# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 2121789'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

# was merschel21

_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, 2(C H Cl3), C46 H52 N2 P'
_chemical_formula_sum            'C48 H54 Cl6 I N2 P'
_chemical_formula_weight         1029.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H54Cl6IN2P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6946(3)
_cell_length_b                   23.0494(5)
_cell_length_c                   11.1709(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.423(3)
_cell_angle_gamma                90
_cell_volume                     2454.99(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19773
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.7930
_cell_measurement_theta_min      2.7510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.1055
1 -1 0 0.1135
1 0 1 0.0528
-1 0 -1 0.1004
0 0 -1 0.0893
0 0 1 0.0591
0 1 0 0.1276
-1 1 1 0.0701
-1 0 1 0.0770
-1 -1 1 0.0800
-1 0 0 0.0788
2 -22 10 0.0898
-12 -14 6 0.0832
7 24 -9 0.1005
-2 -23 -10 0.0903
0 31 -4 0.1129

_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 -1.0000 -0.0607 0.0350 -0.0633
1.0000 -1.0001 0.0000 -0.0689 0.0329 0.0255
1.0000 0.0000 1.0000 -0.0904 -0.0316 0.0476
-1.0000 -0.0000 -1.0000 0.0904 0.0316 -0.0476
0.0000 -0.0001 -1.0000 0.0171 0.0437 -0.0443
-0.0000 0.0001 1.0000 -0.0171 -0.0437 0.0443
-0.0000 1.0001 0.0000 -0.0044 -0.0208 -0.0222
-1.0000 1.0002 1.0000 0.0518 -0.0766 0.0188
-1.0000 0.0001 1.0000 0.0562 -0.0558 0.0410
-1.0000 -1.0000 1.0000 0.0607 -0.0350 0.0633
-1.0000 0.0000 -0.0000 0.0733 -0.0121 -0.0033
2.4738 -22.1399 10.4696 -0.2620 0.0334 0.9645
-11.9198 -14.1503 5.9601 0.8348 -0.1100 0.5394
6.8893 23.7337 -8.5812 -0.4637 -0.0359 -0.8853
-2.0945 -23.3019 -10.0900 0.4292 0.9010 0.0635
-0.0179 31.1070 -4.4724 -0.0602 -0.4525 -0.8897

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  70.00   1.00    5.00    --   16.92-123.00 -32.98   66
  2  ω      7.00  82.00   1.00    5.00    --   16.92  38.00   0.00   75
  3  ω     -2.00  83.00   1.00    5.00    --   16.92  38.00-120.00   85
  4  ω      0.00  88.00   1.00    5.00    --   16.92  38.00 150.00   88
  5  ω      0.00  67.00   1.00    5.00    --   16.92-118.00  21.06   67
  6  ω    -53.00  31.00   1.00    5.00    --   16.92 -38.00  60.00   84
  7  ω    -44.00  42.00   1.00    5.00    --   16.92 -57.00-180.00   86
  8  ω    -38.00  13.00   1.00    5.00    --  -17.08 -77.00-150.00   51
  9  ω    -75.00 -41.00   1.00    5.00    --  -17.08 131.00  37.89   34
 10  ω    -63.00   7.00   1.00    5.00    --  -17.08 -57.00   0.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0733137000
_diffrn_orient_matrix_UB_12      -0.0044334000
_diffrn_orient_matrix_UB_13      -0.0170810000
_diffrn_orient_matrix_UB_21      0.0120944000
_diffrn_orient_matrix_UB_22      -0.0208252000
_diffrn_orient_matrix_UB_23      -0.0437105000
_diffrn_orient_matrix_UB_31      0.0033009000
_diffrn_orient_matrix_UB_32      -0.0222240000
_diffrn_orient_matrix_UB_33      0.0443453000
_diffrn_oxdiff_digest_frames     
;
01396a4b458bb8663f697c4625692d0e6f00706ed41
;
_diffrn_oxdiff_digest_hkl        
;
013f7d9f69303ea4d73c96f77f9bcbc3b81891
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13037
_reflns_number_total             14359
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 5655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.063(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         14359
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.7938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          
'One chloroform solvent molecule is disordered over two sites (65:35)'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl6A) = Uanis(Cl6B) = Uanis(Cl5B) = Uanis(Cl5A)
3. Others
 Sof(Cl5B)=Sof(Cl6B)=Sof(H48A)=1-FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=Sof(H48)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C47(H47), C48(H48), C48(H48A), C17(H17), C20(H20), C41(H41), C44(H44)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.69603(3) 0.38490(2) 0.83283(2) 0.02929(7) Uani 1 1 d . . . . .
Cl1 Cl 0.07894(13) 0.29932(5) 1.04348(10) 0.0372(3) Uani 1 1 d . . . . .
Cl2 Cl 0.00895(14) 0.23138(5) 0.82518(10) 0.0381(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15237(18) 0.34044(8) 0.81959(15) 0.0759(6) Uani 1 1 d . . . . .
C47 C 0.0292(5) 0.30190(18) 0.8836(4) 0.0300(9) Uani 1 1 d . . . . .
H47 H -0.062999 0.322339 0.863087 0.036 Uiso 1 1 calc R . . . .
Cl4 Cl 0.48135(12) 0.32317(5) 0.10683(10) 0.0342(2) Uani 1 1 d . . . . .
Cl5A Cl 0.7221(3) 0.24809(10) 0.0861(2) 0.0444(3) Uani 0.652(4) 1 d . . P A 1
Cl5B Cl 0.6786(5) 0.23506(19) 0.1195(4) 0.0444(3) Uani 0.348(4) 1 d . . P A 2
Cl6A Cl 0.4432(3) 0.21297(11) -0.0277(3) 0.0444(3) Uani 0.652(4) 1 d . . P A 1
Cl6B Cl 0.4098(6) 0.2281(2) -0.0463(5) 0.0444(3) Uani 0.348(4) 1 d . . P A 2
C48 C 0.5526(5) 0.27346(18) 0.0171(4) 0.0303(9) Uani 1 1 d . . . . .
H48 H 0.564052 0.294259 -0.059053 0.036 Uiso 0.652(4) 1 calc R . P A 1
H48A H 0.594874 0.293186 -0.047374 0.036 Uiso 0.348(4) 1 calc R . P A 2
P1 P 0.71736(9) 0.61356(4) 0.74089(7) 0.01288(16) Uani 1 1 d . . . . .
N1 N 0.5619(3) 0.54701(11) 0.5565(2) 0.0110(5) Uani 1 1 d . . . . .
N2 N 0.7048(3) 0.49552(11) 0.4729(2) 0.0109(5) Uani 1 1 d . . . . .
C1 C 0.5684(3) 0.50887(13) 0.4669(3) 0.0113(6) Uani 1 1 d . . . . .
C2 C 0.6976(3) 0.55868(14) 0.6204(3) 0.0116(6) Uani 1 1 d . . . . .
C3 C 0.7866(3) 0.52525(14) 0.5683(3) 0.0129(6) Uani 1 1 d . . . . .
C4 C 0.9403(3) 0.51477(15) 0.5991(3) 0.0156(6) Uani 1 1 d . . . . .
H4A H 0.958034 0.478330 0.644489 0.023 Uiso 1 1 calc GR . . . .
H4B H 0.985296 0.546839 0.649143 0.023 Uiso 1 1 calc GR . . . .
H4C H 0.978956 0.512247 0.524052 0.023 Uiso 1 1 calc GR . . . .
C5 C 0.4484(3) 0.48466(13) 0.3818(3) 0.0137(6) Uani 1 1 d . . . . .
C6 C 0.3257(4) 0.47054(15) 0.4253(3) 0.0167(6) Uani 1 1 d . . . . .
H6 H 0.320298 0.477416 0.508200 0.020 Uiso 1 1 calc R . . . .
C7 C 0.2128(4) 0.44665(15) 0.3479(3) 0.0188(7) Uani 1 1 d . . . . .
H7 H 0.129859 0.437414 0.377931 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2190(4) 0.43602(15) 0.2272(3) 0.0196(7) Uani 1 1 d . . . . .
H8 H 0.140929 0.419487 0.174584 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3401(4) 0.44967(15) 0.1834(3) 0.0188(7) Uani 1 1 d . . . . .
H9 H 0.344953 0.442112 0.100696 0.023 Uiso 1 1 calc R . . . .
C10 C 0.4539(4) 0.47423(14) 0.2593(3) 0.0154(6) Uani 1 1 d . . . . .
H10 H 0.535861 0.484011 0.228128 0.018 Uiso 1 1 calc R . . . .
C11 C 0.4374(3) 0.57831(14) 0.5783(3) 0.0135(6) Uani 1 1 d . . . . .
C12 C 0.3814(4) 0.56351(15) 0.6813(3) 0.0169(6) Uani 1 1 d . . . . .
C13 C 0.2690(4) 0.59738(17) 0.7044(3) 0.0228(8) Uani 1 1 d . . . . .
H13 H 0.227860 0.589179 0.773480 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2172(4) 0.64253(18) 0.6279(4) 0.0247(8) Uani 1 1 d . . . . .
H14 H 0.141285 0.665088 0.645433 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2742(4) 0.65526(17) 0.5266(3) 0.0230(8) Uani 1 1 d . . . . .
H15 H 0.236284 0.686249 0.474911 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3866(4) 0.62353(15) 0.4986(3) 0.0167(7) Uani 1 1 d . . . . .
C17 C 0.4345(4) 0.51377(16) 0.7667(3) 0.0208(7) Uani 1 1 d . . . . .
H17 H 0.516091 0.495562 0.737604 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3217(5) 0.4669(2) 0.7670(4) 0.0300(9) Uani 1 1 d . . . . .
H18A H 0.361452 0.434454 0.818724 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.289416 0.452954 0.683778 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.242365 0.483377 0.798742 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.4840(4) 0.53399(19) 0.8982(3) 0.0269(8) Uani 1 1 d . . . . .
H19A H 0.547592 0.567099 0.899022 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.533318 0.502185 0.946124 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.402704 0.545624 0.933430 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.4458(4) 0.63859(15) 0.3853(3) 0.0163(6) Uani 1 1 d . . . . .
H20 H 0.531227 0.614290 0.385255 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4891(4) 0.70262(16) 0.3837(4) 0.0250(8) Uani 1 1 d . . . . .
H21A H 0.405308 0.727174 0.374592 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.537691 0.709386 0.315321 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.551860 0.712155 0.460180 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.3398(4) 0.62458(17) 0.2697(3) 0.0237(8) Uani 1 1 d . . . . .
H22A H 0.307653 0.584428 0.273399 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.384602 0.629434 0.198383 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.259498 0.650928 0.263325 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.8811(3) 0.59077(14) 0.8369(3) 0.0130(6) Uani 1 1 d . . . . .
C24 C 0.9811(4) 0.63182(14) 0.8877(3) 0.0154(6) Uani 1 1 d . . . . .
H24 H 0.969096 0.671456 0.864828 0.019 Uiso 1 1 calc R . . . .
C25 C 1.0983(4) 0.61462(17) 0.9718(3) 0.0190(7) Uani 1 1 d . . . . .
H25 H 1.164863 0.642754 1.007409 0.023 Uiso 1 1 calc R . . . .
C26 C 1.1181(4) 0.55692(17) 1.0035(3) 0.0193(7) Uani 1 1 d . . . . .
H26 H 1.199468 0.545307 1.059119 0.023 Uiso 1 1 calc R . . . .
C27 C 1.0186(4) 0.51566(15) 0.9539(3) 0.0184(7) Uani 1 1 d . . . . .
H27 H 1.032300 0.475937 0.975564 0.022 Uiso 1 1 calc R . . . .
C28 C 0.8997(4) 0.53282(15) 0.8729(3) 0.0162(6) Uani 1 1 d . . . . .
H28 H 0.830348 0.504911 0.841660 0.019 Uiso 1 1 calc R . . . .
C29 C 0.7678(4) 0.67727(14) 0.6615(3) 0.0150(6) Uani 1 1 d . . . . .
C30 C 0.7271(4) 0.73066(16) 0.7025(3) 0.0201(7) Uani 1 1 d . . . . .
H30 H 0.676190 0.731969 0.767499 0.024 Uiso 1 1 calc R . . . .
C31 C 0.7605(4) 0.78194(16) 0.6489(4) 0.0241(8) Uani 1 1 d . . . . .
H31 H 0.733388 0.818124 0.678111 0.029 Uiso 1 1 calc R . . . .
C32 C 0.8327(4) 0.78047(17) 0.5538(4) 0.0270(8) Uani 1 1 d . . . . .
H32 H 0.855654 0.815625 0.517570 0.032 Uiso 1 1 calc R . . . .
C33 C 0.8720(4) 0.72769(17) 0.5106(4) 0.0255(8) Uani 1 1 d . . . . .
H33 H 0.920080 0.726753 0.443687 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8415(4) 0.67632(16) 0.5648(3) 0.0191(7) Uani 1 1 d . . . . .
H34 H 0.870734 0.640353 0.536210 0.023 Uiso 1 1 calc R . . . .
C35 C 0.7610(3) 0.46290(14) 0.3812(3) 0.0113(6) Uani 1 1 d . . . . .
C36 C 0.8047(3) 0.49464(14) 0.2876(3) 0.0135(6) Uani 1 1 d . . . . .
C37 C 0.8422(4) 0.46292(17) 0.1929(3) 0.0200(7) Uani 1 1 d . . . . .
H37 H 0.869277 0.482717 0.126230 0.024 Uiso 1 1 calc R . . . .
C38 C 0.8408(4) 0.40282(16) 0.1940(3) 0.0201(7) Uani 1 1 d . . . . .
H38 H 0.864110 0.381950 0.127109 0.024 Uiso 1 1 calc R . . . .
C39 C 0.8058(4) 0.37300(14) 0.2913(3) 0.0179(7) Uani 1 1 d . . . . .
H39 H 0.810315 0.331826 0.292595 0.022 Uiso 1 1 calc R . . . .
C40 C 0.7638(4) 0.40248(14) 0.3880(3) 0.0146(6) Uani 1 1 d . . . . .
C41 C 0.8107(4) 0.56085(15) 0.2855(3) 0.0176(7) Uani 1 1 d . . . . .
H41 H 0.772750 0.575595 0.357312 0.021 Uiso 1 1 calc R . . . .
C42 C 0.7224(5) 0.58690(18) 0.1708(4) 0.0298(9) Uani 1 1 d . . . . .
H42A H 0.757477 0.573027 0.098983 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.728746 0.629315 0.174680 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.624330 0.575059 0.165202 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.9629(4) 0.58171(17) 0.2981(4) 0.0247(8) Uani 1 1 d . . . . .
H43A H 0.965420 0.624193 0.301543 0.037 Uiso 1 1 calc GR . . . .
H43B H 1.001966 0.568421 0.227859 0.037 Uiso 1 1 calc GR . . . .
H43C H 1.018599 0.565854 0.372927 0.037 Uiso 1 1 calc GR . . . .
C44 C 0.7194(4) 0.36962(13) 0.4925(3) 0.0170(7) Uani 1 1 d . . . . .
H44 H 0.706827 0.398412 0.556583 0.020 Uiso 1 1 calc R . . . .
C45 C 0.5787(4) 0.33850(17) 0.4512(4) 0.0262(8) Uani 1 1 d . . . . .
H45A H 0.508852 0.366370 0.411336 0.039 Uiso 1 1 calc GR . . . .
H45B H 0.546911 0.321751 0.522155 0.039 Uiso 1 1 calc GR . . . .
H45C H 0.590556 0.307531 0.393823 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.8318(4) 0.32614(17) 0.5492(4) 0.0249(8) Uani 1 1 d . . . . .
H46A H 0.844831 0.296988 0.488398 0.037 Uiso 1 1 calc GR . . . .
H46B H 0.801996 0.306994 0.618642 0.037 Uiso 1 1 calc GR . . . .
H46C H 0.920388 0.346605 0.576964 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C47 1.765(4) . ?
Cl2 C47 1.749(4) . ?
Cl3 C47 1.742(5) . ?
C47 H47 1.0000 . ?
Cl4 C48 1.745(4) . ?
Cl5A C48 1.783(5) . ?
Cl5B C48 1.754(7) . ?
Cl6A C48 1.768(5) . ?
Cl6B C48 1.776(7) . ?
C48 H48 1.0000 . ?
C48 H48A 1.0000 . ?
P1 C2 1.832(3) . ?
P1 C23 1.824(3) . ?
P1 C29 1.827(3) . ?
N1 C1 1.342(4) . ?
N1 C2 1.405(4) . ?
N1 C11 1.464(4) . ?
N2 C1 1.347(4) . ?
N2 C3 1.389(4) . ?
N2 C35 1.454(4) . ?
C1 C5 1.473(5) . ?
C2 C3 1.364(4) . ?
C3 C4 1.487(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.402(5) . ?
C5 C10 1.400(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 C16 1.401(5) . ?
C12 C13 1.402(5) . ?
C12 C17 1.521(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C20 1.522(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.538(5) . ?
C17 C19 1.533(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.535(5) . ?
C20 C22 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.399(5) . ?
C23 C28 1.397(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 C34 1.399(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.388(5) . ?
C36 C41 1.527(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(4) . ?
C40 C44 1.517(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.530(5) . ?
C41 C43 1.534(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 H44 1.0000 . ?
C44 C45 1.536(5) . ?
C44 C46 1.530(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
Cl1 C47 H47 108.5 . . ?
Cl2 C47 Cl1 109.7(2) . . ?
Cl2 C47 H47 108.5 . . ?
Cl3 C47 Cl1 110.5(2) . . ?
Cl3 C47 Cl2 111.1(3) . . ?
Cl3 C47 H47 108.5 . . ?
Cl4 C48 Cl5A 113.4(2) . . ?
Cl4 C48 Cl5B 105.0(3) . . ?
Cl4 C48 Cl6A 113.6(3) . . ?
Cl4 C48 Cl6B 104.7(3) . . ?
Cl4 C48 H48 106.9 . . ?
Cl4 C48 H48A 111.8 . . ?
Cl5A C48 H48 106.9 . . ?
Cl5B C48 Cl6B 111.3(3) . . ?
Cl5B C48 H48A 111.8 . . ?
Cl6A C48 Cl5A 108.8(2) . . ?
Cl6A C48 H48 106.9 . . ?
Cl6B C48 H48A 111.8 . . ?
C23 P1 C2 101.36(15) . . ?
C23 P1 C29 103.66(15) . . ?
C29 P1 C2 101.52(15) . . ?
C1 N1 C2 109.8(3) . . ?
C1 N1 C11 126.7(3) . . ?
C2 N1 C11 123.1(3) . . ?
C1 N2 C3 110.2(3) . . ?
C1 N2 C35 124.9(3) . . ?
C3 N2 C35 124.1(3) . . ?
N1 C1 N2 106.9(3) . . ?
N1 C1 C5 126.3(3) . . ?
N2 C1 C5 126.8(3) . . ?
N1 C2 P1 118.0(2) . . ?
C3 C2 P1 135.6(3) . . ?
C3 C2 N1 106.3(3) . . ?
N2 C3 C4 120.5(3) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 C4 132.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 119.0(3) . . ?
C10 C5 C1 122.0(3) . . ?
C10 C5 C6 119.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 N1 118.1(3) . . ?
C12 C11 C16 124.0(3) . . ?
C16 C11 N1 117.8(3) . . ?
C11 C12 C13 116.4(3) . . ?
C11 C12 C17 124.2(3) . . ?
C13 C12 C17 119.4(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C20 123.8(3) . . ?
C15 C16 C11 116.6(3) . . ?
C15 C16 C20 119.6(3) . . ?
C12 C17 H17 108.1 . . ?
C12 C17 C18 111.8(3) . . ?
C12 C17 C19 112.6(3) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C19 C17 C18 108.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.1 . . ?
C16 C20 C21 112.0(3) . . ?
C16 C20 C22 110.9(3) . . ?
C21 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C22 C20 C21 109.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 120.6(3) . . ?
C28 C23 P1 119.9(3) . . ?
C28 C23 C24 119.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P1 115.7(3) . . ?
C30 C29 C34 118.8(3) . . ?
C34 C29 P1 125.5(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 N2 117.2(3) . . ?
C40 C35 N2 118.9(3) . . ?
C40 C35 C36 123.8(3) . . ?
C35 C36 C41 123.3(3) . . ?
C37 C36 C35 116.7(3) . . ?
C37 C36 C41 119.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 116.6(3) . . ?
C35 C40 C44 122.4(3) . . ?
C39 C40 C44 121.0(3) . . ?
C36 C41 H41 107.9 . . ?
C36 C41 C42 112.8(3) . . ?
C36 C41 C43 110.5(3) . . ?
C42 C41 H41 107.9 . . ?
C42 C41 C43 109.7(3) . . ?
C43 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 107.9 . . ?
C40 C44 C45 111.2(3) . . ?
C40 C44 C46 111.5(3) . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C46 C44 C45 110.2(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 N2 -174.9(3) . . . . ?
P1 C2 C3 C4 8.5(6) . . . . ?
P1 C23 C24 C25 172.7(3) . . . . ?
P1 C23 C28 C27 -174.7(2) . . . . ?
P1 C29 C30 C31 179.7(3) . . . . ?
P1 C29 C34 C33 179.1(3) . . . . ?
N1 C1 C5 C6 -38.7(5) . . . . ?
N1 C1 C5 C10 142.6(3) . . . . ?
N1 C2 C3 N2 1.6(3) . . . . ?
N1 C2 C3 C4 -175.0(3) . . . . ?
N1 C11 C12 C13 175.2(3) . . . . ?
N1 C11 C12 C17 -5.0(5) . . . . ?
N1 C11 C16 C15 -175.5(3) . . . . ?
N1 C11 C16 C20 5.2(5) . . . . ?
N2 C1 C5 C6 138.6(3) . . . . ?
N2 C1 C5 C10 -40.1(5) . . . . ?
N2 C35 C36 C37 -172.5(3) . . . . ?
N2 C35 C36 C41 6.9(5) . . . . ?
N2 C35 C40 C39 173.9(3) . . . . ?
N2 C35 C40 C44 -4.3(5) . . . . ?
C1 N1 C2 P1 175.8(2) . . . . ?
C1 N1 C2 C3 -1.4(4) . . . . ?
C1 N1 C11 C12 110.6(4) . . . . ?
C1 N1 C11 C16 -73.0(4) . . . . ?
C1 N2 C3 C2 -1.3(4) . . . . ?
C1 N2 C3 C4 175.8(3) . . . . ?
C1 N2 C35 C36 90.6(4) . . . . ?
C1 N2 C35 C40 -87.0(4) . . . . ?
C1 C5 C6 C7 -178.7(3) . . . . ?
C1 C5 C10 C9 177.9(3) . . . . ?
C2 P1 C23 C24 139.0(3) . . . . ?
C2 P1 C23 C28 -49.2(3) . . . . ?
C2 P1 C29 C30 150.2(3) . . . . ?
C2 P1 C29 C34 -29.5(3) . . . . ?
C2 N1 C1 N2 0.6(3) . . . . ?
C2 N1 C1 C5 178.4(3) . . . . ?
C2 N1 C11 C12 -77.4(4) . . . . ?
C2 N1 C11 C16 98.9(4) . . . . ?
C3 N2 C1 N1 0.4(3) . . . . ?
C3 N2 C1 C5 -177.3(3) . . . . ?
C3 N2 C35 C36 -78.3(4) . . . . ?
C3 N2 C35 C40 104.1(4) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C5 1.0(5) . . . . ?
C10 C5 C6 C7 0.1(5) . . . . ?
C11 N1 C1 N2 173.4(3) . . . . ?
C11 N1 C1 C5 -8.8(5) . . . . ?
C11 N1 C2 P1 2.7(4) . . . . ?
C11 N1 C2 C3 -174.5(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C11 C12 C17 C18 -116.8(4) . . . . ?
C11 C12 C17 C19 121.3(4) . . . . ?
C11 C16 C20 C21 -125.6(4) . . . . ?
C11 C16 C20 C22 111.6(4) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
C12 C11 C16 C20 -178.6(3) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C12 C17 C18 62.9(4) . . . . ?
C13 C12 C17 C19 -59.0(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C14 C15 C16 C20 179.5(3) . . . . ?
C15 C16 C20 C21 55.1(4) . . . . ?
C15 C16 C20 C22 -67.7(4) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C16 C11 C12 C17 178.8(3) . . . . ?
C17 C12 C13 C14 -179.3(3) . . . . ?
C23 P1 C2 N1 155.3(2) . . . . ?
C23 P1 C2 C3 -28.6(4) . . . . ?
C23 P1 C29 C30 -105.0(3) . . . . ?
C23 P1 C29 C34 75.4(3) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C23 C28 C27 -2.7(5) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 C23 2.4(5) . . . . ?
C28 C23 C24 C25 0.8(5) . . . . ?
C29 P1 C2 N1 -98.1(3) . . . . ?
C29 P1 C2 C3 78.1(4) . . . . ?
C29 P1 C23 C24 34.0(3) . . . . ?
C29 P1 C23 C28 -154.1(3) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
C30 C31 C32 C33 0.2(6) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C32 C33 C34 C29 1.6(6) . . . . ?
C34 C29 C30 C31 -0.6(5) . . . . ?
C35 N2 C1 N1 -169.8(3) . . . . ?
C35 N2 C1 C5 12.5(5) . . . . ?
C35 N2 C3 C2 169.0(3) . . . . ?
C35 N2 C3 C4 -13.9(5) . . . . ?
C35 C36 C37 C38 -2.2(5) . . . . ?
C35 C36 C41 C42 -122.9(4) . . . . ?
C35 C36 C41 C43 114.0(4) . . . . ?
C35 C40 C44 C45 108.4(4) . . . . ?
C35 C40 C44 C46 -128.1(3) . . . . ?
C36 C35 C40 C39 -3.5(5) . . . . ?
C36 C35 C40 C44 178.3(3) . . . . ?
C36 C37 C38 C39 -1.9(6) . . . . ?
C37 C36 C41 C42 56.4(4) . . . . ?
C37 C36 C41 C43 -66.7(4) . . . . ?
C37 C38 C39 C40 3.4(6) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C38 C39 C40 C44 177.4(3) . . . . ?
C39 C40 C44 C45 -69.7(4) . . . . ?
C39 C40 C44 C46 53.8(4) . . . . ?
C40 C35 C36 C37 5.0(5) . . . . ?
C40 C35 C36 C41 -175.7(3) . . . . ?
C41 C36 C37 C38 178.5(3) . . . . ?

_olex2_date_sample_data_collection 2020-07-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_compound_4b
_database_code_depnum_ccdc_archive 'CCDC 2121791'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

# was merschel22

_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H55 N2 P'
_chemical_formula_sum            'C52 H55 N2 P'
_chemical_formula_weight         738.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H55N2P
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'

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

_cell_length_a                   10.5080(7)
_cell_length_b                   10.6031(6)
_cell_length_c                   20.8200(14)
_cell_angle_alpha                75.720(6)
_cell_angle_beta                 87.335(5)
_cell_angle_gamma                70.184(6)
_cell_volume                     2113.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6220
_cell_measurement_theta_min      4.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0046
1 0 1 0.0070
-4 -1 10 0.0295
4 1 -10 0.0295
-3 5 -2 0.0409
3 -5 2 0.0309

_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.012
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 -1.0000 -0.0281 -0.1160 -0.1300
1.0000 0.0000 1.0000 0.0281 0.1160 0.1300
-4.0423 -0.7039 10.4268 -0.9996 0.0257 -0.0091
4.0423 0.7039 -10.4268 0.9996 -0.0257 0.0091
-2.6035 4.6462 -1.9970 -0.0263 0.0044 -0.9996
2.6035 -4.6462 1.9970 0.0263 -0.0044 0.9996

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_min         4.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -29.00   1.00   17.50    --  -38.50 -38.00  30.00   76
  2  ω   -110.00 -18.00   1.00   17.50    --  -38.50 -38.00 -60.00   92
  3  ω    -72.00  -6.00   1.00   17.50    --  -38.50 125.00  90.00   66
  4  ω     34.00  61.00   1.00   17.50    --   43.07 -99.00  90.00   27
  5  ω     20.00 110.00   1.00   17.50    --   43.07  57.00-120.00   90
  6  ω     59.00  96.00   1.00   17.50    --   43.07-125.00 -90.00   37
  7  ω     45.00 103.00   1.00   40.00    --  106.24 -94.00  90.00   58
  8  ω     27.00 107.00   1.00   40.00    --  106.24 -94.00 -30.00   80
  9  ω     34.00 107.00   1.00   40.00    --  106.24 -30.00   0.00   73
 10  ω     26.00 104.00   1.00   40.00    --  106.24 -94.00 150.00   78
 11  ω     49.00 125.00   1.00   40.00    --  106.24 -30.00 -90.00   76
 12  ω     43.00 130.00   1.00   40.00    --  106.24 -61.00-180.00   87
 13  ω    103.00 130.00   1.00   40.00    --  106.24 125.00 150.00   27
 14  ω    138.00 175.00   1.00   40.00    --  106.24 125.00 150.00   37
 15  ω     48.00 127.00   1.00   40.00    --  106.24 -30.00  90.00   79
 16  ω     99.00 125.00   1.00   40.00    --  106.24 125.00 120.00   26
 17  ω     66.00 178.00   1.00   40.00    --  106.24  15.00 -60.00  112
 18  ω     78.00 107.00   1.00   40.00    --  106.24-100.00-109.38   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0884797000
_diffrn_orient_matrix_UB_12      0.0179865000
_diffrn_orient_matrix_UB_13      -0.0603549000
_diffrn_orient_matrix_UB_21      0.0788143000
_diffrn_orient_matrix_UB_22      0.0610659000
_diffrn_orient_matrix_UB_23      0.0371404000
_diffrn_orient_matrix_UB_31      0.1013999000
_diffrn_orient_matrix_UB_32      -0.1460498000
_diffrn_orient_matrix_UB_33      0.0285801000
_diffrn_oxdiff_digest_frames     
;
0119e3adcf5eff393f1d88b78aa3cd8cba01150628f
;
_diffrn_oxdiff_digest_hkl        
;
01a811c5c0d722b2d98e0aecf434070dd98bfb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6141
_reflns_number_total             8322
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32),
  C33(H33), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.91930(5) 0.63042(5) 0.38314(2) 0.01962(11) Uani 1 1 d . . . . .
N1 N 0.71329(15) 0.77249(15) 0.28931(8) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.79058(15) 0.74436(15) 0.19329(7) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.67483(18) 0.79079(18) 0.22672(9) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.85418(18) 0.71132(18) 0.29964(9) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.90842(18) 0.69971(18) 0.23598(9) 0.0180(4) Uani 1 1 d . . . . .
C4 C 1.04387(19) 0.65179(19) 0.22362(10) 0.0211(4) Uani 1 1 d . . . . .
H4 H 1.097332 0.639066 0.260619 0.025 Uiso 1 1 calc R . . . .
C5 C 1.12674(19) 0.61541(19) 0.16833(10) 0.0212(4) Uani 1 1 d . . . . .
C6 C 1.10130(19) 0.6823(2) 0.10067(10) 0.0229(4) Uani 1 1 d . . . . .
H6 H 1.022865 0.758135 0.087350 0.028 Uiso 1 1 calc R . . . .
C7 C 1.1910(2) 0.6374(2) 0.05319(11) 0.0283(4) Uani 1 1 d . . . . .
H7 H 1.170420 0.682701 0.008681 0.034 Uiso 1 1 calc R . . . .
C8 C 1.3102(2) 0.5266(2) 0.07082(11) 0.0328(5) Uani 1 1 d . . . . .
H8 H 1.369044 0.496511 0.038686 0.039 Uiso 1 1 calc R . . . .
C9 C 1.3399(2) 0.4615(2) 0.13764(12) 0.0344(5) Uani 1 1 d . . . . .
H9 H 1.420591 0.388389 0.150626 0.041 Uiso 1 1 calc R . . . .
C10 C 1.2501(2) 0.5046(2) 0.18499(11) 0.0268(4) Uani 1 1 d . . . . .
H10 H 1.271925 0.458943 0.229387 0.032 Uiso 1 1 calc R . . . .
C11 C 0.53358(19) 0.83968(19) 0.20084(9) 0.0208(4) Uani 1 1 d . . . . .
C12 C 0.4337(2) 0.9460(2) 0.22157(10) 0.0252(4) Uani 1 1 d . . . . .
H12 H 0.457524 0.991566 0.249369 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2993(2) 0.9840(2) 0.20102(11) 0.0327(5) Uani 1 1 d . . . . .
H13 H 0.234130 1.056465 0.214254 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2615(2) 0.9153(3) 0.16106(11) 0.0337(5) Uani 1 1 d . . . . .
H14 H 0.170822 0.938431 0.148943 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3597(2) 0.8118(2) 0.13928(11) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.334872 0.766481 0.111665 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4948(2) 0.7749(2) 0.15815(10) 0.0245(4) Uani 1 1 d . . . . .
H16 H 0.560038 0.706575 0.142283 0.029 Uiso 1 1 calc R . . . .
C17 C 0.62519(18) 0.80284(18) 0.34279(9) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.61971(19) 0.91794(19) 0.36604(9) 0.0206(4) Uani 1 1 d . . . . .
C19 C 0.5391(2) 0.9405(2) 0.41955(10) 0.0260(4) Uani 1 1 d . . . . .
H19 H 0.532899 1.015282 0.436756 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4675(2) 0.8538(2) 0.44789(10) 0.0288(4) Uani 1 1 d . . . . .
H20 H 0.414043 0.871263 0.483704 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4748(2) 0.7419(2) 0.42358(10) 0.0268(4) Uani 1 1 d . . . . .
H21 H 0.424664 0.685800 0.442607 0.032 Uiso 1 1 calc R . . . .
C22 C 0.55614(19) 0.7121(2) 0.37093(9) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.6960(2) 1.0157(2) 0.33493(10) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.770478 0.965997 0.310659 0.030 Uiso 1 1 calc R . . . .
C24 C 0.7575(2) 1.0599(2) 0.38676(12) 0.0327(5) Uani 1 1 d . . . . .
H24A H 0.686781 1.122191 0.406128 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.819084 1.105584 0.366081 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.805473 0.979892 0.420740 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.6068(3) 1.1449(2) 0.28528(12) 0.0389(5) Uani 1 1 d . . . . .
H25A H 0.581388 1.118786 0.248116 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.656095 1.207425 0.270188 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.526843 1.189580 0.306402 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.5690(2) 0.5840(2) 0.34758(10) 0.0261(4) Uani 1 1 d . . . . .
H26 H 0.630250 0.580537 0.310604 0.031 Uiso 1 1 calc R . . . .
C27 C 0.4336(2) 0.5873(2) 0.32261(12) 0.0340(5) Uani 1 1 d . . . . .
H27A H 0.372641 0.587406 0.358428 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.446945 0.507301 0.305875 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.395790 0.669387 0.287781 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.6322(3) 0.4535(2) 0.40336(13) 0.0398(6) Uani 1 1 d . . . . .
H28A H 0.714541 0.455990 0.420246 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.651580 0.373036 0.386249 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.569930 0.449913 0.438444 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.78769(18) 0.7519(2) 0.12362(9) 0.0194(4) Uani 1 1 d . . . . .
C30 C 0.82399(19) 0.6287(2) 0.10283(10) 0.0227(4) Uani 1 1 d . . . . .
C31 C 0.8147(2) 0.6407(2) 0.03476(11) 0.0288(4) Uani 1 1 d . . . . .
H31 H 0.838085 0.561290 0.019046 0.035 Uiso 1 1 calc R . . . .
C32 C 0.7715(2) 0.7687(2) -0.00950(10) 0.0326(5) Uani 1 1 d . . . . .
H32 H 0.764331 0.774405 -0.054565 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7386(2) 0.8886(2) 0.01222(10) 0.0296(5) Uani 1 1 d . . . . .
H33 H 0.710800 0.973921 -0.018447 0.036 Uiso 1 1 calc R . . . .
C34 C 0.74650(18) 0.8830(2) 0.07953(9) 0.0214(4) Uani 1 1 d . . . . .
C35 C 0.8723(2) 0.4871(2) 0.15160(11) 0.0296(5) Uani 1 1 d . . . . .
H35 H 0.907474 0.498615 0.191774 0.036 Uiso 1 1 calc R . . . .
C36 C 0.7576(3) 0.4302(3) 0.17175(18) 0.0603(9) Uani 1 1 d . . . . .
H36A H 0.693689 0.487938 0.195965 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.793558 0.337918 0.199236 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.713186 0.429004 0.132765 0.090 Uiso 1 1 calc GR . . . .
C37 C 0.9872(2) 0.3817(2) 0.12543(12) 0.0320(5) Uani 1 1 d . . . . .
H37A H 0.954169 0.362510 0.087966 0.048 Uiso 1 1 calc GR . . . .
H37B H 1.020893 0.297812 0.159681 0.048 Uiso 1 1 calc GR . . . .
H37C H 1.058966 0.418328 0.112173 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.7206(2) 1.0143(2) 0.10321(10) 0.0265(4) Uani 1 1 d . . . . .
H38 H 0.685283 0.998080 0.147775 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6154(3) 1.1416(2) 0.06050(13) 0.0413(6) Uani 1 1 d . . . . .
H39A H 0.649767 1.165291 0.017320 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.596409 1.217522 0.080937 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.533771 1.122117 0.056325 0.062 Uiso 1 1 calc GR . . . .
C40 C 0.8529(3) 1.0402(3) 0.10968(16) 0.0476(7) Uani 1 1 d . . . . .
H40A H 0.914109 0.962465 0.140460 0.071 Uiso 1 1 calc GR . . . .
H40B H 0.835246 1.121955 0.125517 0.071 Uiso 1 1 calc GR . . . .
H40C H 0.892711 1.052368 0.067153 0.071 Uiso 1 1 calc GR . . . .
C41 C 1.01840(19) 0.73049(19) 0.40152(10) 0.0218(4) Uani 1 1 d . . . . .
C42 C 1.0279(2) 0.7332(2) 0.46776(10) 0.0282(4) Uani 1 1 d . . . . .
H42 H 0.995444 0.675596 0.500358 0.034 Uiso 1 1 calc R . . . .
C43 C 1.0850(2) 0.8202(2) 0.48573(11) 0.0308(5) Uani 1 1 d . . . . .
H43 H 1.090677 0.820997 0.530067 0.037 Uiso 1 1 calc R . . . .
C44 C 1.1334(2) 0.9058(2) 0.43769(12) 0.0315(5) Uani 1 1 d . . . . .
H44 H 1.169320 0.966435 0.449350 0.038 Uiso 1 1 calc R . . . .
C45 C 1.1285(2) 0.9011(2) 0.37174(11) 0.0297(5) Uani 1 1 d . . . . .
H45 H 1.164055 0.956484 0.339591 0.036 Uiso 1 1 calc R . . . .
C46 C 1.0709(2) 0.8145(2) 0.35343(10) 0.0251(4) Uani 1 1 d . . . . .
H46 H 1.067265 0.812513 0.309153 0.030 Uiso 1 1 calc R . . . .
C47 C 1.04714(19) 0.46979(19) 0.37284(10) 0.0222(4) Uani 1 1 d . . . . .
C48 C 1.0082(2) 0.3894(2) 0.33907(11) 0.0270(4) Uani 1 1 d . . . . .
H48 H 0.920711 0.420628 0.320706 0.032 Uiso 1 1 calc R . . . .
C49 C 1.0985(2) 0.2635(2) 0.33262(12) 0.0336(5) Uani 1 1 d . . . . .
H49 H 1.071787 0.211407 0.309449 0.040 Uiso 1 1 calc R . . . .
C50 C 1.2283(2) 0.2149(2) 0.36053(13) 0.0354(5) Uani 1 1 d . . . . .
H50 H 1.289310 0.130926 0.355746 0.042 Uiso 1 1 calc R . . . .
C51 C 1.2668(2) 0.2921(2) 0.39564(12) 0.0331(5) Uani 1 1 d . . . . .
H51 H 1.353199 0.258617 0.415435 0.040 Uiso 1 1 calc R . . . .
C52 C 1.1770(2) 0.4197(2) 0.40157(11) 0.0271(4) Uani 1 1 d . . . . .
H52 H 1.204129 0.471400 0.424790 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C2 1.7898(19) . ?
P1 C41 1.829(2) . ?
P1 C47 1.8312(19) . ?
N1 C1 1.330(2) . ?
N1 C2 1.403(2) . ?
N1 C17 1.442(2) . ?
N2 C1 1.375(2) . ?
N2 C3 1.430(2) . ?
N2 C29 1.434(2) . ?
C1 C11 1.476(3) . ?
C2 C3 1.435(3) . ?
C3 C4 1.375(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.460(3) . ?
C5 C6 1.404(3) . ?
C5 C10 1.411(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(3) . ?
C11 C16 1.397(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(3) . ?
C17 C22 1.397(3) . ?
C18 C19 1.387(3) . ?
C18 C23 1.524(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C22 C26 1.515(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.524(3) . ?
C23 C25 1.532(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.524(3) . ?
C26 C28 1.537(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.402(3) . ?
C29 C34 1.401(3) . ?
C30 C31 1.396(3) . ?
C30 C35 1.524(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(3) . ?
C34 C38 1.524(3) . ?
C35 H35 0.9800 . ?
C35 C36 1.521(3) . ?
C35 C37 1.526(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.524(3) . ?
C38 C40 1.524(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.395(3) . ?
C41 C46 1.393(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(3) . ?
C47 C52 1.389(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.383(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.393(3) . ?
C52 H52 0.9300 . ?

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
C2 P1 C41 105.63(9) . . ?
C2 P1 C47 101.24(9) . . ?
C41 P1 C47 104.03(9) . . ?
C1 N1 C2 111.80(15) . . ?
C1 N1 C17 126.25(15) . . ?
C2 N1 C17 121.87(15) . . ?
C1 N2 C3 110.92(15) . . ?
C1 N2 C29 122.27(15) . . ?
C3 N2 C29 126.65(15) . . ?
N1 C1 N2 106.90(15) . . ?
N1 C1 C11 125.56(16) . . ?
N2 C1 C11 127.32(16) . . ?
N1 C2 P1 117.65(13) . . ?
N1 C2 C3 106.49(15) . . ?
C3 C2 P1 133.60(14) . . ?
N2 C3 C2 103.59(15) . . ?
C4 C3 N2 131.20(17) . . ?
C4 C3 C2 125.18(17) . . ?
C3 C4 H4 111.3 . . ?
C3 C4 C5 137.43(18) . . ?
C5 C4 H4 111.3 . . ?
C6 C5 C4 127.56(18) . . ?
C6 C5 C10 116.07(18) . . ?
C10 C5 C4 116.28(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.35(19) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.45(19) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 118.8 . . ?
C9 C10 C5 122.3(2) . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C1 120.92(17) . . ?
C16 C11 C1 120.66(17) . . ?
C16 C11 C12 118.30(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.48(19) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 N1 117.87(16) . . ?
C22 C17 N1 118.36(16) . . ?
C22 C17 C18 123.67(17) . . ?
C17 C18 C23 123.05(17) . . ?
C19 C18 C17 116.44(18) . . ?
C19 C18 C23 120.51(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.32(19) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.72(19) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.70(19) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C26 123.03(17) . . ?
C21 C22 C17 117.12(18) . . ?
C21 C22 C26 119.84(18) . . ?
C18 C23 H23 107.6 . . ?
C18 C23 C24 112.32(17) . . ?
C18 C23 C25 112.35(17) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 109.04(17) . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.9 . . ?
C22 C26 C27 112.11(17) . . ?
C22 C26 C28 110.22(18) . . ?
C27 C26 H26 107.9 . . ?
C27 C26 C28 110.70(18) . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 118.82(17) . . ?
C34 C29 N2 118.06(16) . . ?
C34 C29 C30 123.11(18) . . ?
C29 C30 C35 122.16(18) . . ?
C31 C30 C29 117.01(19) . . ?
C31 C30 C35 120.83(18) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.95(19) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C38 121.74(17) . . ?
C33 C34 C29 117.27(18) . . ?
C33 C34 C38 120.86(18) . . ?
C30 C35 H35 107.3 . . ?
C30 C35 C37 112.70(17) . . ?
C36 C35 C30 112.2(2) . . ?
C36 C35 H35 107.3 . . ?
C36 C35 C37 109.65(18) . . ?
C37 C35 H35 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38 107.1 . . ?
C34 C38 C39 113.88(18) . . ?
C39 C38 H38 107.1 . . ?
C40 C38 C34 110.41(17) . . ?
C40 C38 H38 107.1 . . ?
C40 C38 C39 111.00(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P1 116.55(15) . . ?
C46 C41 P1 124.19(15) . . ?
C46 C41 C42 118.87(19) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.85(19) . . ?
C45 C46 H46 120.1 . . ?
C48 C47 P1 118.06(15) . . ?
C52 C47 P1 122.87(16) . . ?
C52 C47 C48 118.87(18) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(2) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(2) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(2) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.1(2) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?

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
P1 C2 C3 N2 156.44(15) . . . . ?
P1 C2 C3 C4 -21.9(3) . . . . ?
P1 C41 C42 C43 -171.34(16) . . . . ?
P1 C41 C46 C45 171.07(16) . . . . ?
P1 C47 C48 C49 -176.74(17) . . . . ?
P1 C47 C52 C51 175.62(16) . . . . ?
N1 C1 C11 C12 40.6(3) . . . . ?
N1 C1 C11 C16 -135.3(2) . . . . ?
N1 C2 C3 N2 -5.39(18) . . . . ?
N1 C2 C3 C4 176.30(17) . . . . ?
N1 C17 C18 C19 -177.02(16) . . . . ?
N1 C17 C18 C23 3.5(3) . . . . ?
N1 C17 C22 C21 178.31(17) . . . . ?
N1 C17 C22 C26 -0.4(3) . . . . ?
N2 C1 C11 C12 -145.51(19) . . . . ?
N2 C1 C11 C16 38.5(3) . . . . ?
N2 C3 C4 C5 -5.8(4) . . . . ?
N2 C29 C30 C31 177.55(17) . . . . ?
N2 C29 C30 C35 -2.8(3) . . . . ?
N2 C29 C34 C33 -177.23(17) . . . . ?
N2 C29 C34 C38 6.9(3) . . . . ?
C1 N1 C2 P1 -160.91(13) . . . . ?
C1 N1 C2 C3 4.3(2) . . . . ?
C1 N1 C17 C18 -107.5(2) . . . . ?
C1 N1 C17 C22 76.0(2) . . . . ?
C1 N2 C3 C2 4.96(19) . . . . ?
C1 N2 C3 C4 -176.88(19) . . . . ?
C1 N2 C29 C30 -112.7(2) . . . . ?
C1 N2 C29 C34 66.4(2) . . . . ?
C1 C11 C12 C13 -174.96(18) . . . . ?
C1 C11 C16 C15 173.45(18) . . . . ?
C2 P1 C41 C42 151.51(15) . . . . ?
C2 P1 C41 C46 -21.18(19) . . . . ?
C2 P1 C47 C48 -51.34(17) . . . . ?
C2 P1 C47 C52 133.93(17) . . . . ?
C2 N1 C1 N2 -1.2(2) . . . . ?
C2 N1 C1 C11 173.69(16) . . . . ?
C2 N1 C17 C18 76.0(2) . . . . ?
C2 N1 C17 C22 -100.5(2) . . . . ?
C2 C3 C4 C5 172.0(2) . . . . ?
C3 N2 C1 N1 -2.49(19) . . . . ?
C3 N2 C1 C11 -177.26(17) . . . . ?
C3 N2 C29 C30 72.3(2) . . . . ?
C3 N2 C29 C34 -108.6(2) . . . . ?
C3 C4 C5 C6 38.1(4) . . . . ?
C3 C4 C5 C10 -145.5(2) . . . . ?
C4 C5 C6 C7 178.86(19) . . . . ?
C4 C5 C10 C9 -178.4(2) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C10 1.7(3) . . . . ?
C8 C9 C10 C5 -0.5(3) . . . . ?
C10 C5 C6 C7 2.4(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C11 C16 C15 -2.6(3) . . . . ?
C12 C13 C14 C15 -2.8(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C11 1.5(3) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
C17 N1 C1 N2 -178.02(16) . . . . ?
C17 N1 C1 C11 -3.1(3) . . . . ?
C17 N1 C2 P1 16.1(2) . . . . ?
C17 N1 C2 C3 -178.69(15) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C23 C24 -139.75(19) . . . . ?
C17 C18 C23 C25 96.9(2) . . . . ?
C17 C22 C26 C27 -119.7(2) . . . . ?
C17 C22 C26 C28 116.5(2) . . . . ?
C18 C17 C22 C21 2.0(3) . . . . ?
C18 C17 C22 C26 -176.65(18) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C18 C23 C24 40.8(3) . . . . ?
C19 C18 C23 C25 -82.6(2) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C21 C22 C17 -2.3(3) . . . . ?
C20 C21 C22 C26 176.46(19) . . . . ?
C21 C22 C26 C27 61.6(2) . . . . ?
C21 C22 C26 C28 -62.2(2) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C22 C17 C18 C23 179.80(18) . . . . ?
C23 C18 C19 C20 179.11(19) . . . . ?
C29 N2 C1 N1 -178.22(15) . . . . ?
C29 N2 C1 C11 7.0(3) . . . . ?
C29 N2 C3 C2 -179.54(16) . . . . ?
C29 N2 C3 C4 -1.4(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C29 C30 C35 C36 94.6(3) . . . . ?
C29 C30 C35 C37 -141.04(19) . . . . ?
C29 C34 C38 C39 -151.0(2) . . . . ?
C29 C34 C38 C40 83.3(2) . . . . ?
C30 C29 C34 C33 1.8(3) . . . . ?
C30 C29 C34 C38 -174.13(18) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C30 C35 C36 -85.7(3) . . . . ?
C31 C30 C35 C37 38.6(3) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C32 C33 C34 C38 175.38(19) . . . . ?
C33 C34 C38 C39 33.2(3) . . . . ?
C33 C34 C38 C40 -92.5(2) . . . . ?
C34 C29 C30 C31 -1.4(3) . . . . ?
C34 C29 C30 C35 178.21(18) . . . . ?
C35 C30 C31 C32 -179.77(19) . . . . ?
C41 P1 C2 N1 -115.74(14) . . . . ?
C41 P1 C2 C3 84.0(2) . . . . ?
C41 P1 C47 C48 -160.77(16) . . . . ?
C41 P1 C47 C52 24.50(19) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C41 C46 C45 -1.5(3) . . . . ?
C42 C43 C44 C45 -2.0(3) . . . . ?
C43 C44 C45 C46 2.3(3) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C46 C41 C42 C43 1.8(3) . . . . ?
C47 P1 C2 N1 136.06(14) . . . . ?
C47 P1 C2 C3 -24.2(2) . . . . ?
C47 P1 C41 C42 -102.32(16) . . . . ?
C47 P1 C41 C46 84.99(18) . . . . ?
C47 C48 C49 C50 0.9(3) . . . . ?
C48 C47 C52 C51 0.9(3) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C49 C50 C51 C52 -1.7(4) . . . . ?
C50 C51 C52 C47 0.8(3) . . . . ?
C52 C47 C48 C49 -1.8(3) . . . . ?

_olex2_date_sample_data_collection 2020-07-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2121793'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

# was merschel39

_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H56 B Cl N2 P, C6 H5 B Cl3, 0.35(C H2 Cl2)'
_chemical_formula_sum            'C58.35 H61.71 B2 Cl4.70 N2 P'
_chemical_formula_weight         1010.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H59BCl5N3P
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'
B B 0.0090 0.0039 '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'

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

_cell_length_a                   11.6389(3)
_cell_length_b                   15.0221(5)
_cell_length_c                   15.9346(5)
_cell_angle_alpha                83.088(3)
_cell_angle_beta                 75.067(3)
_cell_angle_gamma                80.567(3)
_cell_volume                     2646.59(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28912
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3960
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1062
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0273
0 1 2 0.0165
0 -1 -2 0.0165
0 -1 0 0.0246
5 1 2 0.0844
-5 -3 0 0.0724

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0118 1.0060 -1.9993 -0.1287 0.0056 0.1951
0.0051 0.9960 2.0050 0.2169 0.0262 -0.0084
-0.0051 -0.9960 -2.0050 -0.2169 -0.0262 0.0084
0.0033 -1.0010 -0.0029 -0.0441 -0.0159 -0.0933
5.0020 1.0197 1.9739 -0.0634 0.6531 -0.0908
-4.9869 -3.0268 0.0225 0.1479 -0.6746 -0.1977

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51224
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.949
_diffrn_reflns_theta_min         2.880
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  28.00   1.00    3.86    --  -38.50  38.00  30.00   87
  2  ω    -59.00  32.00   1.00    3.86    --  -38.50  38.00 120.00   91
  3  ω    -68.00 -15.00   1.00    3.86    --  -38.50 -66.00  37.06   53
  4  ω    -58.00  31.00   1.00    3.86    --  -38.50  38.00-150.00   89
  5  ω    -54.00  27.00   1.00    3.86    --  -38.50  38.00 -60.00   81
  6  ω     19.00  99.00   1.00    3.86    --   42.70  57.00-120.00   80
  7  ω     22.00  59.00   1.00    3.86    --   42.70  38.00   0.00   37
  8  ω     54.00  89.00   1.00    3.86    --   42.70-125.00  90.00   35
  9  ω     13.00  42.00   1.00    3.86    --   42.70  78.00 126.29   29
 10  ω     42.00  87.00   1.00    3.86    --   42.70-125.00 -90.00   45
 11  ω     56.00 101.00   1.00    3.86    --   42.70  57.00  30.00   45
 12  ω     11.00  39.00   1.00    3.86    --   42.70  82.00-162.63   28
 13  ω     12.00  42.00   1.00    3.86    --   42.70  80.00 -35.69   30
 14  ω     11.00  42.00   1.00    3.86    --   42.70  82.00 -83.24   31
 15  ω     18.00  46.00   1.00    3.86    --   42.70  57.00  30.00   28
 16  ω     18.00  98.00   1.00    3.86    --   42.70  57.00 150.00   80
 17  ω     64.00  91.00   1.00    3.86    --   42.70  38.00 120.00   27
 18  ω     24.00  57.00   1.00    3.86    --   42.70  38.00 120.00   33
 19  ω     12.00  42.00   1.00    3.86    --   42.70  79.00  51.60   30
 20  ω     85.00 178.00   1.00   14.50    --  111.00  59.00 140.02   93
 21  ω     85.00 111.00   1.00   14.50    --  111.00  59.00 -66.32   26
 22  ω     83.00 110.00   1.00   14.50    --  111.00  69.00 103.12   27
 23  ω     90.00 169.00   1.00   14.50    --  111.00  45.00 -60.00   79
 24  ω     83.00 113.00   1.00   14.50    --  111.00  69.00 -63.36   30
 25  ω    114.00 141.00   1.00   14.50    --  111.00 -77.00   0.00   27
 26  ω     89.00 122.00   1.00   14.50    --  111.00  45.00  30.00   33
 27  ω     31.00 106.00   1.00   14.50    --  111.00 -94.00-120.00   75
 28  ω     83.00 122.00   1.00   14.50    --  111.00  70.00 -47.25   39
 29  ω     42.00 111.00   1.00   14.50    --  111.00-125.00-180.00   69
 30  ω     42.00 113.00   1.00   14.50    --  111.00-125.00-120.00   71
 31  ω     47.00  90.00   1.00   14.50    --  111.00 -77.00   0.00   43
 32  ω     85.00 178.00   1.00   14.50    --  111.00  61.00-131.14   93
 33  ω     87.00 114.00   1.00   14.50    --  111.00  55.00 175.95   27
 34  ω     85.00 174.00   1.00   14.50    --  111.00  62.00  76.17   89
 35  ω     38.00 109.00   1.00   14.50    --  111.00-111.00  99.02   71
 36  ω    120.00 178.00   1.00   14.50    --  111.00  68.00  25.85   58
 37  ω    117.00 152.00   1.00   14.50    --  111.00  71.00-149.03   35
 38  ω     83.00 109.00   1.00   14.50    --  111.00  68.00  25.85   26
 39  ω     85.00 162.00   1.00   14.50    --  111.00  61.00 120.00   77
 40  ω    122.00 174.00   1.00   14.50    --  111.00  61.00-180.00   52
 41  ω     87.00 113.00   1.00   14.50    --  111.00  54.00  26.45   26
 42  ω     85.00 111.00   1.00   14.50    --  111.00  61.00-120.00   26
 43  ω    137.00 178.00   1.00   14.50    --  111.00  61.00-120.00   41
 44  ω     32.00  79.00   1.00   14.50    --  111.00 -94.00   0.00   47
 45  ω     82.00 107.00   1.00   14.50    --  111.00 -94.00   0.00   25
 46  ω     82.00 114.00   1.00   14.50    --  111.00  71.00-149.03   32
 47  ω     90.00 115.00   1.00   14.50    --  111.00  45.00  60.00   25
 48  ω     85.00 111.00   1.00   14.50    --  111.00  61.00   0.00   26
 49  ω     85.00 112.00   1.00   14.50    --  111.00  61.00  90.00   27
 50  ω    142.00 178.00   1.00   14.50    --  111.00  71.00  87.38   36
 51  ω     85.00 120.00   1.00   14.50    --  111.00  61.00-180.00   35
 52  ω     89.00 172.00   1.00   14.50    --  111.00  45.00   0.00   83
 53  ω     82.00 108.00   1.00   14.50    --  111.00  72.00-161.38   26
 54  ω     82.00 108.00   1.00   14.50    --  111.00  73.00-103.64   26
 55  ω     85.00 163.00   1.00   14.50    --  111.00  61.00 -30.00   78
 56  ω     89.00 115.00   1.00   14.50    --  111.00  45.00-150.00   26
 57  ω    145.00 170.00   1.00   14.50    --  111.00  56.00 168.11   25
 58  ω    123.00 156.00   1.00   14.50    --  111.00  61.00  60.00   33
 59  ω     85.00 111.00   1.00   14.50    --  111.00  61.00  60.00   26
 60  ω    146.00 175.00   1.00   14.50    --  111.00  49.00 -93.75   29
 61  ω     33.00 107.00   1.00   14.50    --  111.00 -94.00 -60.00   74
 62  ω     85.00 111.00   1.00   14.50    --  111.00  61.00 150.00   26
 63  ω     42.00  91.00   1.00   14.50    --  111.00-125.00-150.00   49
 64  ω     88.00 114.00   1.00   14.50    --  111.00  49.00 -93.75   26
 65  ω     86.00 112.00   1.00   14.50    --  111.00  56.00 168.11   26
 66  ω     87.00 114.00   1.00   14.50    --  111.00  54.00-151.61   27
 67  ω     82.00 108.00   1.00   14.50    --  111.00  71.00  87.38   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0557516000
_diffrn_orient_matrix_UB_12      0.0436250000
_diffrn_orient_matrix_UB_13      0.0866438000
_diffrn_orient_matrix_UB_21      0.1254108000
_diffrn_orient_matrix_UB_22      0.0162882000
_diffrn_orient_matrix_UB_23      0.0046654000
_diffrn_orient_matrix_UB_31      -0.0172437000
_diffrn_orient_matrix_UB_32      0.0933387000
_diffrn_orient_matrix_UB_33      -0.0505038000
_diffrn_oxdiff_digest_frames     
;
01ced80f71f6de9a81ac79caa7e3a2148003175e156
;
_diffrn_oxdiff_digest_hkl        
;
0142e3c8a626cbbdbac0989ce6b908049d42f6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10119
_reflns_number_total             11005
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11005
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+1.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          
'Disorder of DCM near an inversion center. The solvent was included using the fragment database of Olex2. The refinement of the solvent shows only an occupation of 0.35.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-C59 = Cl5-C59
 1.771 with sigma of 0.01
 Cl6-Cl5
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C59: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 Cl5, Cl6, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl5)=Sof(Cl6)=Sof(C59)=Sof(H59A)=Sof(H59B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.20216(3) 0.90844(2) 0.03125(2) 0.02684(9) Uani 1 1 d . . . . .
Cl2 Cl 0.22734(3) 0.19883(3) 0.44324(3) 0.02974(9) Uani 1 1 d . . . . .
Cl3 Cl 0.21405(4) 0.26446(3) 0.25822(3) 0.03903(11) Uani 1 1 d . . . . .
Cl4 Cl 0.25681(3) 0.39444(2) 0.37547(2) 0.02596(8) Uani 1 1 d . . . . .
Cl5 Cl 0.38929(12) 0.91895(11) 0.49383(8) 0.0444(4) Uani 0.3530(15) 1 d D U P A
-1
Cl6 Cl 0.5462(2) 1.05133(10) 0.49026(12) 0.0551(5) Uani 0.3530(15) 1 d D U P A
-1
P1 P 0.09178(3) 0.77234(2) 0.17946(2) 0.01703(8) Uani 1 1 d . . . . .
N1 N 0.42679(10) 0.71421(8) 0.17201(7) 0.0178(2) Uani 1 1 d . . . . .
N2 N 0.27935(10) 0.75371(8) 0.28309(7) 0.0177(2) Uani 1 1 d . . . . .
C1 C 0.39875(12) 0.72814(9) 0.25747(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.32354(12) 0.73130(9) 0.14223(9) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.23148(12) 0.75667(9) 0.21105(9) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.54203(12) 0.67571(9) 0.11981(9) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.56902(12) 0.58134(10) 0.12560(10) 0.0221(3) Uani 1 1 d . . . . .
C6 C 0.67516(14) 0.54445(11) 0.06978(11) 0.0283(3) Uani 1 1 d . . . . .
H6 H 0.696685 0.481958 0.071807 0.034 Uiso 1 1 calc R . . . .
C7 C 0.74849(14) 0.59922(12) 0.01175(12) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.818191 0.573269 -0.025396 0.040 Uiso 1 1 calc R . . . .
C8 C 0.71933(14) 0.69249(11) 0.00825(11) 0.0309(3) Uani 1 1 d . . . . .
H8 H 0.770440 0.728391 -0.030748 0.037 Uiso 1 1 calc R . . . .
C9 C 0.61463(13) 0.73358(10) 0.06221(10) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.49033(13) 0.51827(10) 0.18770(10) 0.0249(3) Uani 1 1 d . . . . .
H10 H 0.424605 0.555511 0.225242 0.030 Uiso 1 1 calc R . . . .
C11 C 0.43513(15) 0.46265(11) 0.13755(11) 0.0307(3) Uani 1 1 d . . . . .
H11A H 0.390210 0.502781 0.102164 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.382695 0.425578 0.178095 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.497936 0.424758 0.100992 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.56150(15) 0.45682(11) 0.24593(12) 0.0325(3) Uani 1 1 d . . . . .
H12A H 0.622856 0.416505 0.210953 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.508405 0.422198 0.288818 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.597918 0.493172 0.274558 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.58617(13) 0.83638(10) 0.05543(10) 0.0258(3) Uani 1 1 d . . . . .
H13 H 0.512184 0.853663 0.099466 0.031 Uiso 1 1 calc R . . . .
C14 C 0.56617(16) 0.87287(12) -0.03451(11) 0.0335(4) Uani 1 1 d . . . . .
H14A H 0.634328 0.850676 -0.078895 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.556234 0.937845 -0.038988 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.495422 0.852947 -0.041973 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.68724(16) 0.87941(12) 0.07340(12) 0.0348(4) Uani 1 1 d . . . . .
H15A H 0.704177 0.852607 0.127482 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.662765 0.943327 0.076986 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.758062 0.869221 0.026984 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.22024(12) 0.79724(10) 0.36297(9) 0.0206(3) Uani 1 1 d . . . . .
C17 C 0.22149(14) 0.89109(11) 0.35906(11) 0.0291(3) Uani 1 1 d . . . . .
C18 C 0.16179(16) 0.93355(12) 0.43452(12) 0.0368(4) Uani 1 1 d . . . . .
H18 H 0.161154 0.995435 0.435302 0.044 Uiso 1 1 calc R . . . .
C19 C 0.10342(15) 0.88511(12) 0.50833(11) 0.0347(4) Uani 1 1 d . . . . .
H19 H 0.063645 0.914940 0.557778 0.042 Uiso 1 1 calc R . . . .
C20 C 0.10360(13) 0.79267(11) 0.50936(10) 0.0277(3) Uani 1 1 d . . . . .
H20 H 0.063485 0.761404 0.559438 0.033 Uiso 1 1 calc R . . . .
C21 C 0.16304(12) 0.74579(10) 0.43644(9) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.28032(16) 0.94751(11) 0.27769(13) 0.0383(4) Uani 1 1 d . . . . .
H22 H 0.318524 0.906326 0.232061 0.046 Uiso 1 1 calc R . . . .
C23 C 0.18742(19) 1.01664(12) 0.24422(14) 0.0441(5) Uani 1 1 d . . . . .
H23A H 0.127057 0.986037 0.233435 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.226087 1.048249 0.191097 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.150670 1.059128 0.287078 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.37748(18) 0.99607(14) 0.29374(17) 0.0522(6) Uani 1 1 d . . . . .
H24A H 0.340639 1.043172 0.331773 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.421353 1.022018 0.239265 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.431400 0.953491 0.320258 0.078 Uiso 1 1 calc GR . . . .
C25 C 0.15982(13) 0.64442(10) 0.43962(9) 0.0240(3) Uani 1 1 d . . . . .
H25 H 0.213975 0.621748 0.386217 0.029 Uiso 1 1 calc R . . . .
C26 C 0.03315(14) 0.62515(11) 0.44345(10) 0.0283(3) Uani 1 1 d . . . . .
H26A H -0.020618 0.644427 0.496707 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.034469 0.561393 0.441300 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.006268 0.657573 0.394746 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.20255(18) 0.59326(13) 0.51767(11) 0.0379(4) Uani 1 1 d . . . . .
H27A H 0.279422 0.608769 0.517499 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.209334 0.529266 0.513704 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.145677 0.609701 0.570699 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.48485(12) 0.71538(10) 0.31236(9) 0.0218(3) Uani 1 1 d . . . . .
C29 C 0.48482(15) 0.64218(12) 0.37454(11) 0.0315(3) Uani 1 1 d . . . . .
H29 H 0.428302 0.602708 0.383139 0.038 Uiso 1 1 calc R . . . .
C30 C 0.56975(17) 0.62828(14) 0.42381(12) 0.0392(4) Uani 1 1 d . . . . .
H30 H 0.570298 0.579169 0.465317 0.047 Uiso 1 1 calc R . . . .
C31 C 0.65327(15) 0.68702(14) 0.41142(12) 0.0383(4) Uani 1 1 d . . . . .
H31 H 0.710299 0.677157 0.444286 0.046 Uiso 1 1 calc R . . . .
C32 C 0.65238(15) 0.76037(14) 0.35038(12) 0.0378(4) Uani 1 1 d . . . . .
H32 H 0.707866 0.800447 0.343100 0.045 Uiso 1 1 calc R . . . .
C33 C 0.56915(14) 0.77473(12) 0.29975(11) 0.0296(3) Uani 1 1 d . . . . .
H33 H 0.569693 0.823505 0.257813 0.035 Uiso 1 1 calc R . . . .
C34 C 0.30528(12) 0.72314(10) 0.05515(9) 0.0218(3) Uani 1 1 d . . . . .
H34A H 0.302114 0.660546 0.047579 0.026 Uiso 1 1 calc R . . . .
H34B H 0.370298 0.744561 0.009771 0.026 Uiso 1 1 calc R . . . .
C35 C 0.10573(12) 0.75678(10) -0.01201(9) 0.0213(3) Uani 1 1 d . . . . .
C36 C 0.10536(13) 0.66449(11) -0.01869(10) 0.0243(3) Uani 1 1 d . . . . .
H36 H 0.140140 0.621737 0.018016 0.029 Uiso 1 1 calc R . . . .
C37 C 0.05458(13) 0.63519(12) -0.07850(10) 0.0285(3) Uani 1 1 d . . . . .
H37 H 0.056586 0.573585 -0.082015 0.034 Uiso 1 1 calc R . . . .
C38 C 0.00086(13) 0.69800(13) -0.13299(10) 0.0310(3) Uani 1 1 d . . . . .
H38 H -0.031436 0.678687 -0.174182 0.037 Uiso 1 1 calc R . . . .
C39 C -0.00442(13) 0.78948(12) -0.12574(10) 0.0306(3) Uani 1 1 d . . . . .
H39 H -0.042659 0.831768 -0.160862 0.037 Uiso 1 1 calc R . . . .
C40 C 0.04747(13) 0.81859(11) -0.06587(10) 0.0251(3) Uani 1 1 d . . . . .
H40 H 0.043247 0.880315 -0.061682 0.030 Uiso 1 1 calc R . . . .
C41 C 0.02760(12) 0.66796(9) 0.20896(9) 0.0188(3) Uani 1 1 d . . . . .
C42 C 0.09482(14) 0.58550(10) 0.22704(10) 0.0247(3) Uani 1 1 d . . . . .
H42 H 0.174907 0.583295 0.227681 0.030 Uiso 1 1 calc R . . . .
C43 C 0.04214(16) 0.50659(11) 0.24409(11) 0.0302(3) Uani 1 1 d . . . . .
H43 H 0.086719 0.451616 0.256699 0.036 Uiso 1 1 calc R . . . .
C44 C -0.07676(15) 0.50986(11) 0.24230(10) 0.0285(3) Uani 1 1 d . . . . .
H44 H -0.112207 0.457107 0.254475 0.034 Uiso 1 1 calc R . . . .
C45 C -0.14312(14) 0.59127(11) 0.22247(11) 0.0298(3) Uani 1 1 d . . . . .
H45 H -0.222587 0.592904 0.220438 0.036 Uiso 1 1 calc R . . . .
C46 C -0.09140(13) 0.67038(10) 0.20564(10) 0.0249(3) Uani 1 1 d . . . . .
H46 H -0.136038 0.725006 0.192159 0.030 Uiso 1 1 calc R . . . .
C47 C -0.02020(12) 0.86083(9) 0.22804(9) 0.0195(3) Uani 1 1 d . . . . .
C48 C -0.07727(13) 0.92188(10) 0.17325(10) 0.0235(3) Uani 1 1 d . . . . .
H48 H -0.053668 0.918456 0.113219 0.028 Uiso 1 1 calc R . . . .
C49 C -0.16976(14) 0.98793(11) 0.20915(11) 0.0287(3) Uani 1 1 d . . . . .
H49 H -0.208815 1.028321 0.173103 0.034 Uiso 1 1 calc R . . . .
C50 C -0.20360(14) 0.99346(10) 0.29844(11) 0.0293(3) Uani 1 1 d . . . . .
H50 H -0.264630 1.038204 0.322103 0.035 Uiso 1 1 calc R . . . .
C51 C -0.14694(14) 0.93258(10) 0.35305(10) 0.0255(3) Uani 1 1 d . . . . .
H51 H -0.170009 0.936904 0.412967 0.031 Uiso 1 1 calc R . . . .
C52 C -0.05623(12) 0.86551(10) 0.31840(9) 0.0214(3) Uani 1 1 d . . . . .
H52 H -0.019558 0.823903 0.354938 0.026 Uiso 1 1 calc R . . . .
C53 C 0.43591(14) 0.24686(10) 0.31300(10) 0.0240(3) Uani 1 1 d . . . . .
C54 C 0.50687(15) 0.24784(12) 0.37085(12) 0.0340(4) Uani 1 1 d . . . . .
H54 H 0.469759 0.258328 0.428565 0.041 Uiso 1 1 calc R . . . .
C55 C 0.63181(16) 0.23362(13) 0.34511(15) 0.0426(4) Uani 1 1 d . . . . .
H55 H 0.677169 0.235483 0.384976 0.051 Uiso 1 1 calc R . . . .
C56 C 0.68773(16) 0.21670(12) 0.25975(15) 0.0443(5) Uani 1 1 d . . . . .
H56 H 0.771085 0.208318 0.241526 0.053 Uiso 1 1 calc R . . . .
C57 C 0.61993(18) 0.21234(12) 0.20216(12) 0.0428(5) Uani 1 1 d . . . . .
H57 H 0.657424 0.198698 0.145307 0.051 Uiso 1 1 calc R . . . .
C58 C 0.49562(17) 0.22815(11) 0.22815(11) 0.0334(4) Uani 1 1 d . . . . .
H58 H 0.451065 0.226198 0.187783 0.040 Uiso 1 1 calc R . . . .
C59 C 0.5133(6) 0.9431(4) 0.5276(5) 0.053(2) Uani 0.3530(15) 1 d D U P A -1
H59A H 0.495778 0.936916 0.590797 0.063 Uiso 0.3530(15) 1 calc R . P A -1
H59B H 0.582853 0.899460 0.505968 0.063 Uiso 0.3530(15) 1 calc R . P A -1
B1 B 0.17660(14) 0.78613(11) 0.05082(10) 0.0206(3) Uani 1 1 d . . . . .
B2 B 0.29380(16) 0.27276(12) 0.34410(11) 0.0246(3) 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
Cl1 B1 1.8855(16) . ?
Cl2 B2 1.8859(18) . ?
Cl3 B2 1.8664(18) . ?
Cl4 B2 1.9045(17) . ?
Cl5 C59 1.767(6) . ?
Cl6 C59 1.732(6) . ?
P1 C3 1.7945(14) . ?
P1 C41 1.8064(14) . ?
P1 C47 1.7957(14) . ?
P1 B1 2.0350(16) . ?
N1 C1 1.3499(18) . ?
N1 C2 1.3779(18) . ?
N1 C4 1.4532(16) . ?
N2 C1 1.3475(17) . ?
N2 C3 1.3925(18) . ?
N2 C16 1.4570(17) . ?
C1 C28 1.4678(19) . ?
C2 C3 1.3628(18) . ?
C2 C34 1.4790(19) . ?
C4 C5 1.398(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.519(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(2) . ?
C9 C13 1.522(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(2) . ?
C10 C12 1.529(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.533(2) . ?
C13 C15 1.533(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.406(2) . ?
C16 C21 1.400(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.529(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(2) . ?
C21 C25 1.524(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.526(3) . ?
C22 C24 1.530(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.533(2) . ?
C25 C27 1.532(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.389(2) . ?
C28 C33 1.393(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 B1 1.648(2) . ?
C35 C36 1.404(2) . ?
C35 C40 1.400(2) . ?
C35 B1 1.590(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(2) . ?
C41 C46 1.394(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(2) . ?
C47 C52 1.399(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.393(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(2) . ?
C53 C58 1.390(2) . ?
C53 B2 1.596(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.369(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.387(3) . ?
C58 H58 0.9300 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?

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
C3 P1 C41 108.08(6) . . ?
C3 P1 C47 116.22(6) . . ?
C3 P1 B1 91.86(6) . . ?
C41 P1 B1 112.25(6) . . ?
C47 P1 C41 107.08(6) . . ?
C47 P1 B1 120.42(7) . . ?
C1 N1 C2 109.04(11) . . ?
C1 N1 C4 127.33(12) . . ?
C2 N1 C4 123.14(11) . . ?
C1 N2 C3 107.98(11) . . ?
C1 N2 C16 123.98(11) . . ?
C3 N2 C16 125.44(11) . . ?
N1 C1 C28 125.03(12) . . ?
N2 C1 N1 108.35(12) . . ?
N2 C1 C28 126.60(12) . . ?
N1 C2 C34 130.27(12) . . ?
C3 C2 N1 106.99(12) . . ?
C3 C2 C34 122.72(13) . . ?
N2 C3 P1 142.36(10) . . ?
C2 C3 P1 109.70(10) . . ?
C2 C3 N2 107.63(12) . . ?
C5 C4 N1 117.03(12) . . ?
C5 C4 C9 123.87(13) . . ?
C9 C4 N1 118.90(12) . . ?
C4 C5 C10 124.07(13) . . ?
C6 C5 C4 116.74(13) . . ?
C6 C5 C10 119.18(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.05(14) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.62(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.17(14) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 124.31(12) . . ?
C8 C9 C4 116.54(14) . . ?
C8 C9 C13 119.15(13) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 110.90(13) . . ?
C5 C10 C12 110.69(12) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 111.18(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.3 . . ?
C9 C13 C14 111.23(13) . . ?
C9 C13 C15 110.78(13) . . ?
C14 C13 H13 108.3 . . ?
C14 C13 C15 109.72(13) . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 116.12(13) . . ?
C21 C16 N2 119.56(12) . . ?
C21 C16 C17 124.27(13) . . ?
C16 C17 C22 124.06(13) . . ?
C18 C17 C16 116.35(15) . . ?
C18 C17 C22 119.57(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(15) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.77(14) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.04(15) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 124.00(12) . . ?
C20 C21 C16 116.46(14) . . ?
C20 C21 C25 119.52(14) . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C24 112.08(18) . . ?
C23 C22 C17 111.33(14) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.51(15) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.2 . . ?
C21 C25 C26 110.97(12) . . ?
C21 C25 C27 111.54(13) . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C27 C25 C26 109.56(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C1 119.82(13) . . ?
C29 C28 C33 120.22(14) . . ?
C33 C28 C1 119.92(14) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.58(16) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.27(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.14(16) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.41(16) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.37(17) . . ?
C32 C33 H33 120.3 . . ?
C2 C34 H34A 110.5 . . ?
C2 C34 H34B 110.5 . . ?
C2 C34 B1 106.13(11) . . ?
H34A C34 H34B 108.7 . . ?
B1 C34 H34A 110.5 . . ?
B1 C34 H34B 110.5 . . ?
C36 C35 B1 119.69(13) . . ?
C40 C35 C36 116.88(14) . . ?
C40 C35 B1 123.34(14) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.93(15) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.87(15) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.64(15) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.23(15) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.38(15) . . ?
C39 C40 H40 119.3 . . ?
C42 C41 P1 122.67(11) . . ?
C42 C41 C46 119.69(13) . . ?
C46 C41 P1 117.40(11) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.98(14) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.94(15) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.31(14) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.13(14) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 119.92(14) . . ?
C45 C46 H46 120.0 . . ?
C48 C47 P1 117.93(11) . . ?
C48 C47 C52 120.27(13) . . ?
C52 C47 P1 121.64(11) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.54(14) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.02(15) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.46(14) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.16(14) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 120.2 . . ?
C51 C52 C47 119.52(14) . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C58 116.73(15) . . ?
C54 C53 B2 119.68(13) . . ?
C58 C53 B2 123.47(15) . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.07(17) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.37(19) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.73(17) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.36(17) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.68(18) . . ?
C57 C58 H58 119.2 . . ?
Cl5 C59 H59A 109.2 . . ?
Cl5 C59 H59B 109.2 . . ?
Cl6 C59 Cl5 111.9(4) . . ?
Cl6 C59 H59A 109.2 . . ?
Cl6 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
Cl1 B1 P1 103.93(7) . . ?
C34 B1 Cl1 108.27(10) . . ?
C34 B1 P1 98.58(9) . . ?
C35 B1 Cl1 114.19(11) . . ?
C35 B1 P1 113.92(10) . . ?
C35 B1 C34 116.23(12) . . ?
Cl2 B2 Cl4 107.08(9) . . ?
Cl3 B2 Cl2 107.64(8) . . ?
Cl3 B2 Cl4 107.31(9) . . ?
C53 B2 Cl2 111.80(11) . . ?
C53 B2 Cl3 113.26(11) . . ?
C53 B2 Cl4 109.46(10) . . ?

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
P1 C41 C42 C43 -176.02(12) . . . . ?
P1 C41 C46 C45 176.12(12) . . . . ?
P1 C47 C48 C49 176.02(12) . . . . ?
P1 C47 C52 C51 -176.99(11) . . . . ?
N1 C1 C28 C29 -107.67(17) . . . . ?
N1 C1 C28 C33 69.95(19) . . . . ?
N1 C2 C3 P1 -175.87(9) . . . . ?
N1 C2 C3 N2 -0.77(15) . . . . ?
N1 C2 C34 B1 -160.25(14) . . . . ?
N1 C4 C5 C6 174.68(13) . . . . ?
N1 C4 C5 C10 -5.0(2) . . . . ?
N1 C4 C9 C8 -174.59(14) . . . . ?
N1 C4 C9 C13 5.4(2) . . . . ?
N2 C1 C28 C29 70.98(19) . . . . ?
N2 C1 C28 C33 -111.40(17) . . . . ?
N2 C16 C17 C18 178.05(14) . . . . ?
N2 C16 C17 C22 -0.2(2) . . . . ?
N2 C16 C21 C20 -177.15(13) . . . . ?
N2 C16 C21 C25 1.2(2) . . . . ?
C1 N1 C2 C3 0.42(15) . . . . ?
C1 N1 C2 C34 -177.74(14) . . . . ?
C1 N1 C4 C5 81.17(17) . . . . ?
C1 N1 C4 C9 -103.82(17) . . . . ?
C1 N2 C3 P1 173.28(14) . . . . ?
C1 N2 C3 C2 0.84(15) . . . . ?
C1 N2 C16 C17 81.84(18) . . . . ?
C1 N2 C16 C21 -100.46(16) . . . . ?
C1 C28 C29 C30 177.32(15) . . . . ?
C1 C28 C33 C32 -178.12(14) . . . . ?
C2 N1 C1 N2 0.11(15) . . . . ?
C2 N1 C1 C28 178.97(13) . . . . ?
C2 N1 C4 C5 -89.90(17) . . . . ?
C2 N1 C4 C9 85.12(17) . . . . ?
C2 C34 B1 Cl1 77.28(12) . . . . ?
C2 C34 B1 P1 -30.55(12) . . . . ?
C2 C34 B1 C35 -152.66(12) . . . . ?
C3 P1 C41 C42 -17.72(14) . . . . ?
C3 P1 C41 C46 167.96(11) . . . . ?
C3 P1 C47 C48 131.57(11) . . . . ?
C3 P1 C47 C52 -52.94(13) . . . . ?
C3 N2 C1 N1 -0.58(15) . . . . ?
C3 N2 C1 C28 -179.42(13) . . . . ?
C3 N2 C16 C17 -77.62(17) . . . . ?
C3 N2 C16 C21 100.08(17) . . . . ?
C3 C2 C34 B1 21.85(18) . . . . ?
C4 N1 C1 N2 -171.99(12) . . . . ?
C4 N1 C1 C28 6.9(2) . . . . ?
C4 N1 C2 C3 172.91(12) . . . . ?
C4 N1 C2 C34 -5.2(2) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C4 C5 C10 C11 112.48(16) . . . . ?
C4 C5 C10 C12 -123.63(16) . . . . ?
C4 C9 C13 C14 -116.30(16) . . . . ?
C4 C9 C13 C15 121.38(16) . . . . ?
C5 C4 C9 C8 0.1(2) . . . . ?
C5 C4 C9 C13 -179.94(14) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C5 C10 C11 -67.19(19) . . . . ?
C6 C5 C10 C12 56.70(19) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C4 0.4(2) . . . . ?
C7 C8 C9 C13 -179.59(16) . . . . ?
C8 C9 C13 C14 63.69(19) . . . . ?
C8 C9 C13 C15 -58.6(2) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
C9 C4 C5 C10 -179.74(14) . . . . ?
C10 C5 C6 C7 179.28(16) . . . . ?
C16 N2 C1 N1 -163.09(12) . . . . ?
C16 N2 C1 C28 18.1(2) . . . . ?
C16 N2 C3 P1 -24.5(2) . . . . ?
C16 N2 C3 C2 163.03(12) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C16 C17 C22 C23 115.57(18) . . . . ?
C16 C17 C22 C24 -121.38(17) . . . . ?
C16 C21 C25 C26 -109.84(16) . . . . ?
C16 C21 C25 C27 127.70(15) . . . . ?
C17 C16 C21 C20 0.4(2) . . . . ?
C17 C16 C21 C25 178.67(14) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C17 C22 C23 -62.6(2) . . . . ?
C18 C17 C22 C24 60.4(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 -0.8(2) . . . . ?
C19 C20 C21 C25 -179.18(15) . . . . ?
C20 C21 C25 C26 68.42(17) . . . . ?
C20 C21 C25 C27 -54.03(18) . . . . ?
C21 C16 C17 C18 0.5(2) . . . . ?
C21 C16 C17 C22 -177.76(16) . . . . ?
C22 C17 C18 C19 177.41(18) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C28 C33 C32 -0.5(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C31 C32 C33 C28 1.3(2) . . . . ?
C33 C28 C29 C30 -0.3(2) . . . . ?
C34 C2 C3 P1 2.46(17) . . . . ?
C34 C2 C3 N2 177.56(12) . . . . ?
C35 C36 C37 C38 -0.9(2) . . . . ?
C36 C35 C40 C39 -2.4(2) . . . . ?
C36 C35 B1 Cl1 165.01(11) . . . . ?
C36 C35 B1 P1 -75.79(15) . . . . ?
C36 C35 B1 C34 37.82(18) . . . . ?
C36 C37 C38 C39 -1.7(2) . . . . ?
C37 C38 C39 C40 2.1(2) . . . . ?
C38 C39 C40 C35 0.0(2) . . . . ?
C40 C35 C36 C37 2.8(2) . . . . ?
C40 C35 B1 Cl1 -11.44(17) . . . . ?
C40 C35 B1 P1 107.77(14) . . . . ?
C40 C35 B1 C34 -138.63(14) . . . . ?
C41 P1 C3 N2 -78.10(17) . . . . ?
C41 P1 C3 C2 94.24(11) . . . . ?
C41 P1 C47 C48 -107.55(11) . . . . ?
C41 P1 C47 C52 67.94(13) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C42 C41 C46 C45 1.6(2) . . . . ?
C42 C43 C44 C45 0.8(2) . . . . ?
C43 C44 C45 C46 -1.0(2) . . . . ?
C44 C45 C46 C41 -0.2(2) . . . . ?
C46 C41 C42 C43 -1.8(2) . . . . ?
C47 P1 C3 N2 42.24(19) . . . . ?
C47 P1 C3 C2 -145.41(10) . . . . ?
C47 P1 C41 C42 -143.63(12) . . . . ?
C47 P1 C41 C46 42.05(13) . . . . ?
C47 C48 C49 C50 0.8(2) . . . . ?
C48 C47 C52 C51 -1.6(2) . . . . ?
C48 C49 C50 C51 -0.9(2) . . . . ?
C49 C50 C51 C52 -0.2(2) . . . . ?
C50 C51 C52 C47 1.5(2) . . . . ?
C52 C47 C48 C49 0.5(2) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C54 C53 C58 C57 -0.8(2) . . . . ?
C54 C53 B2 Cl2 -56.63(18) . . . . ?
C54 C53 B2 Cl3 -178.45(13) . . . . ?
C54 C53 B2 Cl4 61.85(17) . . . . ?
C54 C55 C56 C57 -1.3(3) . . . . ?
C55 C56 C57 C58 2.4(3) . . . . ?
C56 C57 C58 C53 -1.4(3) . . . . ?
C58 C53 C54 C55 1.9(3) . . . . ?
C58 C53 B2 Cl2 127.47(14) . . . . ?
C58 C53 B2 Cl3 5.7(2) . . . . ?
C58 C53 B2 Cl4 -114.05(15) . . . . ?
B1 P1 C3 N2 167.74(17) . . . . ?
B1 P1 C3 C2 -19.91(11) . . . . ?
B1 P1 C41 C42 82.10(13) . . . . ?
B1 P1 C41 C46 -92.22(12) . . . . ?
B1 P1 C47 C48 22.23(14) . . . . ?
B1 P1 C47 C52 -162.28(11) . . . . ?
B1 C35 C36 C37 -173.83(13) . . . . ?
B1 C35 C40 C39 174.13(13) . . . . ?
B2 C53 C54 C55 -174.26(16) . . . . ?
B2 C53 C58 C57 175.24(15) . . . . ?

_olex2_date_sample_data_collection 2021-02-18
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_compound_5xCl
_database_code_depnum_ccdc_archive 'CCDC 2121792'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

# was merschel19

_audit_creation_date             2020-06-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H102 Au2 N4 P2, 2(Cl), 5[CH2Cl2]'
_chemical_formula_sum            'C97 H112 Au2 Cl12 N4 P2'
_chemical_formula_weight         2215.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C102 H112 Au2 Cl12 N4 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5519(2)
_cell_length_b                   13.5059(3)
_cell_length_c                   17.4784(3)
_cell_angle_alpha                95.2343(15)
_cell_angle_beta                 105.4602(15)
_cell_angle_gamma                90.6853(15)
_cell_volume                     2841.87(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    45752
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      32.6050
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.410
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
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   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1114
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0627
0 1 0 0.0827
2 2 -5 0.1198
-2 -2 5 0.1198
-1 3 -5 0.0674
1 -3 5 0.0674
5 3 -3 0.1496
-5 -3 3 0.1496
-11 7 20 0.1425
3 9 19 0.0773
-3 -9 -19 0.0773
-16 5 12 0.1547

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.135
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0010 -0.9991 0.0008 -0.0404 0.0022 0.0338
0.0010 0.9991 -0.0008 0.0404 -0.0022 -0.0338
1.9987 1.9989 -4.9965 -0.0641 0.0317 -0.2184
-1.9987 -1.9989 4.9965 0.0641 -0.0317 0.2184
-0.9949 3.0003 -4.9958 0.0264 0.1868 -0.1922
0.9949 -3.0003 4.9958 -0.0264 -0.1868 0.1922
4.9940 2.9950 -3.0013 -0.0292 -0.1843 -0.2678
-4.9940 -2.9950 3.0013 0.0292 0.1843 0.2678
-10.9749 6.9935 19.9758 0.9131 -0.0030 0.4268
3.0015 8.9820 18.9683 0.7378 -0.7135 0.0572
-3.0015 -8.9820 -18.9683 -0.7378 0.7135 -0.0572
-15.9671 5.0023 11.9897 0.7372 0.4895 0.4170

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.890
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  13.00   1.00   30.00    --  -17.14 -77.00 150.00   55
  2  ω    -91.00 -43.00   1.00   30.00    --  -17.14 154.00 -21.08   48
  3  ω    -54.00  38.00   1.00   30.00    --   17.14 -38.00 -30.00   92
  4  ω     -4.00  88.00   1.00   30.00    --   17.14  38.00 150.00   92
  5  ω    -51.00  42.00   1.00   30.00    --   17.14 -57.00  30.00   93
  6  ω    -29.00  53.00   1.00   30.00    --   17.14 -90.00-132.62   82
  7  ω     -8.00  86.00   1.00   30.00    --   17.14  57.00  30.00   94
  8  ω    -51.00  42.00   1.00   30.00    --   17.14 -57.00 120.00   93
  9  ω     -8.00  86.00   1.00   30.00    --   17.14  57.00 -60.00   94
 10  ω      7.00  72.00   1.00   30.00    --   17.14-126.00   2.74   65
 11  ω    -76.00 -30.00   1.00   30.00    --  -17.14 132.00  76.66   46
 12  ω    -42.00  13.00   1.00   30.00    --  -17.14 -77.00   0.00   55
 13  ω      9.00  68.00   1.00   30.00    --   17.14-132.00 -71.92   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166912000
_diffrn_orient_matrix_UB_12      0.0404958000
_diffrn_orient_matrix_UB_13      0.0223619000
_diffrn_orient_matrix_UB_21      -0.0525607000
_diffrn_orient_matrix_UB_22      -0.0022054000
_diffrn_orient_matrix_UB_23      -0.0282534000
_diffrn_orient_matrix_UB_31      -0.0200420000
_diffrn_orient_matrix_UB_32      -0.0337753000
_diffrn_orient_matrix_UB_33      0.0221793000
_diffrn_oxdiff_digest_frames     
;
01c6ce6cbe192590d287fffd25c051f9b60097249f9
;
_diffrn_oxdiff_digest_hkl        
;
018047237daf0c6227c879d8302ed72e681eac
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17539
_reflns_number_total             19635
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.486
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         19635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+6.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          
;
Five disordered CH2Cl2 in the unit cell were squeezed.
A solvent mask was calculated and 234 electrons were 
found in a volume of 1161Å^3 in 1 void. This is consistent with the presence of 5[CH2Cl2] per formula unit 
which account for 210.0 electrons.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.57428(2) 0.58056(2) 0.47778(2) 0.02258(4) Uani 1 1 d . . . . .
P1 P 0.56627(7) 0.48658(6) 0.36081(5) 0.02094(15) Uani 1 1 d . . . . .
N1 N 0.7301(2) 0.6457(3) 0.69933(18) 0.0288(6) Uani 1 1 d . . . . .
N2 N 0.6569(2) 0.5286(2) 0.74912(17) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.7500(3) 0.5819(3) 0.7569(2) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.6227(3) 0.6298(2) 0.65184(19) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.5747(3) 0.5585(2) 0.68485(19) 0.0223(6) Uani 1 1 d . . . . .
C4 C 0.8037(3) 0.7263(4) 0.6913(2) 0.0388(9) Uani 1 1 d . . . . .
C5 C 0.8925(4) 0.7028(5) 0.6603(3) 0.0511(13) Uani 1 1 d . . . . .
C6 C 0.9653(5) 0.7826(6) 0.6582(4) 0.078(2) Uani 1 1 d . . . . .
H6 H 1.026525 0.769965 0.638781 0.094 Uiso 1 1 calc R . . . .
C7 C 0.9477(7) 0.8773(6) 0.6838(4) 0.094(3) Uani 1 1 d . . . . .
H7 H 0.996543 0.928773 0.682124 0.113 Uiso 1 1 calc R . . . .
C8 C 0.8575(6) 0.8969(5) 0.7124(4) 0.0668(18) Uani 1 1 d . . . . .
H8 H 0.846114 0.962328 0.729034 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7823(4) 0.8227(4) 0.7175(3) 0.0471(11) Uani 1 1 d . . . . .
C10 C 0.9147(4) 0.5993(5) 0.6291(4) 0.0562(14) Uani 1 1 d . . . . .
H10 H 0.858037 0.553987 0.637396 0.067 Uiso 1 1 calc R . . . .
C11 C 1.0266(5) 0.5635(7) 0.6729(4) 0.082(2) Uani 1 1 d . . . . .
H11A H 1.084071 0.603000 0.662208 0.123 Uiso 1 1 calc GR . . . .
H11B H 1.032818 0.495017 0.655012 0.123 Uiso 1 1 calc GR . . . .
H11C H 1.033604 0.569859 0.729214 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.9011(4) 0.5949(5) 0.5388(3) 0.0542(13) Uani 1 1 d . . . . .
H12A H 0.831254 0.621230 0.513334 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.903657 0.527061 0.517741 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.959850 0.633629 0.529053 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6847(5) 0.8478(4) 0.7509(4) 0.0546(13) Uani 1 1 d . . . . .
H13 H 0.637500 0.787368 0.742849 0.066 Uiso 1 1 calc R . . . .
C14 C 0.7219(7) 0.8792(7) 0.8395(4) 0.090(3) Uani 1 1 d . . . . .
H14A H 0.761116 0.942539 0.848704 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.769710 0.830570 0.865844 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.658432 0.884601 0.860251 0.135 Uiso 1 1 calc GR . . . .
C15 C 0.6164(7) 0.9267(5) 0.7056(4) 0.0735(19) Uani 1 1 d . . . . .
H15A H 0.653219 0.990706 0.722988 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.544846 0.927355 0.715615 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.607973 0.911764 0.649451 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.6486(3) 0.4535(3) 0.8015(2) 0.0279(7) Uani 1 1 d . . . . .
C17 C 0.6482(3) 0.3527(3) 0.7725(2) 0.0355(8) Uani 1 1 d . . . . .
C18 C 0.6533(4) 0.2834(4) 0.8274(3) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.654388 0.216064 0.810907 0.051 Uiso 1 1 calc R . . . .
C19 C 0.6569(4) 0.3124(4) 0.9063(3) 0.0404(9) Uani 1 1 d . . . . .
H19 H 0.662796 0.264915 0.942380 0.048 Uiso 1 1 calc R . . . .
C20 C 0.6517(3) 0.4114(3) 0.9311(2) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.650912 0.429656 0.983581 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6476(3) 0.4854(3) 0.8795(2) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.6407(5) 0.3187(3) 0.6845(3) 0.0488(12) Uani 1 1 d . . . . .
H22 H 0.584825 0.359084 0.652249 0.059 Uiso 1 1 calc R . . . .
C23 C 0.7484(5) 0.3388(5) 0.6625(3) 0.0605(16) Uani 1 1 d . . . . .
H23A H 0.806754 0.303381 0.694839 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.766918 0.408805 0.671531 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.739207 0.316700 0.607232 0.091 Uiso 1 1 calc GR . . . .
C24 C 0.6004(7) 0.2093(4) 0.6601(3) 0.0688(19) Uani 1 1 d . . . . .
H24A H 0.575870 0.197893 0.602989 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.540136 0.195389 0.682186 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.659941 0.166574 0.679897 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.6435(3) 0.5927(3) 0.9097(2) 0.0332(8) Uani 1 1 d . . . . .
H25 H 0.642506 0.633408 0.865933 0.040 Uiso 1 1 calc R . . . .
C26 C 0.7458(4) 0.6252(4) 0.9786(3) 0.0439(10) Uani 1 1 d . . . . .
H26A H 0.745823 0.589119 1.023475 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.744038 0.695245 0.993647 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.811459 0.611675 0.961873 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.5386(4) 0.6126(4) 0.9373(3) 0.0505(12) Uani 1 1 d . . . . .
H27A H 0.474749 0.588734 0.895357 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.534018 0.682837 0.949982 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.541613 0.578749 0.983721 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.8575(3) 0.5732(4) 0.8166(2) 0.0386(9) Uani 1 1 d . . . . .
C29 C 0.8981(3) 0.4796(4) 0.8347(3) 0.0438(11) Uani 1 1 d . . . . .
H29 H 0.857786 0.421932 0.809573 0.053 Uiso 1 1 calc R . . . .
C30 C 0.9984(4) 0.4737(6) 0.8903(3) 0.0600(16) Uani 1 1 d . . . . .
H30 H 1.026464 0.411754 0.901938 0.072 Uiso 1 1 calc R . . . .
C31 C 1.0578(4) 0.5593(6) 0.9287(3) 0.0653(18) Uani 1 1 d . . . . .
H31 H 1.124953 0.554305 0.966523 0.078 Uiso 1 1 calc R . . . .
C32 C 1.0194(4) 0.6497(5) 0.9121(3) 0.0591(15) Uani 1 1 d . . . . .
H32 H 1.059785 0.706666 0.938854 0.071 Uiso 1 1 calc R . . . .
C33 C 0.9191(4) 0.6583(5) 0.8549(3) 0.0511(12) Uani 1 1 d . . . . .
H33 H 0.893710 0.720807 0.842397 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5805(3) 0.6795(2) 0.57887(19) 0.0231(6) Uani 1 1 d . . . . .
H34A H 0.628308 0.736694 0.579628 0.028 Uiso 1 1 calc R . . . .
H34B H 0.507014 0.702745 0.576646 0.028 Uiso 1 1 calc R . . . .
C35 C 0.6215(3) 0.5531(3) 0.2932(2) 0.0259(6) Uani 1 1 d . . . . .
C36 C 0.6278(5) 0.6566(3) 0.3036(3) 0.0473(12) Uani 1 1 d . . . . .
H36 H 0.601138 0.689878 0.343265 0.057 Uiso 1 1 calc R . . . .
C37 C 0.6731(6) 0.7106(4) 0.2559(3) 0.0649(18) Uani 1 1 d . . . . .
H37 H 0.672480 0.779725 0.261277 0.078 Uiso 1 1 calc R . . . .
C38 C 0.7189(5) 0.6626(4) 0.2006(3) 0.0543(14) Uani 1 1 d . . . . .
H38 H 0.750416 0.699186 0.169097 0.065 Uiso 1 1 calc R . . . .
C39 C 0.7183(4) 0.5592(4) 0.1915(3) 0.0442(10) Uani 1 1 d . . . . .
H39 H 0.750844 0.526430 0.154872 0.053 Uiso 1 1 calc R . . . .
C40 C 0.6687(3) 0.5049(3) 0.2378(2) 0.0346(8) Uani 1 1 d . . . . .
H40 H 0.667360 0.435700 0.231317 0.041 Uiso 1 1 calc R . . . .
C41 C 0.6402(3) 0.3720(3) 0.3691(2) 0.0237(6) Uani 1 1 d . . . . .
C42 C 0.6140(3) 0.2921(3) 0.3092(2) 0.0276(6) Uani 1 1 d . . . . .
H42 H 0.555935 0.296324 0.263832 0.033 Uiso 1 1 calc R . . . .
C43 C 0.6745(4) 0.2068(3) 0.3178(3) 0.0359(8) Uani 1 1 d . . . . .
H43 H 0.656917 0.153561 0.278439 0.043 Uiso 1 1 calc R . . . .
C44 C 0.7620(4) 0.2012(3) 0.3858(3) 0.0403(10) Uani 1 1 d . . . . .
H44 H 0.803732 0.144524 0.391339 0.048 Uiso 1 1 calc R . . . .
C45 C 0.7864(3) 0.2786(3) 0.4442(3) 0.0380(9) Uani 1 1 d . . . . .
H45 H 0.844298 0.273859 0.489551 0.046 Uiso 1 1 calc R . . . .
C46 C 0.7261(3) 0.3644(3) 0.4370(2) 0.0299(7) Uani 1 1 d . . . . .
H46 H 0.743257 0.416450 0.477459 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl 1.20787(9) 1.02710(7) 0.73200(7) 0.0398(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
Au1 Au1 3.1302(2) 2_666 ?
Au1 P1 2.2836(8) . ?
Au1 C34 2.099(3) . ?
P1 C3 1.809(3) 2_666 ?
P1 C35 1.816(4) . ?
P1 C41 1.811(3) . ?
N1 C1 1.358(5) . ?
N1 C2 1.384(4) . ?
N1 C4 1.460(5) . ?
N2 C1 1.333(5) . ?
N2 C3 1.402(4) . ?
N2 C16 1.449(5) . ?
C1 C28 1.483(5) . ?
C2 C3 1.377(5) . ?
C2 C34 1.470(5) . ?
C4 C5 1.392(6) . ?
C4 C9 1.394(7) . ?
C5 C6 1.414(8) . ?
C5 C10 1.510(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.356(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(7) . ?
C9 C13 1.520(7) . ?
C10 H10 0.9800 . ?
C10 C11 1.517(9) . ?
C10 C12 1.537(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.512(9) . ?
C13 C15 1.521(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.408(6) . ?
C16 C21 1.395(5) . ?
C17 C18 1.392(6) . ?
C17 C22 1.542(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(6) . ?
C21 C25 1.503(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.529(9) . ?
C22 C24 1.540(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.535(6) . ?
C25 C27 1.536(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.400(7) . ?
C28 C33 1.390(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.346(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.398(7) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.392(5) . ?
C35 C40 1.384(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(5) . ?
C41 C46 1.388(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.395(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.364(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(5) . ?
C46 H46 0.9300 . ?

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 Au1 89.85(2) . 2_666 ?
C34 Au1 Au1 94.62(9) . 2_666 ?
C34 Au1 P1 174.27(9) . . ?
C3 P1 Au1 109.28(11) 2_666 . ?
C3 P1 C35 111.74(15) 2_666 . ?
C3 P1 C41 101.97(15) 2_666 . ?
C35 P1 Au1 112.59(12) . . ?
C41 P1 Au1 116.20(11) . . ?
C41 P1 C35 104.58(16) . . ?
C1 N1 C2 109.5(3) . . ?
C1 N1 C4 126.9(3) . . ?
C2 N1 C4 123.3(3) . . ?
C1 N2 C3 109.0(3) . . ?
C1 N2 C16 122.6(3) . . ?
C3 N2 C16 128.4(3) . . ?
N1 C1 C28 125.3(4) . . ?
N2 C1 N1 108.0(3) . . ?
N2 C1 C28 126.7(4) . . ?
N1 C2 C34 122.4(3) . . ?
C3 C2 N1 106.3(3) . . ?
C3 C2 C34 131.2(3) . . ?
N2 C3 P1 132.0(3) . 2_666 ?
C2 C3 P1 120.7(2) . 2_666 ?
C2 C3 N2 107.0(3) . . ?
C5 C4 N1 118.7(4) . . ?
C5 C4 C9 123.6(4) . . ?
C9 C4 N1 117.6(4) . . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C10 124.3(4) . . ?
C6 C5 C10 119.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(6) . . ?
C9 C8 H8 118.7 . . ?
C4 C9 C13 123.3(4) . . ?
C8 C9 C4 115.9(5) . . ?
C8 C9 C13 120.8(5) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 113.0(6) . . ?
C5 C10 C12 109.6(5) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 111.6(4) . . ?
C12 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C15 110.5(5) . . ?
C14 C13 C9 111.6(5) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 111.5(5) . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.4(3) . . ?
C21 C16 N2 117.8(3) . . ?
C21 C16 C17 123.7(4) . . ?
C16 C17 C22 122.9(3) . . ?
C18 C17 C16 116.4(4) . . ?
C18 C17 C22 120.7(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 116.5(4) . . ?
C16 C21 C25 123.8(4) . . ?
C20 C21 C25 119.7(3) . . ?
C17 C22 H22 106.5 . . ?
C23 C22 C17 112.8(4) . . ?
C23 C22 H22 106.5 . . ?
C23 C22 C24 110.8(5) . . ?
C24 C22 C17 113.1(4) . . ?
C24 C22 H22 106.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 111.3(3) . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C27 109.3(4) . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C1 120.6(4) . . ?
C33 C28 C1 120.0(5) . . ?
C33 C28 C29 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 119.8(6) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
Au1 C34 H34A 109.6 . . ?
Au1 C34 H34B 109.6 . . ?
C2 C34 Au1 110.3(2) . . ?
C2 C34 H34A 109.6 . . ?
C2 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 P1 118.6(3) . . ?
C40 C35 P1 122.3(3) . . ?
C40 C35 C36 118.6(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.5(4) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 P1 122.3(3) . . ?
C46 C41 P1 118.2(3) . . ?
C46 C41 C42 119.5(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 119.6(4) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?

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
Au1 P1 C35 C36 -20.9(4) . . . . ?
Au1 P1 C35 C40 151.7(3) . . . . ?
Au1 P1 C41 C42 157.7(2) . . . . ?
Au1 P1 C41 C46 -22.8(3) . . . . ?
P1 C35 C36 C37 177.4(5) . . . . ?
P1 C35 C40 C39 -174.7(3) . . . . ?
P1 C41 C42 C43 178.7(3) . . . . ?
P1 C41 C46 C45 -178.3(3) . . . . ?
N1 C1 C28 C29 -136.3(4) . . . . ?
N1 C1 C28 C33 43.4(6) . . . . ?
N1 C2 C3 P1 -178.5(2) . . . 2_666 ?
N1 C2 C3 N2 -3.5(4) . . . . ?
N1 C2 C34 Au1 102.8(3) . . . . ?
N1 C4 C5 C6 -176.3(5) . . . . ?
N1 C4 C5 C10 4.0(7) . . . . ?
N1 C4 C9 C8 177.0(5) . . . . ?
N1 C4 C9 C13 -2.1(7) . . . . ?
N2 C1 C28 C29 42.5(6) . . . . ?
N2 C1 C28 C33 -137.7(4) . . . . ?
N2 C16 C17 C18 172.6(4) . . . . ?
N2 C16 C17 C22 -8.3(6) . . . . ?
N2 C16 C21 C20 -173.3(3) . . . . ?
N2 C16 C21 C25 6.1(5) . . . . ?
C1 N1 C2 C3 3.6(4) . . . . ?
C1 N1 C2 C34 -172.9(3) . . . . ?
C1 N1 C4 C5 77.6(5) . . . . ?
C1 N1 C4 C9 -100.7(5) . . . . ?
C1 N2 C3 P1 176.4(3) . . . 2_666 ?
C1 N2 C3 C2 2.2(4) . . . . ?
C1 N2 C16 C17 -104.4(4) . . . . ?
C1 N2 C16 C21 72.2(4) . . . . ?
C1 C28 C29 C30 179.8(4) . . . . ?
C1 C28 C33 C32 178.8(4) . . . . ?
C2 N1 C1 N2 -2.3(4) . . . . ?
C2 N1 C1 C28 176.8(4) . . . . ?
C2 N1 C4 C5 -109.1(5) . . . . ?
C2 N1 C4 C9 72.6(5) . . . . ?
C3 P1 C35 C36 102.5(4) 2_666 . . . ?
C3 P1 C35 C40 -84.9(3) 2_666 . . . ?
C3 P1 C41 C42 39.0(3) 2_666 . . . ?
C3 P1 C41 C46 -141.5(3) 2_666 . . . ?
C3 N2 C1 N1 0.0(4) . . . . ?
C3 N2 C1 C28 -179.0(4) . . . . ?
C3 N2 C16 C17 76.0(5) . . . . ?
C3 N2 C16 C21 -107.5(4) . . . . ?
C3 C2 C34 Au1 -72.7(4) . . . . ?
C4 N1 C1 N2 171.8(4) . . . . ?
C4 N1 C1 C28 -9.2(6) . . . . ?
C4 N1 C2 C3 -170.7(3) . . . . ?
C4 N1 C2 C34 12.8(5) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C4 C5 C10 C11 -120.9(6) . . . . ?
C4 C5 C10 C12 114.0(5) . . . . ?
C4 C9 C13 C14 109.9(6) . . . . ?
C4 C9 C13 C15 -125.5(6) . . . . ?
C5 C4 C9 C8 -1.2(8) . . . . ?
C5 C4 C9 C13 179.7(5) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
C6 C5 C10 C11 59.3(7) . . . . ?
C6 C5 C10 C12 -65.8(7) . . . . ?
C6 C7 C8 C9 0.9(12) . . . . ?
C7 C8 C9 C4 -0.2(10) . . . . ?
C7 C8 C9 C13 178.9(7) . . . . ?
C8 C9 C13 C14 -69.2(8) . . . . ?
C8 C9 C13 C15 55.5(7) . . . . ?
C9 C4 C5 C6 1.9(8) . . . . ?
C9 C4 C5 C10 -177.8(5) . . . . ?
C10 C5 C6 C7 178.6(7) . . . . ?
C16 N2 C1 N1 -179.7(3) . . . . ?
C16 N2 C1 C28 1.3(6) . . . . ?
C16 N2 C3 P1 -3.9(5) . . . 2_666 ?
C16 N2 C3 C2 -178.1(3) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C16 C17 C22 C23 73.9(5) . . . . ?
C16 C17 C22 C24 -159.4(5) . . . . ?
C16 C21 C25 C26 -119.2(4) . . . . ?
C16 C21 C25 C27 118.3(4) . . . . ?
C17 C16 C21 C20 3.1(5) . . . . ?
C17 C16 C21 C25 -177.5(4) . . . . ?
C17 C18 C19 C20 2.1(7) . . . . ?
C18 C17 C22 C23 -107.1(5) . . . . ?
C18 C17 C22 C24 19.6(7) . . . . ?
C18 C19 C20 C21 -2.8(6) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C19 C20 C21 C25 -179.2(4) . . . . ?
C20 C21 C25 C26 60.2(5) . . . . ?
C20 C21 C25 C27 -62.3(5) . . . . ?
C21 C16 C17 C18 -3.7(6) . . . . ?
C21 C16 C17 C22 175.4(4) . . . . ?
C22 C17 C18 C19 -178.1(4) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C29 C28 C33 C32 -1.4(7) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C28 1.8(8) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C34 C2 C3 P1 -2.4(5) . . . 2_666 ?
C34 C2 C3 N2 172.6(3) . . . . ?
C35 P1 C41 C42 -77.5(3) . . . . ?
C35 P1 C41 C46 102.0(3) . . . . ?
C35 C36 C37 C38 -4.1(10) . . . . ?
C36 C35 C40 C39 -2.1(6) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
C37 C38 C39 C40 1.4(8) . . . . ?
C38 C39 C40 C35 -0.9(7) . . . . ?
C40 C35 C36 C37 4.6(7) . . . . ?
C41 P1 C35 C36 -147.9(4) . . . . ?
C41 P1 C35 C40 24.7(3) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
C42 C43 C44 C45 1.2(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.267 0.000 -0.816 1161.0 233.9 '2.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-05-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# 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_compound_4a
_database_code_depnum_ccdc_archive 'CCDC 2121790'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;

# was merschel18_mo

_audit_creation_date             2020-04-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H51 N2 P'
_chemical_formula_sum            'C46 H51 N2 P'
_chemical_formula_weight         662.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H51N2P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.2225(4)
_cell_length_b                   18.7068(4)
_cell_length_c                   20.3020(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7680.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    33994
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.9070
_cell_measurement_theta_min      2.6950
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
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   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 2 0.0433
2 0 -2 0.0818
0 2 2 0.1115
0 -2 -2 0.1483
-2 2 2 0.0834
0 0 -2 0.0552
2 0 2 0.0522
-19 -14 -16 0.1157
-2 0 2 0.1041
-2 -2 2 0.1078
2 2 -2 0.0994
-26 -11 -4 0.1343
0 -2 2 0.1328
-2 2 -2 0.0970
2 -2 -2 0.1298

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0046 -0.0015 2.1697 0.0171 0.0313 -0.0669
2.1741 -0.0013 -2.1651 0.0398 -0.0811 0.0582
-0.0040 2.1663 2.1699 -0.0343 -0.0209 -0.1043
0.0040 -2.1663 -2.1699 0.0343 0.0209 0.1043
-2.1735 2.1690 2.1653 -0.0912 0.0289 -0.0955
0.0046 0.0015 -2.1697 -0.0171 -0.0313 0.0669
2.1650 -0.0042 2.1743 0.0740 -0.0185 -0.0757
-18.5707 -13.6843 -15.8313 -0.2870 0.5291 0.7985
-2.1741 0.0013 2.1651 -0.0398 0.0811 -0.0582
-2.1746 -2.1664 2.1649 0.0115 0.1332 -0.0208
2.1746 2.1664 -2.1649 -0.0115 -0.1332 0.0208
-25.5518 -11.1324 -3.7901 -0.4352 0.8012 0.4108
-0.0051 -2.1692 2.1695 0.0684 0.0834 -0.0295
-2.1644 2.1719 -2.1740 -0.1253 -0.0336 0.0383
2.1735 -2.1690 -2.1653 0.0912 -0.0289 0.0955

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            162835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.877
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  13.00   1.00   44.00    --  -17.08 -77.00 -60.00   55
  2  ω     -8.00  85.00   1.00   44.00    --   17.08  57.00-150.00   93
  3  ω     -4.00  88.00   1.00   44.00    --   17.08  38.00 120.00   92
  4  ω      3.00  88.00   1.00   44.00    --   17.08  38.00 -60.00   85
  5  ω    -59.00  50.00   1.00   44.00    --   17.08 -19.00 120.00  109
  6  ω      0.00  67.00   1.00   44.00    --   17.08-118.00 -69.97   67
  7  ω      0.00  67.00   1.00   44.00    --   17.08-118.00 113.80   67
  8  ω    -51.00  42.00   1.00   44.00    --   17.08 -57.00 -30.00   93
  9  ω     55.00  70.00   1.00   44.00    --   17.08-154.00-153.27   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261836000
_diffrn_orient_matrix_UB_12      -0.0237001000
_diffrn_orient_matrix_UB_13      0.0079034000
_diffrn_orient_matrix_UB_21      -0.0230048000
_diffrn_orient_matrix_UB_22      -0.0240505000
_diffrn_orient_matrix_UB_23      0.0143514000
_diffrn_orient_matrix_UB_31      -0.0039897000
_diffrn_orient_matrix_UB_32      -0.0172419000
_diffrn_orient_matrix_UB_33      -0.0308554000
_diffrn_oxdiff_digest_frames     
;
012bd8b2837bb5e2a7a4d47768f1240adf00676aff0
;
_diffrn_oxdiff_digest_hkl        
;
0123dbb7f06d5dc2e8c0e39f26e67b03830f38
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10265
_reflns_number_total             13820
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         13820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+3.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          'Hydrogen atoms were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.02315(2) 0.29884(2) 0.34247(2) 0.01515(7) Uani 1 1 d . . . . .
N1 N 0.09346(4) 0.18683(5) 0.28526(4) 0.01368(16) Uani 1 1 d . . . . .
N2 N 0.08283(5) 0.09585(5) 0.35091(4) 0.01483(17) Uani 1 1 d . . . . .
C1 C 0.10646(5) 0.11706(6) 0.29096(5) 0.01417(19) Uani 1 1 d . . . . .
C2 C 0.06097(5) 0.21346(6) 0.34167(5) 0.01464(19) Uani 1 1 d . . . . .
C3 C 0.05686(5) 0.15467(6) 0.38701(5) 0.01511(19) Uani 1 1 d . . . . .
C4 C 0.03558(6) 0.14921(7) 0.45025(6) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.13812(5) 0.07010(6) 0.24237(5) 0.0156(2) Uani 1 1 d . . . . .
C6 C 0.11643(6) -0.00060(6) 0.23492(6) 0.0208(2) Uani 1 1 d . . . . .
C7 C 0.14630(7) -0.04638(7) 0.18994(6) 0.0257(3) Uani 1 1 d . . . . .
C8 C 0.19866(7) -0.02292(7) 0.15179(6) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.22045(7) 0.04703(7) 0.15836(6) 0.0267(3) Uani 1 1 d . . . . .
C10 C 0.19085(6) 0.09350(7) 0.20298(6) 0.0210(2) Uani 1 1 d . . . . .
C11 C 0.10578(5) 0.22727(6) 0.22603(5) 0.01462(19) Uani 1 1 d . . . . .
C12 C 0.06318(6) 0.21662(6) 0.17277(5) 0.0165(2) Uani 1 1 d . . . . .
C13 C 0.07955(6) 0.25039(7) 0.11364(6) 0.0211(2) Uani 1 1 d . . . . .
C14 C 0.13543(7) 0.29278(7) 0.10883(6) 0.0248(3) Uani 1 1 d . . . . .
C15 C 0.17502(6) 0.30470(7) 0.16340(6) 0.0237(2) Uani 1 1 d . . . . .
C16 C 0.16065(6) 0.27287(6) 0.22400(6) 0.0183(2) Uani 1 1 d . . . . .
C17 C 0.00087(6) 0.17203(6) 0.17773(6) 0.0188(2) Uani 1 1 d . . . . .
C18 C 0.00115(7) 0.10921(7) 0.12959(7) 0.0270(3) Uani 1 1 d . . . . .
C19 C -0.06015(7) 0.21892(8) 0.16642(8) 0.0295(3) Uani 1 1 d . . . . .
C20 C 0.20276(6) 0.28856(7) 0.28431(7) 0.0231(2) Uani 1 1 d . . . . .
C21 C 0.27379(8) 0.26079(11) 0.27790(11) 0.0438(4) Uani 1 1 d . . . . .
C22 C 0.20407(8) 0.36854(8) 0.29876(7) 0.0291(3) Uani 1 1 d . . . . .
C23 C -0.05450(6) 0.27873(6) 0.38649(6) 0.0190(2) Uani 1 1 d . . . . .
C24 C -0.09825(7) 0.23045(8) 0.35809(7) 0.0308(3) Uani 1 1 d . . . . .
C25 C -0.15858(8) 0.21527(10) 0.38786(9) 0.0420(4) Uani 1 1 d . . . . .
C26 C -0.17627(7) 0.24776(10) 0.44637(8) 0.0382(4) Uani 1 1 d . . . . .
C27 C -0.13324(7) 0.29486(9) 0.47571(8) 0.0330(3) Uani 1 1 d . . . . .
C28 C -0.07293(6) 0.31075(7) 0.44589(7) 0.0254(3) Uani 1 1 d . . . . .
C29 C 0.06651(6) 0.34986(6) 0.40631(5) 0.0170(2) Uani 1 1 d . . . . .
C30 C 0.11491(6) 0.32106(7) 0.44759(6) 0.0202(2) Uani 1 1 d . . . . .
C31 C 0.14526(7) 0.36338(7) 0.49514(6) 0.0247(2) Uani 1 1 d . . . . .
C32 C 0.12751(7) 0.43453(7) 0.50228(6) 0.0264(3) Uani 1 1 d . . . . .
C33 C 0.08007(7) 0.46412(7) 0.46113(6) 0.0266(3) Uani 1 1 d . . . . .
C34 C 0.05033(7) 0.42217(7) 0.41302(6) 0.0223(2) Uani 1 1 d . . . . .
C35 C 0.09104(5) 0.02644(6) 0.37920(5) 0.01452(19) Uani 1 1 d . . . . .
C36 C 0.03658(6) -0.02008(6) 0.37999(5) 0.0165(2) Uani 1 1 d . . . . .
C37 C 0.04682(6) -0.08873(6) 0.40458(6) 0.0207(2) Uani 1 1 d . . . . .
C38 C 0.10821(7) -0.10933(6) 0.42800(6) 0.0232(2) Uani 1 1 d . . . . .
C39 C 0.16039(6) -0.06156(7) 0.42912(6) 0.0223(2) Uani 1 1 d . . . . .
C40 C 0.15265(6) 0.00797(6) 0.40527(6) 0.0178(2) Uani 1 1 d . . . . .
C41 C -0.03152(6) 0.00264(7) 0.35581(6) 0.0225(2) Uani 1 1 d . . . . .
C42 C -0.05570(8) -0.04216(11) 0.29738(8) 0.0393(4) Uani 1 1 d . . . . .
C43 C -0.08196(7) -0.00177(9) 0.41173(8) 0.0322(3) Uani 1 1 d . . . . .
C44 C 0.20853(6) 0.06192(7) 0.41098(7) 0.0241(2) Uani 1 1 d . . . . .
C45 C 0.22724(8) 0.07109(10) 0.48405(8) 0.0362(3) Uani 1 1 d . . . . .
C46 C 0.26922(7) 0.04151(9) 0.37038(7) 0.0293(3) Uani 1 1 d . . . . .
H13 H 0.0523(7) 0.2444(8) 0.0767(8) 0.022(4) Uiso 1 1 d . . . . .
H6 H 0.0791(8) -0.0188(9) 0.2607(8) 0.031(4) Uiso 1 1 d . . . . .
H10 H 0.2074(8) 0.1412(10) 0.2066(8) 0.032(4) Uiso 1 1 d . . . . .
H4A H 0.0357(8) 0.1037(9) 0.4728(8) 0.025(4) Uiso 1 1 d . . . . .
H30 H 0.1270(7) 0.2716(8) 0.4440(7) 0.018(3) Uiso 1 1 d . . . . .
H15 H 0.2127(8) 0.3364(9) 0.1601(7) 0.025(4) Uiso 1 1 d . . . . .
H19A H -0.0608(8) 0.2375(9) 0.1189(9) 0.032(4) Uiso 1 1 d . . . . .
H17 H -0.0021(7) 0.1517(8) 0.2221(7) 0.020(4) Uiso 1 1 d . . . . .
H4B H 0.0184(8) 0.1901(9) 0.4713(8) 0.026(4) Uiso 1 1 d . . . . .
H39 H 0.2022(9) -0.0737(9) 0.4473(8) 0.034(4) Uiso 1 1 d . . . . .
H37 H 0.0106(8) -0.1225(9) 0.4055(8) 0.030(4) Uiso 1 1 d . . . . .
H46A H 0.2889(9) -0.0032(10) 0.3870(9) 0.036(5) Uiso 1 1 d . . . . .
H41 H -0.0284(9) 0.0518(10) 0.3411(8) 0.033(4) Uiso 1 1 d . . . . .
H18A H 0.0398(9) 0.0781(9) 0.1355(8) 0.030(4) Uiso 1 1 d . . . . .
H9 H 0.2573(9) 0.0636(9) 0.1316(8) 0.034(4) Uiso 1 1 d . . . . .
H31 H 0.1785(9) 0.3420(9) 0.5231(8) 0.035(4) Uiso 1 1 d . . . . .
H44 H 0.1925(8) 0.1067(9) 0.3941(8) 0.028(4) Uiso 1 1 d . . . . .
H14 H 0.1465(8) 0.3144(9) 0.0670(8) 0.032(4) Uiso 1 1 d . . . . .
H18B H 0.0021(9) 0.1256(10) 0.0841(9) 0.036(5) Uiso 1 1 d . . . . .
H38 H 0.1141(8) -0.1563(9) 0.4443(8) 0.032(4) Uiso 1 1 d . . . . .
H7 H 0.1290(8) -0.0946(9) 0.1854(8) 0.029(4) Uiso 1 1 d . . . . .
H22A H 0.2267(9) 0.3954(10) 0.2637(9) 0.038(5) Uiso 1 1 d . . . . .
H22B H 0.2275(9) 0.3776(10) 0.3405(9) 0.040(5) Uiso 1 1 d . . . . .
H20 H 0.1822(9) 0.2635(10) 0.3219(8) 0.035(4) Uiso 1 1 d . . . . .
H46B H 0.3031(9) 0.0798(10) 0.3739(9) 0.039(5) Uiso 1 1 d . . . . .
H19B H -0.0610(8) 0.2580(10) 0.1984(9) 0.034(4) Uiso 1 1 d . . . . .
H34 H 0.0164(8) 0.4450(9) 0.3845(8) 0.030(4) Uiso 1 1 d . . . . .
H46C H 0.2581(9) 0.0328(10) 0.3236(9) 0.038(5) Uiso 1 1 d . . . . .
H28 H -0.0423(9) 0.3461(9) 0.4676(8) 0.034(4) Uiso 1 1 d . . . . .
H32 H 0.1485(9) 0.4650(10) 0.5361(9) 0.037(5) Uiso 1 1 d . . . . .
H27 H -0.1450(9) 0.3179(10) 0.5177(9) 0.041(5) Uiso 1 1 d . . . . .
H26 H -0.2176(10) 0.2372(11) 0.4670(9) 0.048(5) Uiso 1 1 d . . . . .
H33 H 0.0663(9) 0.5141(10) 0.4672(9) 0.038(5) Uiso 1 1 d . . . . .
H8 H 0.2209(9) -0.0543(9) 0.1209(8) 0.034(4) Uiso 1 1 d . . . . .
H18C H -0.0404(9) 0.0817(10) 0.1353(9) 0.037(5) Uiso 1 1 d . . . . .
H22C H 0.1584(9) 0.3875(9) 0.3027(8) 0.034(4) Uiso 1 1 d . . . . .
H19C H -0.1014(9) 0.1895(10) 0.1742(9) 0.037(5) Uiso 1 1 d . . . . .
H43A H -0.0665(10) 0.0261(11) 0.4501(10) 0.050(6) Uiso 1 1 d . . . . .
H45A H 0.1875(10) 0.0865(10) 0.5086(9) 0.043(5) Uiso 1 1 d . . . . .
H24 H -0.0868(9) 0.2066(10) 0.3175(9) 0.039(5) Uiso 1 1 d . . . . .
H42A H -0.0580(11) -0.0955(13) 0.3092(11) 0.059(6) Uiso 1 1 d . . . . .
H42B H -0.0288(10) -0.0373(11) 0.2576(11) 0.051(6) Uiso 1 1 d . . . . .
H43B H -0.0879(10) -0.0525(12) 0.4273(10) 0.053(6) Uiso 1 1 d . . . . .
H43C H -0.1261(10) 0.0178(11) 0.3969(10) 0.050(5) Uiso 1 1 d . . . . .
H42C H -0.1017(11) -0.0259(11) 0.2859(10) 0.055(6) Uiso 1 1 d . . . . .
H45B H 0.2480(10) 0.0236(12) 0.5031(10) 0.056(6) Uiso 1 1 d . . . . .
H21A H 0.2979(10) 0.2757(11) 0.3172(10) 0.051(6) Uiso 1 1 d . . . . .
H45C H 0.2605(11) 0.1099(12) 0.4879(10) 0.060(6) Uiso 1 1 d . . . . .
H21B H 0.2743(10) 0.2085(11) 0.2747(10) 0.049(6) Uiso 1 1 d . . . . .
H21C H 0.2947(11) 0.2818(12) 0.2366(11) 0.063(7) Uiso 1 1 d . . . . .
H25 H -0.1849(12) 0.1806(13) 0.3655(11) 0.069(7) Uiso 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
P1 C2 1.7710(11) . ?
P1 C23 1.8457(12) . ?
P1 C29 1.8329(12) . ?
N1 C1 1.3366(13) . ?
N1 C2 1.4113(13) . ?
N1 C11 1.4424(13) . ?
N2 C1 1.3664(13) . ?
N2 C3 1.4226(14) . ?
N2 C35 1.4294(14) . ?
C1 C5 1.4678(15) . ?
C2 C3 1.4366(15) . ?
C3 C4 1.3578(15) . ?
C4 H4A 0.967(16) . ?
C4 H4B 0.942(17) . ?
C5 C6 1.4015(16) . ?
C5 C10 1.4030(16) . ?
C6 C7 1.3898(17) . ?
C6 H6 0.979(17) . ?
C7 C8 1.383(2) . ?
C7 H7 0.972(17) . ?
C8 C9 1.387(2) . ?
C8 H8 0.970(17) . ?
C9 C10 1.3910(17) . ?
C9 H9 0.973(18) . ?
C10 H10 0.956(18) . ?
C11 C12 1.3968(15) . ?
C11 C16 1.4000(15) . ?
C12 C13 1.3963(16) . ?
C12 C17 1.5146(16) . ?
C13 C14 1.3839(19) . ?
C13 H13 0.937(15) . ?
C14 C15 1.3851(19) . ?
C14 H14 0.967(17) . ?
C15 C16 1.3974(16) . ?
C15 H15 0.968(16) . ?
C16 C20 1.5201(17) . ?
C17 C18 1.5286(17) . ?
C17 C19 1.5313(18) . ?
C17 H17 0.979(15) . ?
C18 H18A 0.983(17) . ?
C18 H18B 0.973(18) . ?
C18 H18C 0.992(19) . ?
C19 H19A 1.025(17) . ?
C19 H19B 0.977(18) . ?
C19 H19C 1.012(18) . ?
C20 C21 1.533(2) . ?
C20 C22 1.5248(19) . ?
C20 H20 0.988(17) . ?
C21 H21A 0.98(2) . ?
C21 H21B 0.98(2) . ?
C21 H21C 1.02(2) . ?
C22 H22A 0.984(18) . ?
C22 H22B 0.986(19) . ?
C22 H22C 0.993(18) . ?
C23 C24 1.3896(18) . ?
C23 C28 1.3971(17) . ?
C24 C25 1.391(2) . ?
C24 H24 0.966(19) . ?
C25 C26 1.381(2) . ?
C25 H25 0.95(2) . ?
C26 C27 1.374(2) . ?
C26 H26 0.96(2) . ?
C27 C28 1.3936(19) . ?
C27 H27 0.985(19) . ?
C28 H28 1.007(18) . ?
C29 C30 1.3966(16) . ?
C29 C34 1.3984(16) . ?
C30 C31 1.3913(17) . ?
C30 H30 0.959(15) . ?
C31 C32 1.3861(19) . ?
C31 H31 0.966(18) . ?
C32 C33 1.387(2) . ?
C32 H32 0.988(18) . ?
C33 C34 1.3899(18) . ?
C33 H33 0.983(18) . ?
C34 H34 0.994(17) . ?
C35 C36 1.4036(15) . ?
C35 C40 1.3972(16) . ?
C36 C37 1.3933(16) . ?
C36 C41 1.5227(17) . ?
C37 C38 1.3841(18) . ?
C37 H37 0.967(17) . ?
C38 C39 1.3828(19) . ?
C38 H38 0.947(17) . ?
C39 C40 1.3967(16) . ?
C39 H39 0.950(18) . ?
C40 C44 1.5195(17) . ?
C41 C42 1.5326(19) . ?
C41 C43 1.5284(19) . ?
C41 H41 0.969(18) . ?
C42 H42A 1.03(2) . ?
C42 H42B 0.98(2) . ?
C42 H42C 1.01(2) . ?
C43 H43A 0.99(2) . ?
C43 H43B 1.01(2) . ?
C43 H43C 1.01(2) . ?
C44 C45 1.541(2) . ?
C44 C46 1.5268(19) . ?
C44 H44 0.961(17) . ?
C45 H45A 0.99(2) . ?
C45 H45B 1.06(2) . ?
C45 H45C 0.99(2) . ?
C46 H46A 0.986(18) . ?
C46 H46B 0.994(19) . ?
C46 H46C 0.990(18) . ?

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
C2 P1 C23 100.84(5) . . ?
C2 P1 C29 105.63(5) . . ?
C29 P1 C23 99.83(5) . . ?
C1 N1 C2 111.47(9) . . ?
C1 N1 C11 123.39(9) . . ?
C2 N1 C11 124.89(9) . . ?
C1 N2 C3 111.32(9) . . ?
C1 N2 C35 125.52(9) . . ?
C3 N2 C35 122.57(9) . . ?
N1 C1 N2 106.97(9) . . ?
N1 C1 C5 127.74(9) . . ?
N2 C1 C5 125.27(9) . . ?
N1 C2 P1 121.79(8) . . ?
N1 C2 C3 106.06(9) . . ?
C3 C2 P1 131.27(8) . . ?
N2 C3 C2 103.92(9) . . ?
C4 C3 N2 123.09(10) . . ?
C4 C3 C2 132.98(10) . . ?
C3 C4 H4A 120.9(9) . . ?
C3 C4 H4B 119.0(10) . . ?
H4A C4 H4B 120.1(13) . . ?
C6 C5 C1 120.06(10) . . ?
C6 C5 C10 118.08(10) . . ?
C10 C5 C1 121.85(10) . . ?
C5 C6 H6 120.7(10) . . ?
C7 C6 C5 121.09(12) . . ?
C7 C6 H6 118.2(10) . . ?
C6 C7 H7 118.6(10) . . ?
C8 C7 C6 120.33(12) . . ?
C8 C7 H7 121.1(10) . . ?
C7 C8 C9 119.25(11) . . ?
C7 C8 H8 121.6(10) . . ?
C9 C8 H8 119.1(10) . . ?
C8 C9 C10 121.03(12) . . ?
C8 C9 H9 119.4(10) . . ?
C10 C9 H9 119.5(10) . . ?
C5 C10 H10 120.9(10) . . ?
C9 C10 C5 120.21(12) . . ?
C9 C10 H10 118.9(10) . . ?
C12 C11 N1 117.65(9) . . ?
C12 C11 C16 123.57(10) . . ?
C16 C11 N1 118.74(10) . . ?
C11 C12 C17 122.70(10) . . ?
C13 C12 C11 117.05(11) . . ?
C13 C12 C17 120.24(10) . . ?
C12 C13 H13 119.6(9) . . ?
C14 C13 C12 120.90(11) . . ?
C14 C13 H13 119.5(9) . . ?
C13 C14 C15 120.51(11) . . ?
C13 C14 H14 119.4(10) . . ?
C15 C14 H14 120.1(10) . . ?
C14 C15 C16 121.03(11) . . ?
C14 C15 H15 119.9(9) . . ?
C16 C15 H15 119.1(9) . . ?
C11 C16 C20 122.55(10) . . ?
C15 C16 C11 116.76(11) . . ?
C15 C16 C20 120.68(11) . . ?
C12 C17 C18 112.20(10) . . ?
C12 C17 C19 110.18(10) . . ?
C12 C17 H17 109.0(9) . . ?
C18 C17 C19 110.34(11) . . ?
C18 C17 H17 106.9(9) . . ?
C19 C17 H17 108.1(9) . . ?
C17 C18 H18A 112.3(10) . . ?
C17 C18 H18B 111.3(11) . . ?
C17 C18 H18C 108.7(10) . . ?
H18A C18 H18B 106.7(14) . . ?
H18A C18 H18C 110.6(14) . . ?
H18B C18 H18C 107.0(15) . . ?
C17 C19 H19A 110.2(9) . . ?
C17 C19 H19B 110.1(10) . . ?
C17 C19 H19C 109.2(10) . . ?
H19A C19 H19B 111.7(14) . . ?
H19A C19 H19C 108.8(14) . . ?
H19B C19 H19C 106.7(14) . . ?
C16 C20 C21 113.02(12) . . ?
C16 C20 C22 110.74(11) . . ?
C16 C20 H20 107.2(10) . . ?
C21 C20 H20 107.4(10) . . ?
C22 C20 C21 109.43(12) . . ?
C22 C20 H20 108.9(10) . . ?
C20 C21 H21A 107.5(12) . . ?
C20 C21 H21B 110.7(12) . . ?
C20 C21 H21C 109.1(13) . . ?
H21A C21 H21B 109.6(17) . . ?
H21A C21 H21C 110.9(17) . . ?
H21B C21 H21C 109.1(17) . . ?
C20 C22 H22A 111.7(11) . . ?
C20 C22 H22B 110.0(11) . . ?
C20 C22 H22C 110.5(10) . . ?
H22A C22 H22B 108.0(15) . . ?
H22A C22 H22C 107.9(14) . . ?
H22B C22 H22C 108.5(15) . . ?
C24 C23 P1 118.24(10) . . ?
C24 C23 C28 117.84(12) . . ?
C28 C23 P1 123.89(10) . . ?
C23 C24 C25 120.71(14) . . ?
C23 C24 H24 120.1(11) . . ?
C25 C24 H24 119.2(11) . . ?
C24 C25 H25 114.9(14) . . ?
C26 C25 C24 120.74(15) . . ?
C26 C25 H25 124.3(14) . . ?
C25 C26 H26 120.9(12) . . ?
C27 C26 C25 119.39(14) . . ?
C27 C26 H26 119.7(12) . . ?
C26 C27 C28 120.17(14) . . ?
C26 C27 H27 120.1(11) . . ?
C28 C27 H27 119.7(11) . . ?
C23 C28 H28 119.6(10) . . ?
C27 C28 C23 121.13(13) . . ?
C27 C28 H28 119.2(10) . . ?
C30 C29 P1 123.97(9) . . ?
C30 C29 C34 118.61(11) . . ?
C34 C29 P1 117.42(9) . . ?
C29 C30 H30 120.3(9) . . ?
C31 C30 C29 120.40(12) . . ?
C31 C30 H30 119.3(9) . . ?
C30 C31 H31 118.6(10) . . ?
C32 C31 C30 120.31(12) . . ?
C32 C31 H31 121.1(10) . . ?
C31 C32 C33 119.95(12) . . ?
C31 C32 H32 121.0(10) . . ?
C33 C32 H32 119.0(10) . . ?
C32 C33 C34 119.81(12) . . ?
C32 C33 H33 120.0(10) . . ?
C34 C33 H33 120.2(11) . . ?
C29 C34 H34 121.4(10) . . ?
C33 C34 C29 120.88(12) . . ?
C33 C34 H34 117.7(10) . . ?
C36 C35 N2 118.47(10) . . ?
C40 C35 N2 118.71(10) . . ?
C40 C35 C36 122.82(10) . . ?
C35 C36 C41 122.20(10) . . ?
C37 C36 C35 117.33(11) . . ?
C37 C36 C41 120.48(10) . . ?
C36 C37 H37 119.8(10) . . ?
C38 C37 C36 120.86(11) . . ?
C38 C37 H37 119.3(10) . . ?
C37 C38 H38 119.4(10) . . ?
C39 C38 C37 120.67(11) . . ?
C39 C38 H38 119.9(10) . . ?
C38 C39 C40 120.71(11) . . ?
C38 C39 H39 122.1(11) . . ?
C40 C39 H39 117.1(11) . . ?
C35 C40 C44 121.86(10) . . ?
C39 C40 C35 117.48(11) . . ?
C39 C40 C44 120.59(11) . . ?
C36 C41 C42 112.67(12) . . ?
C36 C41 C43 110.43(10) . . ?
C36 C41 H41 107.8(10) . . ?
C42 C41 H41 107.5(10) . . ?
C43 C41 C42 109.42(11) . . ?
C43 C41 H41 108.9(10) . . ?
C41 C42 H42A 111.4(12) . . ?
C41 C42 H42B 114.3(12) . . ?
C41 C42 H42C 108.0(12) . . ?
H42A C42 H42B 107.9(17) . . ?
H42A C42 H42C 107.8(17) . . ?
H42B C42 H42C 107.2(16) . . ?
C41 C43 H43A 110.2(12) . . ?
C41 C43 H43B 111.3(12) . . ?
C41 C43 H43C 110.4(11) . . ?
H43A C43 H43B 106.7(16) . . ?
H43A C43 H43C 108.9(16) . . ?
H43B C43 H43C 109.3(17) . . ?
C40 C44 C45 109.27(11) . . ?
C40 C44 C46 112.99(11) . . ?
C40 C44 H44 107.5(10) . . ?
C45 C44 H44 109.2(10) . . ?
C46 C44 C45 110.50(11) . . ?
C46 C44 H44 107.3(10) . . ?
C44 C45 H45A 108.6(11) . . ?
C44 C45 H45B 110.9(11) . . ?
C44 C45 H45C 108.8(12) . . ?
H45A C45 H45B 112.5(16) . . ?
H45A C45 H45C 107.4(16) . . ?
H45B C45 H45C 108.4(17) . . ?
C44 C46 H46A 110.6(10) . . ?
C44 C46 H46B 109.6(11) . . ?
C44 C46 H46C 112.2(11) . . ?
H46A C46 H46B 107.9(14) . . ?
H46A C46 H46C 106.2(15) . . ?
H46B C46 H46C 110.1(14) . . ?

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
P1 C2 C3 N2 164.50(9) . . . . ?
P1 C2 C3 C4 -16.5(2) . . . . ?
P1 C23 C24 C25 -177.63(13) . . . . ?
P1 C23 C28 C27 178.02(11) . . . . ?
P1 C29 C30 C31 -179.65(9) . . . . ?
P1 C29 C34 C33 178.72(10) . . . . ?
N1 C1 C5 C6 -142.66(12) . . . . ?
N1 C1 C5 C10 38.22(17) . . . . ?
N1 C2 C3 N2 -4.65(11) . . . . ?
N1 C2 C3 C4 174.38(13) . . . . ?
N1 C11 C12 C13 -173.58(10) . . . . ?
N1 C11 C12 C17 7.69(15) . . . . ?
N1 C11 C16 C15 172.94(10) . . . . ?
N1 C11 C16 C20 -7.83(16) . . . . ?
N2 C1 C5 C6 35.35(16) . . . . ?
N2 C1 C5 C10 -143.78(11) . . . . ?
N2 C35 C36 C37 176.61(10) . . . . ?
N2 C35 C36 C41 -3.96(15) . . . . ?
N2 C35 C40 C39 -176.37(10) . . . . ?
N2 C35 C40 C44 6.66(16) . . . . ?
C1 N1 C2 P1 -167.47(8) . . . . ?
C1 N1 C2 C3 2.95(12) . . . . ?
C1 N1 C11 C12 73.80(14) . . . . ?
C1 N1 C11 C16 -103.99(12) . . . . ?
C1 N2 C3 C2 5.05(12) . . . . ?
C1 N2 C3 C4 -174.10(11) . . . . ?
C1 N2 C35 C36 -105.21(13) . . . . ?
C1 N2 C35 C40 75.25(14) . . . . ?
C1 C5 C6 C7 -179.03(11) . . . . ?
C1 C5 C10 C9 178.75(11) . . . . ?
C2 P1 C23 C24 -62.17(11) . . . . ?
C2 P1 C23 C28 119.77(11) . . . . ?
C2 P1 C29 C30 -5.01(11) . . . . ?
C2 P1 C29 C34 174.12(9) . . . . ?
C2 N1 C1 N2 0.18(12) . . . . ?
C2 N1 C1 C5 178.48(10) . . . . ?
C2 N1 C11 C12 -99.99(12) . . . . ?
C2 N1 C11 C16 82.22(13) . . . . ?
C3 N2 C1 N1 -3.38(12) . . . . ?
C3 N2 C1 C5 178.27(10) . . . . ?
C3 N2 C35 C36 84.37(13) . . . . ?
C3 N2 C35 C40 -95.18(13) . . . . ?
C5 C6 C7 C8 0.47(19) . . . . ?
C6 C5 C10 C9 -0.40(18) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C8 C9 C10 C5 0.1(2) . . . . ?
C10 C5 C6 C7 0.13(18) . . . . ?
C11 N1 C1 N2 -174.35(9) . . . . ?
C11 N1 C1 C5 3.95(17) . . . . ?
C11 N1 C2 P1 6.96(15) . . . . ?
C11 N1 C2 C3 177.38(10) . . . . ?
C11 C12 C13 C14 -0.42(17) . . . . ?
C11 C12 C17 C18 -120.75(12) . . . . ?
C11 C12 C17 C19 115.90(12) . . . . ?
C11 C16 C20 C21 115.02(14) . . . . ?
C11 C16 C20 C22 -121.79(12) . . . . ?
C12 C11 C16 C15 -4.71(17) . . . . ?
C12 C11 C16 C20 174.53(11) . . . . ?
C12 C13 C14 C15 -2.40(19) . . . . ?
C13 C12 C17 C18 60.57(14) . . . . ?
C13 C12 C17 C19 -62.79(14) . . . . ?
C13 C14 C15 C16 1.73(19) . . . . ?
C14 C15 C16 C11 1.70(18) . . . . ?
C14 C15 C16 C20 -177.56(11) . . . . ?
C15 C16 C20 C21 -65.77(17) . . . . ?
C15 C16 C20 C22 57.42(15) . . . . ?
C16 C11 C12 C13 4.09(16) . . . . ?
C16 C11 C12 C17 -174.64(11) . . . . ?
C17 C12 C13 C14 178.34(11) . . . . ?
C23 P1 C2 N1 137.77(9) . . . . ?
C23 P1 C2 C3 -29.95(12) . . . . ?
C23 P1 C29 C30 99.27(10) . . . . ?
C23 P1 C29 C34 -81.60(10) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C23 C28 C27 -0.04(19) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 1.3(2) . . . . ?
C26 C27 C28 C23 -0.9(2) . . . . ?
C28 C23 C24 C25 0.5(2) . . . . ?
C29 P1 C2 N1 -118.70(9) . . . . ?
C29 P1 C2 C3 73.59(12) . . . . ?
C29 P1 C23 C24 -170.32(11) . . . . ?
C29 P1 C23 C28 11.62(11) . . . . ?
C29 C30 C31 C32 0.35(19) . . . . ?
C30 C29 C34 C33 -2.11(18) . . . . ?
C30 C31 C32 C33 -1.1(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C29 1.4(2) . . . . ?
C34 C29 C30 C31 1.24(17) . . . . ?
C35 N2 C1 N1 -174.72(10) . . . . ?
C35 N2 C1 C5 6.93(17) . . . . ?
C35 N2 C3 C2 176.70(10) . . . . ?
C35 N2 C3 C4 -2.46(17) . . . . ?
C35 C36 C37 C38 0.87(17) . . . . ?
C35 C36 C41 C42 118.71(13) . . . . ?
C35 C36 C41 C43 -118.60(12) . . . . ?
C35 C40 C44 C45 118.46(13) . . . . ?
C35 C40 C44 C46 -118.08(13) . . . . ?
C36 C35 C40 C39 4.10(16) . . . . ?
C36 C35 C40 C44 -172.87(11) . . . . ?
C36 C37 C38 C39 1.72(19) . . . . ?
C37 C36 C41 C42 -61.88(15) . . . . ?
C37 C36 C41 C43 60.81(15) . . . . ?
C37 C38 C39 C40 -1.47(19) . . . . ?
C38 C39 C40 C35 -1.36(17) . . . . ?
C38 C39 C40 C44 175.65(11) . . . . ?
C39 C40 C44 C45 -58.42(15) . . . . ?
C39 C40 C44 C46 65.04(16) . . . . ?
C40 C35 C36 C37 -3.86(16) . . . . ?
C40 C35 C36 C41 175.57(11) . . . . ?
C41 C36 C37 C38 -178.57(11) . . . . ?

_olex2_date_sample_data_collection 2020-04-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.954
