . P A
1
Cl3A_3 Cl -0.16809(9) 0.29485(5) 0.60955(5) 0.0382(2) Uani 0.863(2) 1 d . . P A
1
C1A_3 C -0.0455(3) 0.29628(18) 0.57413(12) 0.0292(6) Uani 0.863(2) 1 d . . P A
1
H1A_3 H -0.076180 0.279296 0.534926 0.035 Uiso 0.863(2) 1 calc R U P A 1
Cl1B_3 Cl 0.0353(10) 0.3873(6) 0.5835(5) 0.068(3) Uani 0.137(2) 1 d . . P A 2
Cl2B_3 Cl 0.0495(6) 0.2662(3) 0.5494(4) 0.076(3) Uani 0.137(2) 1 d . . P A 2
Cl3B_3 Cl -0.1236(12) 0.3009(6) 0.6254(5) 0.082(3) Uani 0.137(2) 1 d . . P A 2
C1B_3 C -0.0446(17) 0.3197(9) 0.5674(8) 0.021(5) Uiso 0.137(2) 1 d . . P A 2
H1B_3 H -0.111911 0.327447 0.532572 0.025 Uiso 0.137(2) 1 calc R U P A 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
Rh1 C47 1.794(2) . ?
Rh1 O3 2.0765(13) . ?
Rh1 O2 2.0911(13) . ?
Rh1 P1 2.2370(4) . ?
P1 C1 1.7919(19) . ?
P1 C21 1.8084(19) . ?
P1 C41 1.8622(18) . ?
P2 C1 1.7246(19) . ?
P2 C9 1.8126(19) . ?
P2 C15 1.8186(19) . ?
P2 C3 1.8193(19) . ?
P3 C21 1.7284(19) . ?
P3 C35 1.802(2) . ?
P3 C29 1.8079(19) . ?
P3 C23 1.8200(19) . ?
O1 C47 1.156(3) . ?
O2 C49 1.265(3) . ?
O3 C51 1.276(2) . ?
N1 C2 1.159(3) . ?
N2 C22 1.161(3) . ?
C1 C2 1.412(3) . ?
C3 C8 1.386(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.398(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.391(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.406(3) . ?
C23 C24 1.394(3) . ?
C23 C28 1.395(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.398(3) . ?
C29 C34 1.400(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.399(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.532(3) . ?
C41 C46 1.535(2) . ?
C41 H41 1.0000 . ?
C42 C43 1.532(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.532(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C49 1.514(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.397(3) . ?
C50 C51 1.396(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.505(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1_1 C1_1 1.764(2) . ?
Cl2_1 C1_1 1.754(2) . ?
Cl3_1 C1_1 1.759(2) . ?
C1_1 H1_1 1.0000 . ?
Cl1_2 C1_2 1.769(3) . ?
Cl2_2 C1_2 1.758(2) . ?
Cl3_2 C1_2 1.754(2) . ?
C1_2 H1_2 1.0000 . ?
Cl1A_3 C1A_3 1.771(4) . ?
Cl2A_3 C1A_3 1.750(3) . ?
Cl3A_3 C1A_3 1.751(3) . ?
C1A_3 H1A_3 1.0000 . ?
Cl1B_3 C1B_3 1.73(2) . ?
Cl2B_3 C1B_3 1.69(2) . ?
Cl3B_3 C1B_3 1.85(2) . ?
C1B_3 H1B_3 1.0000 . ?

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
C47 Rh1 O3 177.57(8) . . ?
C47 Rh1 O2 89.54(7) . . ?
O3 Rh1 O2 89.10(5) . . ?
C47 Rh1 P1 92.01(6) . . ?
O3 Rh1 P1 89.38(4) . . ?
O2 Rh1 P1 178.26(4) . . ?
C1 P1 C21 105.02(9) . . ?
C1 P1 C41 100.05(8) . . ?
C21 P1 C41 103.39(8) . . ?
C1 P1 Rh1 113.86(6) . . ?
C21 P1 Rh1 109.87(6) . . ?
C41 P1 Rh1 122.81(6) . . ?
C1 P2 C9 113.41(9) . . ?
C1 P2 C15 114.07(9) . . ?
C9 P2 C15 108.62(9) . . ?
C1 P2 C3 106.69(9) . . ?
C9 P2 C3 108.05(9) . . ?
C15 P2 C3 105.52(9) . . ?
C21 P3 C35 114.95(9) . . ?
C21 P3 C29 108.64(9) . . ?
C35 P3 C29 107.80(9) . . ?
C21 P3 C23 112.98(9) . . ?
C35 P3 C23 106.39(9) . . ?
C29 P3 C23 105.56(9) . . ?
C49 O2 Rh1 125.59(13) . . ?
C51 O3 Rh1 125.62(13) . . ?
C2 C1 P2 115.85(14) . . ?
C2 C1 P1 119.20(14) . . ?
P2 C1 P1 124.94(11) . . ?
N1 C2 C1 178.5(2) . . ?
C8 C3 C4 119.20(18) . . ?
C8 C3 P2 121.61(15) . . ?
C4 C3 P2 119.19(15) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.3(2) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.32(18) . . ?
C10 C9 P2 122.09(15) . . ?
C14 C9 P2 118.59(15) . . ?
C11 C10 C9 120.12(19) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.95(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.04(19) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 119.53(18) . . ?
C20 C15 P2 116.71(14) . . ?
C16 C15 P2 123.54(15) . . ?
C17 C16 C15 119.92(19) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.05(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.23(19) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P3 113.91(13) . . ?
C22 C21 P1 119.03(14) . . ?
P3 C21 P1 126.95(11) . . ?
N2 C22 C21 178.1(2) . . ?
C24 C23 C28 119.66(18) . . ?
C24 C23 P3 117.85(15) . . ?
C28 C23 P3 122.49(15) . . ?
C25 C24 C23 119.91(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.23(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.97(19) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C34 119.59(18) . . ?
C30 C29 P3 121.65(15) . . ?
C34 C29 P3 118.74(15) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.02(19) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 119.90(19) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C40 C35 C36 119.75(19) . . ?
C40 C35 P3 119.32(16) . . ?
C36 C35 P3 120.92(15) . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 119.5(2) . . ?
C39 C40 H40 120.3 . . ?
C35 C40 H40 120.3 . . ?
C42 C41 C46 110.61(15) . . ?
C42 C41 P1 112.78(12) . . ?
C46 C41 P1 114.92(13) . . ?
C42 C41 H41 105.9 . . ?
C46 C41 H41 105.9 . . ?
P1 C41 H41 105.9 . . ?
C43 C42 C41 111.30(15) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.02(16) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C44 C43 110.84(16) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 112.05(16) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C41 109.70(16) . . ?
C45 C46 H46A 109.7 . . ?
C41 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C41 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O1 C47 Rh1 176.04(18) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 C50 126.57(18) . . ?
O2 C49 C48 115.23(19) . . ?
C50 C49 C48 118.20(19) . . ?
C51 C50 C49 126.39(19) . . ?
C51 C50 H50 116.8 . . ?
C49 C50 H50 116.8 . . ?
O3 C51 C50 126.55(18) . . ?
O3 C51 C52 115.72(17) . . ?
C50 C51 C52 117.72(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl2_1 C1_1 Cl3_1 110.57(12) . . ?
Cl2_1 C1_1 Cl1_1 110.40(12) . . ?
Cl3_1 C1_1 Cl1_1 109.51(12) . . ?
Cl2_1 C1_1 H1_1 108.8 . . ?
Cl3_1 C1_1 H1_1 108.8 . . ?
Cl1_1 C1_1 H1_1 108.8 . . ?
Cl3_2 C1_2 Cl2_2 110.49(13) . . ?
Cl3_2 C1_2 Cl1_2 109.69(13) . . ?
Cl2_2 C1_2 Cl1_2 109.84(13) . . ?
Cl3_2 C1_2 H1_2 108.9 . . ?
Cl2_2 C1_2 H1_2 108.9 . . ?
Cl1_2 C1_2 H1_2 108.9 . . ?
Cl2A_3 C1A_3 Cl3A_3 110.51(19) . . ?
Cl2A_3 C1A_3 Cl1A_3 110.03(16) . . ?
Cl3A_3 C1A_3 Cl1A_3 110.58(19) . . ?
Cl2A_3 C1A_3 H1A_3 108.6 . . ?
Cl3A_3 C1A_3 H1A_3 108.6 . . ?
Cl1A_3 C1A_3 H1A_3 108.6 . . ?
Cl2B_3 C1B_3 Cl1B_3 110.3(11) . . ?
Cl2B_3 C1B_3 Cl3B_3 117.2(12) . . ?
Cl1B_3 C1B_3 Cl3B_3 109.0(11) . . ?
Cl2B_3 C1B_3 H1B_3 106.6 . . ?
Cl1B_3 C1B_3 H1B_3 106.6 . . ?
Cl3B_3 C1B_3 H1B_3 106.6 . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_CS038
_database_code_depnum_ccdc_archive 'CCDC 1943522'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 N2 P3, C H2 Cl2'
_chemical_formula_sum            'C45 H41 Cl2 N2 P3'
_chemical_formula_weight         773.61

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8538(3)
_cell_length_b                   22.9455(7)
_cell_length_c                   17.3019(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.031(3)
_cell_angle_gamma                90
_cell_volume                     3906.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4738
_cell_measurement_theta_min      3.8380
_cell_measurement_theta_max      76.0130

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    2.922
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            18240
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.853
_diffrn_reflns_theta_max         74.992
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7986
_reflns_number_gt                6081
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0459P)²+1.1658P] 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         7986
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_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
P1 P 0.29645(6) 0.40791(2) 0.26389(3) 0.01443(12) Uani 1 1 d . . . . .
P2 P 0.44063(6) 0.24677(2) 0.45869(3) 0.01388(11) Uani 1 1 d . . . . .
P3 P 0.26597(6) 0.34919(2) 0.42019(3) 0.01399(12) Uani 1 1 d . . . . .
N1 N -0.0155(2) 0.32533(10) 0.25301(12) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.1096(2) 0.19505(9) 0.37732(12) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.2046(2) 0.36318(9) 0.32161(12) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.0831(2) 0.34158(10) 0.28553(13) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.2059(2) 0.47502(10) 0.23742(13) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.0740(3) 0.48211(11) 0.26021(15) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.032670 0.452229 0.288842 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0017(3) 0.53281(12) 0.24133(17) 0.0323(6) Uani 1 1 d . . . . .
H5 H -0.087935 0.537628 0.257929 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0600(3) 0.57606(11) 0.19859(16) 0.0309(6) Uani 1 1 d . . . . .
H6 H 0.010001 0.610312 0.185169 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1917(3) 0.56944(12) 0.17525(17) 0.0335(6) Uani 1 1 d . . . . .
H7 H 0.231940 0.599172 0.145834 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2648(3) 0.51932(12) 0.19491(16) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.355311 0.515122 0.179385 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3391(2) 0.37315(10) 0.17361(13) 0.0180(4) Uani 1 1 d . . . . .
C10 C 0.4231(3) 0.40186(11) 0.12291(15) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.452052 0.440651 0.133621 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4638(3) 0.37374(12) 0.05725(15) 0.0272(5) Uani 1 1 d . . . . .
H11 H 0.521441 0.393153 0.023247 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4207(2) 0.31732(12) 0.04094(14) 0.0238(5) Uani 1 1 d . . . . .
H12 H 0.448257 0.298203 -0.004354 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3374(2) 0.28886(11) 0.09094(14) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.307698 0.250242 0.079662 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2968(2) 0.31657(10) 0.15764(13) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.240499 0.296783 0.191988 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4575(2) 0.42881(10) 0.31067(13) 0.0174(4) Uani 1 1 d . . . . .
C16 C 0.4629(2) 0.47534(10) 0.36316(13) 0.0193(4) Uani 1 1 d . . . . .
H16 H 0.382356 0.495854 0.374098 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5868(3) 0.49128(11) 0.39915(14) 0.0245(5) Uani 1 1 d . . . . .
H17 H 0.590971 0.522390 0.435430 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7049(3) 0.46162(12) 0.38198(15) 0.0263(5) Uani 1 1 d . . . . .
H18 H 0.789569 0.472983 0.406216 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7000(3) 0.41568(11) 0.32985(15) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.781013 0.395776 0.318252 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5760(2) 0.39885(10) 0.29460(14) 0.0203(4) Uani 1 1 d . . . . .
H20 H 0.571980 0.366939 0.259560 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2791(2) 0.27085(9) 0.43253(12) 0.0158(4) Uani 1 1 d . . . . .
C22 C 0.1860(2) 0.22973(9) 0.40195(13) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.4371(2) 0.17421(10) 0.49931(13) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.5463(2) 0.13610(10) 0.49221(14) 0.0200(4) Uani 1 1 d . . . . .
H24 H 0.620184 0.147119 0.462232 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5475(3) 0.08228(11) 0.52871(15) 0.0256(5) Uani 1 1 d . . . . .
H25 H 0.621905 0.056507 0.523590 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4402(3) 0.06607(11) 0.57259(15) 0.0269(5) Uani 1 1 d . . . . .
H26 H 0.440867 0.029070 0.597243 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3316(3) 0.10382(11) 0.58067(15) 0.0272(5) Uani 1 1 d . . . . .
H27 H 0.258744 0.092853 0.611477 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3294(3) 0.15763(10) 0.54366(14) 0.0221(5) Uani 1 1 d . . . . .
H28 H 0.254488 0.183154 0.548609 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5248(2) 0.29267(10) 0.53152(13) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.5917(2) 0.34353(10) 0.51025(13) 0.0189(4) Uani 1 1 d . . . . .
H30 H 0.593779 0.354075 0.457225 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6550(3) 0.37858(10) 0.56680(15) 0.0231(5) Uani 1 1 d . . . . .
H31 H 0.701088 0.412980 0.552442 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6510(3) 0.36330(11) 0.64457(15) 0.0262(5) Uani 1 1 d . . . . .
H32 H 0.694264 0.387352 0.683187 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5841(3) 0.31317(11) 0.66578(14) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.581043 0.303152 0.718932 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5214(2) 0.27741(10) 0.60969(13) 0.0196(4) Uani 1 1 d . . . . .
H34 H 0.476549 0.242806 0.624357 0.023 Uiso 1 1 calc R U . . .
C35 C 0.5509(2) 0.24371(9) 0.37819(13) 0.0155(4) Uani 1 1 d . . . . .
C36 C 0.4907(2) 0.23669(10) 0.30419(13) 0.0197(4) Uani 1 1 d . . . . .
H36 H 0.394522 0.235564 0.296834 0.024 Uiso 1 1 calc R U . . .
C37 C 0.5717(3) 0.23129(11) 0.24080(14) 0.0239(5) Uani 1 1 d . . . . .
H37 H 0.530551 0.225929 0.190401 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7119(3) 0.23373(11) 0.25121(14) 0.0236(5) Uani 1 1 d . . . . .
H38 H 0.766528 0.230274 0.207812 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7735(2) 0.24123(10) 0.32500(14) 0.0215(5) Uani 1 1 d . . . . .
H39 H 0.869653 0.242907 0.331960 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6930(2) 0.24624(10) 0.38835(13) 0.0189(4) Uani 1 1 d . . . . .
H40 H 0.734384 0.251398 0.438715 0.023 Uiso 1 1 calc R U . . .
C41 C 0.1231(2) 0.36964(10) 0.48301(13) 0.0177(4) Uani 1 1 d . . . . .
C42 C 0.1746(3) 0.35657(12) 0.56671(14) 0.0284(5) Uani 1 1 d . . . . .
H42A H 0.188875 0.314527 0.572912 0.043 Uiso 1 1 calc R U . . .
H42B H 0.107058 0.369752 0.602482 0.043 Uiso 1 1 calc R U . . .
H42C H 0.260515 0.377100 0.578062 0.043 Uiso 1 1 calc R U . . .
C43 C -0.0106(3) 0.33748(11) 0.46567(15) 0.0256(5) Uani 1 1 d . . . . .
H43A H -0.047337 0.348071 0.413830 0.038 Uiso 1 1 calc R U . . .
H43B H -0.075754 0.348362 0.504045 0.038 Uiso 1 1 calc R U . . .
H43C H 0.005437 0.295350 0.468012 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1002(3) 0.43525(11) 0.47497(15) 0.0268(5) Uani 1 1 d . . . . .
H44A H 0.060684 0.443928 0.423084 0.040 Uiso 1 1 calc R U . . .
H44B H 0.187275 0.455607 0.482860 0.040 Uiso 1 1 calc R U . . .
H44C H 0.038024 0.448300 0.513810 0.040 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.62610(8) 0.58075(4) 0.24619(4) 0.04465(19) Uani 1 1 d . . . . .
Cl2_1 Cl 0.64776(9) 0.53162(3) 0.09264(5) 0.04462(19) Uani 1 1 d . . . . .
C1_1 C 0.6421(3) 0.59630(12) 0.14783(17) 0.0333(6) Uani 1 1 d . . . . .
H1A_1 H 0.726249 0.619010 0.141554 0.040 Uiso 1 1 calc R U . . .
H1AB_1 H 0.564098 0.620363 0.128547 0.040 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
P1 C1 1.722(2) . ?
P1 C15 1.807(2) . ?
P1 C9 1.823(2) . ?
P1 C3 1.826(2) . ?
P2 C21 1.722(2) . ?
P2 C23 1.808(2) . ?
P2 C29 1.810(2) . ?
P2 C35 1.813(2) . ?
P3 C1 1.808(2) . ?
P3 C21 1.814(2) . ?
P3 C41 1.883(2) . ?
N1 C2 1.158(3) . ?
N2 C22 1.161(3) . ?
C1 C2 1.410(3) . ?
C3 C4 1.388(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.387(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.396(3) . ?
C15 C16 1.401(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.400(3) . ?
C23 C28 1.394(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 C34 1.399(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 C40 1.402(3) . ?
C36 C37 1.396(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.526(3) . ?
C41 C44 1.527(3) . ?
C41 C42 1.538(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Cl1_1 C1_1 1.754(3) . ?
Cl2_1 C1_1 1.767(3) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?

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
C1 P1 C15 111.98(10) . . ?
C1 P1 C9 112.85(11) . . ?
C15 P1 C9 105.25(11) . . ?
C1 P1 C3 112.54(11) . . ?
C15 P1 C3 107.12(11) . . ?
C9 P1 C3 106.61(10) . . ?
C21 P2 C23 111.15(11) . . ?
C21 P2 C29 112.31(10) . . ?
C23 P2 C29 106.43(11) . . ?
C21 P2 C35 113.19(10) . . ?
C23 P2 C35 106.72(10) . . ?
C29 P2 C35 106.62(10) . . ?
C1 P3 C21 107.77(10) . . ?
C1 P3 C41 106.09(10) . . ?
C21 P3 C41 103.28(10) . . ?
C2 C1 P1 114.37(16) . . ?
C2 C1 P3 126.08(16) . . ?
P1 C1 P3 119.53(13) . . ?
N1 C2 C1 176.9(2) . . ?
C4 C3 C8 119.0(2) . . ?
C4 C3 P1 118.70(18) . . ?
C8 C3 P1 122.29(19) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 119.8(2) . . ?
C14 C9 P1 119.99(17) . . ?
C10 C9 P1 120.08(18) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.7(2) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C20 C15 C16 120.1(2) . . ?
C20 C15 P1 120.27(18) . . ?
C16 C15 P1 119.66(18) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 P2 117.44(16) . . ?
C22 C21 P3 125.60(17) . . ?
P2 C21 P3 114.08(12) . . ?
N2 C22 C21 179.0(3) . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 P2 119.74(18) . . ?
C24 C23 P2 120.73(17) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 119.9(2) . . ?
C30 C29 P2 120.48(17) . . ?
C34 C29 P2 119.60(18) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 P2 117.87(17) . . ?
C40 C35 P2 122.49(17) . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.5(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C43 C41 C44 109.7(2) . . ?
C43 C41 C42 109.2(2) . . ?
C44 C41 C42 108.5(2) . . ?
C43 C41 P3 115.48(15) . . ?
C44 C41 P3 107.71(16) . . ?
C42 C41 P3 105.99(16) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl1_1 C1_1 Cl2_1 111.13(15) . . ?
Cl1_1 C1_1 H1A_1 109.4 . . ?
Cl2_1 C1_1 H1A_1 109.4 . . ?
Cl1_1 C1_1 H1AB_1 109.4 . . ?
Cl2_1 C1_1 H1AB_1 109.4 . . ?
H1A_1 C1_1 H1AB_1 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C21 C22 12.2(2) . . . . ?
C1 P3 C21 C22 -39.9(2) . . . . ?
C21 P3 C1 C2 56.7(2) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_CS013
_database_code_depnum_ccdc_archive 'CCDC 1943518'
loop_
_audit_author_name
_audit_author_address
'Christopher Schwarz'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H41 N2 P3), 5(C H2 Cl2)'
_chemical_formula_sum            'C97 H92 Cl10 N4 P6'
_chemical_formula_weight         1854.06

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   10.2673(11)
_cell_length_b                   12.110(2)
_cell_length_c                   19.820(2)
_cell_angle_alpha                103.947(12)
_cell_angle_beta                 99.881(9)
_cell_angle_gamma                100.687(11)
_cell_volume                     2289.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      3.9000
_cell_measurement_theta_max      73.9800

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    4.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            15578
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         69.976
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8610
_reflns_number_gt                7415
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_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)+(0.0462P)²+0.9863P] 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         8610
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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
P1 P 0.60355(4) 0.62924(4) 0.25189(2) 0.01348(10) Uani 1 1 d . . . . .
P2 P 0.69270(4) 0.78774(4) 0.40543(2) 0.01497(10) Uani 1 1 d . . . . .
P3 P 0.58009(4) 0.76083(4) 0.13925(2) 0.01304(10) Uani 1 1 d . . . . .
N1 N 0.33588(16) 0.61539(15) 0.36431(9) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.24708(18) 0.6641(2) 0.18188(12) 0.0371(5) Uani 1 1 d . . . . .
C1 C 0.56868(17) 0.68630(15) 0.33835(9) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.44113(18) 0.64944(15) 0.35291(9) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.71525(19) 0.74436(17) 0.48781(10) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.6603(3) 0.6296(2) 0.48506(12) 0.0429(6) Uani 1 1 d . . . . .
H4 H 0.610139 0.575728 0.440896 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6779(3) 0.5925(3) 0.54671(14) 0.0537(8) Uani 1 1 d . . . . .
H5 H 0.640139 0.513523 0.544374 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7501(3) 0.6705(2) 0.61106(12) 0.0419(6) Uani 1 1 d . . . . .
H6 H 0.760785 0.645678 0.653223 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8066(3) 0.7839(2) 0.61399(11) 0.0362(5) Uani 1 1 d . . . . .
H7 H 0.857490 0.837168 0.658215 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7900(2) 0.82182(19) 0.55289(11) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.829682 0.900550 0.555486 0.034 Uiso 1 1 calc R U . . .
C9 C 0.85323(17) 0.79916(16) 0.37933(9) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.9194(2) 0.70904(18) 0.38206(12) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.884425 0.648602 0.401637 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0366(2) 0.7080(2) 0.35602(13) 0.0345(5) Uani 1 1 d . . . . .
H11 H 1.082268 0.647094 0.358277 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0873(2) 0.7953(2) 0.32682(12) 0.0331(5) Uani 1 1 d . . . . .
H12 H 1.166548 0.793516 0.308302 0.040 Uiso 1 1 calc R U . . .
C13 C 1.0220(2) 0.8853(2) 0.32470(11) 0.0289(4) Uani 1 1 d . . . . .
H13 H 1.057210 0.945594 0.305055 0.035 Uiso 1 1 calc R U . . .
C14 C 0.90493(19) 0.88795(17) 0.35119(10) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.860839 0.950068 0.349997 0.027 Uiso 1 1 calc R U . . .
C15 C 0.65769(19) 0.93220(16) 0.42746(9) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.5255(2) 0.94029(17) 0.40133(10) 0.0218(4) Uani 1 1 d . . . . .
H16 H 0.459351 0.872053 0.372444 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4901(2) 1.0477(2) 0.41731(12) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.400185 1.052610 0.399173 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5862(3) 1.14746(19) 0.45971(11) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.562044 1.220672 0.470938 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7169(3) 1.14009(19) 0.48552(11) 0.0348(5) Uani 1 1 d . . . . .
H19 H 0.782522 1.208728 0.514385 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7542(2) 1.03358(18) 0.46992(10) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.844596 1.029662 0.487964 0.033 Uiso 1 1 calc R U . . .
C21 C 0.50055(17) 0.68153(15) 0.18789(9) 0.0156(3) Uani 1 1 d . . . . .
C22 C 0.36212(19) 0.67304(17) 0.18363(10) 0.0206(4) Uani 1 1 d . . . . .
C23 C 0.45227(17) 0.77869(16) 0.06982(9) 0.0155(3) Uani 1 1 d . . . . .
C24 C 0.44796(18) 0.88911(16) 0.06125(9) 0.0182(3) Uani 1 1 d . . . . .
H24 H 0.513228 0.956632 0.091742 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3478(2) 0.90008(18) 0.00790(10) 0.0234(4) Uani 1 1 d . . . . .
H25 H 0.344325 0.975284 0.002279 0.028 Uiso 1 1 calc R U . . .
C26 C 0.25299(19) 0.80159(19) -0.03704(10) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.185074 0.809314 -0.073556 0.029 Uiso 1 1 calc R U . . .
C27 C 0.25741(19) 0.69163(18) -0.02864(10) 0.0230(4) Uani 1 1 d . . . . .
H27 H 0.192405 0.624275 -0.059514 0.028 Uiso 1 1 calc R U . . .
C28 C 0.35650(18) 0.67962(16) 0.02472(10) 0.0198(4) Uani 1 1 d . . . . .
H28 H 0.358998 0.604324 0.030453 0.024 Uiso 1 1 calc R U . . .
C29 C 0.67717(17) 0.90730(15) 0.19058(9) 0.0158(3) Uani 1 1 d . . . . .
C30 C 0.63402(18) 0.96397(16) 0.24931(10) 0.0185(3) Uani 1 1 d . . . . .
H30 H 0.555701 0.926084 0.261701 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7056(2) 1.07651(16) 0.29014(10) 0.0225(4) Uani 1 1 d . . . . .
H31 H 0.676164 1.115324 0.330357 0.027 Uiso 1 1 calc R U . . .
C32 C 0.8196(2) 1.13156(17) 0.27198(11) 0.0256(4) Uani 1 1 d . . . . .
H32 H 0.868619 1.208042 0.299979 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8627(2) 1.07559(18) 0.21307(11) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.940887 1.113929 0.200786 0.032 Uiso 1 1 calc R U . . .
C34 C 0.79173(19) 0.96357(17) 0.17202(10) 0.0214(4) Uani 1 1 d . . . . .
H34 H 0.820895 0.925396 0.131527 0.026 Uiso 1 1 calc R U . . .
C35 C 0.70324(17) 0.69696(15) 0.09779(10) 0.0164(3) Uani 1 1 d . . . . .
C36 C 0.81935(19) 0.68245(17) 0.14006(11) 0.0232(4) Uani 1 1 d . . . . .
H36 H 0.829630 0.699121 0.190302 0.028 Uiso 1 1 calc R U . . .
C37 C 0.9193(2) 0.64369(18) 0.10848(12) 0.0279(4) Uani 1 1 d . . . . .
H37 H 0.998025 0.633597 0.137116 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9047(2) 0.61964(18) 0.03514(13) 0.0295(4) Uani 1 1 d . . . . .
H38 H 0.974330 0.594734 0.013840 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7891(2) 0.6318(2) -0.00712(12) 0.0328(5) Uani 1 1 d . . . . .
H39 H 0.778478 0.613750 -0.057422 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6886(2) 0.67049(18) 0.02434(11) 0.0245(4) Uani 1 1 d . . . . .
H40 H 0.609214 0.678887 -0.004653 0.029 Uiso 1 1 calc R U . . .
C41 C 0.51108(17) 0.47284(15) 0.22760(9) 0.0155(3) Uani 1 1 d . . . . .
H41 H 0.411676 0.468075 0.223713 0.019 Uiso 1 1 calc R U . . .
C42 C 0.53323(19) 0.41034(16) 0.15477(9) 0.0185(3) Uani 1 1 d . . . . .
H42A H 0.491846 0.444280 0.118111 0.022 Uiso 1 1 calc R U . . .
H42B H 0.632104 0.424192 0.156763 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4714(2) 0.27825(16) 0.13277(10) 0.0215(4) Uani 1 1 d . . . . .
H43A H 0.371125 0.263738 0.125260 0.026 Uiso 1 1 calc R U . . .
H43B H 0.493157 0.241265 0.087135 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5263(2) 0.22313(17) 0.18986(11) 0.0251(4) Uani 1 1 d . . . . .
H44A H 0.625486 0.231482 0.194478 0.030 Uiso 1 1 calc R U . . .
H44B H 0.482004 0.138518 0.175556 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4990(2) 0.28257(17) 0.26164(11) 0.0244(4) Uani 1 1 d . . . . .
H45A H 0.537602 0.247525 0.298399 0.029 Uiso 1 1 calc R U . . .
H45B H 0.399608 0.268886 0.257827 0.029 Uiso 1 1 calc R U . . .
C46 C 0.5622(2) 0.41460(16) 0.28454(10) 0.0204(4) Uani 1 1 d . . . . .
H46A H 0.662506 0.428217 0.293067 0.024 Uiso 1 1 calc R U . . .
H46B H 0.539132 0.451051 0.329907 0.024 Uiso 1 1 calc R U . . .
Cl1A_1 Cl 0.1219(5) 0.3125(4) 0.1837(2) 0.0340(6) Uani 0.81(3) 1 d . . P A 1
Cl2A_1 Cl -0.0898(3) 0.4255(3) 0.22851(12) 0.0350(6) Uani 0.81(3) 1 d . . P A 1
Cl1B_1 Cl 0.110(3) 0.322(2) 0.1739(19) 0.060(5) Uani 0.19(3) 1 d . . P A 2
Cl2B_1 Cl -0.076(3) 0.4178(15) 0.245(3) 0.065(5) Uani 0.19(3) 1 d . . P A 2
C1_1 C 0.0822(2) 0.44584(19) 0.22495(14) 0.0339(5) Uani 1 1 d . . . . .
H1AA_1 H 0.139459 0.478652 0.274011 0.041 Uiso 0.81(3) 1 calc R U P A 1
H1AB_1 H 0.103775 0.503096 0.197901 0.041 Uiso 0.81(3) 1 calc R U P A 1
H1BA_1 H 0.086956 0.506199 0.198913 0.041 Uiso 0.19(3) 1 calc R U P A 2
H1BB_1 H 0.153918 0.476518 0.269607 0.041 Uiso 0.19(3) 1 calc R U P A 2
Cl1_2 Cl 0.09141(9) 0.98927(8) 0.09145(5) 0.0634(2) Uani 1 1 d . . . . .
Cl2_2 Cl 0.26972(7) 0.99764(7) 0.22542(4) 0.0592(2) Uani 1 1 d . . . . .
C1_2 C 0.1540(3) 0.9074(2) 0.14663(15) 0.0428(6) Uani 1 1 d . . . . .
H1A_2 H 0.076705 0.860874 0.159304 0.051 Uiso 1 1 calc R U . . .
H1B_2 H 0.199712 0.852037 0.119954 0.051 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.1518(3) 0.59075(15) 0.57606(10) 0.0802(6) Uani 0.5 1 d . . P B -1
Cl2_3 Cl -0.0546(3) 0.42519(17) 0.45634(13) 0.0794(5) Uani 0.5 1 d . . P B -1
C1_3 C 0.0618(14) 0.5579(10) 0.4917(7) 0.132(6) Uani 0.5 1 d . . P B -1
H1A_3 H 0.127255 0.562091 0.460610 0.159 Uiso 0.5 1 calc R U P B -1
H1B_3 H 0.012453 0.620064 0.488683 0.159 Uiso 0.5 1 calc R U P B -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
P1 C1 1.8094(18) . ?
P1 C21 1.8176(17) . ?
P1 C41 1.8593(18) . ?
P2 C1 1.7174(18) . ?
P2 C9 1.8016(18) . ?
P2 C15 1.8163(19) . ?
P2 C3 1.8234(18) . ?
P3 C21 1.7158(17) . ?
P3 C35 1.8126(18) . ?
P3 C23 1.8143(17) . ?
P3 C29 1.8168(18) . ?
N1 C2 1.163(3) . ?
N2 C22 1.160(3) . ?
C1 C2 1.404(3) . ?
C3 C4 1.384(3) . ?
C3 C8 1.394(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.380(4) . ?
C6 C7 1.372(4) . ?
C7 C8 1.390(3) . ?
C9 C14 1.388(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.387(3) . ?
C13 C14 1.394(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.401(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.379(4) . ?
C19 C20 1.392(3) . ?
C21 C22 1.392(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.393(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.391(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.398(3) . ?
C30 C31 1.395(3) . ?
C31 C32 1.384(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.390(3) . ?
C35 C40 1.388(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.387(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.391(3) . ?
C41 C42 1.536(2) . ?
C41 C46 1.538(2) . ?
C42 C43 1.531(3) . ?
C43 C44 1.526(3) . ?
C44 C45 1.529(3) . ?
C45 C46 1.532(3) . ?
Cl1A_1 C1_1 1.778(5) . ?
Cl2A_1 C1_1 1.753(4) . ?
Cl1B_1 C1_1 1.70(3) . ?
Cl2B_1 C1_1 1.735(15) . ?
Cl1_2 C1_2 1.764(3) . ?
Cl2_2 C1_2 1.762(3) . ?
Cl1_3 C1_3 1.679(11) . ?
Cl2_3 C1_3 1.720(11) . ?

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
C1 P1 C21 107.66(8) . . ?
C1 P1 C41 101.76(8) . . ?
C21 P1 C41 100.99(8) . . ?
C1 P2 C9 109.23(8) . . ?
C1 P2 C15 113.37(9) . . ?
C9 P2 C15 108.79(9) . . ?
C1 P2 C3 111.88(9) . . ?
C9 P2 C3 106.67(8) . . ?
C15 P2 C3 106.65(8) . . ?
C21 P3 C35 114.89(8) . . ?
C21 P3 C23 108.89(8) . . ?
C35 P3 C23 108.35(8) . . ?
C21 P3 C29 114.43(8) . . ?
C35 P3 C29 103.34(8) . . ?
C23 P3 C29 106.45(8) . . ?
C2 C1 P2 118.08(13) . . ?
C2 C1 P1 121.62(13) . . ?
P2 C1 P1 120.30(10) . . ?
N1 C2 C1 177.9(2) . . ?
C4 C3 C8 118.98(18) . . ?
C4 C3 P2 118.80(15) . . ?
C8 C3 P2 122.18(16) . . ?
C3 C4 C5 120.5(2) . . ?
C6 C5 C4 120.0(2) . . ?
C7 C6 C5 119.8(2) . . ?
C6 C7 C8 120.7(2) . . ?
C7 C8 C3 120.0(2) . . ?
C14 C9 C10 120.10(18) . . ?
C14 C9 P2 122.05(14) . . ?
C10 C9 P2 117.59(15) . . ?
C11 C10 C9 119.8(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 C13 119.79(19) . . ?
C12 C13 C14 120.4(2) . . ?
C9 C14 C13 119.56(19) . . ?
C16 C15 C20 119.11(18) . . ?
C16 C15 P2 117.14(14) . . ?
C20 C15 P2 123.74(15) . . ?
C17 C16 C15 120.46(19) . . ?
C18 C17 C16 120.0(2) . . ?
C19 C18 C17 119.81(19) . . ?
C18 C19 C20 121.0(2) . . ?
C19 C20 C15 119.7(2) . . ?
C22 C21 P3 118.43(13) . . ?
C22 C21 P1 122.20(13) . . ?
P3 C21 P1 118.82(10) . . ?
N2 C22 C21 177.7(2) . . ?
C24 C23 C28 119.90(16) . . ?
C24 C23 P3 121.21(14) . . ?
C28 C23 P3 118.89(13) . . ?
C25 C24 C23 119.85(17) . . ?
C26 C25 C24 120.21(18) . . ?
C25 C26 C27 119.97(17) . . ?
C26 C27 C28 120.35(18) . . ?
C27 C28 C23 119.71(17) . . ?
C30 C29 C34 119.94(17) . . ?
C30 C29 P3 118.18(14) . . ?
C34 C29 P3 121.88(14) . . ?
C29 C30 C31 120.01(17) . . ?
C32 C31 C30 119.90(18) . . ?
C31 C32 C33 120.33(18) . . ?
C32 C33 C34 120.12(19) . . ?
C33 C34 C29 119.70(18) . . ?
C40 C35 C36 119.43(17) . . ?
C40 C35 P3 120.23(14) . . ?
C36 C35 P3 120.15(14) . . ?
C37 C36 C35 119.89(19) . . ?
C36 C37 C38 120.14(19) . . ?
C39 C38 C37 120.29(19) . . ?
C38 C39 C40 119.7(2) . . ?
C35 C40 C39 120.50(18) . . ?
C42 C41 C46 110.48(14) . . ?
C42 C41 P1 108.29(12) . . ?
C46 C41 P1 110.79(12) . . ?
C43 C42 C41 112.44(15) . . ?
C44 C43 C42 110.97(15) . . ?
C43 C44 C45 110.31(15) . . ?
C44 C45 C46 111.21(16) . . ?
C45 C46 C41 111.67(15) . . ?
Cl1B_1 C1_1 Cl2B_1 110.5(9) . . ?
Cl2A_1 C1_1 Cl1A_1 111.9(2) . . ?
Cl2_2 C1_2 Cl1_2 112.02(15) . . ?
Cl1_3 C1_3 Cl2_3 118.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C21 C22 14.29(16) . . . . ?
C1 P3 C21 C22 129.9(2) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.054

