# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_exp_2266
_database_code_depnum_ccdc_archive 'CCDC 1867485'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H105 N3 P3'
_chemical_formula_sum            'C69 H105 N3 P3'
_chemical_formula_weight         1069.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5093(2)
_cell_length_b                   27.8801(5)
_cell_length_c                   24.3205(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.661(2)
_cell_angle_gamma                90
_cell_volume                     6390.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7968
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7780
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22489
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.457
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -24.00   1.00    9.00    --  -41.14 -38.00-180.00   84
  2  ω    -63.00  26.00   1.00    9.00    --  -41.14  57.00   0.00   89
  3  ω    101.00 128.00   1.00    9.00    --   41.14 178.00-150.00   27
  4  ω     94.00 178.00   1.00   20.00    --  106.40 125.00  60.00   84
  5  ω     67.00 121.00   1.00   20.00    --  106.40-125.00  60.00   54
  6  ω     37.00 119.00   1.00   20.00    --  106.40 -45.00 -90.00   82
  7  ω     94.00 178.00   1.00   20.00    --  106.40  45.00  60.00   84
  8  ω     96.00 178.00   1.00   20.00    --  106.40 125.00   0.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0384200000
_diffrn_orient_matrix_UB_12      0.0328985000
_diffrn_orient_matrix_UB_13      0.0466945000
_diffrn_orient_matrix_UB_21      -0.0147393000
_diffrn_orient_matrix_UB_22      -0.0442689000
_diffrn_orient_matrix_UB_23      0.0367103000
_diffrn_orient_matrix_UB_31      0.1581143000
_diffrn_orient_matrix_UB_32      0.0038002000
_diffrn_orient_matrix_UB_33      0.0236158000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10115
_reflns_number_total             12246
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         1.695
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.106
_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)+(0.1292P)²+33.0737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3140
_refine_ls_wR_factor_ref         0.3215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C47(H47), C65(H65), C23(H23), C44(H44), C68(H68)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C29(H29A,H29B), C31(H31A,H31B), C55(H55A,H55B), C52(H52A,
 H52B), C57(H57A,H57B), C13(H13A,H13B), C15(H15A,H15B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C41(H41), C19(H19), C62(H62), C40(H40), C20(H20), C39(H39),
 C60(H60), C61(H61)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C49(H49A,H49B,
 H49C), C48(H48A,H48B,H48C), C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C46(H46A,
 H46B,H46C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C64(H64A,H64B,
 H64C), C66(H66A,H66B,H66C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C69(H69A,H69B,H69C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C),
 C67(H67A,H67B,H67C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63130(14) 0.62043(4) 0.68956(5) 0.0234(3) Uani 1 1 d . . . . .
P2 P 0.63716(14) 0.70137(4) 0.62769(5) 0.0239(3) Uani 1 1 d . . . . .
P3 P 0.85494(15) 0.61968(5) 0.73715(5) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.7093(4) 0.62991(14) 0.52347(16) 0.0237(8) Uani 1 1 d . . . . .
N1 N 0.5088(4) 0.75891(14) 0.73401(17) 0.0227(8) Uani 1 1 d . . . . .
N3 N 0.9494(5) 0.52647(15) 0.85934(18) 0.0287(9) Uani 1 1 d . . . . .
C1 C 0.6762(5) 0.63869(17) 0.62102(19) 0.0210(9) Uani 1 1 d . . . . .
C30 C 0.7751(6) 0.56207(17) 0.5794(2) 0.0257(10) Uani 1 1 d . . . . .
C18 C 0.9069(6) 0.62340(19) 0.9611(2) 0.0311(12) Uani 1 1 d . . . . .
H18 H 0.9584 0.6485 0.9791 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8877(6) 0.55760(18) 0.8967(2) 0.0268(10) Uani 1 1 d . . . . .
C3 C 0.5939(5) 0.68510(17) 0.69476(19) 0.0224(9) Uani 1 1 d . . . . .
C6 C 0.9406(6) 0.53406(18) 0.8033(2) 0.0280(11) Uani 1 1 d . . . . .
C7 C 1.0381(6) 0.48438(19) 0.8797(2) 0.0307(11) Uani 1 1 d . . . . .
C37 C 0.6275(6) 0.67121(17) 0.50300(19) 0.0248(10) Uani 1 1 d . . . . .
C58 C 0.5659(6) 0.79184(17) 0.6972(2) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.7119(5) 0.61285(17) 0.5773(2) 0.0222(9) Uani 1 1 d . . . . .
C4 C 0.5291(5) 0.71003(17) 0.7330(2) 0.0232(10) Uani 1 1 d . . . . .
C17 C 0.9667(6) 0.59712(19) 0.9210(2) 0.0299(11) Uani 1 1 d . . . . .
C33 C 0.7566(6) 0.54810(18) 0.5177(2) 0.0292(11) Uani 1 1 d . . . . .
H33A H 0.8311 0.5262 0.5104 0.035 Uiso 1 1 calc R . . . .
H33B H 0.6656 0.5325 0.5074 0.035 Uiso 1 1 calc R . . . .
C38 C 0.4794(6) 0.6678(2) 0.4911(2) 0.0293(11) Uani 1 1 d . . . . .
C53 C 0.4566(7) 0.68665(19) 0.7782(2) 0.0333(12) Uani 1 1 d . . . . .
C34 C 0.9180(6) 0.6060(2) 0.4750(2) 0.0343(12) Uani 1 1 d . . . . .
H34A H 0.9179 0.6335 0.4511 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.9569 0.5790 0.4578 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.9746 0.6127 0.5098 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.7645(6) 0.59463(18) 0.4848(2) 0.0267(10) Uani 1 1 d . . . . .
C63 C 0.7097(6) 0.80523(19) 0.7061(2) 0.0312(11) Uani 1 1 d . . . . .
C36 C 0.6737(6) 0.5929(2) 0.4286(2) 0.0329(12) Uani 1 1 d . . . . .
H36A H 0.5778 0.5850 0.4334 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.7103 0.5689 0.4059 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.6755 0.6236 0.4109 0.049 Uiso 1 1 calc GR . . . .
C51 C 0.4441(6) 0.77668(19) 0.7832(2) 0.0280(11) Uani 1 1 d . . . . .
C42 C 0.6967(6) 0.71505(19) 0.4955(2) 0.0301(11) Uani 1 1 d . . . . .
C32 C 0.5410(7) 0.5211(2) 0.5992(2) 0.0413(14) Uani 1 1 d . . . . .
H32A H 0.5204 0.5078 0.5626 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.4964 0.5519 0.6002 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.5054 0.5001 0.6254 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.4750(6) 0.81013(19) 0.6509(2) 0.0324(12) Uani 1 1 d . . . . .
C41 C 0.6140(7) 0.7541(2) 0.4747(2) 0.0388(14) Uani 1 1 d . . . . .
H41 H 0.6582 0.7830 0.4687 0.047 Uiso 1 1 calc R . . . .
C29 C 0.9335(6) 0.5662(2) 0.6052(2) 0.0314(12) Uani 1 1 d . . . . .
H29A H 0.9716 0.5955 0.5916 0.038 Uiso 1 1 calc R . . . .
H29B H 0.9367 0.5695 0.6450 0.038 Uiso 1 1 calc R . . . .
C26 C 1.1061(6) 0.61366(19) 0.9043(2) 0.0335(12) Uani 1 1 d . . . . .
H26 H 1.1373 0.5896 0.8792 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7746(7) 0.6132(2) 0.9744(2) 0.0407(14) Uani 1 1 d . . . . .
H19 H 0.7378 0.6311 1.0015 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6996(6) 0.52660(18) 0.6139(2) 0.0307(11) Uani 1 1 d . . . . .
H31A H 0.7426 0.4953 0.6110 0.037 Uiso 1 1 calc R . . . .
H31B H 0.7186 0.5363 0.6525 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7496(6) 0.5478(2) 0.9089(2) 0.0332(12) Uani 1 1 d . . . . .
C47 C 0.3969(6) 0.6225(2) 0.5008(3) 0.0353(12) Uani 1 1 d . . . . .
H47 H 0.4653 0.5966 0.5103 0.042 Uiso 1 1 calc R . . . .
C65 C 0.8161(6) 0.7857(2) 0.7521(2) 0.0346(12) Uani 1 1 d . . . . .
H65 H 0.7651 0.7646 0.7749 0.042 Uiso 1 1 calc R . . . .
C55 C 0.3380(7) 0.6523(2) 0.7526(3) 0.0484(18) Uani 1 1 d . . . . .
H55A H 0.3819 0.6238 0.7396 0.058 Uiso 1 1 calc R . . . .
H55B H 0.2834 0.6424 0.7816 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6585(7) 0.5082(2) 0.8795(3) 0.0400(13) Uani 1 1 d . . . . .
H23 H 0.7196 0.4881 0.8597 0.048 Uiso 1 1 calc R . . . .
C49 C 0.5510(7) 0.8040(2) 0.8239(2) 0.0381(13) Uani 1 1 d . . . . .
H49A H 0.6297 0.7834 0.8366 0.057 Uiso 1 1 calc GR . . . .
H49B H 0.5062 0.8142 0.8550 0.057 Uiso 1 1 calc GR . . . .
H49C H 0.5843 0.8315 0.8058 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.8747(6) 0.57059(19) 0.7737(2) 0.0310(11) Uani 1 1 d . . . . .
C9 C 1.0171(7) 0.4935(2) 0.7766(2) 0.0363(13) Uani 1 1 d . . . . .
C48 C 0.3126(6) 0.6295(2) 0.5495(3) 0.0393(13) Uani 1 1 d . . . . .
H48A H 0.3764 0.6371 0.5824 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.2623 0.6005 0.5555 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.2460 0.6552 0.5414 0.059 Uiso 1 1 calc GR . . . .
C62 C 0.7590(8) 0.8382(2) 0.6696(3) 0.0413(14) Uani 1 1 d . . . . .
H62 H 0.8536 0.8477 0.6754 0.050 Uiso 1 1 calc R . . . .
C40 C 0.4704(8) 0.7508(2) 0.4629(3) 0.0448(16) Uani 1 1 d . . . . .
H40 H 0.4173 0.7774 0.4496 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6961(7) 0.5765(2) 0.9476(3) 0.0401(14) Uani 1 1 d . . . . .
H20 H 0.6048 0.5708 0.9558 0.048 Uiso 1 1 calc R . . . .
C39 C 0.4041(7) 0.7080(2) 0.4707(2) 0.0378(13) Uani 1 1 d . . . . .
H39 H 0.3060 0.7059 0.4620 0.045 Uiso 1 1 calc R . . . .
C60 C 0.5312(8) 0.8425(2) 0.6163(3) 0.0451(16) Uani 1 1 d . . . . .
H60 H 0.4728 0.8550 0.5860 0.054 Uiso 1 1 calc R . . . .
C28 C 1.0306(7) 0.5252(2) 0.5940(3) 0.0413(14) Uani 1 1 d . . . . .
H28A H 1.0425 0.5250 0.5554 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.9894 0.4953 0.6035 0.062 Uiso 1 1 calc GR . . . .
H28C H 1.1213 0.5293 0.6161 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.9641(7) 0.4528(2) 0.9187(3) 0.0446(15) Uani 1 1 d . . . . .
H11A H 0.9396 0.4719 0.9489 0.067 Uiso 1 1 calc GR . . . .
H11B H 1.0269 0.4275 0.9331 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.8796 0.4393 0.8987 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.3960(7) 0.7293(2) 0.8078(2) 0.0348(12) Uani 1 1 d . . . . .
H52A H 0.4296 0.7281 0.8472 0.042 Uiso 1 1 calc R . . . .
H52B H 0.2932 0.7277 0.8029 0.042 Uiso 1 1 calc R . . . .
C44 C 0.8552(7) 0.7216(2) 0.5102(2) 0.0374(13) Uani 1 1 d . . . . .
H44 H 0.8965 0.6915 0.5258 0.045 Uiso 1 1 calc R . . . .
C57 C 0.5628(8) 0.6567(2) 0.8189(3) 0.0484(18) Uani 1 1 d . . . . .
H57A H 0.5125 0.6446 0.8482 0.058 Uiso 1 1 calc R . . . .
H57B H 0.5923 0.6292 0.7988 0.058 Uiso 1 1 calc R . . . .
C46 C 0.2952(7) 0.6069(3) 0.4494(3) 0.0516(17) Uani 1 1 d . . . . .
H46A H 0.2217 0.6305 0.4414 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.2535 0.5766 0.4565 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.3468 0.6039 0.4182 0.077 Uiso 1 1 calc GR . . . .
C61 C 0.6711(9) 0.8565(2) 0.6258(3) 0.0520(18) Uani 1 1 d . . . . .
H61 H 0.7058 0.8785 0.6022 0.062 Uiso 1 1 calc R . . . .
C25 C 1.2239(8) 0.6191(2) 0.9543(3) 0.0484(16) Uani 1 1 d . . . . .
H25A H 1.2014 0.6454 0.9770 0.073 Uiso 1 1 calc GR . . . .
H25B H 1.3130 0.6251 0.9410 0.073 Uiso 1 1 calc GR . . . .
H25C H 1.2306 0.5901 0.9757 0.073 Uiso 1 1 calc GR . . . .
C27 C 1.0876(7) 0.6619(2) 0.8727(2) 0.0385(13) Uani 1 1 d . . . . .
H27A H 1.0184 0.6582 0.8404 0.058 Uiso 1 1 calc GR . . . .
H27B H 1.1766 0.6714 0.8615 0.058 Uiso 1 1 calc GR . . . .
H27C H 1.0562 0.6860 0.8964 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.5424(7) 0.5290(2) 0.8371(3) 0.0504(17) Uani 1 1 d . . . . .
H24A H 0.4865 0.5513 0.8551 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.4827 0.5036 0.8208 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.5847 0.5453 0.8086 0.076 Uiso 1 1 calc GR . . . .
C50 C 0.3192(7) 0.8100(2) 0.7676(3) 0.0387(13) Uani 1 1 d . . . . .
H50A H 0.3513 0.8388 0.7516 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.2771 0.8179 0.8002 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.2502 0.7944 0.7412 0.058 Uiso 1 1 calc GR . . . .
C68 C 0.3229(7) 0.7941(2) 0.6364(3) 0.0419(15) Uani 1 1 d . . . . .
H68 H 0.2983 0.7731 0.6660 0.050 Uiso 1 1 calc R . . . .
C10 C 1.1816(6) 0.4983(2) 0.9109(3) 0.0395(13) Uani 1 1 d . . . . .
H10A H 1.2327 0.5173 0.8873 0.059 Uiso 1 1 calc GR . . . .
H10B H 1.2349 0.4698 0.9220 0.059 Uiso 1 1 calc GR . . . .
H10C H 1.1679 0.5166 0.9433 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.9230(8) 0.7343(2) 0.4587(3) 0.0490(17) Uani 1 1 d . . . . .
H43A H 0.8939 0.7115 0.4299 0.073 Uiso 1 1 calc GR . . . .
H43B H 1.0245 0.7336 0.4676 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.8934 0.7659 0.4463 0.073 Uiso 1 1 calc GR . . . .
C13 C 1.1511(7) 0.5150(3) 0.7567(3) 0.0468(16) Uani 1 1 d . . . . .
H13A H 1.1221 0.5403 0.7302 0.056 Uiso 1 1 calc R . . . .
H13B H 1.2085 0.5297 0.7882 0.056 Uiso 1 1 calc R . . . .
C64 C 0.8883(7) 0.8250(3) 0.7902(3) 0.0509(17) Uani 1 1 d . . . . .
H64A H 0.9452 0.8448 0.7695 0.076 Uiso 1 1 calc GR . . . .
H64B H 0.9476 0.8105 0.8207 0.076 Uiso 1 1 calc GR . . . .
H64C H 0.8172 0.8443 0.8040 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.9228(8) 0.4700(2) 0.7282(2) 0.0454(16) Uani 1 1 d . . . . .
H15A H 0.9138 0.4920 0.6970 0.054 Uiso 1 1 calc R . . . .
H15B H 0.9713 0.4416 0.7172 0.054 Uiso 1 1 calc R . . . .
C66 C 0.9301(6) 0.7553(2) 0.7291(3) 0.0417(14) Uani 1 1 d . . . . .
H66A H 0.8857 0.7291 0.7080 0.063 Uiso 1 1 calc GR . . . .
H66B H 0.9955 0.7431 0.7593 0.063 Uiso 1 1 calc GR . . . .
H66C H 0.9803 0.7749 0.7057 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.8886(8) 0.7619(3) 0.5534(3) 0.0499(17) Uani 1 1 d . . . . .
H45A H 0.8475 0.7914 0.5387 0.075 Uiso 1 1 calc GR . . . .
H45B H 0.9896 0.7656 0.5619 0.075 Uiso 1 1 calc GR . . . .
H45C H 0.8496 0.7537 0.5867 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.2358(8) 0.6731(3) 0.7044(4) 0.062(2) Uani 1 1 d . . . . .
H54A H 0.2879 0.6820 0.6748 0.093 Uiso 1 1 calc GR . . . .
H54B H 0.1895 0.7009 0.7169 0.093 Uiso 1 1 calc GR . . . .
H54C H 0.1659 0.6494 0.6913 0.093 Uiso 1 1 calc GR . . . .
C56 C 0.6928(9) 0.6820(3) 0.8452(3) 0.0544(19) Uani 1 1 d . . . . .
H56A H 0.7470 0.6928 0.8169 0.082 Uiso 1 1 calc GR . . . .
H56B H 0.7491 0.6605 0.8699 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.6658 0.7092 0.8657 0.082 Uiso 1 1 calc GR . . . .
C8 C 1.0510(8) 0.4579(2) 0.8254(3) 0.0460(16) Uani 1 1 d . . . . .
H8A H 0.9851 0.4312 0.8210 0.055 Uiso 1 1 calc R . . . .
H8B H 1.1464 0.4454 0.8261 0.055 Uiso 1 1 calc R . . . .
C69 C 0.2168(8) 0.8366(3) 0.6296(3) 0.056(2) Uani 1 1 d . . . . .
H69A H 0.2315 0.8566 0.6621 0.085 Uiso 1 1 calc GR . . . .
H69B H 0.1215 0.8245 0.6249 0.085 Uiso 1 1 calc GR . . . .
H69C H 0.2318 0.8552 0.5977 0.085 Uiso 1 1 calc GR . . . .
C12 C 1.2434(9) 0.4792(3) 0.7298(3) 0.066(2) Uani 1 1 d . . . . .
H12A H 1.1929 0.4682 0.6953 0.100 Uiso 1 1 calc GR . . . .
H12B H 1.2653 0.4524 0.7542 0.100 Uiso 1 1 calc GR . . . .
H12C H 1.3298 0.4946 0.7231 0.100 Uiso 1 1 calc GR . . . .
C22 C 0.5932(8) 0.4762(3) 0.9208(4) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.6655 0.4670 0.9503 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.5535 0.4480 0.9020 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.5199 0.4935 0.9358 0.089 Uiso 1 1 calc GR . . . .
C67 C 0.3065(9) 0.7656(3) 0.5816(3) 0.063(2) Uani 1 1 d . . . . .
H67A H 0.3243 0.7864 0.5518 0.094 Uiso 1 1 calc GR . . . .
H67B H 0.2119 0.7530 0.5742 0.094 Uiso 1 1 calc GR . . . .
H67C H 0.3733 0.7396 0.5847 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.7752(9) 0.4554(3) 0.7383(3) 0.0569(19) Uani 1 1 d . . . . .
H14A H 0.7285 0.4391 0.7062 0.085 Uiso 1 1 calc GR . . . .
H14B H 0.7220 0.4834 0.7454 0.085 Uiso 1 1 calc GR . . . .
H14C H 0.7816 0.4344 0.7698 0.085 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
P1 P3 2.2818(19) . ?
P1 C1 1.846(5) . ?
P1 C3 1.845(5) . ?
P2 C1 1.798(5) . ?
P2 C3 1.793(5) . ?
P3 C5 1.629(5) . ?
N2 C37 1.441(6) . ?
N2 C2 1.390(6) . ?
N2 C35 1.503(6) . ?
N1 C58 1.438(6) . ?
N1 C4 1.377(6) . ?
N1 C51 1.500(6) . ?
N3 C16 1.436(7) . ?
N3 C6 1.370(7) . ?
N3 C7 1.491(6) . ?
C1 C2 1.365(7) . ?
C30 C2 1.536(6) . ?
C30 C33 1.536(7) . ?
C30 C29 1.557(8) . ?
C30 C31 1.536(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(8) . ?
C18 C19 1.370(9) . ?
C16 C17 1.418(8) . ?
C16 C21 1.411(8) . ?
C3 C4 1.372(7) . ?
C6 C5 1.353(7) . ?
C6 C9 1.535(7) . ?
C7 C11 1.532(8) . ?
C7 C10 1.521(8) . ?
C7 C8 1.532(8) . ?
C37 C38 1.403(8) . ?
C37 C42 1.411(7) . ?
C58 C63 1.406(8) . ?
C58 C59 1.419(7) . ?
C4 C53 1.520(7) . ?
C17 C26 1.509(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C35 1.531(7) . ?
C38 C47 1.520(8) . ?
C38 C39 1.386(8) . ?
C53 C55 1.545(9) . ?
C53 C52 1.542(7) . ?
C53 C57 1.559(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.543(8) . ?
C35 C36 1.518(7) . ?
C63 C65 1.506(8) . ?
C63 C62 1.401(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C51 C49 1.525(8) . ?
C51 C52 1.543(7) . ?
C51 C50 1.516(8) . ?
C42 C41 1.398(8) . ?
C42 C44 1.513(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.511(9) . ?
C59 C60 1.389(9) . ?
C59 C68 1.511(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.361(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.517(7) . ?
C26 H26 0.9800 . ?
C26 C25 1.546(9) . ?
C26 C27 1.548(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C21 C23 1.522(8) . ?
C21 C20 1.383(8) . ?
C47 H47 0.9800 . ?
C47 C48 1.530(8) . ?
C47 C46 1.538(8) . ?
C65 H65 0.9800 . ?
C65 C64 1.536(8) . ?
C65 C66 1.538(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.534(12) . ?
C23 H23 0.9800 . ?
C23 C24 1.522(9) . ?
C23 C22 1.535(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C9 C13 1.543(10) . ?
C9 C15 1.530(8) . ?
C9 C8 1.549(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C61 1.364(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.374(9) . ?
C20 H20 0.9300 . ?
C39 H39 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.376(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C44 H44 0.9800 . ?
C44 C43 1.526(8) . ?
C44 C45 1.543(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.492(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C61 H61 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C69 1.551(8) . ?
C68 C67 1.542(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.532(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.513(11) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P3 98.54(16) . . ?
C3 P1 P3 98.58(17) . . ?
C3 P1 C1 82.1(2) . . ?
C3 P2 C1 84.9(2) . . ?
C5 P3 P1 108.4(2) . . ?
C37 N2 C35 121.6(4) . . ?
C2 N2 C37 122.7(4) . . ?
C2 N2 C35 113.6(4) . . ?
C58 N1 C51 120.9(4) . . ?
C4 N1 C58 123.8(4) . . ?
C4 N1 C51 114.5(4) . . ?
C16 N3 C7 121.7(4) . . ?
C6 N3 C16 124.0(4) . . ?
C6 N3 C7 114.1(4) . . ?
P2 C1 P1 96.4(2) . . ?
C2 C1 P1 132.0(4) . . ?
C2 C1 P2 131.2(4) . . ?
C2 C30 C33 102.0(4) . . ?
C2 C30 C29 107.4(4) . . ?
C33 C30 C29 113.0(4) . . ?
C31 C30 C2 113.7(4) . . ?
C31 C30 C33 111.7(4) . . ?
C31 C30 C29 108.9(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C19 C18 C17 121.9(5) . . ?
C17 C16 N3 119.7(5) . . ?
C21 C16 N3 119.1(5) . . ?
C21 C16 C17 121.2(5) . . ?
P2 C3 P1 96.6(2) . . ?
C4 C3 P1 130.5(4) . . ?
C4 C3 P2 131.8(4) . . ?
N3 C6 C9 109.8(4) . . ?
C5 C6 N3 127.5(5) . . ?
C5 C6 C9 122.7(5) . . ?
N3 C7 C11 111.8(5) . . ?
N3 C7 C10 113.3(4) . . ?
N3 C7 C8 101.5(4) . . ?
C10 C7 C11 107.0(5) . . ?
C10 C7 C8 112.6(5) . . ?
C8 C7 C11 110.7(5) . . ?
C38 C37 N2 119.8(5) . . ?
C38 C37 C42 120.3(5) . . ?
C42 C37 N2 119.8(5) . . ?
C63 C58 N1 120.9(5) . . ?
C63 C58 C59 120.2(5) . . ?
C59 C58 N1 118.9(5) . . ?
N2 C2 C30 107.7(4) . . ?
C1 C2 N2 125.3(4) . . ?
C1 C2 C30 126.7(4) . . ?
N1 C4 C53 109.5(4) . . ?
C3 C4 N1 126.2(4) . . ?
C3 C4 C53 124.1(4) . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 C26 118.7(5) . . ?
C16 C17 C26 124.1(5) . . ?
C30 C33 H33A 110.4 . . ?
C30 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C33 C30 106.7(4) . . ?
C35 C33 H33A 110.4 . . ?
C35 C33 H33B 110.4 . . ?
C37 C38 C47 123.3(5) . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 C47 118.3(5) . . ?
C4 C53 C55 110.6(5) . . ?
C4 C53 C52 103.9(4) . . ?
C4 C53 C57 111.8(5) . . ?
C55 C53 C57 107.4(5) . . ?
C52 C53 C55 111.6(5) . . ?
C52 C53 C57 111.6(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N2 C35 C33 100.5(4) . . ?
N2 C35 C34 112.3(4) . . ?
N2 C35 C36 112.4(4) . . ?
C33 C35 C34 111.7(5) . . ?
C36 C35 C33 112.4(4) . . ?
C36 C35 C34 107.6(4) . . ?
C58 C63 C65 124.2(5) . . ?
C62 C63 C58 118.5(6) . . ?
C62 C63 C65 117.3(5) . . ?
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 . . ?
N1 C51 C49 112.0(4) . . ?
N1 C51 C52 101.6(4) . . ?
N1 C51 C50 113.2(4) . . ?
C49 C51 C52 112.4(5) . . ?
C50 C51 C49 106.7(5) . . ?
C50 C51 C52 111.0(5) . . ?
C37 C42 C44 122.7(5) . . ?
C41 C42 C37 118.2(5) . . ?
C41 C42 C44 119.1(5) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C58 C59 C68 122.8(5) . . ?
C60 C59 C58 118.2(6) . . ?
C60 C59 C68 119.0(5) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.6(6) . . ?
C40 C41 H41 119.2 . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C28 C29 C30 116.9(5) . . ?
C28 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
C17 C26 H26 108.0 . . ?
C17 C26 C25 112.9(5) . . ?
C17 C26 C27 110.7(5) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C27 109.2(5) . . ?
C27 C26 H26 108.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C16 C21 C23 122.0(5) . . ?
C20 C21 C16 118.0(5) . . ?
C20 C21 C23 120.0(6) . . ?
C38 C47 H47 108.0 . . ?
C38 C47 C48 110.5(5) . . ?
C38 C47 C46 113.0(5) . . ?
C48 C47 H47 108.0 . . ?
C48 C47 C46 109.1(5) . . ?
C46 C47 H47 108.0 . . ?
C63 C65 H65 107.6 . . ?
C63 C65 C64 113.0(5) . . ?
C63 C65 C66 111.5(5) . . ?
C64 C65 H65 107.6 . . ?
C64 C65 C66 109.4(5) . . ?
C66 C65 H65 107.6 . . ?
C53 C55 H55A 108.5 . . ?
C53 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C54 C55 C53 115.3(5) . . ?
C54 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
C21 C23 H23 107.9 . . ?
C21 C23 C24 111.0(5) . . ?
C21 C23 C22 111.8(6) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C22 110.2(6) . . ?
C22 C23 H23 107.9 . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 C5 P3 159.2(5) . . ?
C6 C9 C13 107.8(5) . . ?
C6 C9 C8 102.1(5) . . ?
C13 C9 C8 113.2(5) . . ?
C15 C9 C6 112.3(5) . . ?
C15 C9 C13 110.4(5) . . ?
C15 C9 C8 110.8(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C63 C62 H62 119.4 . . ?
C61 C62 C63 121.3(6) . . ?
C61 C62 H62 119.4 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C39 119.7(6) . . ?
C39 C40 H40 120.1 . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(6) . . ?
C40 C39 H39 119.1 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.7(6) . . ?
C61 C60 H60 119.2 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C53 C52 C51 109.3(4) . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C42 C44 H44 108.9 . . ?
C42 C44 C43 110.5(5) . . ?
C42 C44 C45 110.9(5) . . ?
C43 C44 H44 108.9 . . ?
C43 C44 C45 108.5(5) . . ?
C45 C44 H44 108.9 . . ?
C53 C57 H57A 108.1 . . ?
C53 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C56 C57 C53 116.6(5) . . ?
C56 C57 H57A 108.1 . . ?
C56 C57 H57B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C62 C61 C60 120.1(6) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
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 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C59 C68 H68 108.7 . . ?
C59 C68 C69 112.8(6) . . ?
C59 C68 C67 109.7(6) . . ?
C69 C68 H68 108.7 . . ?
C67 C68 H68 108.7 . . ?
C67 C68 C69 108.3(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9 C13 H13A 108.5 . . ?
C9 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 C9 115.1(6) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C9 C15 H15A 108.1 . . ?
C9 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C14 C15 C9 116.8(6) . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
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 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_olex2_date_sample_data_collection 2017-12-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_exp_1676
_database_code_depnum_ccdc_archive 'CCDC 1867487'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H31 Au Cl N P, C23 H35 Au Cl N P, C6 H5 F'
_chemical_formula_sum            'C52 H71 Au2 Cl2 F N2 P2'
_chemical_formula_weight         1269.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   30.0735(15)
_cell_length_b                   10.7348(3)
_cell_length_c                   23.2145(12)
_cell_angle_alpha                90
_cell_angle_beta                 130.949(9)
_cell_angle_gamma                90
_cell_volume                     5660.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2630
_cell_measurement_theta_min      3.8650
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    11.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17955
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.474
_diffrn_reflns_theta_min         3.892
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  25.00   1.00    3.00    --  -41.14  77.00 150.00   90
  2  ω   -112.00 -23.00   1.00    3.00    --  -41.14 -38.00  30.00   89
  3  ω     94.00 178.00   1.00   12.00    --  106.40 125.00   0.00   84
  4  ω    149.00 175.00   1.00   12.00    --  106.40 125.00  60.00   26
  5  ω    105.00 131.00   1.00   12.00    --  106.40 125.00  60.00   26
  6  ω     81.00 167.00   1.00   12.00    --  106.40  45.00  60.00   86
  7  ω     35.00 113.00   1.00   12.00    --  106.40 -45.00-120.00   78
  8  ω     25.00 109.00   1.00   12.00    --  106.40 -95.00  90.00   84
  9  ω    -66.00 -17.00   1.00    3.00    --  -41.33 -38.00 -60.00   49
 10  ω   -113.00 -19.00   1.00    3.00    --  -41.33 -57.00 150.00   94
 11  ω     58.00 121.00   1.00   12.00    --  106.40-125.00  30.00   63
 12  ω     46.00 132.00   1.00   12.00    --  106.40 -45.00 -30.00   86
 13  ω     33.00 119.00   1.00   12.00    --  106.40 -45.00  90.00   86
 14  ω     79.00 176.00   1.00   12.00    --  106.40  30.00 -90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0523446000
_diffrn_orient_matrix_UB_12      -0.0852026000
_diffrn_orient_matrix_UB_13      0.0293020000
_diffrn_orient_matrix_UB_21      0.0417081000
_diffrn_orient_matrix_UB_22      0.1130801000
_diffrn_orient_matrix_UB_23      0.0372286000
_diffrn_orient_matrix_UB_31      0.0110586000
_diffrn_orient_matrix_UB_32      -0.0232279000
_diffrn_orient_matrix_UB_33      0.0739793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                9818
_reflns_number_total             10747
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         1.590
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 
;
 Flack x determined using 3779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(Cl2A)
3. Others
 Sof(Au2A)=Sof(Cl2A)=1-FVAR(1)
 Sof(Au2)=Sof(Cl2)=FVAR(1)
 Fixed Sof: F2(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57(0.5) C58(0.5) H58(0.5) C53(0.5) F1(0.5) C48(0.5) H48(0.5)
 C47(0.5) H47(0.5) C52(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C49(0.5)
 H49(0.5)
4.a Ternary CH refined with riding coordinates:
 C44(H44), C19(H19), C22(H22), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B), C4(H4A,H4B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C39(H39), C38(H38), C37(H37), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C48(H48), C47(H47), C51(H51), C50(H50),
  C49(H49)
4.d Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C53), C48(C47,C52,C51,C50,C49)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C34(H34A,H34B,H34C), C10(H10A,H10B,H10C), C46(H46A,H46B,H46C), C6(H6A,
 H6B,H6C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C),
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C26(H26A,H26B,H26C)
;
_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 0.45471(2) 0.75115(2) 0.52946(2) 0.03434(8) Uani 1 1 d . . . . .
Au2 Au 0.58096(3) 1.02956(9) 0.03454(4) 0.0379(2) Uani 0.6052(18) 1 d . . . A 1
P3 P 0.5000 0.9239(3) 0.0000 0.0323(7) Uani 1 2 d S T P A .
P1 P 0.5000 0.6367(3) 0.5000 0.0249(6) Uani 1 2 d S T P . .
P2 P 0.5000 0.3904(3) 0.5000 0.0314(7) Uani 1 2 d S T P . .
P4 P 0.5000 0.6779(3) 0.0000 0.0352(8) Uani 1 2 d S T P A .
Cl1 Cl 0.40681(11) 0.8734(3) 0.55545(16) 0.0611(7) Uani 1 1 d . . . . .
Cl2 Cl 0.66141(18) 1.1265(6) 0.0669(3) 0.0664(17) Uani 0.6052(18) 1 d . . . A 1
N1 N 0.3757(4) 0.4097(8) 0.3130(4) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.5382(3) 0.6974(9) 0.1737(4) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.4480(4) 0.2677(11) 0.3318(5) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.3993(3) 0.5105(9) 0.3585(4) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.4510(5) 0.5628(12) 0.0846(6) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.3865(4) 0.7419(11) 0.3225(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.4605(5) 0.0639(9) 0.3874(6) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.4797 -0.0126 0.4046 0.064 Uiso 1 1 calc R . . . .
C44 C 0.4091(4) 0.6588(13) 0.0678(6) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.4316 0.7310 0.1003 0.056 Uiso 1 1 calc R . . . .
C33 C 0.5583(4) 0.7226(12) 0.2511(5) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.4044(4) 0.2900(9) 0.3372(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.4543(3) 0.5102(9) 0.4347(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.4201(5) 0.0880(10) 0.3910(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.4107 0.0265 0.4097 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4162(5) 0.7361(12) 0.2890(5) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.3868 0.7347 0.2344 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.4398 0.6621 0.3066 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.4409 0.8080 0.3050 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.5133(4) 0.5774(10) 0.1345(5) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.3670(5) 0.7027(14) -0.0154(6) 0.054(3) Uani 1 1 d . . . . .
H45A H 0.3892 0.7243 -0.0303 0.081 Uiso 1 1 calc GR . . . .
H45B H 0.3456 0.7744 -0.0204 0.081 Uiso 1 1 calc GR . . . .
H45C H 0.3398 0.6371 -0.0476 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.5179(3) 0.7979(10) 0.0645(5) 0.035(2) Uani 1 1 d . . . . .
C40 C 0.5520(5) 0.4865(11) 0.1459(6) 0.046(3) Uani 1 1 d . . . . .
C41 C 0.6527(7) 0.4063(16) 0.2582(9) 0.082(6) Uani 1 1 d . . . . .
H41A H 0.6443 0.4158 0.2913 0.122 Uiso 1 1 calc GR . . . .
H41B H 0.6941 0.4175 0.2869 0.122 Uiso 1 1 calc GR . . . .
H41C H 0.6412 0.3245 0.2361 0.122 Uiso 1 1 calc GR . . . .
C17 C 0.3897(5) 0.2024(10) 0.3683(5) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.3567(4) 0.6198(10) 0.3188(6) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.4760(6) 0.1516(12) 0.3578(6) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.5049 0.1322 0.3555 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3464(5) 0.2258(11) 0.3791(6) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.3288 0.3078 0.3575 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3294(4) 0.6331(11) 0.3550(7) 0.052(3) Uani 1 1 d . . . . .
C22 C 0.4670(5) 0.3597(13) 0.3029(5) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.4410 0.4323 0.2832 0.060 Uiso 1 1 calc R . . . .
C25 C 0.5390(3) 0.7964(10) 0.1389(5) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.6180(5) 0.5050(12) 0.1941(6) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.6285 0.5877 0.2175 0.065 Uiso 1 1 calc R . . . .
C43 C 0.6357(5) 0.4971(17) 0.1450(7) 0.070(4) Uani 1 1 d . . . . .
H43A H 0.6254 0.4167 0.1213 0.105 Uiso 1 1 calc GR . . . .
H43B H 0.6774 0.5092 0.1769 0.105 Uiso 1 1 calc GR . . . .
H43C H 0.6154 0.5605 0.1064 0.105 Uiso 1 1 calc GR . . . .
C39 C 0.5280(6) 0.3743(12) 0.1072(7) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.5528 0.3120 0.1146 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5093(5) 0.7083(15) 0.2523(6) 0.057(3) Uani 1 1 d . . . . .
H34A H 0.4800 0.7712 0.2206 0.085 Uiso 1 1 calc GR . . . .
H34B H 0.5247 0.7174 0.3036 0.085 Uiso 1 1 calc GR . . . .
H34C H 0.4918 0.6274 0.2334 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.5817(5) 0.8522(15) 0.2678(6) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.6236 0.8523 0.3116 0.068 Uiso 1 1 calc R . . . .
H31B H 0.5621 0.9044 0.2793 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5351(5) 1.0235(12) 0.1656(6) 0.059(3) Uani 1 1 d . . . . .
H29A H 0.5303 1.0492 0.1217 0.070 Uiso 1 1 calc R . . . .
H29B H 0.5581 1.0874 0.2042 0.070 Uiso 1 1 calc R . . . .
C28 C 0.5706(5) 0.9045(13) 0.1962(6) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.2677(5) 0.3604(14) 0.2151(8) 0.072(5) Uani 1 1 d . . . . .
H10A H 0.2742 0.2731 0.2143 0.108 Uiso 1 1 calc GR . . . .
H10B H 0.2314 0.3850 0.1663 0.108 Uiso 1 1 calc GR . . . .
H10C H 0.2654 0.3763 0.2538 0.108 Uiso 1 1 calc GR . . . .
C38 C 0.4678(6) 0.3534(12) 0.0578(9) 0.067(4) Uani 1 1 d . . . . .
H38 H 0.4523 0.2786 0.0313 0.081 Uiso 1 1 calc R . . . .
C46 C 0.3721(5) 0.6103(18) 0.0874(7) 0.069(4) Uani 1 1 d . . . . .
H46A H 0.3451 0.5480 0.0510 0.103 Uiso 1 1 calc GR . . . .
H46B H 0.3505 0.6782 0.0858 0.103 Uiso 1 1 calc GR . . . .
H46C H 0.3977 0.5747 0.1376 0.103 Uiso 1 1 calc GR . . . .
C37 C 0.4301(5) 0.4462(11) 0.0479(6) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.3899 0.4299 0.0159 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2857(5) 0.7391(17) 0.3256(10) 0.084(5) Uani 1 1 d . . . . .
H6A H 0.2551 0.7320 0.2713 0.126 Uiso 1 1 calc GR . . . .
H6B H 0.3056 0.8173 0.3379 0.126 Uiso 1 1 calc GR . . . .
H6C H 0.2687 0.7347 0.3490 0.126 Uiso 1 1 calc GR . . . .
C30 C 0.4741(6) 1.0204(17) 0.1418(8) 0.074(4) Uani 1 1 d . . . . .
H30A H 0.4502 0.9591 0.1025 0.112 Uiso 1 1 calc GR . . . .
H30B H 0.4559 1.1008 0.1229 0.112 Uiso 1 1 calc GR . . . .
H30C H 0.4779 0.9992 0.1850 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.3109(7) 0.5723(13) 0.2347(8) 0.068(5) Uani 1 1 d . . . . .
H4A H 0.2714 0.5905 0.2143 0.082 Uiso 1 1 calc R . . . .
H4B H 0.3170 0.6148 0.2034 0.082 Uiso 1 1 calc R . . . .
C0AA C 0.3180(5) 0.4339(11) 0.2323(5) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.6318(6) 0.9200(19) 0.2159(6) 0.073(5) Uani 1 1 d . . . . .
H27A H 0.6517 0.8400 0.2339 0.087 Uiso 1 1 calc R . . . .
H27B H 0.6235 0.9382 0.1688 0.087 Uiso 1 1 calc R . . . .
C32 C 0.6078(6) 0.6338(18) 0.3119(7) 0.071(5) Uani 1 1 d . . . . .
H32A H 0.5934 0.5497 0.2998 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.6209 0.6558 0.3610 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.6402 0.6403 0.3129 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.2957(6) 0.1295(16) 0.3382(9) 0.074(5) Uani 1 1 d . . . . .
H18A H 0.2742 0.1319 0.2843 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.2698 0.1491 0.3476 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.3118 0.0476 0.3573 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.4628(6) 0.3077(17) 0.2387(6) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.4912 0.2423 0.2581 0.109 Uiso 1 1 calc GR . . . .
H23B H 0.4705 0.3727 0.2179 0.109 Uiso 1 1 calc GR . . . .
H23C H 0.4240 0.2750 0.1995 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.5301(5) 0.4048(16) 0.3652(7) 0.062(4) Uani 1 1 d . . . . .
H21A H 0.5317 0.4581 0.3998 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.5427 0.4502 0.3425 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.5555 0.3344 0.3926 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.3231(8) 0.401(2) 0.1747(7) 0.086(6) Uani 1 1 d . . . . .
H11A H 0.3506 0.4559 0.1797 0.128 Uiso 1 1 calc GR . . . .
H11B H 0.2853 0.4085 0.1245 0.128 Uiso 1 1 calc GR . . . .
H11C H 0.3368 0.3165 0.1828 0.128 Uiso 1 1 calc GR . . . .
C20 C 0.3767(6) 0.2294(17) 0.4635(6) 0.070(4) Uani 1 1 d . . . . .
H20A H 0.4137 0.1862 0.4926 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.3521 0.1899 0.4707 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.3835 0.3144 0.4802 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.6723(8) 1.012(2) 0.2707(11) 0.113(6) Uani 1 1 d . . . . .
H26A H 0.6597 1.0929 0.2474 0.170 Uiso 1 1 calc GR . . . .
H26B H 0.7108 0.9949 0.2882 0.170 Uiso 1 1 calc GR . . . .
H26C H 0.6736 1.0097 0.3131 0.170 Uiso 1 1 calc GR . . . .
F2 F 0.2787(12) -0.030(3) 0.1991(15) 0.128(10) Uiso 0.5 1 d . . . B -1
C54 C 0.3270(4) 0.0351(11) 0.1667(5) 0.052(5) Uiso 0.5 1 d . . . B -1
H54 H 0.3485 0.0893 0.2081 0.063 Uiso 0.5 1 calc R . . B -1
C55 C 0.3369(5) 0.0314(14) 0.1160(7) 0.068(7) Uiso 0.5 1 d G . . B -1
H55 H 0.3650 0.0832 0.1235 0.081 Uiso 0.5 1 calc R . . B -1
C56 C 0.3046(7) -0.0497(16) 0.0543(7) 0.047(5) Uiso 0.5 1 d G . . B -1
H56 H 0.3113 -0.0522 0.0204 0.056 Uiso 0.5 1 calc R . . B -1
C57 C 0.2626(7) -0.1272(14) 0.0432(7) 0.051(5) Uiso 0.5 1 d G . . B -1
H57 H 0.2410 -0.1815 0.0019 0.061 Uiso 0.5 1 calc R . . B -1
C58 C 0.2527(6) -0.1235(14) 0.0939(8) 0.049(5) Uiso 0.5 1 d G . . B -1
H58 H 0.2245 -0.1753 0.0865 0.059 Uiso 0.5 1 calc R . . B -1
C53 C 0.2849(5) -0.0424(13) 0.1557(6) 0.039(4) Uiso 0.5 1 d G . . B -1
F1 F 0.1625(18) 0.794(5) 0.408(2) 0.187(18) Uiso 0.5 1 d . . . C -1
C48 C 0.2883(8) 0.624(2) 0.4761(9) 0.080(9) Uiso 0.5 1 d . . . C -1
H48 H 0.3236 0.6367 0.4867 0.096 Uiso 0.5 1 calc R . . C -1
C47 C 0.2484(11) 0.721(2) 0.4485(15) 0.115(16) Uiso 0.5 1 d G . . C -1
H47 H 0.2571 0.7993 0.4406 0.138 Uiso 0.5 1 calc R . . C -1
C52 C 0.1957(11) 0.702(3) 0.4327(17) 0.106(14) Uiso 0.5 1 d G . . C -1
C51 C 0.1827(10) 0.586(3) 0.4445(16) 0.086(10) Uiso 0.5 1 d G . . C -1
H51 H 0.1474 0.5728 0.4339 0.103 Uiso 0.5 1 calc R . . C -1
C50 C 0.2225(13) 0.488(2) 0.4721(18) 0.101(13) Uiso 0.5 1 d G . . C -1
H50 H 0.2138 0.4102 0.4800 0.121 Uiso 0.5 1 calc R . . C -1
C49 C 0.2753(11) 0.507(2) 0.4879(15) 0.099(13) Uiso 0.5 1 d G . . C -1
H49 H 0.3019 0.4422 0.5064 0.119 Uiso 0.5 1 calc R . . C -1
Au2A Au 0.57653(4) 1.03672(14) 0.04602(6) 0.0367(3) Uani 0.3948(18) 1 d . . . A
2
Cl2A Cl 0.6581(3) 1.1634(9) 0.0940(5) 0.0664(17) Uani 0.3948(18) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2480(16) . ?
Au1 Cl1 2.302(3) . ?
Au2 P3 2.3018(19) . ?
Au2 Cl2 2.262(5) . ?
P3 Au2 2.3019(19) 2_655 ?
P3 P4 2.641(5) . ?
P3 C24 1.818(11) . ?
P3 C24 1.818(11) 2_655 ?
P3 Au2A 2.164(2) . ?
P3 Au2A 2.164(2) 2_655 ?
P1 Au1 2.2479(16) 2_656 ?
P1 P2 2.644(4) . ?
P1 C1 1.816(9) . ?
P1 C1 1.816(9) 2_656 ?
P2 C1 1.763(9) 2_656 ?
P2 C1 1.763(9) . ?
P4 C24 1.771(11) . ?
P4 C24 1.771(11) 2_655 ?
N1 C2 1.345(12) . ?
N1 C12 1.442(13) . ?
N1 C0AA 1.526(11) . ?
N2 C33 1.497(14) . ?
N2 C35 1.468(14) . ?
N2 C25 1.345(14) . ?
C13 C12 1.416(18) . ?
C13 C14 1.399(17) . ?
C13 C22 1.504(19) . ?
C2 C1 1.425(10) . ?
C2 C3 1.523(13) . ?
C36 C44 1.469(19) . ?
C36 C35 1.427(14) . ?
C36 C37 1.409(17) . ?
C8 C9 1.521(18) . ?
C8 C3 1.559(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.30(2) . ?
C15 C14 1.41(2) . ?
C44 H44 0.9800 . ?
C44 C45 1.534(15) . ?
C44 C46 1.540(19) . ?
C33 C34 1.500(17) . ?
C33 C31 1.49(2) . ?
C33 C32 1.538(18) . ?
C12 C17 1.420(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C35 C40 1.404(18) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C24 C25 1.398(15) . ?
C40 C42 1.523(16) . ?
C40 C39 1.388(17) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.546(19) . ?
C17 C19 1.50(2) . ?
C3 C7 1.52(2) . ?
C3 C4 1.564(17) . ?
C14 H14 0.9300 . ?
C19 H19 0.9800 . ?
C19 C18 1.548(18) . ?
C19 C20 1.527(17) . ?
C7 C6 1.520(19) . ?
C22 H22 0.9800 . ?
C22 C23 1.516(18) . ?
C22 C21 1.525(17) . ?
C25 C28 1.536(15) . ?
C42 H42 0.9800 . ?
C42 C43 1.54(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.39(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C28 1.569(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.511(19) . ?
C29 C30 1.53(2) . ?
C28 C27 1.59(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C0AA 1.51(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.41(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C37 H37 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C0AA 1.507(19) . ?
C0AA C11 1.49(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.43(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
F2 C53 1.15(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C54 C53 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C53 1.3900 . ?
F1 C52 1.24(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C47 H47 0.9300 . ?
C47 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C49 1.3900 . ?
C49 H49 0.9300 . ?
Au2A Cl2A 2.352(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 177.69(10) . . ?
Cl2 Au2 P3 177.6(2) . . ?
Au2 P3 Au2 120.97(16) . 2_655 ?
Au2 P3 P4 119.51(8) . . ?
Au2 P3 P4 119.51(8) 2_655 . ?
C24 P3 Au2 113.9(3) . . ?
C24 P3 Au2 109.1(3) 2_655 . ?
C24 P3 Au2 109.1(3) . 2_655 ?
C24 P3 Au2 113.9(3) 2_655 2_655 ?
C24 P3 P4 41.9(3) 2_655 . ?
C24 P3 P4 41.9(3) . . ?
C24 P3 C24 83.8(7) . 2_655 ?
C24 P3 Au2A 117.9(3) . 2_655 ?
C24 P3 Au2A 111.4(3) . . ?
C24 P3 Au2A 117.9(3) 2_655 . ?
C24 P3 Au2A 111.4(2) 2_655 2_655 ?
Au2A P3 P4 124.03(8) 2_655 . ?
Au2A P3 P4 124.03(8) . . ?
Au2A P3 Au2A 111.94(17) 2_655 . ?
Au1 P1 Au1 113.74(13) 2_656 . ?
Au1 P1 P2 123.13(6) . . ?
Au1 P1 P2 123.13(6) 2_656 . ?
C1 P1 Au1 115.6(3) . 2_656 ?
C1 P1 Au1 112.6(3) . . ?
C1 P1 Au1 115.6(3) 2_656 . ?
C1 P1 Au1 112.6(3) 2_656 2_656 ?
C1 P1 P2 41.6(3) . . ?
C1 P1 P2 41.6(3) 2_656 . ?
C1 P1 C1 83.2(5) 2_656 . ?
C1 P2 P1 43.2(3) 2_656 . ?
C1 P2 P1 43.2(3) . . ?
C1 P2 C1 86.3(6) . 2_656 ?
C24 P4 P3 43.3(4) . . ?
C24 P4 P3 43.3(4) 2_655 . ?
C24 P4 C24 86.6(7) . 2_655 ?
C2 N1 C12 122.5(7) . . ?
C2 N1 C0AA 114.7(8) . . ?
C12 N1 C0AA 122.6(8) . . ?
C35 N2 C33 123.0(9) . . ?
C25 N2 C33 115.2(9) . . ?
C25 N2 C35 121.5(8) . . ?
C12 C13 C22 125.1(10) . . ?
C14 C13 C12 116.2(12) . . ?
C14 C13 C22 118.7(12) . . ?
N1 C2 C1 124.0(8) . . ?
N1 C2 C3 110.0(7) . . ?
C1 C2 C3 125.8(9) . . ?
C35 C36 C44 125.5(11) . . ?
C37 C36 C44 119.8(10) . . ?
C37 C36 C35 114.6(12) . . ?
C9 C8 C3 116.6(10) . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.3(11) . . ?
C14 C15 H15 119.4 . . ?
C36 C44 H44 108.0 . . ?
C36 C44 C45 114.0(11) . . ?
C36 C44 C46 110.1(12) . . ?
C45 C44 H44 108.0 . . ?
C45 C44 C46 108.4(9) . . ?
C46 C44 H44 108.0 . . ?
N2 C33 C34 112.0(8) . . ?
N2 C33 C32 112.1(11) . . ?
C34 C33 C32 107.0(11) . . ?
C31 C33 N2 103.3(9) . . ?
C31 C33 C34 113.2(12) . . ?
C31 C33 C32 109.3(10) . . ?
C13 C12 N1 117.9(10) . . ?
C13 C12 C17 123.2(10) . . ?
C17 C12 N1 118.8(11) . . ?
P2 C1 P1 95.2(4) . . ?
C2 C1 P1 131.4(7) . . ?
C2 C1 P2 133.3(7) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.6(13) . . ?
C17 C16 H16 118.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C35 N2 117.6(11) . . ?
C40 C35 N2 118.1(9) . . ?
C40 C35 C36 124.2(10) . . ?
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 . . ?
P4 C24 P3 94.8(5) . . ?
C25 C24 P3 132.6(8) . . ?
C25 C24 P4 132.7(9) . . ?
C35 C40 C42 124.6(10) . . ?
C39 C40 C35 117.8(11) . . ?
C39 C40 C42 117.5(12) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C12 C17 C19 124.6(10) . . ?
C16 C17 C12 115.2(13) . . ?
C16 C17 C19 120.2(12) . . ?
C2 C3 C8 112.9(9) . . ?
C2 C3 C4 102.0(9) . . ?
C8 C3 C4 110.3(10) . . ?
C7 C3 C2 106.4(9) . . ?
C7 C3 C8 113.0(10) . . ?
C7 C3 C4 111.7(11) . . ?
C13 C14 C15 120.5(14) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C17 C19 H19 107.6 . . ?
C17 C19 C18 113.6(12) . . ?
C17 C19 C20 111.5(10) . . ?
C18 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C18 108.9(13) . . ?
C3 C7 C6 116.3(12) . . ?
C13 C22 H22 107.9 . . ?
C13 C22 C23 112.7(12) . . ?
C13 C22 C21 112.7(9) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C21 107.5(12) . . ?
C21 C22 H22 107.9 . . ?
N2 C25 C24 125.4(9) . . ?
N2 C25 C28 108.8(9) . . ?
C24 C25 C28 125.6(10) . . ?
C40 C42 C41 110.5(12) . . ?
C40 C42 H42 108.5 . . ?
C40 C42 C43 111.4(10) . . ?
C41 C42 H42 108.5 . . ?
C43 C42 C41 109.4(13) . . ?
C43 C42 H42 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.2(14) . . ?
C38 C39 H39 119.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C31 H31A 109.9 . . ?
C33 C31 H31B 109.9 . . ?
C33 C31 C28 108.8(10) . . ?
H31A C31 H31B 108.3 . . ?
C28 C31 H31A 109.9 . . ?
C28 C31 H31B 109.9 . . ?
H29A C29 H29B 107.2 . . ?
C28 C29 H29A 107.9 . . ?
C28 C29 H29B 107.9 . . ?
C28 C29 C30 117.5(12) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
C25 C28 C31 103.1(10) . . ?
C25 C28 C27 105.8(12) . . ?
C31 C28 C27 109.3(9) . . ?
C29 C28 C25 112.7(8) . . ?
C29 C28 C31 113.3(12) . . ?
C29 C28 C27 112.1(12) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C0AA C10 H10A 109.5 . . ?
C0AA C10 H10B 109.5 . . ?
C0AA C10 H10C 109.5 . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C37 119.7(12) . . ?
C37 C38 H38 120.2 . . ?
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 . . ?
C36 C37 C38 122.4(11) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C0AA C4 C3 109.7(10) . . ?
C0AA C4 H4A 109.7 . . ?
C0AA C4 H4B 109.7 . . ?
C10 C0AA N1 111.9(10) . . ?
C4 C0AA N1 101.3(8) . . ?
C4 C0AA C10 112.6(13) . . ?
C11 C0AA N1 111.0(11) . . ?
C11 C0AA C10 108.3(13) . . ?
C11 C0AA C4 111.6(14) . . ?
C28 C27 H27A 107.6 . . ?
C28 C27 H27B 107.6 . . ?
H27A C27 H27B 107.1 . . ?
C26 C27 C28 118.7(17) . . ?
C26 C27 H27A 107.6 . . ?
C26 C27 H27B 107.6 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C0AA C11 H11A 109.5 . . ?
C0AA C11 H11B 109.5 . . ?
C0AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 C57 120.0 . . ?
C53 C58 H58 120.0 . . ?
F2 C53 C54 115.0(18) . . ?
F2 C53 C58 124.9(18) . . ?
C58 C53 C54 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C52 C47 C48 120.0 . . ?
C52 C47 H47 120.0 . . ?
F1 C52 C47 116(3) . . ?
F1 C52 C51 124(3) . . ?
C47 C52 C51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
P3 Au2A Cl2A 178.6(2) . . ?

_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 2.967
_oxdiff_exptl_absorpt_empirical_full_min 0.613
####################################################################### 
# 
# 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_exp_1466
_database_code_depnum_ccdc_archive 'CCDC 1867486'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H70 N2 O2 P2, 2(C6 D6)'
_chemical_formula_sum            'C58 H70 D12 N2 O2 P2'
_chemical_formula_weight         913.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.4871(13)
_cell_length_b                   10.2236(2)
_cell_length_c                   22.3739(10)
_cell_angle_alpha                90
_cell_angle_beta                 131.533(7)
_cell_angle_gamma                90
_cell_volume                     5049.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8659
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.1930
_cell_measurement_theta_min      4.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.123
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -17.00   1.00   20.00    --  -41.14 -38.00 -30.00   92
  2  ω    -66.00  24.00   1.00   20.00    --  -41.14  38.00 150.00   90
  3  ω    -74.00  26.00   1.00   20.00    --  -41.14  77.00-120.00  100
  4  ω     54.00 121.00   1.00   40.00    --  107.98 -30.00  90.00   67
  5  ω    144.00 172.00   1.00   40.00    --  107.98  30.00 -60.00   28
  6  ω     30.00 109.00   1.00   40.00    --  107.98 -95.00 150.00   79
  7  ω     93.00 141.00   1.00   40.00    --  107.98  30.00 -60.00   48
  8  ω     32.00 134.00   1.00   40.00    --  107.98 -30.00 -90.00  102
  9  ω     35.00 120.00   1.00   40.00    --  107.98-125.00  90.00   85
 10  ω    101.00 172.00   1.00   40.00    --  107.98 125.00-150.00   71
 11  ω     80.00 123.00   1.00   40.00    --  107.98  30.00 -90.00   43
 12  ω    151.00 177.00   1.00   40.00    --  107.98  30.00 -90.00   26
 13  ω     32.00 134.00   1.00   40.00    --  107.98 -77.00-120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180624000
_diffrn_orient_matrix_UB_12      0.1453763000
_diffrn_orient_matrix_UB_13      0.0187856000
_diffrn_orient_matrix_UB_21      -0.0673271000
_diffrn_orient_matrix_UB_22      0.0393578000
_diffrn_orient_matrix_UB_23      -0.0616770000
_diffrn_orient_matrix_UB_31      -0.0035777000
_diffrn_orient_matrix_UB_32      -0.0045945000
_diffrn_orient_matrix_UB_33      0.0656094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4560
_reflns_number_total             5019
_reflns_odcompleteness_completeness 99.60
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.333
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.052
_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)+(0.0600P)²+3.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C15(H15), C24(D24), C29(D29), C28(D28), C25(D25),
 C27(D27), C26(D26)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C),
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C)
;
_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
P1 P 0.5000 0.27335(4) 0.2500 0.01585(11) Uani 1 2 d S T P . .
P2 P 0.5000 0.53263(4) 0.2500 0.01664(11) Uani 1 2 d S T P . .
O1 O 0.45824(4) 0.19931(9) 0.25351(6) 0.0245(2) Uani 1 1 d . . . . .
N1 N 0.61709(5) 0.51929(10) 0.44957(6) 0.0163(2) Uani 1 1 d . . . . .
C12 C 0.61269(5) 0.64235(12) 0.41350(7) 0.0168(2) Uani 1 1 d . . . . .
C13 C 0.64210(5) 0.65623(12) 0.38346(7) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.58281(5) 0.41531(11) 0.40546(7) 0.0155(2) Uani 1 1 d . . . . .
C16 C 0.56826(6) 0.85608(12) 0.36387(8) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.5428 0.9238 0.3562 0.026 Uiso 1 1 calc R . . . .
C1 C 0.53880(5) 0.40988(11) 0.32211(7) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.59701(6) 0.30075(12) 0.45902(7) 0.0182(2) Uani 1 1 d . . . . .
C14 C 0.63410(6) 0.77368(13) 0.34564(8) 0.0214(3) Uani 1 1 d . . . . .
H14 H 0.6545 0.7860 0.3265 0.026 Uiso 1 1 calc R . . . .
C17 C 0.57532(6) 0.74239(12) 0.40375(7) 0.0186(2) Uani 1 1 d . . . . .
C11 C 0.61578(6) 0.17679(12) 0.44069(8) 0.0214(3) Uani 1 1 d . . . . .
H11A H 0.6278 0.1091 0.4806 0.026 Uiso 1 1 calc R . . . .
H11B H 0.5798 0.1435 0.3877 0.026 Uiso 1 1 calc R . . . .
C5 C 0.66453(6) 0.49359(12) 0.53851(7) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.59741(6) 0.87275(13) 0.33509(8) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.5923 0.9512 0.3084 0.028 Uiso 1 1 calc R . . . .
C19 C 0.54053(6) 0.73249(12) 0.43199(8) 0.0207(3) Uani 1 1 d . . . . .
H19 H 0.5540 0.6512 0.4648 0.025 Uiso 1 1 calc R . . . .
C9 C 0.53982(6) 0.26468(13) 0.44555(8) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.5100 0.2244 0.3920 0.027 Uiso 1 1 calc R . . . .
H9B H 0.5512 0.1977 0.4854 0.027 Uiso 1 1 calc R . . . .
C4 C 0.64858(6) 0.35318(13) 0.54424(8) 0.0231(3) Uani 1 1 d . . . . .
H4A H 0.6355 0.3531 0.5751 0.028 Uiso 1 1 calc R . . . .
H4B H 0.6847 0.2962 0.5721 0.028 Uiso 1 1 calc R . . . .
C22 C 0.68064(6) 0.55026(13) 0.38797(8) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.6841 0.4759 0.4198 0.027 Uiso 1 1 calc R . . . .
C10 C 0.66690(6) 0.19266(14) 0.44059(10) 0.0294(3) Uani 1 1 d . . . . .
H10A H 0.6552 0.2570 0.4000 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.6751 0.1084 0.4285 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.7034 0.2228 0.4932 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.66098(7) 0.59045(14) 0.58719(8) 0.0279(3) Uani 1 1 d . . . . .
H6A H 0.6636 0.6799 0.5739 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.6946 0.5747 0.6442 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.6225 0.5790 0.5747 0.042 Uiso 1 1 calc GR . . . .
C7 C 0.72794(6) 0.50317(14) 0.56741(8) 0.0271(3) Uani 1 1 d . . . . .
H7A H 0.7328 0.4366 0.5405 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.7581 0.4888 0.6252 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.7338 0.5902 0.5551 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.65183(7) 0.49798(15) 0.30527(9) 0.0300(3) Uani 1 1 d . . . . .
H23A H 0.6119 0.4610 0.2795 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.6778 0.4299 0.3109 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.6473 0.5696 0.2726 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.74501(6) 0.59963(14) 0.43033(9) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.7430 0.6684 0.3981 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.7697 0.5269 0.4370 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.7633 0.6350 0.4828 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.47235(6) 0.72189(15) 0.36145(9) 0.0277(3) Uani 1 1 d . . . . .
H20A H 0.4580 0.8011 0.3288 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.4513 0.7122 0.3814 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.4640 0.6455 0.3290 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.35950(7) 0.15524(16) 0.27740(9) 0.0344(3) Uani 1 1 d . . . . .
D24 D 0.3777 0.2100 0.2641 0.041 Uiso 1 1 calc R . . . .
C29 C 0.31003(8) 0.19867(16) 0.26593(10) 0.0371(4) Uani 1 1 d . . . . .
D29 D 0.2943 0.2837 0.2450 0.045 Uiso 1 1 calc R . . . .
C18 C 0.55407(7) 0.84973(14) 0.48470(9) 0.0296(3) Uani 1 1 d . . . . .
H18A H 0.5978 0.8558 0.5297 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.5333 0.8378 0.5049 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.5397 0.9303 0.4531 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.50919(7) 0.37765(15) 0.45121(10) 0.0308(3) Uani 1 1 d . . . . .
H8A H 0.4959 0.4430 0.4104 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.5380 0.4178 0.5042 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.4741 0.3449 0.4427 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.28307(8) 0.11937(19) 0.28468(10) 0.0412(4) Uani 1 1 d . . . . .
D28 D 0.2488 0.1495 0.2765 0.049 Uiso 1 1 calc R . . . .
C25 C 0.38235(8) 0.03299(18) 0.30801(10) 0.0414(4) Uani 1 1 d . . . . .
D25 D 0.4166 0.0032 0.3161 0.050 Uiso 1 1 calc R . . . .
C27 C 0.30613(9) -0.00381(19) 0.31535(11) 0.0471(5) Uani 1 1 d . . . . .
D27 D 0.2878 -0.0589 0.3284 0.056 Uiso 1 1 calc R . . . .
C26 C 0.35599(10) -0.04693(18) 0.32707(12) 0.0503(5) Uani 1 1 d . . . . .
D26 D 0.3720 -0.1317 0.3483 0.060 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 P2 2.6507(6) . ?
P1 O1 1.4913(9) 2_655 ?
P1 O1 1.4912(9) . ?
P1 C1 1.8473(12) . ?
P1 C1 1.8473(12) 2_655 ?
P2 C1 1.7433(12) . ?
P2 C1 1.7433(12) 2_655 ?
N1 C12 1.4532(15) . ?
N1 C2 1.3427(16) . ?
N1 C5 1.5146(15) . ?
C12 C13 1.4132(17) . ?
C12 C17 1.4103(17) . ?
C13 C14 1.3959(18) . ?
C13 C22 1.5242(17) . ?
C2 C1 1.3985(17) . ?
C2 C3 1.5224(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3943(18) . ?
C16 C15 1.3845(19) . ?
C3 C11 1.5432(17) . ?
C3 C9 1.5481(17) . ?
C3 C4 1.5460(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3831(19) . ?
C17 C19 1.5238(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.5176(18) . ?
C5 C4 1.5423(17) . ?
C5 C6 1.5263(18) . ?
C5 C7 1.5233(18) . ?
C15 H15 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.5285(19) . ?
C19 C18 1.5371(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.5222(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.5318(19) . ?
C22 C21 1.5395(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 D24 0.9500 . ?
C24 C29 1.376(2) . ?
C24 C25 1.369(2) . ?
C29 D29 0.9500 . ?
C29 C28 1.381(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 D28 0.9500 . ?
C28 C27 1.379(3) . ?
C25 D25 0.9500 . ?
C25 C26 1.376(3) . ?
C27 D27 0.9500 . ?
C27 C26 1.383(3) . ?
C26 D26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 P2 120.50(4) 2_655 . ?
O1 P1 P2 120.51(4) . . ?
O1 P1 O1 118.99(8) . 2_655 ?
O1 P1 C1 113.11(5) 2_655 2_655 ?
O1 P1 C1 113.11(5) . . ?
O1 P1 C1 112.00(5) 2_655 . ?
O1 P1 C1 112.00(5) . 2_655 ?
C1 P1 P2 40.92(4) 2_655 . ?
C1 P1 P2 40.92(4) . . ?
C1 P1 C1 81.85(7) . 2_655 ?
C1 P2 P1 43.96(4) . . ?
C1 P2 P1 43.96(4) 2_655 . ?
C1 P2 C1 87.92(8) . 2_655 ?
C12 N1 C5 122.98(10) . . ?
C2 N1 C12 122.05(10) . . ?
C2 N1 C5 114.68(10) . . ?
C13 C12 N1 119.61(11) . . ?
C17 C12 N1 119.13(11) . . ?
C17 C12 C13 121.09(11) . . ?
C12 C13 C22 124.25(11) . . ?
C14 C13 C12 117.66(11) . . ?
C14 C13 C22 118.07(11) . . ?
N1 C2 C1 126.31(11) . . ?
N1 C2 C3 110.52(10) . . ?
C1 C2 C3 123.15(10) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.66(12) . . ?
P2 C1 P1 95.12(6) . . ?
C2 C1 P1 133.19(9) . . ?
C2 C1 P2 131.68(9) . . ?
C2 C3 C11 112.49(10) . . ?
C2 C3 C9 109.54(10) . . ?
C2 C3 C4 103.67(10) . . ?
C11 C3 C9 106.79(10) . . ?
C11 C3 C4 112.31(10) . . ?
C4 C3 C9 112.11(10) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.15(12) . . ?
C15 C14 H14 118.9 . . ?
C12 C17 C19 124.02(11) . . ?
C16 C17 C12 118.26(12) . . ?
C16 C17 C19 117.70(11) . . ?
C3 C11 H11A 108.2 . . ?
C3 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C10 C11 C3 116.37(11) . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
N1 C5 C4 101.76(9) . . ?
N1 C5 C6 112.60(10) . . ?
N1 C5 C7 110.56(10) . . ?
C6 C5 C4 112.05(11) . . ?
C7 C5 C4 112.39(11) . . ?
C7 C5 C6 107.52(11) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.14(12) . . ?
C14 C15 H15 120.4 . . ?
C17 C19 H19 108.1 . . ?
C17 C19 C20 111.26(11) . . ?
C17 C19 C18 111.26(11) . . ?
C20 C19 H19 108.1 . . ?
C20 C19 C18 110.01(11) . . ?
C18 C19 H19 108.1 . . ?
C3 C9 H9A 108.4 . . ?
C3 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C8 C9 C3 115.64(11) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C5 C4 C3 108.96(10) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C13 C22 H22 107.9 . . ?
C13 C22 C23 112.09(11) . . ?
C13 C22 C21 111.62(11) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C21 109.15(11) . . ?
C21 C22 H22 107.9 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29 C24 D24 120.1 . . ?
C25 C24 D24 120.1 . . ?
C25 C24 C29 119.82(16) . . ?
C24 C29 D29 119.8 . . ?
C24 C29 C28 120.41(16) . . ?
C28 C29 D29 119.8 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 C28 D28 120.2 . . ?
C27 C28 C29 119.63(16) . . ?
C27 C28 D28 120.2 . . ?
C24 C25 D25 119.8 . . ?
C24 C25 C26 120.36(16) . . ?
C26 C25 D25 119.8 . . ?
C28 C27 D27 120.1 . . ?
C28 C27 C26 119.79(17) . . ?
C26 C27 D27 120.1 . . ?
C25 C26 C27 120.00(17) . . ?
C25 C26 D26 120.0 . . ?
C27 C26 D26 120.0 . . ?

_olex2_date_sample_data_collection 2017-05-26
_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 2.574
_oxdiff_exptl_absorpt_empirical_full_min 0.782
