# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cu_mplu29_0m
_database_code_depnum_ccdc_archive 'CCDC 1488913'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 N3 O3 P'
_chemical_formula_weight         567.64

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8728(3)
_cell_length_b                   9.3584(4)
_cell_length_c                   18.8092(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.365(2)
_cell_angle_gamma                90
_cell_volume                     1561.38(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5023
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      69.21

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10353
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         69.469
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.835
_reflns_number_total             4779
_reflns_number_gt                4406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.580
_reflns_Friedel_fraction_max     0.640
_reflns_Friedel_fraction_full    0.661

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHEXLTL'
_computing_publication_material  'Bruker SHEXLTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+0.0922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47075(9) 0.42711(10) 0.94981(4) 0.0299(2) Uani 1 1 d . . . . .
O1 O 0.0644(2) -0.1101(3) 0.79144(13) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.4652(3) -0.6298(3) 0.52078(13) 0.0363(6) Uani 1 1 d . . . . .
O3 O 0.5355(3) 0.0575(3) 0.69133(13) 0.0418(6) Uani 1 1 d . . . . .
N1 N 0.3559(3) -0.2744(3) 0.64186(13) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.2870(3) -0.1335(3) 0.73380(14) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.4535(3) -0.3941(3) 0.54863(14) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.3508(3) -0.3967(4) 0.60474(15) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.2565(4) -0.5098(4) 0.62027(17) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.1623(4) -0.4914(4) 0.67776(18) 0.0339(8) Uani 1 1 d . . . . .
C4 C 0.1642(3) -0.3671(4) 0.71690(18) 0.0319(7) Uani 1 1 d . . . . .
C5 C 0.2645(3) -0.2613(4) 0.69705(16) 0.0253(7) Uani 1 1 d . . . . .
C6 C 0.1922(3) -0.0689(4) 0.78056(15) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.2598(3) 0.0560(4) 0.81798(15) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.4056(4) 0.0481(4) 0.84810(17) 0.0309(7) Uani 1 1 d . . . . .
C9 C 0.4631(4) 0.1623(4) 0.88650(16) 0.0311(7) Uani 1 1 d . . . . .
C10 C 0.3799(3) 0.2881(4) 0.89441(15) 0.0267(7) Uani 1 1 d . . . . .
C11 C 0.2369(4) 0.2956(4) 0.86380(17) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.1767(3) 0.1805(4) 0.82656(17) 0.0311(7) Uani 1 1 d . . . . .
C13 C 0.3097(3) 0.5439(4) 0.96865(16) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.2838(4) 0.6762(5) 0.93851(19) 0.0376(8) Uani 1 1 d . . . . .
C15 C 0.1676(4) 0.7624(5) 0.9622(2) 0.0441(9) Uani 1 1 d . . . . .
C16 C 0.0781(4) 0.7152(5) 1.0164(2) 0.0473(10) Uani 1 1 d . . . . .
C17 C 0.1029(4) 0.5836(5) 1.0472(2) 0.0477(11) Uani 1 1 d . . . . .
C18 C 0.2190(4) 0.4977(5) 1.0232(2) 0.0399(9) Uani 1 1 d . . . . .
C19 C 0.5781(3) 0.5256(4) 0.88378(17) 0.0308(7) Uani 1 1 d . . . . .
C20 C 0.5343(4) 0.5443(5) 0.81331(18) 0.0384(8) Uani 1 1 d . . . . .
C21 C 0.6248(4) 0.6170(6) 0.7666(2) 0.0471(10) Uani 1 1 d . . . . .
C22 C 0.7622(4) 0.6715(5) 0.7900(2) 0.0482(10) Uani 1 1 d . . . . .
C23 C 0.8072(4) 0.6534(6) 0.8600(2) 0.0535(12) Uani 1 1 d . . . . .
C24 C 0.7178(4) 0.5806(5) 0.9068(2) 0.0438(10) Uani 1 1 d . . . . .
C25 C 0.5112(3) -0.5075(4) 0.51317(16) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.6381(4) -0.4717(4) 0.46393(16) 0.0273(7) Uani 1 1 d . . . . .
C27 C 0.7976(4) -0.4772(4) 0.49964(19) 0.0345(8) Uani 1 1 d . . . . .
C28 C 0.8260(5) -0.6223(6) 0.5335(3) 0.0511(11) Uani 1 1 d . . . . .
C29 C 0.9095(5) -0.4524(6) 0.4408(3) 0.0516(11) Uani 1 1 d . . . . .
C30 C 0.8184(5) -0.3593(5) 0.5554(2) 0.0456(10) Uani 1 1 d . . . . .
C31 C 0.6763(5) 0.0057(7) 0.6685(3) 0.0669(14) Uani 1 1 d . . . . .
H31A H 0.6824 0.0130 0.6161 0.080 Uiso 1 1 calc R U . . .
H31B H 0.6893 -0.0958 0.6823 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7940(5) 0.0947(7) 0.7034(3) 0.0769(17) Uani 1 1 d . . . . .
H32A H 0.8706 0.1230 0.6687 0.092 Uiso 1 1 calc R U . . .
H32B H 0.8447 0.0410 0.7425 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7171(4) 0.2234(6) 0.7318(2) 0.0537(11) Uani 1 1 d . . . . .
H33A H 0.7633 0.3124 0.7140 0.064 Uiso 1 1 calc R U . . .
H33B H 0.7205 0.2243 0.7844 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5562(4) 0.2059(5) 0.7030(2) 0.0428(9) Uani 1 1 d . . . . .
H34A H 0.4832 0.2418 0.7377 0.051 Uiso 1 1 calc R U . . .
H34B H 0.5418 0.2595 0.6579 0.051 Uiso 1 1 calc R U . . .
H2 H 0.255(3) -0.603(4) 0.5887(17) 0.026(9) Uiso 1 1 d . . . . .
H2N H 0.363(4) -0.094(5) 0.7225(18) 0.032(10) Uiso 1 1 d . . . . .
H3 H 0.097(4) -0.571(6) 0.6932(18) 0.039(10) Uiso 1 1 d . . . . .
H3N H 0.475(4) -0.312(5) 0.5372(18) 0.022(9) Uiso 1 1 d . . . . .
H4 H 0.091(5) -0.342(6) 0.754(2) 0.055(12) Uiso 1 1 d . . . . .
H8 H 0.458(4) -0.040(6) 0.842(2) 0.050(12) Uiso 1 1 d . . . . .
H9 H 0.567(4) 0.148(5) 0.9084(19) 0.038(10) Uiso 1 1 d . . . . .
H11 H 0.176(4) 0.385(5) 0.8635(17) 0.032(9) Uiso 1 1 d . . . . .
H12 H 0.082(4) 0.189(4) 0.8038(17) 0.020(8) Uiso 1 1 d . . . . .
H14 H 0.348(4) 0.702(5) 0.900(2) 0.036(10) Uiso 1 1 d . . . . .
H15 H 0.143(4) 0.862(6) 0.941(2) 0.047(12) Uiso 1 1 d . . . . .
H16 H -0.005(4) 0.786(5) 1.033(2) 0.051(12) Uiso 1 1 d . . . . .
H17 H 0.046(5) 0.561(6) 1.088(2) 0.064(14) Uiso 1 1 d . . . . .
H18 H 0.243(4) 0.408(6) 1.047(2) 0.043(11) Uiso 1 1 d . . . . .
H20 H 0.435(5) 0.520(6) 0.797(2) 0.066(14) Uiso 1 1 d . . . . .
H21 H 0.588(5) 0.632(6) 0.716(2) 0.055(13) Uiso 1 1 d . . . . .
H22 H 0.819(5) 0.716(6) 0.760(2) 0.054(12) Uiso 1 1 d . . . . .
H23 H 0.899(5) 0.669(5) 0.875(2) 0.052(13) Uiso 1 1 d . . . . .
H24 H 0.746(5) 0.582(5) 0.953(2) 0.052(13) Uiso 1 1 d . . . . .
H26A H 0.626(4) -0.391(5) 0.4472(19) 0.032(10) Uiso 1 1 d . . . . .
H26B H 0.632(4) -0.547(5) 0.427(2) 0.038(10) Uiso 1 1 d . . . . .
H28A H 0.752(5) -0.649(6) 0.574(2) 0.058(13) Uiso 1 1 d . . . . .
H28B H 0.811(5) -0.688(7) 0.504(3) 0.061(16) Uiso 1 1 d . . . . .
H28C H 0.937(5) -0.631(6) 0.550(2) 0.063(13) Uiso 1 1 d . . . . .
H29A H 0.896(5) -0.353(7) 0.415(3) 0.068(15) Uiso 1 1 d . . . . .
H29B H 0.902(5) -0.518(7) 0.401(3) 0.075(16) Uiso 1 1 d . . . . .
H29C H 1.002(5) -0.451(6) 0.456(2) 0.054(13) Uiso 1 1 d . . . . .
H30A H 0.912(5) -0.364(6) 0.574(2) 0.057(13) Uiso 1 1 d . . . . .
H30B H 0.797(5) -0.261(7) 0.532(3) 0.076(17) Uiso 1 1 d . . . . .
H30C H 0.759(5) -0.378(5) 0.596(2) 0.046(11) 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 C19 1.832(3) . ?
P1 C10 1.841(3) . ?
P1 C13 1.840(3) . ?
O1 C6 1.220(4) . ?
O2 C25 1.224(4) . ?
O3 C34 1.417(5) . ?
O3 C31 1.416(5) . ?
N1 C5 1.338(4) . ?
N1 C1 1.341(4) . ?
N2 C6 1.372(4) . ?
N2 C5 1.393(4) . ?
N2 H2N 0.80(4) . ?
N3 C25 1.360(4) . ?
N3 C1 1.411(4) . ?
N3 H3N 0.83(4) . ?
C1 C2 1.384(5) . ?
C2 C3 1.393(5) . ?
C2 H2 1.05(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.99(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.99(4) . ?
C6 C7 1.484(5) . ?
C7 C12 1.390(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.381(5) . ?
C8 H8 0.95(5) . ?
C9 C10 1.399(5) . ?
C9 H9 1.01(4) . ?
C10 C11 1.383(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.99(4) . ?
C12 H12 0.94(3) . ?
C13 C14 1.380(5) . ?
C13 C18 1.389(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.96(4) . ?
C15 C16 1.380(6) . ?
C15 H15 1.03(5) . ?
C16 C17 1.377(7) . ?
C16 H16 1.05(4) . ?
C17 C18 1.391(6) . ?
C17 H17 0.94(4) . ?
C18 H18 0.98(5) . ?
C19 C20 1.383(5) . ?
C19 C24 1.401(5) . ?
C20 C21 1.383(5) . ?
C20 H20 0.95(5) . ?
C21 C22 1.383(6) . ?
C21 H21 1.01(5) . ?
C22 C23 1.377(6) . ?
C22 H22 0.87(5) . ?
C23 C24 1.379(6) . ?
C23 H23 0.87(4) . ?
C24 H24 0.91(4) . ?
C25 C26 1.513(4) . ?
C26 C27 1.552(5) . ?
C26 H26A 0.82(5) . ?
C26 H26B 1.00(4) . ?
C27 C28 1.519(6) . ?
C27 C29 1.523(5) . ?
C27 C30 1.531(5) . ?
C28 H28A 1.05(5) . ?
C28 H28B 0.84(6) . ?
C28 H28C 1.03(5) . ?
C29 H29A 1.06(6) . ?
C29 H29B 0.97(6) . ?
C29 H29C 0.86(5) . ?
C30 H30A 0.90(5) . ?
C30 H30B 1.04(6) . ?
C30 H30C 0.95(4) . ?
C31 C32 1.477(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.490(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 P1 C10 101.52(14) . . ?
C19 P1 C13 104.50(16) . . ?
C10 P1 C13 101.38(14) . . ?
C34 O3 C31 105.7(3) . . ?
C5 N1 C1 118.0(3) . . ?
C6 N2 C5 127.8(3) . . ?
C6 N2 H2N 120(3) . . ?
C5 N2 H2N 112(3) . . ?
C25 N3 C1 127.6(3) . . ?
C25 N3 H3N 121(2) . . ?
C1 N3 H3N 112(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 N3 111.1(3) . . ?
C2 C1 N3 125.1(3) . . ?
C1 C2 C3 116.5(3) . . ?
C1 C2 H2 120.7(18) . . ?
C3 C2 H2 122.8(18) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 118(2) . . ?
C2 C3 H3 120(2) . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 H4 125(3) . . ?
C5 C4 H4 117(3) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 N2 112.4(3) . . ?
C4 C5 N2 124.3(3) . . ?
O1 C6 N2 123.7(3) . . ?
O1 C6 C7 122.4(3) . . ?
N2 C6 C7 113.9(3) . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 C6 120.4(3) . . ?
C8 C7 C6 120.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 124(3) . . ?
C7 C8 H8 117(3) . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 115(3) . . ?
C10 C9 H9 123(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 P1 125.8(3) . . ?
C9 C10 P1 115.5(2) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 123(2) . . ?
C12 C11 H11 116(2) . . ?
C7 C12 C11 120.8(3) . . ?
C7 C12 H12 119(2) . . ?
C11 C12 H12 120(2) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 P1 125.2(2) . . ?
C18 C13 P1 115.1(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 116(3) . . ?
C15 C14 H14 124(3) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 117(2) . . ?
C14 C15 H15 123(2) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 123(3) . . ?
C15 C16 H16 116(3) . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 117(3) . . ?
C18 C17 H17 123(3) . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119(2) . . ?
C17 C18 H18 120(2) . . ?
C20 C19 C24 118.4(3) . . ?
C20 C19 P1 125.1(3) . . ?
C24 C19 P1 116.5(3) . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 121(3) . . ?
C21 C20 H20 117(3) . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 121(3) . . ?
C20 C21 H21 119(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 121(3) . . ?
C21 C22 H22 119(3) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 115(3) . . ?
C22 C23 H23 123(3) . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 117(3) . . ?
C19 C24 H24 122(3) . . ?
O2 C25 N3 122.8(3) . . ?
O2 C25 C26 122.2(3) . . ?
N3 C25 C26 114.9(3) . . ?
C25 C26 C27 114.3(3) . . ?
C25 C26 H26A 110(2) . . ?
C27 C26 H26A 108(3) . . ?
C25 C26 H26B 104(2) . . ?
C27 C26 H26B 108(2) . . ?
H26A C26 H26B 112(3) . . ?
C28 C27 C29 109.7(4) . . ?
C28 C27 C30 109.9(4) . . ?
C29 C27 C30 108.6(4) . . ?
C28 C27 C26 110.6(3) . . ?
C29 C27 C26 106.5(3) . . ?
C30 C27 C26 111.5(3) . . ?
C27 C28 H28A 114(3) . . ?
C27 C28 H28B 111(4) . . ?
H28A C28 H28B 103(4) . . ?
C27 C28 H28C 110(3) . . ?
H28A C28 H28C 112(4) . . ?
H28B C28 H28C 106(4) . . ?
C27 C29 H29A 114(3) . . ?
C27 C29 H29B 115(3) . . ?
H29A C29 H29B 101(4) . . ?
C27 C29 H29C 113(3) . . ?
H29A C29 H29C 104(4) . . ?
H29B C29 H29C 109(4) . . ?
C27 C30 H30A 109(3) . . ?
C27 C30 H30B 109(3) . . ?
H30A C30 H30B 112(4) . . ?
C27 C30 H30C 111(3) . . ?
H30A C30 H30C 101(4) . . ?
H30B C30 H30C 114(4) . . ?
O3 C31 C32 106.9(4) . . ?
O3 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O3 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 C33 106.9(4) . . ?
C31 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 102.6(4) . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.2 . . ?
O3 C34 C33 106.1(3) . . ?
O3 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O3 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?

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
C5 N1 C1 C2 0.0(5) . . . . ?
C5 N1 C1 N3 -179.9(3) . . . . ?
C25 N3 C1 N1 159.8(3) . . . . ?
C25 N3 C1 C2 -20.1(5) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N3 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
C1 N1 C5 N2 176.3(3) . . . . ?
C3 C4 C5 N1 1.0(5) . . . . ?
C3 C4 C5 N2 -175.7(3) . . . . ?
C6 N2 C5 N1 162.5(3) . . . . ?
C6 N2 C5 C4 -20.5(5) . . . . ?
C5 N2 C6 O1 -7.4(5) . . . . ?
C5 N2 C6 C7 171.9(3) . . . . ?
O1 C6 C7 C12 -44.0(5) . . . . ?
N2 C6 C7 C12 136.7(3) . . . . ?
O1 C6 C7 C8 133.0(3) . . . . ?
N2 C6 C7 C8 -46.3(4) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C8 C9 -176.0(3) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C8 C9 C10 P1 177.9(2) . . . . ?
C19 P1 C10 C11 -94.5(3) . . . . ?
C13 P1 C10 C11 13.1(3) . . . . ?
C19 P1 C10 C9 88.8(3) . . . . ?
C13 P1 C10 C9 -163.7(2) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
P1 C10 C11 C12 -176.1(2) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
C6 C7 C12 C11 177.5(3) . . . . ?
C10 C11 C12 C7 -1.2(5) . . . . ?
C19 P1 C13 C14 -0.9(3) . . . . ?
C10 P1 C13 C14 -106.1(3) . . . . ?
C19 P1 C13 C18 -173.8(3) . . . . ?
C10 P1 C13 C18 81.0(3) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
P1 C13 C14 C15 -173.0(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
P1 C13 C18 C17 173.5(3) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
C10 P1 C19 C20 32.4(4) . . . . ?
C13 P1 C19 C20 -72.7(4) . . . . ?
C10 P1 C19 C24 -144.9(3) . . . . ?
C13 P1 C19 C24 110.0(3) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
P1 C19 C20 C21 -178.1(3) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C19 -0.9(7) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
P1 C19 C24 C23 178.6(4) . . . . ?
C1 N3 C25 O2 9.0(5) . . . . ?
C1 N3 C25 C26 -170.3(3) . . . . ?
O2 C25 C26 C27 -90.1(4) . . . . ?
N3 C25 C26 C27 89.3(4) . . . . ?
C25 C26 C27 C28 55.7(4) . . . . ?
C25 C26 C27 C29 174.8(3) . . . . ?
C25 C26 C27 C30 -67.0(4) . . . . ?
C34 O3 C31 C32 31.2(5) . . . . ?
O3 C31 C32 C33 -14.8(7) . . . . ?
C31 C32 C33 C34 -6.1(6) . . . . ?
C31 O3 C34 C33 -35.2(4) . . . . ?
C32 C33 C34 O3 25.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C32 H32B O1 0.99 2.56 3.462(6) 151.1 1_655
C2 H2 O2 1.05(4) 2.30(3) 2.891(4) 114(2) .
N2 H2N O3 0.80(4) 2.18(4) 2.963(4) 167(4) .
N3 H3N O2 0.83(4) 2.09(4) 2.896(4) 163(3) 2_656
C4 H4 O1 0.99(4) 2.30(5) 2.931(4) 121(4) .
C26 H26A O2 0.82(5) 2.65(5) 3.343(4) 143(3) 2_656
C26 H26B N1 1.00(4) 2.49(5) 3.463(4) 165(3) 2_646

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_cu_mplu31_0m
_database_code_depnum_ccdc_archive 'CCDC 1488914'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 N3 O3 P'
_chemical_formula_weight         567.64

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4191(3)
_cell_length_b                   9.3670(3)
_cell_length_c                   32.2457(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.250(2)
_cell_angle_gamma                90
_cell_volume                     3133.84(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8147
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      66.65

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19136
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         66.643
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5539
_reflns_number_gt                4859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+0.8932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5539
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.68860(3) 0.05058(4) 0.02621(2) 0.02527(12) Uani 1 1 d . . . . .
O1 O 0.49870(12) 0.97053(12) 0.23353(4) 0.0393(3) Uani 1 1 d . . . . .
O2 O 1.01096(11) 0.50047(13) 0.13653(4) 0.0440(3) Uani 1 1 d . . . . .
N1 N 0.67498(12) 0.62396(13) 0.18057(4) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.54292(13) 0.73679(14) 0.22326(4) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.79370(12) 0.48713(14) 0.13907(4) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.64546(15) 0.74843(16) 0.19777(5) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.71134(17) 0.87440(18) 0.19168(6) 0.0357(4) Uani 1 1 d . . . . .
C3 C 0.81260(18) 0.86804(18) 0.16683(6) 0.0391(4) Uani 1 1 d . . . . .
C4 C 0.84578(16) 0.74137(18) 0.14898(5) 0.0335(4) Uani 1 1 d . . . . .
C5 C 0.77346(14) 0.62172(16) 0.15681(4) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.47454(15) 0.84438(16) 0.23923(5) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.36505(15) 0.79927(17) 0.26382(5) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.23295(16) 0.78626(19) 0.23785(5) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.2344(2) 0.6585(3) 0.20821(7) 0.0535(5) Uani 1 1 d . . . . .
C10 C 0.13094(19) 0.7586(3) 0.26796(7) 0.0464(5) Uani 1 1 d . . . . .
C11 C 0.2005(2) 0.9226(3) 0.21350(9) 0.0636(7) Uani 1 1 d . . . . .
C12 C 0.90996(14) 0.43460(17) 0.13006(5) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.90932(13) 0.28722(16) 0.11196(4) 0.0252(3) Uani 1 1 d . . . . .
C14 C 1.01658(14) 0.20075(17) 0.12281(5) 0.0285(3) Uani 1 1 d . . . . .
C15 C 1.02473(15) 0.06691(17) 0.10532(5) 0.0297(3) Uani 1 1 d . . . . .
C16 C 0.92795(14) 0.01836(17) 0.07619(5) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.82025(14) 0.10279(16) 0.06519(4) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.81077(14) 0.23653(16) 0.08373(4) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.72225(14) -0.13871(16) 0.01734(5) 0.0277(3) Uani 1 1 d . . . . .
C20 C 0.67051(18) -0.23671(19) 0.04375(6) 0.0398(4) Uani 1 1 d . . . . .
C21 C 0.6848(2) -0.3821(2) 0.03785(7) 0.0524(5) Uani 1 1 d . . . . .
C22 C 0.7506(2) -0.4311(2) 0.00538(7) 0.0524(5) Uani 1 1 d . . . . .
C23 C 0.8039(2) -0.3354(2) -0.02058(6) 0.0464(5) Uani 1 1 d . . . . .
C24 C 0.78954(17) -0.18990(19) -0.01486(5) 0.0358(4) Uani 1 1 d . . . . .
C25 C 0.74054(14) 0.13585(16) -0.02069(5) 0.0270(3) Uani 1 1 d . . . . .
C26 C 0.65690(17) 0.12733(19) -0.05704(5) 0.0361(4) Uani 1 1 d . . . . .
C27 C 0.68479(19) 0.1963(2) -0.09302(6) 0.0430(4) Uani 1 1 d . . . . .
C28 C 0.79554(18) 0.2780(2) -0.09329(6) 0.0401(4) Uani 1 1 d . . . . .
C29 C 0.87997(17) 0.28607(18) -0.05778(5) 0.0351(4) Uani 1 1 d . . . . .
C30 C 0.85325(15) 0.21472(17) -0.02169(5) 0.0301(3) Uani 1 1 d . . . . .
O1S O 0.55261(11) 0.34206(14) 0.12071(5) 0.0487(4) Uani 1 1 d . . . . .
C1S C 0.44319(19) 0.4353(2) 0.11960(8) 0.0528(5) Uani 1 1 d . . . . .
C2S C 0.3519(2) 0.3608(3) 0.14553(9) 0.0602(6) Uani 1 1 d . . . . .
C3S C 0.3755(2) 0.2046(3) 0.13722(10) 0.0595(6) Uani 1 1 d . . . . .
C4S C 0.5068(2) 0.1993(2) 0.12199(9) 0.0522(5) Uani 1 1 d . . . . .
H1SA H 0.401(3) 0.444(3) 0.0883(9) 0.084(9) Uiso 1 1 d . . . . .
H1SB H 0.471(2) 0.529(3) 0.1302(7) 0.064(7) Uiso 1 1 d . . . . .
H2 H 0.6895(18) 0.962(2) 0.2036(6) 0.037(5) Uiso 1 1 d . . . . .
H2N H 0.525(2) 0.649(2) 0.2304(7) 0.051(6) Uiso 1 1 d . . . . .
H2SA H 0.383(3) 0.380(4) 0.1790(12) 0.127(12) Uiso 1 1 d . . . . .
H2SB H 0.270(3) 0.392(3) 0.1384(9) 0.083(8) Uiso 1 1 d . . . . .
H3 H 0.858(2) 0.956(2) 0.1620(7) 0.058(6) Uiso 1 1 d . . . . .
H3N H 0.7298(18) 0.432(2) 0.1363(5) 0.031(5) Uiso 1 1 d . . . . .
H3SA H 0.376(4) 0.147(4) 0.1617(12) 0.126(13) Uiso 1 1 d . . . . .
H3SB H 0.321(3) 0.166(3) 0.1174(10) 0.093(10) Uiso 1 1 d . . . . .
H4 H 0.9118(18) 0.737(2) 0.1319(6) 0.038(5) Uiso 1 1 d . . . . .
H4SA H 0.571(3) 0.138(3) 0.1372(10) 0.099(10) Uiso 1 1 d . . . . .
H4SB H 0.502(2) 0.168(3) 0.0950(8) 0.065(7) Uiso 1 1 d . . . . .
H7A H 0.3591(16) 0.8715(19) 0.2855(5) 0.028(4) Uiso 1 1 d . . . . .
H7B H 0.3846(17) 0.707(2) 0.2770(6) 0.033(5) Uiso 1 1 d . . . . .
H9A H 0.253(3) 0.562(3) 0.2260(9) 0.094(9) Uiso 1 1 d . . . . .
H9B H 0.144(2) 0.650(3) 0.1932(8) 0.068(7) Uiso 1 1 d . . . . .
H9C H 0.299(2) 0.678(3) 0.1874(8) 0.068(7) Uiso 1 1 d . . . . .
H10A H 0.149(3) 0.673(3) 0.2842(9) 0.078(8) Uiso 1 1 d . . . . .
H10B H 0.044(2) 0.742(2) 0.2530(7) 0.059(6) Uiso 1 1 d . . . . .
H10C H 0.126(2) 0.843(3) 0.2861(8) 0.071(8) Uiso 1 1 d . . . . .
H11A H 0.111(3) 0.916(3) 0.1997(9) 0.084(8) Uiso 1 1 d . . . . .
H11B H 0.197(2) 1.003(3) 0.2346(7) 0.053(6) Uiso 1 1 d . . . . .
H11C H 0.262(3) 0.947(3) 0.1931(8) 0.073(8) Uiso 1 1 d . . . . .
H14 H 1.0828(17) 0.2352(19) 0.1418(6) 0.032(4) Uiso 1 1 d . . . . .
H15 H 1.0986(18) 0.007(2) 0.1128(6) 0.035(5) Uiso 1 1 d . . . . .
H16 H 0.9332(16) -0.0747(19) 0.0629(5) 0.028(4) Uiso 1 1 d . . . . .
H18 H 0.7378(17) 0.299(2) 0.0763(5) 0.030(4) Uiso 1 1 d . . . . .
H20 H 0.623(2) -0.202(2) 0.0670(7) 0.054(6) Uiso 1 1 d . . . . .
H21 H 0.648(2) -0.449(3) 0.0557(8) 0.070(7) Uiso 1 1 d . . . . .
H22 H 0.759(2) -0.530(3) 0.0008(7) 0.064(7) Uiso 1 1 d . . . . .
H23 H 0.851(2) -0.366(2) -0.0418(7) 0.055(6) Uiso 1 1 d . . . . .
H24 H 0.8259(19) -0.125(2) -0.0335(6) 0.046(6) Uiso 1 1 d . . . . .
H26 H 0.579(2) 0.072(2) -0.0576(6) 0.050(6) Uiso 1 1 d . . . . .
H27 H 0.627(2) 0.194(2) -0.1170(7) 0.052(6) Uiso 1 1 d . . . . .
H28 H 0.815(2) 0.329(2) -0.1189(7) 0.054(6) Uiso 1 1 d . . . . .
H29 H 0.959(2) 0.338(2) -0.0569(6) 0.041(5) Uiso 1 1 d . . . . .
H30 H 0.9128(17) 0.2210(19) 0.0025(6) 0.030(4) 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 C25 1.8353(16) . ?
P1 C19 1.8349(16) . ?
P1 C17 1.8397(15) . ?
O1 C6 1.2256(19) . ?
O2 C12 1.2212(19) . ?
N1 C5 1.3357(19) . ?
N1 C1 1.3390(19) . ?
N2 C6 1.362(2) . ?
N2 C1 1.4104(19) . ?
N2 H2N 0.88(2) . ?
N3 C12 1.3632(19) . ?
N3 C5 1.4082(19) . ?
N3 H3N 0.840(19) . ?
C1 C2 1.388(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.94(2) . ?
C3 C4 1.377(2) . ?
C3 H3 0.97(2) . ?
C4 C5 1.386(2) . ?
C4 H4 0.92(2) . ?
C6 C7 1.508(2) . ?
C7 C8 1.549(2) . ?
C7 H7A 0.978(18) . ?
C7 H7B 0.975(19) . ?
C8 C11 1.521(3) . ?
C8 C10 1.526(2) . ?
C8 C9 1.532(3) . ?
C9 H9A 1.08(3) . ?
C9 H9B 1.02(3) . ?
C9 H9C 1.01(3) . ?
C10 H10A 0.97(3) . ?
C10 H10B 1.00(2) . ?
C10 H10C 0.99(3) . ?
C11 H11A 1.00(3) . ?
C11 H11B 1.02(2) . ?
C11 H11C 0.98(3) . ?
C12 C13 1.499(2) . ?
C13 C18 1.392(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.937(18) . ?
C15 C16 1.390(2) . ?
C15 H15 0.963(19) . ?
C16 C17 1.392(2) . ?
C16 H16 0.974(18) . ?
C17 C18 1.396(2) . ?
C18 H18 0.972(18) . ?
C19 C24 1.390(2) . ?
C19 C20 1.394(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.99(2) . ?
C21 C22 1.381(3) . ?
C21 H21 0.96(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.94(2) . ?
C23 C24 1.385(3) . ?
C23 H23 0.92(2) . ?
C24 H24 0.95(2) . ?
C25 C30 1.390(2) . ?
C25 C26 1.397(2) . ?
C26 C27 1.382(3) . ?
C26 H26 0.96(2) . ?
C27 C28 1.385(3) . ?
C27 H27 0.94(2) . ?
C28 C29 1.381(3) . ?
C28 H28 0.99(2) . ?
C29 C30 1.392(2) . ?
C29 H29 0.96(2) . ?
C30 H30 0.953(18) . ?
O1S C4S 1.422(2) . ?
O1S C1S 1.434(2) . ?
C1S C2S 1.495(3) . ?
C1S H1SA 1.07(3) . ?
C1S H1SB 0.97(3) . ?
C2S C3S 1.512(3) . ?
C2S H2SA 1.11(4) . ?
C2S H2SB 0.91(3) . ?
C3S C4S 1.496(3) . ?
C3S H3SA 0.96(4) . ?
C3S H3SB 0.89(3) . ?
C4S H4SA 0.98(3) . ?
C4S H4SB 0.92(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C19 102.53(7) . . ?
C25 P1 C17 100.93(7) . . ?
C19 P1 C17 102.84(7) . . ?
C5 N1 C1 117.97(13) . . ?
C6 N2 C1 127.84(13) . . ?
C6 N2 H2N 117.9(14) . . ?
C1 N2 H2N 114.2(14) . . ?
C12 N3 C5 125.36(13) . . ?
C12 N3 H3N 117.9(12) . . ?
C5 N3 H3N 116.4(12) . . ?
N1 C1 C2 123.10(14) . . ?
N1 C1 N2 112.90(13) . . ?
C2 C1 N2 123.98(14) . . ?
C3 C2 C1 117.30(15) . . ?
C3 C2 H2 120.0(12) . . ?
C1 C2 H2 122.7(12) . . ?
C4 C3 C2 120.89(16) . . ?
C4 C3 H3 121.4(13) . . ?
C2 C3 H3 117.8(13) . . ?
C3 C4 C5 117.33(15) . . ?
C3 C4 H4 121.0(12) . . ?
C5 C4 H4 121.7(12) . . ?
N1 C5 C4 123.40(14) . . ?
N1 C5 N3 113.48(13) . . ?
C4 C5 N3 123.07(13) . . ?
O1 C6 N2 122.33(14) . . ?
O1 C6 C7 121.65(14) . . ?
N2 C6 C7 116.01(13) . . ?
C6 C7 C8 114.53(12) . . ?
C6 C7 H7A 106.4(10) . . ?
C8 C7 H7A 109.2(10) . . ?
C6 C7 H7B 109.9(11) . . ?
C8 C7 H7B 107.9(11) . . ?
H7A C7 H7B 108.9(14) . . ?
C11 C8 C10 109.62(18) . . ?
C11 C8 C9 110.37(18) . . ?
C10 C8 C9 108.15(16) . . ?
C11 C8 C7 110.97(16) . . ?
C10 C8 C7 107.79(13) . . ?
C9 C8 C7 109.86(15) . . ?
C8 C9 H9A 109.7(15) . . ?
C8 C9 H9B 107.0(14) . . ?
H9A C9 H9B 107(2) . . ?
C8 C9 H9C 108.6(14) . . ?
H9A C9 H9C 114(2) . . ?
H9B C9 H9C 109.9(19) . . ?
C8 C10 H10A 111.6(16) . . ?
C8 C10 H10B 111.8(13) . . ?
H10A C10 H10B 105(2) . . ?
C8 C10 H10C 108.4(15) . . ?
H10A C10 H10C 111(2) . . ?
H10B C10 H10C 109(2) . . ?
C8 C11 H11A 109.3(16) . . ?
C8 C11 H11B 107.2(13) . . ?
H11A C11 H11B 105(2) . . ?
C8 C11 H11C 114.3(15) . . ?
H11A C11 H11C 111(2) . . ?
H11B C11 H11C 110(2) . . ?
O2 C12 N3 123.36(14) . . ?
O2 C12 C13 120.33(13) . . ?
N3 C12 C13 116.30(13) . . ?
C18 C13 C14 119.40(14) . . ?
C18 C13 C12 123.07(13) . . ?
C14 C13 C12 117.46(13) . . ?
C15 C14 C13 120.09(14) . . ?
C15 C14 H14 120.7(11) . . ?
C13 C14 H14 119.2(11) . . ?
C14 C15 C16 120.35(14) . . ?
C14 C15 H15 120.0(11) . . ?
C16 C15 H15 119.6(11) . . ?
C15 C16 C17 120.29(14) . . ?
C15 C16 H16 121.5(10) . . ?
C17 C16 H16 118.2(10) . . ?
C16 C17 C18 119.19(13) . . ?
C16 C17 P1 123.80(12) . . ?
C18 C17 P1 116.99(11) . . ?
C13 C18 C17 120.63(14) . . ?
C13 C18 H18 118.0(10) . . ?
C17 C18 H18 121.3(10) . . ?
C24 C19 C20 118.62(15) . . ?
C24 C19 P1 124.50(13) . . ?
C20 C19 P1 116.80(12) . . ?
C21 C20 C19 120.74(18) . . ?
C21 C20 H20 119.7(13) . . ?
C19 C20 H20 119.5(13) . . ?
C22 C21 C20 119.84(19) . . ?
C22 C21 H21 119.4(15) . . ?
C20 C21 H21 120.7(15) . . ?
C23 C22 C21 120.01(18) . . ?
C23 C22 H22 119.5(15) . . ?
C21 C22 H22 120.5(15) . . ?
C22 C23 C24 120.34(19) . . ?
C22 C23 H23 121.2(14) . . ?
C24 C23 H23 118.4(14) . . ?
C23 C24 C19 120.44(17) . . ?
C23 C24 H24 119.0(13) . . ?
C19 C24 H24 120.5(13) . . ?
C30 C25 C26 118.31(15) . . ?
C30 C25 P1 124.31(12) . . ?
C26 C25 P1 117.27(12) . . ?
C27 C26 C25 120.97(17) . . ?
C27 C26 H26 118.6(13) . . ?
C25 C26 H26 120.4(13) . . ?
C26 C27 C28 120.20(17) . . ?
C26 C27 H27 120.9(13) . . ?
C28 C27 H27 118.8(13) . . ?
C29 C28 C27 119.51(17) . . ?
C29 C28 H28 120.2(13) . . ?
C27 C28 H28 120.3(12) . . ?
C28 C29 C30 120.40(17) . . ?
C28 C29 H29 122.4(12) . . ?
C30 C29 H29 117.2(12) . . ?
C25 C30 C29 120.56(16) . . ?
C25 C30 H30 120.1(11) . . ?
C29 C30 H30 119.3(11) . . ?
C4S O1S C1S 107.76(14) . . ?
O1S C1S C2S 104.29(18) . . ?
O1S C1S H1SA 109.3(15) . . ?
C2S C1S H1SA 109.5(15) . . ?
O1S C1S H1SB 109.3(14) . . ?
C2S C1S H1SB 113.9(14) . . ?
H1SA C1S H1SB 110(2) . . ?
C1S C2S C3S 103.32(18) . . ?
C1S C2S H2SA 109.2(19) . . ?
C3S C2S H2SA 106.8(19) . . ?
C1S C2S H2SB 109.9(18) . . ?
C3S C2S H2SB 115.2(18) . . ?
H2SA C2S H2SB 112(3) . . ?
C4S C3S C2S 104.97(17) . . ?
C4S C3S H3SA 108(2) . . ?
C2S C3S H3SA 113(2) . . ?
C4S C3S H3SB 107(2) . . ?
C2S C3S H3SB 115(2) . . ?
H3SA C3S H3SB 109(3) . . ?
O1S C4S C3S 107.35(17) . . ?
O1S C4S H4SA 110.6(18) . . ?
C3S C4S H4SA 117.3(19) . . ?
O1S C4S H4SB 105.5(16) . . ?
C3S C4S H4SB 110.4(16) . . ?
H4SA C4S H4SB 105(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
C5 N1 C1 C2 0.7(2) . . . . ?
C5 N1 C1 N2 -177.99(13) . . . . ?
C6 N2 C1 N1 -167.41(15) . . . . ?
C6 N2 C1 C2 13.9(3) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
N2 C1 C2 C3 177.96(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C1 N1 C5 C4 -0.3(2) . . . . ?
C1 N1 C5 N3 -177.93(13) . . . . ?
C3 C4 C5 N1 -0.2(3) . . . . ?
C3 C4 C5 N3 177.23(16) . . . . ?
C12 N3 C5 N1 -149.06(15) . . . . ?
C12 N3 C5 C4 33.3(2) . . . . ?
C1 N2 C6 O1 -1.9(3) . . . . ?
C1 N2 C6 C7 176.99(14) . . . . ?
O1 C6 C7 C8 87.14(19) . . . . ?
N2 C6 C7 C8 -91.74(17) . . . . ?
C6 C7 C8 C11 -52.9(2) . . . . ?
C6 C7 C8 C10 -172.99(15) . . . . ?
C6 C7 C8 C9 69.38(19) . . . . ?
C5 N3 C12 O2 -0.1(3) . . . . ?
C5 N3 C12 C13 178.91(13) . . . . ?
O2 C12 C13 C18 -143.46(16) . . . . ?
N3 C12 C13 C18 37.5(2) . . . . ?
O2 C12 C13 C14 33.4(2) . . . . ?
N3 C12 C13 C14 -145.65(14) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
C12 C13 C14 C15 -176.41(14) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 C15 C16 C17 -1.7(2) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C16 C17 P1 178.60(12) . . . . ?
C25 P1 C17 C16 -94.23(13) . . . . ?
C19 P1 C17 C16 11.48(14) . . . . ?
C25 P1 C17 C18 84.37(12) . . . . ?
C19 P1 C17 C18 -169.92(11) . . . . ?
C14 C13 C18 C17 -2.2(2) . . . . ?
C12 C13 C18 C17 174.57(13) . . . . ?
C16 C17 C18 C13 1.9(2) . . . . ?
P1 C17 C18 C13 -176.73(11) . . . . ?
C25 P1 C19 C24 8.72(15) . . . . ?
C17 P1 C19 C24 -95.75(14) . . . . ?
C25 P1 C19 C20 -167.94(13) . . . . ?
C17 P1 C19 C20 87.58(14) . . . . ?
C24 C19 C20 C21 -0.6(3) . . . . ?
P1 C19 C20 C21 176.30(16) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
P1 C19 C24 C23 -176.21(14) . . . . ?
C19 P1 C25 C30 -105.37(14) . . . . ?
C17 P1 C25 C30 0.58(15) . . . . ?
C19 P1 C25 C26 78.57(13) . . . . ?
C17 P1 C25 C26 -175.48(12) . . . . ?
C30 C25 C26 C27 -0.5(2) . . . . ?
P1 C25 C26 C27 175.84(14) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 2.2(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C26 C25 C30 C29 1.6(2) . . . . ?
P1 C25 C30 C29 -174.45(12) . . . . ?
C28 C29 C30 C25 -0.8(2) . . . . ?
C4S O1S C1S C2S 34.3(2) . . . . ?
O1S C1S C2S C3S -33.8(3) . . . . ?
C1S C2S C3S C4S 21.4(3) . . . . ?
C1S O1S C4S C3S -20.5(3) . . . . ?
C2S C3S C4S O1S -1.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 0.94(2) 2.290(19) 2.844(2) 117.0(14) .
N2 H2N O1 0.88(2) 2.06(2) 2.9087(18) 160.8(19) 2_645
N3 H3N O1S 0.840(19) 2.050(19) 2.8696(17) 164.9(17) .
C7 H7A N1 0.978(18) 2.644(18) 3.574(2) 159.1(13) 2_655
C7 H7B O1 0.975(19) 2.567(19) 3.3886(19) 142.0(14) 2_645
C18 H18 O1S 0.972(18) 2.539(18) 3.1970(19) 125.0(13) .

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_cu_Mplu35_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1488915'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H46 N3 O4 P'
_chemical_formula_weight         639.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   41.6643(9)
_cell_length_b                   9.4992(2)
_cell_length_c                   18.7706(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.6610(10)
_cell_angle_gamma                90
_cell_volume                     7078.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      66.59

_exptl_crystal_description       cut-prizm
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33232
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         66.604
_diffrn_reflns_theta_full        66.604
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6260
_reflns_number_gt                5439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+6.4492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6260
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.06934(2) 0.67223(5) 0.46574(2) 0.02796(14) Uani 1 1 d . . . . .
O1 O 0.24034(3) 1.39342(14) 0.75265(9) 0.0418(4) Uani 1 1 d . . . . .
O2 O 0.08675(3) 0.92308(13) 0.54352(7) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.17475(3) 1.05292(15) 0.69294(8) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.22561(4) 1.16320(16) 0.73720(9) 0.0306(3) Uani 1 1 d . . . . .
N3 N 0.12680(4) 0.91971(16) 0.65745(9) 0.0289(3) Uani 1 1 d . . . . .
C1 C 0.19136(4) 1.17389(18) 0.69543(10) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.17659(5) 1.2962(2) 0.65979(13) 0.0401(5) Uani 1 1 d . . . . .
C3 C 0.14272(5) 1.2885(2) 0.61916(13) 0.0456(5) Uani 1 1 d . . . . .
C4 C 0.12498(5) 1.1651(2) 0.61431(12) 0.0381(5) Uani 1 1 d . . . . .
C5 C 0.14219(4) 1.04964(18) 0.65304(10) 0.0279(4) Uani 1 1 d . . . . .
C6 C 0.24776(4) 1.26874(19) 0.76485(10) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.28220(4) 1.22246(19) 0.81247(10) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.28704(5) 1.2220(2) 0.89759(11) 0.0343(4) Uani 1 1 d . . . . .
C9 C 0.28276(7) 1.3701(3) 0.92514(14) 0.0503(6) Uani 1 1 d . . . . .
C10 C 0.32313(6) 1.1724(3) 0.93639(13) 0.0437(5) Uani 1 1 d . . . . .
C11 C 0.26251(6) 1.1203(3) 0.91665(14) 0.0527(6) Uani 1 1 d . . . . .
C12 C 0.09975(4) 0.86477(18) 0.60325(10) 0.0263(4) Uani 1 1 d . . . . .
C13 C 0.08702(4) 0.72669(19) 0.62189(10) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.07228(4) 0.63060(19) 0.56395(9) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.06048(4) 0.5031(2) 0.58329(10) 0.0313(4) Uani 1 1 d . . . . .
C16 C 0.06183(5) 0.4736(2) 0.65662(11) 0.0351(4) Uani 1 1 d . . . . .
C17 C 0.07498(5) 0.5707(2) 0.71222(11) 0.0369(4) Uani 1 1 d . . . . .
C18 C 0.08784(5) 0.6963(2) 0.69506(10) 0.0325(4) Uani 1 1 d . . . . .
C19 C 0.05922(5) 0.4968(2) 0.42306(10) 0.0319(4) Uani 1 1 d . . . . .
C20 C 0.08624(6) 0.4066(2) 0.42984(12) 0.0444(5) Uani 1 1 d . . . . .
C21 C 0.08099(8) 0.2703(3) 0.40208(15) 0.0597(7) Uani 1 1 d . . . . .
C22 C 0.04899(7) 0.2242(3) 0.36529(14) 0.0577(6) Uani 1 1 d . . . . .
C23 C 0.02196(7) 0.3134(3) 0.35592(14) 0.0507(6) Uani 1 1 d . . . . .
C24 C 0.02703(5) 0.4485(2) 0.38479(12) 0.0406(5) Uani 1 1 d . . . . .
C25 C 0.02823(4) 0.76129(19) 0.43431(10) 0.0283(4) Uani 1 1 d . . . . .
C26 C 0.01779(6) 0.8135(3) 0.36187(12) 0.0438(5) Uani 1 1 d . . . . .
C27 C -0.01201(6) 0.8889(3) 0.33578(12) 0.0465(5) Uani 1 1 d . . . . .
C28 C -0.03174(5) 0.9133(2) 0.38123(12) 0.0374(4) Uani 1 1 d . . . . .
C29 C -0.02209(5) 0.8602(2) 0.45274(11) 0.0363(4) Uani 1 1 d . . . . .
C30 C 0.00764(5) 0.7841(2) 0.47884(11) 0.0325(4) Uani 1 1 d . . . . .
O1S O 0.16509(4) 0.22539(17) 0.30158(9) 0.0525(4) Uani 1 1 d . . . . .
C1S C 0.16576(8) 0.3685(3) 0.32365(19) 0.0725(8) Uani 1 1 d . . . . .
H1SA H 0.1441 0.3944 0.3317 0.087 Uiso 1 1 calc R U . . .
H1SB H 0.1694 0.4303 0.2843 0.087 Uiso 1 1 calc R U . . .
C2S C 0.19269(14) 0.3845(6) 0.3914(4) 0.186(3) Uani 1 1 d . . . . .
H2SA H 0.1840 0.4213 0.4313 0.223 Uiso 1 1 calc R U . . .
H2SB H 0.2096 0.4517 0.3840 0.223 Uiso 1 1 calc R U . . .
C3S C 0.20788(15) 0.2485(7) 0.4121(3) 0.194(4) Uani 1 1 d . . . . .
H3SA H 0.2326 0.2548 0.4227 0.233 Uiso 1 1 calc R U . . .
H3SB H 0.2030 0.2135 0.4574 0.233 Uiso 1 1 calc R U . . .
C4S C 0.19379(6) 0.1549(3) 0.35036(14) 0.0570(6) Uani 1 1 d . . . . .
H4SA H 0.2105 0.1344 0.3239 0.068 Uiso 1 1 calc R U . . .
H4SB H 0.1869 0.0651 0.3682 0.068 Uiso 1 1 calc R U . . .
O2S O 0.34166(6) 0.3367(3) 0.11592(17) 0.0960(8) Uani 1 1 d . . . . .
C5S C 0.36286(13) 0.2312(4) 0.1664(2) 0.1013(14) Uani 1 1 d . . . . .
H5SA H 0.3644 0.1452 0.1379 0.122 Uiso 1 1 calc R U . . .
H5SB H 0.3526 0.2054 0.2058 0.122 Uiso 1 1 calc R U . . .
C6S C 0.39693(10) 0.2900(4) 0.20118(18) 0.0819(10) Uani 1 1 d . . . . .
H6SA H 0.4145 0.2284 0.1921 0.098 Uiso 1 1 calc R U . . .
H6SB H 0.4016 0.3024 0.2557 0.098 Uiso 1 1 calc R U . . .
C7S C 0.39563(10) 0.4291(3) 0.1629(2) 0.0883(11) Uani 1 1 d . . . . .
H7SA H 0.3931 0.5071 0.1957 0.106 Uiso 1 1 calc R U . . .
H7SB H 0.4163 0.4449 0.1485 0.106 Uiso 1 1 calc R U . . .
C8S C 0.36564(8) 0.4187(3) 0.0957(2) 0.0781(9) Uani 1 1 d . . . . .
H8SA H 0.3565 0.5135 0.0794 0.094 Uiso 1 1 calc R U . . .
H8SB H 0.3718 0.3736 0.0540 0.094 Uiso 1 1 calc R U . . .
H2 H 0.1903(6) 1.377(3) 0.6610(13) 0.045(6) Uiso 1 1 d . . . . .
H2N H 0.2326(6) 1.079(3) 0.7433(12) 0.038(6) Uiso 1 1 d . . . . .
H3 H 0.1307(7) 1.373(3) 0.5927(15) 0.056(7) Uiso 1 1 d . . . . .
H3N H 0.1375(6) 0.868(2) 0.6925(12) 0.034(6) Uiso 1 1 d . . . . .
H4 H 0.1021(7) 1.157(3) 0.5877(15) 0.054(7) Uiso 1 1 d . . . . .
H7A H 0.2863(5) 1.126(2) 0.7974(12) 0.033(5) Uiso 1 1 d . . . . .
H7B H 0.2983(5) 1.288(2) 0.8036(12) 0.034(5) Uiso 1 1 d . . . . .
H9A H 0.2996(9) 1.440(4) 0.9123(19) 0.090(11) Uiso 1 1 d . . . . .
H9B H 0.2869(7) 1.366(3) 0.9816(17) 0.065(8) Uiso 1 1 d . . . . .
H9C H 0.2605(7) 1.404(3) 0.9044(15) 0.056(7) Uiso 1 1 d . . . . .
H10A H 0.3276(7) 1.076(3) 0.9211(15) 0.061(8) Uiso 1 1 d . . . . .
H10B H 0.3277(7) 1.172(3) 0.9903(17) 0.060(8) Uiso 1 1 d . . . . .
H10C H 0.3388(7) 1.237(3) 0.9248(14) 0.055(7) Uiso 1 1 d . . . . .
H11A H 0.2646(7) 1.020(3) 0.8970(16) 0.067(8) Uiso 1 1 d . . . . .
H11B H 0.2385(8) 1.150(3) 0.8946(17) 0.069(8) Uiso 1 1 d . . . . .
H11C H 0.2675(7) 1.116(3) 0.9748(16) 0.061(7) Uiso 1 1 d . . . . .
H15 H 0.0504(5) 0.432(2) 0.5455(12) 0.034(5) Uiso 1 1 d . . . . .
H16 H 0.0533(6) 0.392(3) 0.6681(12) 0.040(6) Uiso 1 1 d . . . . .
H17 H 0.0749(6) 0.549(3) 0.7590(15) 0.055(7) Uiso 1 1 d . . . . .
H18 H 0.0974(5) 0.765(2) 0.7348(12) 0.037(6) Uiso 1 1 d . . . . .
H20 H 0.1080(7) 0.438(3) 0.4549(14) 0.049(7) Uiso 1 1 d . . . . .
H21 H 0.0983(8) 0.212(4) 0.4100(17) 0.076(9) Uiso 1 1 d . . . . .
H22 H 0.0462(8) 0.126(3) 0.3484(17) 0.074(9) Uiso 1 1 d . . . . .
H23 H -0.0006(7) 0.279(3) 0.3297(14) 0.052(7) Uiso 1 1 d . . . . .
H24 H 0.0079(6) 0.508(3) 0.3801(14) 0.054(7) Uiso 1 1 d . . . . .
H26 H 0.0318(7) 0.793(3) 0.3282(15) 0.059(7) Uiso 1 1 d . . . . .
H27 H -0.0172(7) 0.926(3) 0.2877(17) 0.065(8) Uiso 1 1 d . . . . .
H28 H -0.0516(6) 0.965(3) 0.3641(13) 0.042(6) Uiso 1 1 d . . . . .
H29 H -0.0354(6) 0.878(3) 0.4860(14) 0.052(7) Uiso 1 1 d . . . . .
H30 H 0.0138(6) 0.750(3) 0.5284(14) 0.045(6) 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 C25 1.8399(18) . ?
P1 C19 1.841(2) . ?
P1 C14 1.8528(18) . ?
O1 C6 1.228(2) . ?
O2 C12 1.220(2) . ?
N1 C1 1.335(2) . ?
N1 C5 1.336(2) . ?
N2 C6 1.355(2) . ?
N2 C1 1.408(2) . ?
N2 H2N 0.84(3) . ?
N3 C12 1.372(2) . ?
N3 C5 1.405(2) . ?
N3 H3N 0.84(2) . ?
C1 C2 1.388(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.95(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.99(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.94(3) . ?
C6 C7 1.507(2) . ?
C7 C8 1.548(3) . ?
C7 H7A 0.99(2) . ?
C7 H7B 0.97(2) . ?
C8 C11 1.526(3) . ?
C8 C9 1.528(3) . ?
C8 C10 1.533(3) . ?
C9 H9A 1.05(4) . ?
C9 H9B 1.02(3) . ?
C9 H9C 0.95(3) . ?
C10 H10A 0.99(3) . ?
C10 H10B 0.97(3) . ?
C10 H10C 0.96(3) . ?
C11 H11A 1.04(3) . ?
C11 H11B 1.00(3) . ?
C11 H11C 1.05(3) . ?
C12 C13 1.496(2) . ?
C13 C18 1.394(3) . ?
C13 C14 1.410(2) . ?
C14 C15 1.396(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.98(2) . ?
C16 C17 1.376(3) . ?
C16 H16 0.91(2) . ?
C17 C18 1.385(3) . ?
C17 H17 0.90(3) . ?
C18 H18 0.98(2) . ?
C19 C20 1.390(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.388(4) . ?
C20 H20 0.93(3) . ?
C21 C22 1.374(4) . ?
C21 H21 0.89(3) . ?
C22 C23 1.377(4) . ?
C22 H22 0.98(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.97(3) . ?
C24 H24 0.96(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.388(3) . ?
C26 H26 1.00(3) . ?
C27 C28 1.372(3) . ?
C27 H27 0.93(3) . ?
C28 C29 1.375(3) . ?
C28 H28 0.93(2) . ?
C29 C30 1.389(3) . ?
C29 H29 0.97(3) . ?
C30 H30 0.94(2) . ?
O1S C1S 1.419(3) . ?
O1S C4S 1.433(3) . ?
C1S C2S 1.426(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.439(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.437(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.407(4) . ?
O2S C5S 1.475(5) . ?
C5S C6S 1.480(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.497(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.485(5) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 P1 C19 102.03(8) . . ?
C25 P1 C14 101.02(8) . . ?
C19 P1 C14 100.20(8) . . ?
C1 N1 C5 117.84(15) . . ?
C6 N2 C1 128.13(16) . . ?
C6 N2 H2N 118.5(16) . . ?
C1 N2 H2N 113.3(15) . . ?
C12 N3 C5 125.28(16) . . ?
C12 N3 H3N 118.8(15) . . ?
C5 N3 H3N 114.9(15) . . ?
N1 C1 C2 123.68(16) . . ?
N1 C1 N2 112.61(15) . . ?
C2 C1 N2 123.70(16) . . ?
C3 C2 C1 116.65(18) . . ?
C3 C2 H2 123.9(14) . . ?
C1 C2 H2 119.2(14) . . ?
C4 C3 C2 121.24(19) . . ?
C4 C3 H3 118.4(15) . . ?
C2 C3 H3 120.4(15) . . ?
C3 C4 C5 117.20(17) . . ?
C3 C4 H4 123.3(16) . . ?
C5 C4 H4 119.5(16) . . ?
N1 C5 C4 123.37(16) . . ?
N1 C5 N3 113.05(15) . . ?
C4 C5 N3 123.51(16) . . ?
O1 C6 N2 122.57(16) . . ?
O1 C6 C7 122.18(16) . . ?
N2 C6 C7 115.24(16) . . ?
C6 C7 C8 114.54(15) . . ?
C6 C7 H7A 108.5(12) . . ?
C8 C7 H7A 108.3(12) . . ?
C6 C7 H7B 107.2(13) . . ?
C8 C7 H7B 107.4(13) . . ?
H7A C7 H7B 110.9(18) . . ?
C11 C8 C9 110.4(2) . . ?
C11 C8 C10 108.90(19) . . ?
C9 C8 C10 108.72(18) . . ?
C11 C8 C7 110.88(17) . . ?
C9 C8 C7 110.79(17) . . ?
C10 C8 C7 107.04(16) . . ?
C8 C9 H9A 110.6(19) . . ?
C8 C9 H9B 108.1(16) . . ?
H9A C9 H9B 111(2) . . ?
C8 C9 H9C 111.8(17) . . ?
H9A C9 H9C 109(3) . . ?
H9B C9 H9C 106(2) . . ?
C8 C10 H10A 112.8(16) . . ?
C8 C10 H10B 110.5(16) . . ?
H10A C10 H10B 107(2) . . ?
C8 C10 H10C 109.4(16) . . ?
H10A C10 H10C 109(2) . . ?
H10B C10 H10C 108(2) . . ?
C8 C11 H11A 111.5(16) . . ?
C8 C11 H11B 112.5(17) . . ?
H11A C11 H11B 107(2) . . ?
C8 C11 H11C 109.4(15) . . ?
H11A C11 H11C 109(2) . . ?
H11B C11 H11C 107(2) . . ?
O2 C12 N3 122.99(16) . . ?
O2 C12 C13 121.54(15) . . ?
N3 C12 C13 115.48(15) . . ?
C18 C13 C14 120.05(16) . . ?
C18 C13 C12 120.53(16) . . ?
C14 C13 C12 119.32(15) . . ?
C15 C14 C13 117.80(16) . . ?
C15 C14 P1 121.45(13) . . ?
C13 C14 P1 120.75(13) . . ?
C16 C15 C14 121.42(17) . . ?
C16 C15 H15 117.3(13) . . ?
C14 C15 H15 121.3(12) . . ?
C17 C16 C15 120.19(18) . . ?
C17 C16 H16 119.3(14) . . ?
C15 C16 H16 120.5(14) . . ?
C16 C17 C18 119.63(18) . . ?
C16 C17 H17 118.0(17) . . ?
C18 C17 H17 122.3(17) . . ?
C17 C18 C13 120.81(17) . . ?
C17 C18 H18 119.5(13) . . ?
C13 C18 H18 119.7(13) . . ?
C20 C19 C24 118.06(19) . . ?
C20 C19 P1 116.49(15) . . ?
C24 C19 P1 125.45(15) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 120.5(16) . . ?
C19 C20 H20 118.8(16) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 120(2) . . ?
C20 C21 H21 120(2) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 117.8(18) . . ?
C23 C22 H22 122.2(18) . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 118.9(16) . . ?
C24 C23 H23 121.2(16) . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.2(16) . . ?
C19 C24 H24 119.7(16) . . ?
C30 C25 C26 117.94(17) . . ?
C30 C25 P1 124.44(14) . . ?
C26 C25 P1 117.58(14) . . ?
C27 C26 C25 120.74(19) . . ?
C27 C26 H26 120.5(16) . . ?
C25 C26 H26 118.7(16) . . ?
C28 C27 C26 120.57(19) . . ?
C28 C27 H27 122.1(17) . . ?
C26 C27 H27 117.3(17) . . ?
C27 C28 C29 119.46(19) . . ?
C27 C28 H28 120.8(14) . . ?
C29 C28 H28 119.8(14) . . ?
C28 C29 C30 120.06(18) . . ?
C28 C29 H29 120.7(15) . . ?
C30 C29 H29 119.2(15) . . ?
C25 C30 C29 121.20(18) . . ?
C25 C30 H30 120.6(14) . . ?
C29 C30 H30 118.2(14) . . ?
C1S O1S C4S 108.8(2) . . ?
O1S C1S C2S 107.6(3) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 107.9(3) . . ?
C1S C2S H2SA 110.1 . . ?
C3S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
C4S C3S C2S 107.4(4) . . ?
C4S C3S H3SA 110.2 . . ?
C2S C3S H3SA 110.2 . . ?
C4S C3S H3SB 110.2 . . ?
C2S C3S H3SB 110.2 . . ?
H3SA C3S H3SB 108.5 . . ?
O1S C4S C3S 106.5(3) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C8S O2S C5S 102.4(3) . . ?
O2S C5S C6S 109.5(3) . . ?
O2S C5S H5SA 109.8 . . ?
C6S C5S H5SA 109.8 . . ?
O2S C5S H5SB 109.8 . . ?
C6S C5S H5SB 109.8 . . ?
H5SA C5S H5SB 108.2 . . ?
C5S C6S C7S 103.4(3) . . ?
C5S C6S H6SA 111.1 . . ?
C7S C6S H6SA 111.1 . . ?
C5S C6S H6SB 111.1 . . ?
C7S C6S H6SB 111.1 . . ?
H6SA C6S H6SB 109.1 . . ?
C8S C7S C6S 104.3(3) . . ?
C8S C7S H7SA 110.9 . . ?
C6S C7S H7SA 110.9 . . ?
C8S C7S H7SB 110.9 . . ?
C6S C7S H7SB 110.9 . . ?
H7SA C7S H7SB 108.9 . . ?
O2S C8S C7S 106.9(3) . . ?
O2S C8S H8SA 110.3 . . ?
C7S C8S H8SA 110.3 . . ?
O2S C8S H8SB 110.3 . . ?
C7S C8S H8SB 110.3 . . ?
H8SA C8S H8SB 108.6 . . ?

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
C5 N1 C1 C2 0.9(3) . . . . ?
C5 N1 C1 N2 -178.22(16) . . . . ?
C6 N2 C1 N1 -164.19(18) . . . . ?
C6 N2 C1 C2 16.7(3) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
N2 C1 C2 C3 178.3(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 N1 C5 N3 -176.86(16) . . . . ?
C3 C4 C5 N1 -1.2(3) . . . . ?
C3 C4 C5 N3 175.5(2) . . . . ?
C12 N3 C5 N1 -152.17(17) . . . . ?
C12 N3 C5 C4 30.9(3) . . . . ?
C1 N2 C6 O1 -3.9(3) . . . . ?
C1 N2 C6 C7 175.55(17) . . . . ?
O1 C6 C7 C8 84.1(2) . . . . ?
N2 C6 C7 C8 -95.3(2) . . . . ?
C6 C7 C8 C11 61.2(2) . . . . ?
C6 C7 C8 C9 -61.7(2) . . . . ?
C6 C7 C8 C10 179.90(17) . . . . ?
C5 N3 C12 O2 2.3(3) . . . . ?
C5 N3 C12 C13 -177.93(16) . . . . ?
O2 C12 C13 C18 -145.56(18) . . . . ?
N3 C12 C13 C18 34.7(2) . . . . ?
O2 C12 C13 C14 30.7(2) . . . . ?
N3 C12 C13 C14 -149.07(16) . . . . ?
C18 C13 C14 C15 -3.4(2) . . . . ?
C12 C13 C14 C15 -179.62(15) . . . . ?
C18 C13 C14 P1 177.47(14) . . . . ?
C12 C13 C14 P1 1.2(2) . . . . ?
C25 P1 C14 C15 91.06(15) . . . . ?
C19 P1 C14 C15 -13.47(16) . . . . ?
C25 P1 C14 C13 -89.79(15) . . . . ?
C19 P1 C14 C13 165.68(14) . . . . ?
C13 C14 C15 C16 2.7(3) . . . . ?
P1 C14 C15 C16 -178.15(14) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
C12 C13 C18 C17 177.65(17) . . . . ?
C25 P1 C19 C20 173.40(16) . . . . ?
C14 P1 C19 C20 -82.89(16) . . . . ?
C25 P1 C19 C24 -6.34(19) . . . . ?
C14 P1 C19 C24 97.36(18) . . . . ?
C24 C19 C20 C21 -2.8(3) . . . . ?
P1 C19 C20 C21 177.42(19) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
P1 C19 C24 C23 -178.68(17) . . . . ?
C19 P1 C25 C30 103.21(17) . . . . ?
C14 P1 C25 C30 0.15(18) . . . . ?
C19 P1 C25 C26 -79.25(17) . . . . ?
C14 P1 C25 C26 177.69(16) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?
P1 C25 C26 C27 -176.31(19) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C26 C25 C30 C29 -1.8(3) . . . . ?
P1 C25 C30 C29 175.77(15) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C4S O1S C1S C2S -6.5(5) . . . . ?
O1S C1S C2S C3S -1.9(8) . . . . ?
C1S C2S C3S C4S 9.5(9) . . . . ?
C1S O1S C4S C3S 12.3(5) . . . . ?
C2S C3S C4S O1S -13.3(7) . . . . ?
C8S O2S C5S C6S 26.2(4) . . . . ?
O2S C5S C6S C7S -5.4(4) . . . . ?
C5S C6S C7S C8S -16.5(4) . . . . ?
C5S O2S C8S C7S -36.8(3) . . . . ?
C6S C7S C8S O2S 34.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4S H4SB O2S 0.99 2.54 3.505(4) 166.2 4_545
C2 H2 O1 0.95(3) 2.27(2) 2.852(2) 118.6(18) .
N2 H2N O1 0.84(3) 2.08(3) 2.907(2) 165(2) 4_546
N3 H3N O1S 0.84(2) 2.21(2) 3.024(2) 166(2) 6_566
C4 H4 O2 0.94(3) 2.39(3) 2.881(2) 112.8(19) .
C7 H7A O1 0.99(2) 2.53(2) 3.384(2) 145.3(16) 4_546

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.050



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

data_mplu39b
_database_code_depnum_ccdc_archive 'CCDC 1488916'
_audit_update_record             
;
2016-06-29 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H76 Cl2 N6 O6 P2 Pt'
_chemical_formula_weight         1401.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5612(5)
_cell_length_b                   29.7350(8)
_cell_length_c                   10.9975(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.325(2)
_cell_angle_gamma                90
_cell_volume                     6542.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6373
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      66.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    5.665
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36187
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         66.619
_diffrn_reflns_theta_full        66.619
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             11303
_reflns_number_gt                8208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+8.6494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11303
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.65628(2) 0.90405(2) 0.06652(2) 0.02943(8) Uani 1 1 d . . . . .
Cl1 Cl 0.58254(10) 0.85380(6) 0.12858(15) 0.0538(5) Uani 1 1 d . . . . .
Cl2 Cl 0.64551(8) 0.85785(6) -0.11028(12) 0.0414(4) Uani 1 1 d . . . . .
P1 P 0.66773(8) 0.94646(6) 0.24107(12) 0.0291(3) Uani 1 1 d . . . . .
P2 P 0.72028(7) 0.94717(5) -0.02875(12) 0.0271(3) Uani 1 1 d . . . . .
O1 O 0.4295(2) 0.87193(17) 0.4619(4) 0.0466(12) Uani 1 1 d . . . . .
O2 O 0.1995(2) 0.82113(18) -0.2082(4) 0.0514(13) Uani 1 1 d . . . . .
O3 O 0.9123(2) 0.82497(16) 0.1535(3) 0.0404(11) Uani 1 1 d . . . . .
O4 O 1.0614(3) 0.58925(17) -0.0133(4) 0.0574(14) Uani 1 1 d . . . . .
N1 N 0.4398(3) 0.8683(2) 0.2595(4) 0.0393(14) Uani 1 1 d . . . . .
H1A H 0.4698 0.8691 0.2140 0.047 Uiso 1 1 calc R U . . .
N2 N 0.3706(3) 0.84811(19) 0.0757(4) 0.0368(13) Uani 1 1 d . . . . .
N3 N 0.3107(3) 0.8278(2) -0.1189(4) 0.0421(14) Uani 1 1 d . . . . .
H3A H 0.3502 0.8284 -0.1370 0.051 Uiso 1 1 calc R U . . .
N4 N 0.9128(3) 0.77989(19) -0.0137(4) 0.0437(14) Uani 1 1 d . . . . .
H4B H 0.8952 0.7777 -0.0944 0.052 Uiso 1 1 calc R U . . .
N5 N 0.9599(2) 0.71291(19) -0.0458(4) 0.0352(12) Uani 1 1 d . . . . .
N6 N 0.9992(3) 0.64817(18) -0.1082(4) 0.0357(12) Uani 1 1 d . . . . .
H6B H 0.9802 0.6586 -0.1828 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6322(3) 0.9227(2) 0.3646(5) 0.0301(14) Uani 1 1 d . . . . .
C2 C 0.6705(3) 0.9102(2) 0.4810(5) 0.0386(16) Uani 1 1 d . . . . .
H2B H 0.7172 0.9158 0.5017 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6402(3) 0.8893(2) 0.5673(5) 0.0394(17) Uani 1 1 d . . . . .
H3B H 0.6663 0.8819 0.6478 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5735(3) 0.8793(2) 0.5378(5) 0.0365(15) Uani 1 1 d . . . . .
H4A H 0.5536 0.8646 0.5968 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5345(3) 0.8910(2) 0.4187(5) 0.0330(14) Uani 1 1 d . . . . .
C6 C 0.5637(3) 0.9140(2) 0.3352(5) 0.0324(15) Uani 1 1 d . . . . .
H6A H 0.5369 0.9239 0.2576 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4635(3) 0.8768(2) 0.3844(5) 0.0371(15) Uani 1 1 d . . . . .
C8 C 0.3743(3) 0.8584(2) 0.1942(5) 0.0370(15) Uani 1 1 d . . . . .
C9 C 0.3201(3) 0.8599(2) 0.2491(6) 0.0409(16) Uani 1 1 d . . . . .
H9A H 0.3252 0.8668 0.3351 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2590(3) 0.8508(3) 0.1733(6) 0.0461(18) Uani 1 1 d . . . . .
H10A H 0.2206 0.8514 0.2076 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2514(3) 0.8410(2) 0.0487(6) 0.0433(17) Uani 1 1 d . . . . .
H11A H 0.2086 0.8355 -0.0043 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3092(3) 0.8394(2) 0.0040(5) 0.0390(16) Uani 1 1 d . . . . .
C13 C 0.2576(4) 0.8153(2) -0.2151(5) 0.0420(16) Uani 1 1 d . . . . .
C14 C 0.2794(3) 0.7952(3) -0.3252(5) 0.0432(17) Uani 1 1 d . . . . .
H14A H 0.2849 0.7624 -0.3111 0.052 Uiso 1 1 calc R U . . .
H14B H 0.3239 0.8076 -0.3267 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2334(4) 0.8025(3) -0.4530(6) 0.060(2) Uani 1 1 d . . . . .
C16 C 0.1685(4) 0.7775(4) -0.4673(9) 0.112(5) Uani 1 1 d . . . . .
H16A H 0.1776 0.7454 -0.4523 0.168 Uiso 1 1 calc R U . . .
H16B H 0.1443 0.7890 -0.4067 0.168 Uiso 1 1 calc R U . . .
H16C H 0.1412 0.7818 -0.5521 0.168 Uiso 1 1 calc R U . . .
C17 C 0.2222(7) 0.8522(4) -0.4751(8) 0.130(6) Uani 1 1 d . . . . .
H17A H 0.2654 0.8675 -0.4651 0.194 Uiso 1 1 calc R U . . .
H17B H 0.1954 0.8572 -0.5600 0.194 Uiso 1 1 calc R U . . .
H17C H 0.1985 0.8644 -0.4145 0.194 Uiso 1 1 calc R U . . .
C18 C 0.2717(5) 0.7833(3) -0.5449(6) 0.074(3) Uani 1 1 d . . . . .
H18A H 0.3141 0.7994 -0.5361 0.111 Uiso 1 1 calc R U . . .
H18B H 0.2807 0.7513 -0.5270 0.111 Uiso 1 1 calc R U . . .
H18C H 0.2449 0.7868 -0.6304 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6261(3) 1.0007(2) 0.2131(5) 0.0314(14) Uani 1 1 d . . . . .
C20 C 0.6272(3) 1.0315(2) 0.3098(5) 0.0438(17) Uani 1 1 d . . . . .
H20A H 0.6495 1.0239 0.3928 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5963(4) 1.0728(2) 0.2860(7) 0.0508(19) Uani 1 1 d . . . . .
H21A H 0.5987 1.0938 0.3521 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5618(4) 1.0839(3) 0.1666(7) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.5411 1.1125 0.1503 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5574(4) 1.0529(3) 0.0705(6) 0.0503(19) Uani 1 1 d . . . . .
H23A H 0.5327 1.0601 -0.0113 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5892(3) 1.0111(2) 0.0936(5) 0.0381(15) Uani 1 1 d . . . . .
H24A H 0.5856 0.9899 0.0278 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7548(3) 0.9526(2) 0.3213(5) 0.0326(14) Uani 1 1 d . . . . .
C26 C 0.7840(3) 0.9915(3) 0.3795(5) 0.0411(17) Uani 1 1 d . . . . .
H26A H 0.7592 1.0187 0.3720 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8503(4) 0.9904(3) 0.4491(6) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.8708 1.0169 0.4883 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8855(4) 0.9509(3) 0.4606(6) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.9304 0.9505 0.5079 0.072 Uiso 1 1 calc R U . . .
C29 C 0.8570(3) 0.9120(3) 0.4052(6) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.8816 0.8846 0.4155 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7920(3) 0.9133(3) 0.3340(5) 0.0430(18) Uani 1 1 d . . . . .
H30A H 0.7726 0.8868 0.2930 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7807(3) 0.9129(2) -0.0871(5) 0.0288(14) Uani 1 1 d . . . . .
C32 C 0.7972(3) 0.9213(2) -0.2011(5) 0.0424(17) Uani 1 1 d . . . . .
H32A H 0.7752 0.9446 -0.2539 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8454(4) 0.8957(3) -0.2370(6) 0.053(2) Uani 1 1 d . . . . .
H33A H 0.8566 0.9018 -0.3144 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8776(4) 0.8612(3) -0.1625(5) 0.0464(18) Uani 1 1 d . . . . .
H34A H 0.9100 0.8433 -0.1892 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8619(3) 0.8530(2) -0.0476(5) 0.0334(15) Uani 1 1 d . . . . .
C36 C 0.8137(3) 0.8790(2) -0.0103(5) 0.0307(14) Uani 1 1 d . . . . .
H36A H 0.8032 0.8734 0.0681 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8979(3) 0.8179(2) 0.0400(5) 0.0372(15) Uani 1 1 d . . . . .
C38 C 0.9521(3) 0.7432(2) 0.0395(5) 0.0343(14) Uani 1 1 d . . . . .
C39 C 0.9804(3) 0.7377(2) 0.1674(5) 0.0402(16) Uani 1 1 d . . . . .
H39A H 0.9737 0.7592 0.2271 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0180(3) 0.7003(3) 0.2022(5) 0.0457(18) Uani 1 1 d . . . . .
H40A H 1.0384 0.6959 0.2881 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0275(3) 0.6683(2) 0.1160(5) 0.0410(16) Uani 1 1 d . . . . .
H41A H 1.0535 0.6420 0.1404 0.049 Uiso 1 1 calc R U . . .
C42 C 0.9967(3) 0.6770(2) -0.0082(5) 0.0347(14) Uani 1 1 d . . . . .
C43 C 1.0268(3) 0.6064(2) -0.1067(6) 0.0410(17) Uani 1 1 d . . . . .
C44 C 1.0087(3) 0.5821(2) -0.2321(6) 0.0433(17) Uani 1 1 d . . . . .
H44A H 0.9656 0.5943 -0.2800 0.052 Uiso 1 1 calc R U . . .
H44B H 1.0015 0.5499 -0.2160 0.052 Uiso 1 1 calc R U . . .
C45 C 1.0594(4) 0.5850(3) -0.3152(6) 0.055(2) Uani 1 1 d . . . . .
C46 C 1.0278(5) 0.5606(4) -0.4377(7) 0.091(4) Uani 1 1 d . . . . .
H46A H 0.9856 0.5754 -0.4774 0.137 Uiso 1 1 calc R U . . .
H46B H 1.0584 0.5619 -0.4940 0.137 Uiso 1 1 calc R U . . .
H46C H 1.0193 0.5292 -0.4198 0.137 Uiso 1 1 calc R U . . .
C47 C 1.0726(4) 0.6343(3) -0.3453(7) 0.058(2) Uani 1 1 d . . . . .
H47A H 1.0303 0.6487 -0.3857 0.087 Uiso 1 1 calc R U . . .
H47B H 1.0926 0.6502 -0.2677 0.087 Uiso 1 1 calc R U . . .
H47C H 1.1032 0.6352 -0.4016 0.087 Uiso 1 1 calc R U . . .
C48 C 1.1251(4) 0.5625(3) -0.2525(8) 0.069(2) Uani 1 1 d . . . . .
H48A H 1.1449 0.5782 -0.1745 0.104 Uiso 1 1 calc R U . . .
H48B H 1.1167 0.5310 -0.2343 0.104 Uiso 1 1 calc R U . . .
H48C H 1.1559 0.5637 -0.3085 0.104 Uiso 1 1 calc R U . . .
C49 C 0.7729(3) 0.9915(2) 0.0549(5) 0.0286(13) Uani 1 1 d . . . . .
C50 C 0.8406(3) 0.9844(2) 0.1075(5) 0.0363(15) Uani 1 1 d . . . . .
H50A H 0.8603 0.9562 0.0970 0.044 Uiso 1 1 calc R U . . .
C51 C 0.8792(4) 1.0181(3) 0.1747(5) 0.0445(17) Uani 1 1 d . . . . .
H51A H 0.9251 1.0128 0.2105 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8519(4) 1.0596(3) 0.1905(6) 0.0485(19) Uani 1 1 d . . . . .
H52A H 0.8790 1.0824 0.2370 0.058 Uiso 1 1 calc R U . . .
C53 C 0.7851(4) 1.0676(2) 0.1386(5) 0.0437(17) Uani 1 1 d . . . . .
H53A H 0.7659 1.0959 0.1498 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7461(3) 1.0338(2) 0.0697(5) 0.0330(14) Uani 1 1 d . . . . .
H54A H 0.7005 1.0397 0.0321 0.040 Uiso 1 1 calc R U . . .
C55 C 0.6689(3) 0.9756(2) -0.1636(5) 0.0309(14) Uani 1 1 d . . . . .
C56 C 0.6025(3) 0.9645(2) -0.2070(5) 0.0332(14) Uani 1 1 d . . . . .
H56A H 0.5831 0.9421 -0.1649 0.040 Uiso 1 1 calc R U . . .
C57 C 0.5635(3) 0.9857(3) -0.3121(5) 0.0453(17) Uani 1 1 d . . . . .
H57A H 0.5176 0.9781 -0.3404 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5919(4) 1.0176(2) -0.3744(5) 0.0439(18) Uani 1 1 d . . . . .
H58A H 0.5655 1.0316 -0.4467 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6581(3) 1.0293(2) -0.3331(5) 0.0425(17) Uani 1 1 d . . . . .
H59A H 0.6773 1.0512 -0.3772 0.051 Uiso 1 1 calc R U . . .
C60 C 0.6967(3) 1.0091(2) -0.2267(5) 0.0371(15) Uani 1 1 d . . . . .
H60A H 0.7419 1.0179 -0.1964 0.045 Uiso 1 1 calc R U . . .
O1S O 0.4378(2) 0.79758(19) -0.1721(4) 0.0552(14) Uani 1 1 d . . . . .
C1S C 0.4641(4) 0.7673(3) -0.0746(7) 0.075(3) Uani 1 1 d . . . . .
H1SB H 0.4326 0.7421 -0.0751 0.090 Uiso 1 1 calc R U . . .
H1SC H 0.4712 0.7828 0.0071 0.090 Uiso 1 1 calc R U . . .
C2S C 0.5289(4) 0.7501(3) -0.0949(8) 0.073(3) Uani 1 1 d . . . . .
H2SA H 0.5670 0.7670 -0.0440 0.088 Uiso 1 1 calc R U . . .
H2SB H 0.5346 0.7178 -0.0739 0.088 Uiso 1 1 calc R U . . .
C3S C 0.5232(5) 0.7577(4) -0.2299(8) 0.089(3) Uani 1 1 d . . . . .
H3SB H 0.5659 0.7690 -0.2452 0.107 Uiso 1 1 calc R U . . .
H3SC H 0.5112 0.7294 -0.2775 0.107 Uiso 1 1 calc R U . . .
C4S C 0.4709(6) 0.7908(4) -0.2662(8) 0.118(5) Uani 1 1 d . . . . .
H4SA H 0.4905 0.8196 -0.2857 0.142 Uiso 1 1 calc R U . . .
H4SB H 0.4387 0.7805 -0.3426 0.142 Uiso 1 1 calc R U . . .
O2S O 0.8152(4) 0.7366(3) -0.7431(6) 0.103(2) Uani 1 1 d . . . . .
C5S C 0.7692(9) 0.7130(7) -0.834(2) 0.280(14) Uani 0.5 1 d . . P A 1
H5SA H 0.7610 0.6832 -0.7998 0.336 Uiso 0.5 1 calc R U P A 1
H5SB H 0.7883 0.7080 -0.9073 0.336 Uiso 0.5 1 calc R U P A 1
C6S C 0.7077(8) 0.7361(6) -0.872(2) 0.209(11) Uani 0.5 1 d . . P A 1
H6SA H 0.6686 0.7157 -0.8898 0.251 Uiso 0.5 1 calc R U P A 1
H6SB H 0.7065 0.7568 -0.9425 0.251 Uiso 0.5 1 calc R U P A 1
C7S C 0.7178(16) 0.763(2) -0.730(3) 0.24(3) Uani 0.5 1 d . . P A 1
H7SA H 0.6868 0.7891 -0.7324 0.286 Uiso 0.5 1 calc R U P A 1
H7SB H 0.7153 0.7430 -0.6599 0.286 Uiso 0.5 1 calc R U P A 1
C8S C 0.7858(6) 0.7772(5) -0.7292(13) 0.117(4) Uani 0.5 1 d . . P A 1
H8SA H 0.7869 0.7978 -0.7995 0.141 Uiso 0.5 1 calc R U P A 1
H8SB H 0.8076 0.7920 -0.6495 0.141 Uiso 0.5 1 calc R U P A 1
C5SA C 0.7692(9) 0.7130(7) -0.834(2) 0.280(14) Uani 0.5 1 d . . P A 2
H5SC H 0.7610 0.6832 -0.7998 0.336 Uiso 0.5 1 calc R U P A 2
H5SD H 0.7883 0.7080 -0.9073 0.336 Uiso 0.5 1 calc R U P A 2
C6SA C 0.7077(8) 0.7361(6) -0.872(2) 0.209(11) Uani 0.5 1 d . . P A 2
H6SC H 0.6842 0.7290 -0.9586 0.251 Uiso 0.5 1 calc R U P A 2
H6SD H 0.6776 0.7310 -0.8145 0.251 Uiso 0.5 1 calc R U P A 2
C7SA C 0.7339(15) 0.7760(11) -0.860(4) 0.182(19) Uani 0.5 1 d . . P A 2
H7SC H 0.6989 0.7991 -0.8637 0.219 Uiso 0.5 1 calc R U P A 2
H7SD H 0.7568 0.7819 -0.9287 0.219 Uiso 0.5 1 calc R U P A 2
C8SA C 0.7858(6) 0.7772(5) -0.7292(13) 0.117(4) Uani 0.5 1 d . . P A 2
H8SC H 0.8175 0.8027 -0.7218 0.141 Uiso 0.5 1 calc R U P A 2
H8SD H 0.7637 0.7774 -0.6581 0.141 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2602(15) . ?
Pt1 P1 2.2634(14) . ?
Pt1 Cl1 2.3395(16) . ?
Pt1 Cl2 2.3491(14) . ?
P1 C25 1.813(6) . ?
P1 C19 1.819(6) . ?
P1 C1 1.826(6) . ?
P2 C49 1.816(6) . ?
P2 C55 1.819(6) . ?
P2 C31 1.834(6) . ?
O1 C7 1.228(7) . ?
O2 C13 1.226(8) . ?
O3 C37 1.232(7) . ?
O4 C43 1.218(8) . ?
N1 C7 1.371(7) . ?
N1 C8 1.403(8) . ?
N1 H1A 0.8800 . ?
N2 C8 1.324(7) . ?
N2 C12 1.350(8) . ?
N3 C13 1.384(8) . ?
N3 C12 1.402(7) . ?
N3 H3A 0.8800 . ?
N4 C37 1.342(8) . ?
N4 C38 1.403(8) . ?
N4 H4B 0.8800 . ?
N5 C42 1.320(8) . ?
N5 C38 1.336(7) . ?
N6 C43 1.365(8) . ?
N6 C42 1.404(7) . ?
N6 H6B 0.8800 . ?
C1 C2 1.390(8) . ?
C1 C6 1.395(8) . ?
C2 C3 1.396(8) . ?
C2 H2B 0.9500 . ?
C3 C4 1.366(9) . ?
C3 H3B 0.9500 . ?
C4 C5 1.413(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(8) . ?
C5 C7 1.483(9) . ?
C6 H6A 0.9500 . ?
C8 C9 1.385(8) . ?
C9 C10 1.365(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11A 0.9500 . ?
C13 C14 1.509(8) . ?
C14 C15 1.518(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.506(12) . ?
C15 C17 1.507(12) . ?
C15 C18 1.528(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.393(8) . ?
C19 C20 1.399(8) . ?
C20 C21 1.380(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.387(9) . ?
C25 C26 1.390(9) . ?
C26 C27 1.401(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.368(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(9) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.389(8) . ?
C31 C32 1.393(7) . ?
C32 C33 1.377(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.396(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.390(8) . ?
C35 C37 1.497(8) . ?
C36 H36A 0.9500 . ?
C38 C39 1.402(8) . ?
C39 C40 1.359(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41A 0.9500 . ?
C43 C44 1.525(8) . ?
C44 C45 1.540(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C48 1.522(10) . ?
C45 C46 1.534(10) . ?
C45 C47 1.541(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.395(8) . ?
C49 C54 1.398(8) . ?
C50 C51 1.383(9) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.381(10) . ?
C52 H52A 0.9500 . ?
C53 C54 1.395(8) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(8) . ?
C55 C60 1.408(8) . ?
C56 C57 1.397(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.376(9) . ?
C57 H57A 0.9500 . ?
C58 C59 1.378(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.391(8) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
O1S C4S 1.378(8) . ?
O1S C1S 1.408(8) . ?
C1S C2S 1.491(11) . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C2S C3S 1.479(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.445(12) . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8SA 1.376(13) . ?
O2S C8S 1.376(13) . ?
O2S C5S 1.395(14) . ?
O2S C5SA 1.395(14) . ?
C5S C6S 1.41(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.73(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.46(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C5SA C6SA 1.41(2) . ?
C5SA C7SA 2.01(4) . ?
C5SA H5SC 0.9900 . ?
C5SA H5SD 0.9900 . ?
C6SA C7SA 1.30(3) . ?
C6SA H6SC 0.9900 . ?
C6SA H6SD 0.9900 . ?
C7SA C8SA 1.58(3) . ?
C7SA H7SC 0.9900 . ?
C7SA H7SD 0.9900 . ?
C8SA H8SC 0.9900 . ?
C8SA H8SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 96.84(5) . . ?
P2 Pt1 Cl1 169.46(5) . . ?
P1 Pt1 Cl1 93.22(5) . . ?
P2 Pt1 Cl2 84.37(5) . . ?
P1 Pt1 Cl2 178.03(6) . . ?
Cl1 Pt1 Cl2 85.65(5) . . ?
C25 P1 C19 111.5(3) . . ?
C25 P1 C1 101.3(3) . . ?
C19 P1 C1 102.4(3) . . ?
C25 P1 Pt1 111.55(19) . . ?
C19 P1 Pt1 113.44(18) . . ?
C1 P1 Pt1 115.8(2) . . ?
C49 P2 C55 104.0(3) . . ?
C49 P2 C31 102.0(3) . . ?
C55 P2 C31 106.6(2) . . ?
C49 P2 Pt1 121.30(17) . . ?
C55 P2 Pt1 110.5(2) . . ?
C31 P2 Pt1 111.20(19) . . ?
C7 N1 C8 128.9(5) . . ?
C7 N1 H1A 115.6 . . ?
C8 N1 H1A 115.6 . . ?
C8 N2 C12 117.0(5) . . ?
C13 N3 C12 127.9(6) . . ?
C13 N3 H3A 116.0 . . ?
C12 N3 H3A 116.0 . . ?
C37 N4 C38 129.6(5) . . ?
C37 N4 H4B 115.2 . . ?
C38 N4 H4B 115.2 . . ?
C42 N5 C38 118.6(5) . . ?
C43 N6 C42 129.5(5) . . ?
C43 N6 H6B 115.3 . . ?
C42 N6 H6B 115.3 . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 P1 123.4(5) . . ?
C6 C1 P1 117.1(4) . . ?
C1 C2 C3 119.9(6) . . ?
C1 C2 H2B 120.0 . . ?
C3 C2 H2B 120.0 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3B 119.5 . . ?
C2 C3 H3B 119.5 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 C7 121.6(5) . . ?
C4 C5 C7 118.8(5) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
O1 C7 N1 123.1(6) . . ?
O1 C7 C5 122.7(5) . . ?
N1 C7 C5 114.1(5) . . ?
N2 C8 C9 124.5(6) . . ?
N2 C8 N1 112.5(5) . . ?
C9 C8 N1 123.0(5) . . ?
C10 C9 C8 116.6(6) . . ?
C10 C9 H9A 121.7 . . ?
C8 C9 H9A 121.7 . . ?
C9 C10 C11 121.9(6) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C12 116.7(6) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
N2 C12 C11 123.3(5) . . ?
N2 C12 N3 112.7(5) . . ?
C11 C12 N3 124.0(6) . . ?
O2 C13 N3 121.5(6) . . ?
O2 C13 C14 125.4(6) . . ?
N3 C13 C14 113.1(6) . . ?
C13 C14 C15 116.7(6) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C17 111.6(9) . . ?
C16 C15 C14 111.9(7) . . ?
C17 C15 C14 109.3(7) . . ?
C16 C15 C18 109.0(7) . . ?
C17 C15 C18 110.1(8) . . ?
C14 C15 C18 104.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.8(6) . . ?
C24 C19 P1 119.3(5) . . ?
C20 C19 P1 121.8(5) . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 119.9(6) . . ?
C19 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C30 C25 C26 119.0(6) . . ?
C30 C25 P1 115.1(5) . . ?
C26 C25 P1 125.6(5) . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C28 C27 C26 119.8(7) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 118.9(8) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C29 C30 C25 121.3(7) . . ?
C29 C30 H30A 119.4 . . ?
C25 C30 H30A 119.4 . . ?
C36 C31 C32 119.4(5) . . ?
C36 C31 P2 117.8(4) . . ?
C32 C31 P2 122.7(5) . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 121.2(6) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 C37 118.6(5) . . ?
C34 C35 C37 121.4(6) . . ?
C31 C36 C35 120.4(5) . . ?
C31 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
O3 C37 N4 124.4(6) . . ?
O3 C37 C35 120.0(6) . . ?
N4 C37 C35 115.6(5) . . ?
N5 C38 C39 122.4(6) . . ?
N5 C38 N4 112.5(5) . . ?
C39 C38 N4 125.2(6) . . ?
C40 C39 C38 117.2(6) . . ?
C40 C39 H39A 121.4 . . ?
C38 C39 H39A 121.4 . . ?
C39 C40 C41 121.9(6) . . ?
C39 C40 H40A 119.0 . . ?
C41 C40 H40A 119.0 . . ?
C40 C41 C42 116.1(6) . . ?
C40 C41 H41A 122.0 . . ?
C42 C41 H41A 122.0 . . ?
N5 C42 C41 123.8(6) . . ?
N5 C42 N6 111.7(5) . . ?
C41 C42 N6 124.5(6) . . ?
O4 C43 N6 123.5(6) . . ?
O4 C43 C44 122.6(6) . . ?
N6 C43 C44 113.9(6) . . ?
C43 C44 C45 116.9(6) . . ?
C43 C44 H44A 108.1 . . ?
C45 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
C45 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C48 C45 C46 110.0(7) . . ?
C48 C45 C47 109.6(7) . . ?
C46 C45 C47 108.7(7) . . ?
C48 C45 C44 111.0(6) . . ?
C46 C45 C44 106.7(6) . . ?
C47 C45 C44 110.9(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.1(6) . . ?
C50 C49 P2 121.3(5) . . ?
C54 C49 P2 120.5(4) . . ?
C51 C50 C49 120.4(6) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C50 C51 C52 121.0(7) . . ?
C50 C51 H51A 119.5 . . ?
C52 C51 H51A 119.5 . . ?
C51 C52 C53 119.7(7) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C52 C53 C54 119.5(7) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C53 C54 C49 121.2(6) . . ?
C53 C54 H54A 119.4 . . ?
C49 C54 H54A 119.4 . . ?
C56 C55 C60 118.8(6) . . ?
C56 C55 P2 120.9(5) . . ?
C60 C55 P2 120.3(5) . . ?
C55 C56 C57 120.9(6) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C58 C57 C56 119.6(6) . . ?
C58 C57 H57A 120.2 . . ?
C56 C57 H57A 120.2 . . ?
C57 C58 C59 120.8(6) . . ?
C57 C58 H58A 119.6 . . ?
C59 C58 H58A 119.6 . . ?
C58 C59 C60 119.8(6) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C59 C60 C55 120.2(6) . . ?
C59 C60 H60A 119.9 . . ?
C55 C60 H60A 119.9 . . ?
C4S O1S C1S 108.1(6) . . ?
O1S C1S C2S 107.7(6) . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
O1S C1S H1SC 110.2 . . ?
C2S C1S H1SC 110.2 . . ?
H1SB C1S H1SC 108.5 . . ?
C3S C2S C1S 103.4(7) . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C4S C3S C2S 105.2(7) . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
C4S C3S H3SC 110.7 . . ?
C2S C3S H3SC 110.7 . . ?
H3SB C3S H3SC 108.8 . . ?
O1S C4S C3S 110.9(7) . . ?
O1S C4S H4SA 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
O1S C4S H4SB 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 108.1 . . ?
C8S O2S C5S 106.2(11) . . ?
C8SA O2S C5SA 106.2(11) . . ?
O2S C5S C6S 112.3(17) . . ?
O2S C5S H5SA 109.1 . . ?
C6S C5S H5SA 109.1 . . ?
O2S C5S H5SB 109.1 . . ?
C6S C5S H5SB 109.1 . . ?
H5SA C5S H5SB 107.9 . . ?
C5S C6S C7S 92.8(17) . . ?
C5S C6S H6SA 113.1 . . ?
C7S C6S H6SA 113.1 . . ?
C5S C6S H6SB 113.1 . . ?
C7S C6S H6SB 113.1 . . ?
H6SA C6S H6SB 110.5 . . ?
C8S C7S C6S 93(2) . . ?
C8S C7S H7SA 113.1 . . ?
C6S C7S H7SA 113.1 . . ?
C8S C7S H7SB 113.1 . . ?
C6S C7S H7SB 113.1 . . ?
H7SA C7S H7SB 110.5 . . ?
O2S C8S C7S 101(3) . . ?
O2S C8S H8SA 111.5 . . ?
C7S C8S H8SA 111.5 . . ?
O2S C8S H8SB 111.5 . . ?
C7S C8S H8SB 111.5 . . ?
H8SA C8S H8SB 109.3 . . ?
O2S C5SA C6SA 112.3(17) . . ?
O2S C5SA C7SA 78.3(13) . . ?
C6SA C5SA C7SA 40.1(11) . . ?
O2S C5SA H5SC 109.1 . . ?
C6SA C5SA H5SC 109.1 . . ?
C7SA C5SA H5SC 143.5 . . ?
O2S C5SA H5SD 109.1 . . ?
C6SA C5SA H5SD 109.1 . . ?
C7SA C5SA H5SD 102.6 . . ?
H5SC C5SA H5SD 107.9 . . ?
C7SA C6SA C5SA 95.3(19) . . ?
C7SA C6SA H6SC 112.7 . . ?
C5SA C6SA H6SC 112.7 . . ?
C7SA C6SA H6SD 112.7 . . ?
C5SA C6SA H6SD 112.7 . . ?
H6SC C6SA H6SD 110.2 . . ?
C6SA C7SA C8SA 107(2) . . ?
C6SA C7SA C5SA 44.5(13) . . ?
C8SA C7SA C5SA 75.1(11) . . ?
C6SA C7SA H7SC 110.4 . . ?
C8SA C7SA H7SC 110.4 . . ?
C5SA C7SA H7SC 152.7 . . ?
C6SA C7SA H7SD 110.4 . . ?
C8SA C7SA H7SD 110.4 . . ?
C5SA C7SA H7SD 93.3 . . ?
H7SC C7SA H7SD 108.6 . . ?
O2S C8SA C7SA 95.7(17) . . ?
O2S C8SA H8SC 112.6 . . ?
C7SA C8SA H8SC 112.6 . . ?
O2S C8SA H8SD 112.6 . . ?
C7SA C8SA H8SD 112.6 . . ?
H8SC C8SA H8SD 110.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P1 C1 C2 -5.8(6) . . . . ?
C19 P1 C1 C2 -121.0(6) . . . . ?
Pt1 P1 C1 C2 115.0(5) . . . . ?
C25 P1 C1 C6 179.1(5) . . . . ?
C19 P1 C1 C6 63.9(5) . . . . ?
Pt1 P1 C1 C6 -60.1(5) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
P1 C1 C2 C3 -175.4(5) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C4 C5 C6 -2.6(10) . . . . ?
C3 C4 C5 C7 175.2(6) . . . . ?
C4 C5 C6 C1 4.7(9) . . . . ?
C7 C5 C6 C1 -173.0(6) . . . . ?
C2 C1 C6 C5 -3.2(9) . . . . ?
P1 C1 C6 C5 172.1(5) . . . . ?
C8 N1 C7 O1 8.4(12) . . . . ?
C8 N1 C7 C5 -173.4(6) . . . . ?
C6 C5 C7 O1 -152.4(7) . . . . ?
C4 C5 C7 O1 29.8(10) . . . . ?
C6 C5 C7 N1 29.3(9) . . . . ?
C4 C5 C7 N1 -148.4(6) . . . . ?
C12 N2 C8 C9 1.5(11) . . . . ?
C12 N2 C8 N1 -178.1(6) . . . . ?
C7 N1 C8 N2 -174.3(6) . . . . ?
C7 N1 C8 C9 6.1(12) . . . . ?
N2 C8 C9 C10 -1.4(11) . . . . ?
N1 C8 C9 C10 178.1(7) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C9 C10 C11 C12 1.7(12) . . . . ?
C8 N2 C12 C11 0.2(10) . . . . ?
C8 N2 C12 N3 -178.5(6) . . . . ?
C10 C11 C12 N2 -1.7(11) . . . . ?
C10 C11 C12 N3 176.8(7) . . . . ?
C13 N3 C12 N2 177.6(6) . . . . ?
C13 N3 C12 C11 -1.1(12) . . . . ?
C12 N3 C13 O2 13.6(12) . . . . ?
C12 N3 C13 C14 -167.0(6) . . . . ?
O2 C13 C14 C15 30.1(11) . . . . ?
N3 C13 C14 C15 -149.3(7) . . . . ?
C13 C14 C15 C16 -68.2(9) . . . . ?
C13 C14 C15 C17 56.0(10) . . . . ?
C13 C14 C15 C18 173.9(7) . . . . ?
C25 P1 C19 C24 129.9(5) . . . . ?
C1 P1 C19 C24 -122.5(5) . . . . ?
Pt1 P1 C19 C24 3.0(6) . . . . ?
C25 P1 C19 C20 -53.6(6) . . . . ?
C1 P1 C19 C20 54.0(6) . . . . ?
Pt1 P1 C19 C20 179.5(5) . . . . ?
C24 C19 C20 C21 -4.6(10) . . . . ?
P1 C19 C20 C21 178.9(5) . . . . ?
C19 C20 C21 C22 2.2(11) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C20 C19 C24 C23 3.9(9) . . . . ?
P1 C19 C24 C23 -179.5(5) . . . . ?
C22 C23 C24 C19 -0.9(10) . . . . ?
C19 P1 C25 C30 -173.1(4) . . . . ?
C1 P1 C25 C30 78.5(5) . . . . ?
Pt1 P1 C25 C30 -45.2(5) . . . . ?
C19 P1 C25 C26 13.3(6) . . . . ?
C1 P1 C25 C26 -95.1(5) . . . . ?
Pt1 P1 C25 C26 141.2(4) . . . . ?
C30 C25 C26 C27 0.2(8) . . . . ?
P1 C25 C26 C27 173.5(4) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C30 1.6(10) . . . . ?
C28 C29 C30 C25 -2.2(10) . . . . ?
C26 C25 C30 C29 1.3(9) . . . . ?
P1 C25 C30 C29 -172.7(5) . . . . ?
C49 P2 C31 C36 88.2(5) . . . . ?
C55 P2 C31 C36 -163.0(5) . . . . ?
Pt1 P2 C31 C36 -42.5(5) . . . . ?
C49 P2 C31 C32 -88.2(6) . . . . ?
C55 P2 C31 C32 20.5(6) . . . . ?
Pt1 P2 C31 C32 141.1(5) . . . . ?
C36 C31 C32 C33 0.5(10) . . . . ?
P2 C31 C32 C33 176.9(6) . . . . ?
C31 C32 C33 C34 0.8(12) . . . . ?
C32 C33 C34 C35 -1.5(12) . . . . ?
C33 C34 C35 C36 0.9(11) . . . . ?
C33 C34 C35 C37 -176.5(7) . . . . ?
C32 C31 C36 C35 -1.0(9) . . . . ?
P2 C31 C36 C35 -177.6(5) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C37 C35 C36 C31 177.8(6) . . . . ?
C38 N4 C37 O3 -7.6(12) . . . . ?
C38 N4 C37 C35 172.1(6) . . . . ?
C36 C35 C37 O3 -36.4(9) . . . . ?
C34 C35 C37 O3 141.1(7) . . . . ?
C36 C35 C37 N4 143.9(6) . . . . ?
C34 C35 C37 N4 -38.7(9) . . . . ?
C42 N5 C38 C39 -1.3(10) . . . . ?
C42 N5 C38 N4 179.0(5) . . . . ?
C37 N4 C38 N5 -174.9(6) . . . . ?
C37 N4 C38 C39 5.4(11) . . . . ?
N5 C38 C39 C40 1.3(10) . . . . ?
N4 C38 C39 C40 -179.0(6) . . . . ?
C38 C39 C40 C41 -0.9(11) . . . . ?
C39 C40 C41 C42 0.4(11) . . . . ?
C38 N5 C42 C41 0.9(10) . . . . ?
C38 N5 C42 N6 179.1(5) . . . . ?
C40 C41 C42 N5 -0.4(10) . . . . ?
C40 C41 C42 N6 -178.5(6) . . . . ?
C43 N6 C42 N5 -173.7(6) . . . . ?
C43 N6 C42 C41 4.6(11) . . . . ?
C42 N6 C43 O4 -8.7(11) . . . . ?
C42 N6 C43 C44 169.5(6) . . . . ?
O4 C43 C44 C45 -85.0(9) . . . . ?
N6 C43 C44 C45 96.7(7) . . . . ?
C43 C44 C45 C48 63.6(9) . . . . ?
C43 C44 C45 C46 -176.6(7) . . . . ?
C43 C44 C45 C47 -58.4(8) . . . . ?
C55 P2 C49 C50 -138.4(5) . . . . ?
C31 P2 C49 C50 -27.6(5) . . . . ?
Pt1 P2 C49 C50 96.6(4) . . . . ?
C55 P2 C49 C54 42.4(5) . . . . ?
C31 P2 C49 C54 153.2(4) . . . . ?
Pt1 P2 C49 C54 -82.6(5) . . . . ?
C54 C49 C50 C51 1.6(8) . . . . ?
P2 C49 C50 C51 -177.6(4) . . . . ?
C49 C50 C51 C52 -0.5(9) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 -0.6(9) . . . . ?
C52 C53 C54 C49 1.8(9) . . . . ?
C50 C49 C54 C53 -2.2(8) . . . . ?
P2 C49 C54 C53 177.0(4) . . . . ?
C49 P2 C55 C56 -141.6(5) . . . . ?
C31 P2 C55 C56 111.1(5) . . . . ?
Pt1 P2 C55 C56 -9.9(5) . . . . ?
C49 P2 C55 C60 39.3(5) . . . . ?
C31 P2 C55 C60 -68.0(5) . . . . ?
Pt1 P2 C55 C60 171.0(4) . . . . ?
C60 C55 C56 C57 0.5(9) . . . . ?
P2 C55 C56 C57 -178.7(5) . . . . ?
C55 C56 C57 C58 1.1(10) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C58 C59 C60 C55 2.1(10) . . . . ?
C56 C55 C60 C59 -2.1(9) . . . . ?
P2 C55 C60 C59 177.0(5) . . . . ?
C4S O1S C1S C2S 16.4(11) . . . . ?
O1S C1S C2S C3S -22.0(11) . . . . ?
C1S C2S C3S C4S 19.1(12) . . . . ?
C1S O1S C4S C3S -3.8(13) . . . . ?
C2S C3S C4S O1S -10.3(14) . . . . ?
C8S O2S C5S C6S -5(3) . . . . ?
O2S C5S C6S C7S -27(3) . . . . ?
C5S C6S C7S C8S 49(3) . . . . ?
C5S O2S C8S C7S 43(2) . . . . ?
C6S C7S C8S O2S -55(3) . . . . ?
C8SA O2S C5SA C6SA -5(3) . . . . ?
C8SA O2S C5SA C7SA 17(2) . . . . ?
O2S C5SA C6SA C7SA 34(3) . . . . ?
C5SA C6SA C7SA C8SA -47(3) . . . . ?
C5SA O2S C8SA C7SA -21(2) . . . . ?
C6SA C7SA C8SA O2S 46(3) . . . . ?
C5SA C7SA C8SA O2S 14.3(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 0.88 2.73 3.580(5) 162.3 .
N3 H3A O1S 0.88 2.14 2.948(7) 153.2 .
N4 H4B O2S 0.88 2.08 2.880(8) 151.1 4_576
N6 H6B O3 0.88 2.07 2.922(6) 164.0 4_575
C9 H9A O1 0.95 2.28 2.870(8) 119.7 .
C11 H11A O2 0.95 2.25 2.842(7) 119.8 .
C14 H14B O1S 0.99 2.58 3.306(8) 130.5 .
C39 H39A O3 0.95 2.37 2.937(8) 118.2 .
C41 H41A O4 0.95 2.34 2.914(8) 118.4 .
C56 H56A Cl2 0.95 2.82 3.396(7) 120.4 .
C7SA H7SC Cl1 0.99 2.88 3.86(4) 170.5 1_554
C7SA H7SC Cl1 0.99 2.88 3.86(4) 170.5 1_554

_refine_diff_density_max         1.092
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.107



