# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_gavr35
_database_code_depnum_ccdc_archive 'CCDC 1908958'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2020-04-01 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         'C59 H99 B N8 O8 P2 Pd,B f4, 2(c cl3 h)'
_chemical_formula_sum            'C61 H101 B Cl6 F4 N8 O8 P2 Pd'
_chemical_formula_weight         1542.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.8737(6)
_cell_length_b                   24.9640(10)
_cell_length_c                   29.062(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7888.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    31466
_cell_measurement_theta_min      7
_cell_measurement_theta_max      102

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .09
_exptl_absorpt_coefficient_mu    4.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.688

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      280
_diffrn_measurement_method       'rotation method'

_diffrn_reflns_number            37788
_diffrn_reflns_av_unetI/netI     0.1431
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.519
_diffrn_reflns_theta_max         56.462
_diffrn_reflns_theta_full        56.462
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8871
_reflns_number_gt                3910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_max     0.768
_reflns_Friedel_fraction_full    0.768

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1521P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00152(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8871
_refine_ls_number_parameters     841
_refine_ls_number_restraints     910
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2625
_refine_ls_wR_factor_gt          0.2319
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.886
_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
Pd1 Pd 0.25037(16) 0.52489(7) 0.59186(5) 0.0725(7) Uani 1 1 d . U . . .
Cl1 Cl 0.0132(8) 0.3003(4) 0.6447(3) 0.120(3) Uani 1 1 d . U . . .
Cl2 Cl 0.1768(9) 0.3839(4) 0.6232(3) 0.149(4) Uani 1 1 d . U . . .
Cl3 Cl 0.2414(11) 0.2775(4) 0.6026(3) 0.173(4) Uani 1 1 d . U . . .
C90 C 0.124(2) 0.3228(12) 0.6056(8) 0.095(6) Uani 1 1 d . U . . .
H90 H 0.0867 0.3264 0.5751 0.115 Uiso 1 1 calc R U . . .
B1 B 0.263(2) 0.5450(8) 0.8375(6) 0.125(10) Uani 1 1 d D U . . .
F1 F 0.257(2) 0.4940(7) 0.8252(5) 0.146(6) Uani 1 1 d D U . . .
F2 F 0.2029(16) 0.5794(7) 0.8111(5) 0.144(7) Uani 1 1 d D U . . .
F3 F 0.238(3) 0.5484(9) 0.8823(5) 0.229(11) Uani 1 1 d D U . . .
F4 F 0.378(2) 0.5629(11) 0.8438(9) 0.231(10) Uani 1 1 d D U . . .
C81 C 0.0818(18) 0.5467(17) 0.6223(8) 0.135(13) Uani 1 1 d . U . . .
H81A H 0.0461 0.5212 0.6436 0.162 Uiso 1 1 calc R U . . .
H81B H 0.0738 0.5837 0.6321 0.162 Uiso 1 1 calc R U . . .
C82 C 0.066(2) 0.538(2) 0.5808(11) 0.171(13) Uani 1 1 d . U . . .
H82 H 0.0134 0.5643 0.5700 0.205 Uiso 1 1 calc R U . . .
C83 C 0.089(2) 0.5097(17) 0.5489(9) 0.132(13) Uani 1 1 d . U . . .
H83A H 0.0874 0.5262 0.5187 0.158 Uiso 1 1 calc R U . . .
H83B H 0.0550 0.4737 0.5496 0.158 Uiso 1 1 calc R U . . .
C70 C 0.1292(18) 0.7318(10) 0.5794(12) 0.170(8) Uani 0.522(3) 1 d D U P A 1
H70 H 0.1003 0.7134 0.6072 0.204 Uiso 0.522(3) 1 calc R U P A 1
Cl4 Cl 0.0023(19) 0.7400(10) 0.5443(8) 0.189(4) Uani 0.522(3) 1 d D U P A 1
Cl5 Cl 0.220(2) 0.6881(9) 0.5511(7) 0.189(4) Uani 0.522(3) 1 d D U P A 1
Cl6 Cl 0.190(2) 0.7907(9) 0.5969(8) 0.189(4) Uani 0.522(3) 1 d D U P A 1
C71 C 0.135(3) 0.7297(16) 0.5891(15) 0.170(8) Uani 0.478(3) 1 d D U P B 2
H71 H 0.1177 0.7079 0.6164 0.204 Uiso 0.478(3) 1 calc R U P B 2
Cl41 Cl 0.090(2) 0.6912(11) 0.5434(9) 0.189(4) Uani 0.478(3) 1 d D U P B 2
Cl51 Cl 0.2899(16) 0.7327(11) 0.5853(8) 0.189(4) Uani 0.478(3) 1 d D U P B 2
Cl61 Cl 0.081(2) 0.7913(8) 0.6019(9) 0.189(4) Uani 0.478(3) 1 d D U P B 2
P1 P 0.3760(6) 0.4915(3) 0.53584(19) 0.070(2) Uani 1 1 d . U . . .
O1 O 0.3142(12) 0.4341(7) 0.5238(4) 0.076(4) Uani 1 1 d . U . . .
O2 O 0.0181(14) 0.3618(8) 0.5155(6) 0.097(6) Uani 1 1 d . U . . .
O3 O -0.1140(15) 0.5310(8) 0.4680(6) 0.100(6) Uani 1 1 d . U . . .
O4 O 0.0209(16) 0.5490(8) 0.4107(6) 0.098(5) Uani 1 1 d . U . . .
N1 N 0.5317(15) 0.4798(9) 0.5376(5) 0.076(5) Uani 1 1 d . U . . .
N2 N 0.3888(17) 0.5271(9) 0.4895(5) 0.083(5) Uani 1 1 d . U . . .
N3 N 0.1612(15) 0.3839(8) 0.4607(5) 0.065(5) Uani 1 1 d . U . . .
H33 H 0.1719 0.4002 0.4350 0.078 Uiso 1 1 calc R U . . .
N4 N -0.0024(18) 0.4666(10) 0.4325(6) 0.081(5) Uani 1 1 d . U . . .
H44 H 0.0556 0.4614 0.4128 0.097 Uiso 1 1 calc R U . . .
C1 C 0.5887(16) 0.4461(10) 0.5699(6) 0.069(6) Uani 1 1 d D U . . .
C2 C 0.528(2) 0.4064(9) 0.5942(7) 0.079(6) Uani 1 1 d D U . . .
H2 H 0.4433 0.4032 0.5899 0.095 Uiso 1 1 calc R U . . .
C3 C 0.5841(19) 0.3712(11) 0.6244(8) 0.095(8) Uani 1 1 d D U . . .
H3 H 0.5372 0.3473 0.6415 0.114 Uiso 1 1 calc R U . . .
C4 C 0.7120(19) 0.3719(11) 0.6290(9) 0.103(8) Uani 1 1 d D U . . .
H4 H 0.7535 0.3467 0.6468 0.124 Uiso 1 1 calc R U . . .
C5 C 0.773(2) 0.4120(11) 0.6058(8) 0.105(8) Uani 1 1 d D U . . .
H5 H 0.8577 0.4154 0.6099 0.126 Uiso 1 1 calc R U . . .
C6 C 0.7140(16) 0.4471(11) 0.5769(7) 0.089(7) Uani 1 1 d D U . . .
H6 H 0.7606 0.4726 0.5613 0.107 Uiso 1 1 calc R U . . .
C7 C 0.603(2) 0.5183(12) 0.5077(7) 0.086(7) Uani 1 1 d . U . . .
H7A H 0.6225 0.5511 0.5240 0.103 Uiso 1 1 calc R U . . .
H7B H 0.6785 0.5022 0.4964 0.103 Uiso 1 1 calc R U . . .
C8 C 0.515(2) 0.5282(12) 0.4697(7) 0.084(6) Uani 1 1 d . U . . .
H8 H 0.5234 0.5011 0.4455 0.101 Uiso 1 1 calc R U . . .
C9 C 0.526(3) 0.5845(13) 0.4497(9) 0.114(8) Uani 1 1 d . U . . .
H9A H 0.5820 0.5852 0.4237 0.136 Uiso 1 1 calc R U . . .
H9B H 0.5543 0.6099 0.4727 0.136 Uiso 1 1 calc R U . . .
C10 C 0.388(3) 0.5969(15) 0.4342(10) 0.137(10) Uani 1 1 d . U . . .
H10A H 0.3742 0.6352 0.4321 0.165 Uiso 1 1 calc R U . . .
H10B H 0.3710 0.5810 0.4044 0.165 Uiso 1 1 calc R U . . .
C11 C 0.303(2) 0.5717(13) 0.4718(8) 0.111(8) Uani 1 1 d . U . . .
H11A H 0.2831 0.5973 0.4958 0.133 Uiso 1 1 calc R U . . .
H11B H 0.2280 0.5573 0.4588 0.133 Uiso 1 1 calc R U . . .
C12 C 0.368(2) 0.4031(11) 0.4861(7) 0.079(6) Uani 1 1 d . U . . .
H12A H 0.4465 0.3877 0.4945 0.095 Uiso 1 1 calc R U . . .
H12B H 0.3770 0.4244 0.4584 0.095 Uiso 1 1 calc R U . . .
C13 C 0.262(2) 0.3578(9) 0.4807(6) 0.071(5) Uani 1 1 d . U . . .
H13 H 0.2379 0.3459 0.5115 0.085 Uiso 1 1 calc R U . . .
C14 C 0.309(2) 0.3077(11) 0.4531(8) 0.081(6) Uani 1 1 d . U . . .
C15 C 0.201(3) 0.2678(12) 0.4492(11) 0.132(11) Uani 1 1 d . U . . .
H15A H 0.2197 0.2416 0.4260 0.197 Uiso 1 1 calc R U . . .
H15B H 0.1278 0.2868 0.4409 0.197 Uiso 1 1 calc R U . . .
H15C H 0.1894 0.2502 0.4782 0.197 Uiso 1 1 calc R U . . .
C16 C 0.348(3) 0.3261(11) 0.4040(7) 0.118(10) Uani 1 1 d . U . . .
H16A H 0.4101 0.3532 0.4064 0.178 Uiso 1 1 calc R U . . .
H16B H 0.2775 0.3406 0.3883 0.178 Uiso 1 1 calc R U . . .
H16C H 0.3791 0.2961 0.3872 0.178 Uiso 1 1 calc R U . . .
C17 C 0.422(2) 0.2827(12) 0.4781(9) 0.107(9) Uani 1 1 d . U . . .
H17A H 0.4551 0.2542 0.4598 0.161 Uiso 1 1 calc R U . . .
H17B H 0.3965 0.2688 0.5074 0.161 Uiso 1 1 calc R U . . .
H17C H 0.4835 0.3097 0.4827 0.161 Uiso 1 1 calc R U . . .
C18 C 0.045(2) 0.3848(11) 0.4806(8) 0.069(6) Uani 1 1 d . U . . .
C19 C -0.0520(18) 0.4198(11) 0.4568(8) 0.071(5) Uani 1 1 d . U . . .
H19 H -0.0998 0.4351 0.4822 0.086 Uiso 1 1 calc R U . . .
C20 C -0.148(2) 0.3888(12) 0.4279(8) 0.081(6) Uani 1 1 d . U . . .
C21 C -0.232(2) 0.4278(11) 0.4017(7) 0.108(8) Uani 1 1 d . U . . .
H21A H -0.1824 0.4537 0.3858 0.162 Uiso 1 1 calc R U . . .
H21B H -0.2850 0.4458 0.4231 0.162 Uiso 1 1 calc R U . . .
H21C H -0.2805 0.4082 0.3799 0.162 Uiso 1 1 calc R U . . .
C22 C -0.224(2) 0.3544(12) 0.4616(8) 0.117(9) Uani 1 1 d . U . . .
H22A H -0.3040 0.3483 0.4491 0.175 Uiso 1 1 calc R U . . .
H22B H -0.2310 0.3728 0.4905 0.175 Uiso 1 1 calc R U . . .
H22C H -0.1830 0.3207 0.4663 0.175 Uiso 1 1 calc R U . . .
C23 C -0.082(2) 0.3524(12) 0.3935(7) 0.100(8) Uani 1 1 d . U . . .
H23A H -0.1403 0.3391 0.3715 0.150 Uiso 1 1 calc R U . . .
H23B H -0.0453 0.3228 0.4096 0.150 Uiso 1 1 calc R U . . .
H23C H -0.0193 0.3723 0.3779 0.150 Uiso 1 1 calc R U . . .
C24 C -0.042(3) 0.5170(14) 0.4390(9) 0.076(6) Uani 1 1 d . U . . .
C25 C -0.015(3) 0.6048(13) 0.4050(10) 0.105(7) Uani 1 1 d . U . . .
C26 C -0.012(3) 0.6372(13) 0.4471(10) 0.137(11) Uani 1 1 d . U . . .
H26A H -0.0700 0.6229 0.4690 0.206 Uiso 1 1 calc R U . . .
H26B H -0.0342 0.6735 0.4400 0.206 Uiso 1 1 calc R U . . .
H26C H 0.0688 0.6363 0.4601 0.206 Uiso 1 1 calc R U . . .
C27 C 0.076(3) 0.6246(13) 0.3674(10) 0.146(11) Uani 1 1 d . U . . .
H27A H 0.1586 0.6171 0.3769 0.219 Uiso 1 1 calc R U . . .
H27B H 0.0659 0.6625 0.3631 0.219 Uiso 1 1 calc R U . . .
H27C H 0.0590 0.6064 0.3390 0.219 Uiso 1 1 calc R U . . .
C28 C -0.157(3) 0.6041(15) 0.3865(11) 0.169(13) Uani 1 1 d . U . . .
H28A H -0.1707 0.5724 0.3685 0.254 Uiso 1 1 calc R U . . .
H28B H -0.1718 0.6352 0.3679 0.254 Uiso 1 1 calc R U . . .
H28C H -0.2123 0.6042 0.4123 0.254 Uiso 1 1 calc R U . . .
P1A P 0.3715(5) 0.5512(3) 0.65108(19) 0.0702(19) Uani 1 1 d . U . . .
O1A O 0.3271(13) 0.6111(7) 0.6630(4) 0.075(4) Uani 1 1 d . U . . .
O2A O 0.0465(14) 0.6840(9) 0.6747(6) 0.106(7) Uani 1 1 d . U . . .
O3A O -0.1151(15) 0.5164(8) 0.7076(5) 0.095(6) Uani 1 1 d . U . . .
O4A O -0.0091(17) 0.4904(8) 0.7683(5) 0.099(5) Uani 1 1 d . U . . .
N1A N 0.5279(15) 0.5544(9) 0.6493(5) 0.076(5) Uani 1 1 d . U . . .
N2A N 0.3684(17) 0.5143(9) 0.6979(6) 0.083(5) Uani 1 1 d . U . . .
N3A N 0.1667(18) 0.6568(8) 0.7333(6) 0.076(5) Uani 1 1 d . U . . .
H33A H 0.1682 0.6413 0.7597 0.091 Uiso 1 1 calc R U . . .
N4A N -0.0038(19) 0.5738(10) 0.7502(7) 0.083(5) Uani 1 1 d . U . . .
H44A H 0.0527 0.5756 0.7709 0.100 Uiso 1 1 calc R U . . .
C1A C 0.5926(17) 0.5895(10) 0.6214(7) 0.077(6) Uani 1 1 d D U . . .
C2A C 0.7201(16) 0.5846(11) 0.6188(7) 0.086(7) Uani 1 1 d D U . . .
H2A H 0.7629 0.5597 0.6364 0.104 Uiso 1 1 calc R U . . .
C3A C 0.779(2) 0.6186(10) 0.5888(9) 0.106(8) Uani 1 1 d D U . . .
H3A H 0.8640 0.6153 0.5861 0.127 Uiso 1 1 calc R U . . .
C4A C 0.723(2) 0.6571(12) 0.5623(9) 0.116(9) Uani 1 1 d D U . . .
H4A H 0.7677 0.6795 0.5431 0.140 Uiso 1 1 calc R U . . .
C5A C 0.597(2) 0.6613(12) 0.5654(9) 0.114(9) Uani 1 1 d D U . . .
H5A H 0.5554 0.6872 0.5485 0.137 Uiso 1 1 calc R U . . .
C6A C 0.533(2) 0.6268(10) 0.5941(8) 0.093(7) Uani 1 1 d D U . . .
H6A H 0.4474 0.6287 0.5949 0.111 Uiso 1 1 calc R U . . .
C7A C 0.5842(19) 0.5171(11) 0.6816(7) 0.073(6) Uani 1 1 d . U . . .
H7A1 H 0.6583 0.5328 0.6944 0.088 Uiso 1 1 calc R U . . .
H7A2 H 0.6067 0.4844 0.6657 0.088 Uiso 1 1 calc R U . . .
C8A C 0.495(2) 0.5045(11) 0.7197(7) 0.077(6) Uani 1 1 d . U . . .
H8A H 0.5076 0.5287 0.7459 0.092 Uiso 1 1 calc R U . . .
C9A C 0.489(2) 0.4454(13) 0.7362(9) 0.096(8) Uani 1 1 d . U . . .
H9A1 H 0.5499 0.4239 0.7205 0.116 Uiso 1 1 calc R U . . .
H9A2 H 0.5031 0.4432 0.7691 0.116 Uiso 1 1 calc R U . . .
C10A C 0.367(2) 0.4269(12) 0.7252(10) 0.109(8) Uani 1 1 d . U . . .
H10C H 0.3302 0.4111 0.7524 0.131 Uiso 1 1 calc R U . . .
H10D H 0.3722 0.3995 0.7017 0.131 Uiso 1 1 calc R U . . .
C11A C 0.288(2) 0.4723(11) 0.7084(8) 0.087(6) Uani 1 1 d . U . . .
H11C H 0.2426 0.4615 0.6813 0.104 Uiso 1 1 calc R U . . .
H11D H 0.2306 0.4831 0.7321 0.104 Uiso 1 1 calc R U . . .
C12A C 0.372(2) 0.6386(11) 0.7040(8) 0.082(7) Uani 1 1 d . U . . .
H12C H 0.4529 0.6530 0.6982 0.099 Uiso 1 1 calc R U . . .
H12D H 0.3773 0.6134 0.7293 0.099 Uiso 1 1 calc R U . . .
C13A C 0.283(2) 0.6841(10) 0.7167(7) 0.075(6) Uani 1 1 d . U . . .
H13A H 0.2626 0.7027 0.6881 0.091 Uiso 1 1 calc R U . . .
C14A C 0.327(2) 0.7246(12) 0.7489(8) 0.086(6) Uani 1 1 d . U . . .
C15A C 0.434(3) 0.7560(12) 0.7275(10) 0.119(10) Uani 1 1 d . U . . .
H15D H 0.4962 0.7314 0.7171 0.179 Uiso 1 1 calc R U . . .
H15E H 0.4689 0.7796 0.7502 0.179 Uiso 1 1 calc R U . . .
H15F H 0.4048 0.7767 0.7020 0.179 Uiso 1 1 calc R U . . .
C16A C 0.377(3) 0.6992(13) 0.7942(8) 0.118(9) Uani 1 1 d . U . . .
H16D H 0.3193 0.6735 0.8057 0.177 Uiso 1 1 calc R U . . .
H16E H 0.3898 0.7268 0.8167 0.177 Uiso 1 1 calc R U . . .
H16F H 0.4543 0.6817 0.7880 0.177 Uiso 1 1 calc R U . . .
C17A C 0.228(3) 0.7649(11) 0.7587(10) 0.128(10) Uani 1 1 d . U . . .
H17D H 0.2645 0.7985 0.7670 0.193 Uiso 1 1 calc R U . . .
H17E H 0.1774 0.7523 0.7836 0.193 Uiso 1 1 calc R U . . .
H17F H 0.1778 0.7696 0.7317 0.193 Uiso 1 1 calc R U . . .
C18A C 0.063(2) 0.6553(11) 0.7095(9) 0.076(6) Uani 1 1 d . U . . .
C19A C -0.045(2) 0.6231(12) 0.7289(8) 0.080(5) Uani 1 1 d . U . . .
H19A H -0.0913 0.6114 0.7016 0.096 Uiso 1 1 calc R U . . .
C20A C -0.139(3) 0.6570(12) 0.7567(8) 0.093(7) Uani 1 1 d . U . . .
C21A C -0.166(3) 0.7088(13) 0.7328(12) 0.143(11) Uani 1 1 d . U . . .
H21D H -0.0941 0.7313 0.7341 0.215 Uiso 1 1 calc R U . . .
H21E H -0.2331 0.7264 0.7477 0.215 Uiso 1 1 calc R U . . .
H21F H -0.1862 0.7018 0.7013 0.215 Uiso 1 1 calc R U . . .
C22A C -0.252(2) 0.6226(12) 0.7643(8) 0.115(9) Uani 1 1 d . U . . .
H22D H -0.2966 0.6354 0.7907 0.173 Uiso 1 1 calc R U . . .
H22E H -0.2278 0.5861 0.7693 0.173 Uiso 1 1 calc R U . . .
H22F H -0.3044 0.6245 0.7376 0.173 Uiso 1 1 calc R U . . .
C23A C -0.079(2) 0.6676(15) 0.8064(9) 0.140(12) Uani 1 1 d . U . . .
H23D H 0.0078 0.6735 0.8030 0.210 Uiso 1 1 calc R U . . .
H23E H -0.0926 0.6370 0.8258 0.210 Uiso 1 1 calc R U . . .
H23F H -0.1162 0.6986 0.8201 0.210 Uiso 1 1 calc R U . . .
C24A C -0.047(2) 0.5280(14) 0.7398(8) 0.073(6) Uani 1 1 d . U . . .
C25A C -0.058(2) 0.4352(13) 0.7700(8) 0.090(6) Uani 1 1 d . U . . .
C26A C -0.010(3) 0.4048(14) 0.7281(10) 0.131(11) Uani 1 1 d . U . . .
H26D H 0.0535 0.4253 0.7135 0.197 Uiso 1 1 calc R U . . .
H26E H -0.0766 0.3993 0.7068 0.197 Uiso 1 1 calc R U . . .
H26F H 0.0220 0.3708 0.7376 0.197 Uiso 1 1 calc R U . . .
C27A C -0.009(4) 0.4142(15) 0.8114(10) 0.197(16) Uani 1 1 d . U . . .
H27D H -0.0363 0.3779 0.8153 0.295 Uiso 1 1 calc R U . . .
H27E H -0.0368 0.4354 0.8369 0.295 Uiso 1 1 calc R U . . .
H27F H 0.0792 0.4150 0.8102 0.295 Uiso 1 1 calc R U . . .
C28A C -0.204(2) 0.4371(15) 0.7707(10) 0.144(11) Uani 1 1 d . U . . .
H28D H -0.2364 0.4013 0.7680 0.217 Uiso 1 1 calc R U . . .
H28E H -0.2334 0.4583 0.7454 0.217 Uiso 1 1 calc R U . . .
H28F H -0.2319 0.4526 0.7991 0.217 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C82 2.06(3) . ?
Pd1 C81 2.11(2) . ?
Pd1 C83 2.19(2) . ?
Pd1 P1A 2.265(6) . ?
Pd1 P1 2.283(6) . ?
Cl1 C90 1.75(3) . ?
Cl2 C90 1.71(3) . ?
Cl3 C90 1.71(3) . ?
C90 H90 0.9800 . ?
B1 F1 1.323(13) . ?
B1 F2 1.326(13) . ?
B1 F4 1.334(13) . ?
B1 F3 1.334(13) . ?
C81 C82 1.24(3) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.19(4) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C70 Cl5 1.684(13) . ?
C70 Cl6 1.688(12) . ?
C70 Cl4 1.729(12) . ?
C70 H70 0.9800 . ?
C71 Cl61 1.69(3) . ?
C71 Cl51 1.69(3) . ?
C71 Cl41 1.710(13) . ?
C71 H71 0.9800 . ?
P1 N2 1.618(19) . ?
P1 O1 1.621(17) . ?
P1 N1 1.719(18) . ?
O1 C12 1.46(2) . ?
O2 C18 1.20(3) . ?
O3 C24 1.20(3) . ?
O4 C24 1.33(3) . ?
O4 C25 1.46(3) . ?
N1 C1 1.40(3) . ?
N1 C7 1.51(3) . ?
N2 C8 1.49(3) . ?
N2 C11 1.54(3) . ?
N3 C18 1.39(3) . ?
N3 C13 1.40(3) . ?
N3 H33 0.8600 . ?
N4 C24 1.34(3) . ?
N4 C19 1.47(3) . ?
N4 H44 0.8600 . ?
C1 C6 1.378(13) . ?
C1 C2 1.385(13) . ?
C2 C3 1.387(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.49(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.53(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.60(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.56(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.62(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.57(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.54(3) . ?
C14 C16 1.56(3) . ?
C14 C17 1.56(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.53(3) . ?
C19 C20 1.55(3) . ?
C19 H19 0.9800 . ?
C20 C23 1.53(3) . ?
C20 C21 1.54(3) . ?
C20 C22 1.54(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.47(4) . ?
C25 C27 1.56(4) . ?
C25 C28 1.63(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1A O1A 1.609(17) . ?
P1A N2A 1.64(2) . ?
P1A N1A 1.703(18) . ?
O1A C12A 1.46(2) . ?
O2A C18A 1.25(3) . ?
O3A C24A 1.22(3) . ?
O4A C24A 1.32(3) . ?
O4A C25A 1.48(3) . ?
N1A C1A 1.39(3) . ?
N1A C7A 1.46(3) . ?
N2A C11A 1.40(3) . ?
N2A C8A 1.53(3) . ?
N3A C18A 1.33(3) . ?
N3A C13A 1.52(3) . ?
N3A H33A 0.8600 . ?
N4A C24A 1.27(3) . ?
N4A C19A 1.45(3) . ?
N4A H44A 0.8600 . ?
C1A C6A 1.387(13) . ?
C1A C2A 1.394(13) . ?
C2A C3A 1.378(13) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.376(13) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.371(13) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.387(13) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.51(3) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.56(4) . ?
C8A H8A 0.9800 . ?
C9A C10A 1.43(3) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.50(3) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12A C13A 1.53(3) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13A C14A 1.46(3) . ?
C13A H13A 0.9800 . ?
C14A C17A 1.50(4) . ?
C14A C15A 1.54(3) . ?
C14A C16A 1.56(3) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A C19A 1.53(3) . ?
C19A C20A 1.55(3) . ?
C19A H19A 0.9800 . ?
C20A C21A 1.49(4) . ?
C20A C22A 1.52(3) . ?
C20A C23A 1.61(3) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C25A C27A 1.42(3) . ?
C25A C26A 1.52(4) . ?
C25A C28A 1.60(3) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C82 Pd1 C81 34.6(9) . . ?
C82 Pd1 C83 32.3(11) . . ?
C81 Pd1 C83 65.5(10) . . ?
C82 Pd1 P1A 129.9(10) . . ?
C81 Pd1 P1A 96.5(8) . . ?
C83 Pd1 P1A 161.9(8) . . ?
C82 Pd1 P1 121.9(9) . . ?
C81 Pd1 P1 156.1(8) . . ?
C83 Pd1 P1 90.6(8) . . ?
P1A Pd1 P1 107.4(2) . . ?
Cl3 C90 Cl2 111.0(16) . . ?
Cl3 C90 Cl1 109.6(16) . . ?
Cl2 C90 Cl1 108.7(13) . . ?
Cl3 C90 H90 109.1 . . ?
Cl2 C90 H90 109.1 . . ?
Cl1 C90 H90 109.1 . . ?
F1 B1 F2 116.0(19) . . ?
F1 B1 F4 114(2) . . ?
F2 B1 F4 109.0(19) . . ?
F1 B1 F3 108.4(18) . . ?
F2 B1 F3 114.8(19) . . ?
F4 B1 F3 92(2) . . ?
C82 C81 Pd1 70.5(17) . . ?
C82 C81 H81A 116.6 . . ?
Pd1 C81 H81A 116.6 . . ?
C82 C81 H81B 116.6 . . ?
Pd1 C81 H81B 116.6 . . ?
H81A C81 H81B 113.6 . . ?
C83 C82 C81 147(5) . . ?
C83 C82 Pd1 80(2) . . ?
C81 C82 Pd1 74.9(17) . . ?
C83 C82 H82 106.6 . . ?
C81 C82 H82 106.6 . . ?
Pd1 C82 H82 139.6 . . ?
C82 C83 Pd1 67.7(18) . . ?
C82 C83 H83A 116.9 . . ?
Pd1 C83 H83A 116.9 . . ?
C82 C83 H83B 116.9 . . ?
Pd1 C83 H83B 116.9 . . ?
H83A C83 H83B 113.9 . . ?
Cl5 C70 Cl6 118.9(18) . . ?
Cl5 C70 Cl4 104.7(17) . . ?
Cl6 C70 Cl4 112.6(18) . . ?
Cl5 C70 H70 106.6 . . ?
Cl6 C70 H70 106.6 . . ?
Cl4 C70 H70 106.6 . . ?
Cl61 C71 Cl51 109(2) . . ?
Cl61 C71 Cl41 126(3) . . ?
Cl51 C71 Cl41 105(2) . . ?
Cl61 C71 H71 105.2 . . ?
Cl51 C71 H71 105.2 . . ?
Cl41 C71 H71 105.2 . . ?
N2 P1 O1 109.9(9) . . ?
N2 P1 N1 91.9(9) . . ?
O1 P1 N1 105.3(10) . . ?
N2 P1 Pd1 116.4(8) . . ?
O1 P1 Pd1 103.3(6) . . ?
N1 P1 Pd1 129.1(6) . . ?
C12 O1 P1 117.7(14) . . ?
C24 O4 C25 120(2) . . ?
C1 N1 C7 122.6(17) . . ?
C1 N1 P1 123.9(14) . . ?
C7 N1 P1 112.3(15) . . ?
C8 N2 C11 114.4(19) . . ?
C8 N2 P1 114.4(16) . . ?
C11 N2 P1 128.5(14) . . ?
C18 N3 C13 123.1(18) . . ?
C18 N3 H33 118.4 . . ?
C13 N3 H33 118.4 . . ?
C24 N4 C19 124(2) . . ?
C24 N4 H44 118.0 . . ?
C19 N4 H44 118.0 . . ?
C6 C1 C2 114(2) . . ?
C6 C1 N1 122(2) . . ?
C2 C1 N1 123.9(17) . . ?
C1 C2 C3 124(2) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116(2) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 123(2) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C8 C7 N1 101.6(18) . . ?
C8 C7 H7A 111.5 . . ?
N1 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
N1 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
N2 C8 C7 107.7(16) . . ?
N2 C8 C9 104(2) . . ?
C7 C8 C9 112(2) . . ?
N2 C8 H8 110.8 . . ?
C7 C8 H8 110.8 . . ?
C9 C8 H8 110.8 . . ?
C8 C9 C10 102(2) . . ?
C8 C9 H9A 111.4 . . ?
C10 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C10 C9 H9B 111.4 . . ?
H9A C9 H9B 109.3 . . ?
C11 C10 C9 106(2) . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N2 C11 C10 99.7(19) . . ?
N2 C11 H11A 111.8 . . ?
C10 C11 H11A 111.8 . . ?
N2 C11 H11B 111.8 . . ?
C10 C11 H11B 111.8 . . ?
H11A C11 H11B 109.6 . . ?
O1 C12 C13 99.1(16) . . ?
O1 C12 H12A 111.9 . . ?
C13 C12 H12A 111.9 . . ?
O1 C12 H12B 111.9 . . ?
C13 C12 H12B 111.9 . . ?
H12A C12 H12B 109.6 . . ?
N3 C13 C14 114.5(17) . . ?
N3 C13 C12 105.7(19) . . ?
C14 C13 C12 112.0(19) . . ?
N3 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
C15 C14 C16 109(2) . . ?
C15 C14 C17 112(2) . . ?
C16 C14 C17 109(2) . . ?
C15 C14 C13 108(2) . . ?
C16 C14 C13 109(2) . . ?
C17 C14 C13 110(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 N3 124(2) . . ?
O2 C18 C19 119(2) . . ?
N3 C18 C19 116(2) . . ?
N4 C19 C18 114.8(18) . . ?
N4 C19 C20 112.6(19) . . ?
C18 C19 C20 115(2) . . ?
N4 C19 H19 104.3 . . ?
C18 C19 H19 104.3 . . ?
C20 C19 H19 104.3 . . ?
C23 C20 C21 109.3(19) . . ?
C23 C20 C22 109(2) . . ?
C21 C20 C22 110.5(19) . . ?
C23 C20 C19 109.7(18) . . ?
C21 C20 C19 111(2) . . ?
C22 C20 C19 107.1(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 126(3) . . ?
O3 C24 N4 125(3) . . ?
O4 C24 N4 108(3) . . ?
O4 C25 C26 115(2) . . ?
O4 C25 C27 102(3) . . ?
C26 C25 C27 113(3) . . ?
O4 C25 C28 106(2) . . ?
C26 C25 C28 107(3) . . ?
C27 C25 C28 112(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1A P1A N2A 109.6(9) . . ?
O1A P1A N1A 105.2(10) . . ?
N2A P1A N1A 94.1(9) . . ?
O1A P1A Pd1 105.0(5) . . ?
N2A P1A Pd1 117.1(8) . . ?
N1A P1A Pd1 124.9(6) . . ?
C12A O1A P1A 121.0(13) . . ?
C24A O4A C25A 125(2) . . ?
C1A N1A C7A 124.6(17) . . ?
C1A N1A P1A 123.7(15) . . ?
C7A N1A P1A 111.7(14) . . ?
C11A N2A C8A 110.4(19) . . ?
C11A N2A P1A 128.0(16) . . ?
C8A N2A P1A 114.4(15) . . ?
C18A N3A C13A 124(2) . . ?
C18A N3A H33A 117.9 . . ?
C13A N3A H33A 117.9 . . ?
C24A N4A C19A 123(2) . . ?
C24A N4A H44A 118.6 . . ?
C19A N4A H44A 118.6 . . ?
N1A C1A C6A 121.5(18) . . ?
N1A C1A C2A 119(2) . . ?
C6A C1A C2A 120(2) . . ?
C3A C2A C1A 116(2) . . ?
C3A C2A H2A 121.8 . . ?
C1A C2A H2A 121.8 . . ?
C4A C3A C2A 125(2) . . ?
C4A C3A H3A 117.4 . . ?
C2A C3A H3A 117.4 . . ?
C5A C4A C3A 118(3) . . ?
C5A C4A H4A 121.2 . . ?
C3A C4A H4A 121.2 . . ?
C4A C5A C6A 120(3) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
C1A C6A C5A 122(2) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
N1A C7A C8A 109.5(18) . . ?
N1A C7A H7A1 109.8 . . ?
C8A C7A H7A1 109.8 . . ?
N1A C7A H7A2 109.8 . . ?
C8A C7A H7A2 109.8 . . ?
H7A1 C7A H7A2 108.2 . . ?
C7A C8A N2A 104.0(16) . . ?
C7A C8A C9A 117(2) . . ?
N2A C8A C9A 104(2) . . ?
C7A C8A H8A 110.5 . . ?
N2A C8A H8A 110.5 . . ?
C9A C8A H8A 110.5 . . ?
C10A C9A C8A 106(2) . . ?
C10A C9A H9A1 110.5 . . ?
C8A C9A H9A1 110.5 . . ?
C10A C9A H9A2 110.5 . . ?
C8A C9A H9A2 110.5 . . ?
H9A1 C9A H9A2 108.7 . . ?
C9A C10A C11A 111(3) . . ?
C9A C10A H10C 109.5 . . ?
C11A C10A H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C11A C10A H10D 109.5 . . ?
H10C C10A H10D 108.0 . . ?
N2A C11A C10A 106(2) . . ?
N2A C11A H11C 110.5 . . ?
C10A C11A H11C 110.5 . . ?
N2A C11A H11D 110.5 . . ?
C10A C11A H11D 110.5 . . ?
H11C C11A H11D 108.6 . . ?
O1A C12A C13A 109.8(17) . . ?
O1A C12A H12C 109.7 . . ?
C13A C12A H12C 109.7 . . ?
O1A C12A H12D 109.7 . . ?
C13A C12A H12D 109.7 . . ?
H12C C12A H12D 108.2 . . ?
C14A C13A N3A 112.4(18) . . ?
C14A C13A C12A 118(2) . . ?
N3A C13A C12A 105(2) . . ?
C14A C13A H13A 106.9 . . ?
N3A C13A H13A 106.9 . . ?
C12A C13A H13A 106.9 . . ?
C13A C14A C17A 111(2) . . ?
C13A C14A C15A 110(2) . . ?
C17A C14A C15A 106(2) . . ?
C13A C14A C16A 112(3) . . ?
C17A C14A C16A 111(2) . . ?
C15A C14A C16A 106(2) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O2A C18A N3A 122(3) . . ?
O2A C18A C19A 119(2) . . ?
N3A C18A C19A 119(2) . . ?
N4A C19A C18A 111(2) . . ?
N4A C19A C20A 116(2) . . ?
C18A C19A C20A 114(2) . . ?
N4A C19A H19A 104.5 . . ?
C18A C19A H19A 104.5 . . ?
C20A C19A H19A 104.5 . . ?
C21A C20A C22A 114(3) . . ?
C21A C20A C19A 111(2) . . ?
C22A C20A C19A 107(2) . . ?
C21A C20A C23A 111(3) . . ?
C22A C20A C23A 107(2) . . ?
C19A C20A C23A 107(2) . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
O3A C24A N4A 128(3) . . ?
O3A C24A O4A 120(3) . . ?
N4A C24A O4A 112(3) . . ?
C27A C25A O4A 104(2) . . ?
C27A C25A C26A 112(3) . . ?
O4A C25A C26A 108(2) . . ?
C27A C25A C28A 112(3) . . ?
O4A C25A C28A 109(3) . . ?
C26A C25A C28A 111(2) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C81 C82 C83 42(7) . . . . ?
C81 C82 C83 Pd1 -41(7) . . . . ?
N2 P1 O1 C12 50.9(17) . . . . ?
N1 P1 O1 C12 -46.9(16) . . . . ?
Pd1 P1 O1 C12 175.7(13) . . . . ?
N2 P1 N1 C1 -175.4(19) . . . . ?
O1 P1 N1 C1 -64.2(19) . . . . ?
Pd1 P1 N1 C1 58(2) . . . . ?
N2 P1 N1 C7 16.8(17) . . . . ?
O1 P1 N1 C7 128.1(15) . . . . ?
Pd1 P1 N1 C7 -110.1(14) . . . . ?
O1 P1 N2 C8 -101.7(18) . . . . ?
N1 P1 N2 C8 5.4(19) . . . . ?
Pd1 P1 N2 C8 141.5(16) . . . . ?
O1 P1 N2 C11 98(2) . . . . ?
N1 P1 N2 C11 -155(2) . . . . ?
Pd1 P1 N2 C11 -19(2) . . . . ?
C7 N1 C1 C6 2(3) . . . . ?
P1 N1 C1 C6 -165.0(19) . . . . ?
C7 N1 C1 C2 -173(2) . . . . ?
P1 N1 C1 C2 21(3) . . . . ?
C6 C1 C2 C3 2(4) . . . . ?
N1 C1 C2 C3 177(2) . . . . ?
C1 C2 C3 C4 -5(4) . . . . ?
C2 C3 C4 C5 6(4) . . . . ?
C3 C4 C5 C6 -5(4) . . . . ?
C4 C5 C6 C1 2(4) . . . . ?
C2 C1 C6 C5 0(4) . . . . ?
N1 C1 C6 C5 -175(2) . . . . ?
C1 N1 C7 C8 160(2) . . . . ?
P1 N1 C7 C8 -32(2) . . . . ?
C11 N2 C8 C7 137(2) . . . . ?
P1 N2 C8 C7 -26(3) . . . . ?
C11 N2 C8 C9 17(3) . . . . ?
P1 N2 C8 C9 -145.6(18) . . . . ?
N1 C7 C8 N2 34(3) . . . . ?
N1 C7 C8 C9 148(2) . . . . ?
N2 C8 C9 C10 -32(3) . . . . ?
C7 C8 C9 C10 -149(2) . . . . ?
C8 C9 C10 C11 38(3) . . . . ?
C8 N2 C11 C10 6(3) . . . . ?
P1 N2 C11 C10 166(2) . . . . ?
C9 C10 C11 N2 -26(3) . . . . ?
P1 O1 C12 C13 -169.0(12) . . . . ?
C18 N3 C13 C14 113(2) . . . . ?
C18 N3 C13 C12 -124(2) . . . . ?
O1 C12 C13 N3 72.2(18) . . . . ?
O1 C12 C13 C14 -162.6(16) . . . . ?
N3 C13 C14 C15 -59(3) . . . . ?
C12 C13 C14 C15 -179.0(19) . . . . ?
N3 C13 C14 C16 59(3) . . . . ?
C12 C13 C14 C16 -61(3) . . . . ?
N3 C13 C14 C17 179(2) . . . . ?
C12 C13 C14 C17 59(2) . . . . ?
C13 N3 C18 O2 -3(4) . . . . ?
C13 N3 C18 C19 174(2) . . . . ?
C24 N4 C19 C18 -127(2) . . . . ?
C24 N4 C19 C20 99(3) . . . . ?
O2 C18 C19 N4 148(2) . . . . ?
N3 C18 C19 N4 -29(3) . . . . ?
O2 C18 C19 C20 -79(3) . . . . ?
N3 C18 C19 C20 104(2) . . . . ?
N4 C19 C20 C23 81(3) . . . . ?
C18 C19 C20 C23 -54(3) . . . . ?
N4 C19 C20 C21 -40(3) . . . . ?
C18 C19 C20 C21 -174.2(19) . . . . ?
N4 C19 C20 C22 -161(2) . . . . ?
C18 C19 C20 C22 65(3) . . . . ?
C25 O4 C24 O3 -15(4) . . . . ?
C25 O4 C24 N4 170(2) . . . . ?
C19 N4 C24 O3 7(4) . . . . ?
C19 N4 C24 O4 -178.6(18) . . . . ?
C24 O4 C25 C26 60(3) . . . . ?
C24 O4 C25 C27 -176(2) . . . . ?
C24 O4 C25 C28 -59(3) . . . . ?
N2A P1A O1A C12A 44.3(19) . . . . ?
N1A P1A O1A C12A -55.9(18) . . . . ?
Pd1 P1A O1A C12A 170.8(15) . . . . ?
O1A P1A N1A C1A -56(2) . . . . ?
N2A P1A N1A C1A -167.2(19) . . . . ?
Pd1 P1A N1A C1A 65(2) . . . . ?
O1A P1A N1A C7A 122.7(16) . . . . ?
N2A P1A N1A C7A 11.1(17) . . . . ?
Pd1 P1A N1A C7A -116.2(14) . . . . ?
O1A P1A N2A C11A 110(2) . . . . ?
N1A P1A N2A C11A -142(2) . . . . ?
Pd1 P1A N2A C11A -9(2) . . . . ?
O1A P1A N2A C8A -102.8(17) . . . . ?
N1A P1A N2A C8A 5.0(18) . . . . ?
Pd1 P1A N2A C8A 137.9(14) . . . . ?
C7A N1A C1A C6A -175(2) . . . . ?
P1A N1A C1A C6A 3(3) . . . . ?
C7A N1A C1A C2A 9(3) . . . . ?
P1A N1A C1A C2A -172.7(18) . . . . ?
N1A C1A C2A C3A 177(2) . . . . ?
C6A C1A C2A C3A 1(4) . . . . ?
C1A C2A C3A C4A 1(4) . . . . ?
C2A C3A C4A C5A -1(5) . . . . ?
C3A C4A C5A C6A -1(5) . . . . ?
N1A C1A C6A C5A -179(2) . . . . ?
C2A C1A C6A C5A -3(4) . . . . ?
C4A C5A C6A C1A 3(5) . . . . ?
C1A N1A C7A C8A 154(2) . . . . ?
P1A N1A C7A C8A -24(2) . . . . ?
N1A C7A C8A N2A 25(3) . . . . ?
N1A C7A C8A C9A 139(2) . . . . ?
C11A N2A C8A C7A 134(2) . . . . ?
P1A N2A C8A C7A -18(2) . . . . ?
C11A N2A C8A C9A 11(2) . . . . ?
P1A N2A C8A C9A -141.2(17) . . . . ?
C7A C8A C9A C10A -116(2) . . . . ?
N2A C8A C9A C10A -2(3) . . . . ?
C8A C9A C10A C11A -8(3) . . . . ?
C8A N2A C11A C10A -16(3) . . . . ?
P1A N2A C11A C10A 132(2) . . . . ?
C9A C10A C11A N2A 15(3) . . . . ?
P1A O1A C12A C13A -159.3(16) . . . . ?
C18A N3A C13A C14A 123(3) . . . . ?
C18A N3A C13A C12A -107(2) . . . . ?
O1A C12A C13A C14A -164(2) . . . . ?
O1A C12A C13A N3A 69(2) . . . . ?
N3A C13A C14A C17A -55(3) . . . . ?
C12A C13A C14A C17A -178(2) . . . . ?
N3A C13A C14A C15A -172(2) . . . . ?
C12A C13A C14A C15A 65(3) . . . . ?
N3A C13A C14A C16A 70(3) . . . . ?
C12A C13A C14A C16A -53(3) . . . . ?
C13A N3A C18A O2A -12(4) . . . . ?
C13A N3A C18A C19A 176(2) . . . . ?
C24A N4A C19A C18A -127(3) . . . . ?
C24A N4A C19A C20A 100(3) . . . . ?
O2A C18A C19A N4A 149(2) . . . . ?
N3A C18A C19A N4A -39(3) . . . . ?
O2A C18A C19A C20A -77(3) . . . . ?
N3A C18A C19A C20A 96(3) . . . . ?
N4A C19A C20A C21A 175(3) . . . . ?
C18A C19A C20A C21A 43(3) . . . . ?
N4A C19A C20A C22A -60(3) . . . . ?
C18A C19A C20A C22A 168(2) . . . . ?
N4A C19A C20A C23A 54(3) . . . . ?
C18A C19A C20A C23A -78(3) . . . . ?
C19A N4A C24A O3A 11(4) . . . . ?
C19A N4A C24A O4A -170.5(19) . . . . ?
C25A O4A C24A O3A -11(4) . . . . ?
C25A O4A C24A N4A 170(2) . . . . ?
C24A O4A C25A C27A -168(3) . . . . ?
C24A O4A C25A C26A 73(3) . . . . ?
C24A O4A C25A C28A -48(3) . . . . ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_GAVR39
_database_code_depnum_ccdc_archive 'CCDC 1908963'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2020-04-01 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         'C14 H26 N2 O4'
_chemical_formula_sum            'C14 H26 N2 O4'
_chemical_formula_weight         286.37

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.4766(3)
_cell_length_b                   11.7814(4)
_cell_length_c                   16.6402(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1661.79(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2064
_cell_measurement_theta_min      9
_cell_measurement_theta_max      110

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_T_max  0.579

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            10760
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.599
_diffrn_reflns_theta_max         66.727
_diffrn_reflns_theta_full        66.727
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2902
_reflns_number_gt                1264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.973

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0082(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2902
_refine_ls_number_parameters     195
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_restrained_S_all      0.821
_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
O1 O 0.9486(5) 0.5808(3) 0.3465(2) 0.0654(12) Uani 1 1 d . . . . .
O2 O 1.0699(5) 0.4123(3) 0.3247(2) 0.0721(13) Uani 1 1 d . . . . .
O3 O 0.6711(5) 0.5478(3) 0.2038(3) 0.0860(15) Uani 1 1 d . . . . .
N1 N 0.9962(5) 0.5249(3) 0.2222(2) 0.0525(13) Uani 1 1 d . . . . .
N2 N 0.6911(5) 0.7398(3) 0.1969(3) 0.0556(13) Uani 1 1 d . . . . .
H2 H 0.7593 0.7937 0.1937 0.067 Uiso 1 1 calc R U . A 1
C2 C 0.9282(7) 0.6304(4) 0.1891(3) 0.0503(15) Uani 1 1 d . . . . .
H2A H 0.9774 0.6969 0.2140 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9743(8) 0.6222(4) 0.1012(3) 0.0634(17) Uani 1 1 d . . . . .
H3A H 0.8928 0.6546 0.0673 0.076 Uiso 1 1 calc R U . . .
H3B H 1.0724 0.6622 0.0913 0.076 Uiso 1 1 calc R U . . .
C4 C 0.9932(10) 0.4966(5) 0.0842(4) 0.091(2) Uani 1 1 d . . . . .
H4A H 0.8932 0.4633 0.0684 0.109 Uiso 1 1 calc R U . . .
H4B H 1.0692 0.4843 0.0415 0.109 Uiso 1 1 calc R U . . .
C5 C 1.0490(8) 0.4472(5) 0.1595(3) 0.0660(17) Uani 1 1 d . . . . .
H5A H 1.0043 0.3723 0.1675 0.079 Uiso 1 1 calc R U . . .
H5B H 1.1632 0.4410 0.1595 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0092(7) 0.5003(4) 0.2992(3) 0.0522(15) Uani 1 1 d . . . . .
C7 C 0.9597(8) 0.5752(5) 0.4339(3) 0.0576(16) Uani 1 1 d . . . . .
C8 C 0.7505(7) 0.6342(4) 0.1997(3) 0.0502(14) Uani 1 1 d . . . . .
C9 C 0.8724(13) 0.6797(5) 0.4601(4) 0.116(4) Uani 1 1 d . . . . .
H9A H 0.9312 0.7459 0.4447 0.175 Uiso 1 1 calc R U . . .
H9B H 0.8598 0.6787 0.5174 0.175 Uiso 1 1 calc R U . . .
H9C H 0.7706 0.6814 0.4349 0.175 Uiso 1 1 calc R U . . .
C10 C 0.8792(9) 0.4701(5) 0.4656(4) 0.091(2) Uani 1 1 d . . . . .
H10A H 0.7774 0.4625 0.4409 0.136 Uiso 1 1 calc R U . . .
H10B H 0.8669 0.4762 0.5227 0.136 Uiso 1 1 calc R U . . .
H10C H 0.9422 0.4047 0.4532 0.136 Uiso 1 1 calc R U . . .
C11 C 1.1307(11) 0.5769(9) 0.4594(5) 0.134(3) Uani 1 1 d . . . . .
H11A H 1.1809 0.5077 0.4427 0.201 Uiso 1 1 calc R U . . .
H11B H 1.1369 0.5836 0.5168 0.201 Uiso 1 1 calc R U . . .
H11C H 1.1829 0.6403 0.4349 0.201 Uiso 1 1 calc R U . . .
C13 C 0.5236(9) 0.8990(5) 0.1679(5) 0.098(2) Uani 1 1 d . . . . .
H13A H 0.5836 0.9459 0.2038 0.147 Uiso 1 1 calc R U . B 1
H13B H 0.4169 0.9260 0.1656 0.147 Uiso 1 1 calc R U . B 1
H13C H 0.5695 0.9019 0.1152 0.147 Uiso 1 1 calc R U . B 1
C14 C 0.4228(11) 0.7022(8) 0.1448(7) 0.144(4) Uani 1 1 d . . . . .
H14A H 0.4714 0.6954 0.0929 0.216 Uiso 1 1 calc R U . C 1
H14B H 0.3206 0.7364 0.1392 0.216 Uiso 1 1 calc R U . C 1
H14C H 0.4117 0.6282 0.1684 0.216 Uiso 1 1 calc R U . C 1
C12 C 0.5249(7) 0.7756(4) 0.1985(4) 0.0616(16) Uani 0.821(3) 1 d D . P D 1
C15 C 0.4677(17) 0.7743(9) 0.2845(6) 0.091(4) Uani 0.821(3) 1 d D . P D 1
H15A H 0.4777 0.6974 0.3046 0.109 Uiso 0.821(3) 1 calc R U P D 1
H15B H 0.5383 0.8215 0.3160 0.109 Uiso 0.821(3) 1 calc R U P D 1
O4 O 0.3178(9) 0.8096(5) 0.2988(5) 0.128(3) Uani 0.821(3) 1 d D . P D 1
H4 H 0.3083 0.8760 0.2847 0.191 Uiso 0.8211 1 calc . U P D 1
C121 C 0.5249(7) 0.7756(4) 0.1985(4) 0.0616(16) Uani 0.179(3) 1 d D . P D 2
C151 C 0.507(13) 0.764(4) 0.2888(16) 0.091(4) Uani 0.179(3) 1 d D . P D 2
H15C H 0.4014 0.7374 0.3008 0.109 Uiso 0.179(3) 1 calc R U P D 2
H15D H 0.5811 0.7080 0.3082 0.109 Uiso 0.179(3) 1 calc R U P D 2
O41 O 0.532(4) 0.864(2) 0.329(2) 0.128(3) Uani 0.179(3) 1 d D . P D 2
H41 H 0.5581 0.8505 0.3754 0.191 Uiso 0.1789 1 calc . U P D 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
O1 C6 1.336(6) . ?
O1 C7 1.459(6) . ?
O2 C6 1.233(6) . ?
O3 C8 1.223(6) . ?
N1 C6 1.317(6) . ?
N1 C5 1.459(6) . ?
N1 C2 1.477(6) . ?
N2 C8 1.344(6) . ?
N2 C121 1.471(8) . ?
N2 C12 1.471(8) . ?
N2 H2 0.8600 . ?
C2 C8 1.517(8) . ?
C2 C3 1.517(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.515(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.461(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C9 1.501(9) . ?
C7 C10 1.509(8) . ?
C7 C11 1.511(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C121 1.540(8) . ?
C13 C12 1.540(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C121 1.515(10) . ?
C14 C12 1.515(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C15 1.511(10) . ?
C15 O4 1.358(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O4 H4 0.8200 . ?
C121 C151 1.52(3) . ?
C151 O41 1.37(3) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
O41 H41 0.8200 . ?

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
C6 O1 C7 122.1(4) . . ?
C6 N1 C5 122.1(4) . . ?
C6 N1 C2 125.5(4) . . ?
C5 N1 C2 112.4(4) . . ?
C8 N2 C121 128.7(5) . . ?
C8 N2 C12 128.7(5) . . ?
C8 N2 H2 115.7 . . ?
C12 N2 H2 115.7 . . ?
N1 C2 C8 111.6(4) . . ?
N1 C2 C3 101.9(4) . . ?
C8 C2 C3 111.7(5) . . ?
N1 C2 H2A 110.5 . . ?
C8 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C4 C3 C2 105.6(4) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C3 105.3(5) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
N1 C5 C4 105.3(4) . . ?
N1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
N1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O2 C6 N1 123.7(5) . . ?
O2 C6 O1 123.7(5) . . ?
N1 C6 O1 112.6(5) . . ?
O1 C7 C9 102.8(5) . . ?
O1 C7 C10 110.8(5) . . ?
C9 C7 C10 110.4(6) . . ?
O1 C7 C11 110.0(5) . . ?
C9 C7 C11 112.4(7) . . ?
C10 C7 C11 110.2(6) . . ?
O3 C8 N2 124.5(5) . . ?
O3 C8 C2 121.9(5) . . ?
N2 C8 C2 113.3(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C12 C15 108.8(7) . . ?
N2 C12 C14 111.8(5) . . ?
C15 C12 C14 111.7(8) . . ?
N2 C12 C13 105.7(5) . . ?
C15 C12 C13 108.7(6) . . ?
C14 C12 C13 109.8(6) . . ?
O4 C15 C12 117.6(9) . . ?
O4 C15 H15A 107.9 . . ?
C12 C15 H15A 107.9 . . ?
O4 C15 H15B 107.9 . . ?
C12 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C15 O4 H4 109.5 . . ?
N2 C121 C14 111.8(5) . . ?
N2 C121 C151 95(4) . . ?
C14 C121 C151 119(3) . . ?
N2 C121 C13 105.7(5) . . ?
C14 C121 C13 109.8(6) . . ?
C151 C121 C13 114.2(18) . . ?
O41 C151 C121 113(3) . . ?
O41 C151 H15C 109.0 . . ?
C121 C151 H15C 109.0 . . ?
O41 C151 H15D 109.0 . . ?
C121 C151 H15D 109.0 . . ?
H15C C151 H15D 107.8 . . ?
C151 O41 H41 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C8 -71.7(7) . . . . ?
C5 N1 C2 C8 108.1(6) . . . . ?
C6 N1 C2 C3 169.0(5) . . . . ?
C5 N1 C2 C3 -11.3(6) . . . . ?
N1 C2 C3 C4 25.7(7) . . . . ?
C8 C2 C3 C4 -93.6(6) . . . . ?
C2 C3 C4 C5 -31.8(8) . . . . ?
C6 N1 C5 C4 171.6(6) . . . . ?
C2 N1 C5 C4 -8.1(7) . . . . ?
C3 C4 C5 N1 24.2(7) . . . . ?
C5 N1 C6 O2 2.0(9) . . . . ?
C2 N1 C6 O2 -178.3(5) . . . . ?
C5 N1 C6 O1 -177.7(5) . . . . ?
C2 N1 C6 O1 2.0(8) . . . . ?
C7 O1 C6 O2 4.7(9) . . . . ?
C7 O1 C6 N1 -175.7(5) . . . . ?
C6 O1 C7 C9 -178.3(6) . . . . ?
C6 O1 C7 C10 -60.3(7) . . . . ?
C6 O1 C7 C11 61.9(8) . . . . ?
C121 N2 C8 O3 0.5(9) . . . . ?
C12 N2 C8 O3 0.5(9) . . . . ?
C121 N2 C8 C2 174.8(5) . . . . ?
C12 N2 C8 C2 174.8(5) . . . . ?
N1 C2 C8 O3 -27.3(8) . . . . ?
C3 C2 C8 O3 86.1(7) . . . . ?
N1 C2 C8 N2 158.3(4) . . . . ?
C3 C2 C8 N2 -88.4(6) . . . . ?
C8 N2 C12 C15 80.4(8) . . . . ?
C8 N2 C12 C14 -43.4(9) . . . . ?
C8 N2 C12 C13 -163.0(6) . . . . ?
N2 C12 C15 O4 177.3(8) . . . . ?
C14 C12 C15 O4 -58.7(11) . . . . ?
C13 C12 C15 O4 62.6(11) . . . . ?
C8 N2 C121 C14 -43.4(9) . . . . ?
C8 N2 C121 C151 80(2) . . . . ?
C8 N2 C121 C13 -163.0(6) . . . . ?
N2 C121 C151 O41 94(7) . . . . ?
C14 C121 C151 O41 -147(5) . . . . ?
C13 C121 C151 O41 -15(9) . . . . ?

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
N2 H2 O2 0.86 2.04 2.892(6) 173.7 3_755
C2 H2A O2 0.98 2.65 3.329(6) 126.8 3_755
C10 H10C O2 0.96 2.40 2.927(8) 114.3 .
C11 H11A O2 0.96 2.45 3.009(9) 116.8 .
C14 H14C O3 0.96 2.47 2.950(10) 111.1 .
O4 H4 O3 0.82 2.04 2.808(6) 155.5 3_655

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_gavr32
_database_code_depnum_ccdc_archive 'CCDC 1908962'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU
Russia
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2020-04-01 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         'C28 H47 N4 O4 P'
_chemical_formula_sum            'C28 H47 N4 O4 P'
_chemical_formula_weight         534.66

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.6047(3)
_cell_length_b                   17.8713(4)
_cell_length_c                   29.6253(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6144.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    4879
_cell_measurement_theta_min      4
_cell_measurement_theta_max      60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.770

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      280
_diffrn_measurement_method       'rotation method'

_diffrn_reflns_number            108123
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.876
_diffrn_reflns_theta_max         74.045
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             12078
_reflns_number_gt                9605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.941

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3432 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12078
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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 0.58236(6) 0.81103(4) 0.89418(2) 0.04891(16) Uani 1 1 d . . . . .
O1 O 0.52623(19) 0.73106(10) 0.88107(6) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.23330(18) 0.75663(10) 0.78426(6) 0.0570(5) Uani 1 1 d . . . . .
O4 O 0.28222(18) 0.68651(10) 0.72435(6) 0.0562(4) Uani 1 1 d . . . . .
N1 N 0.5313(2) 0.82583(14) 0.94776(7) 0.0536(5) Uani 1 1 d . . . . .
N2 N 0.7129(2) 0.79237(14) 0.91430(9) 0.0629(6) Uani 1 1 d . . . . .
N30 N 0.3794(2) 0.62336(13) 0.86033(8) 0.0580(6) Uani 1 1 d . . . . .
H30 H 0.3873 0.6601 0.8418 0.070 Uiso 1 1 calc R U . . .
N40 N 0.2201(2) 0.63350(12) 0.78827(7) 0.0502(5) Uani 1 1 d . . . . .
H40 H 0.2236 0.5902 0.7756 0.060 Uiso 1 1 calc R U . . .
C1 C 0.2758(3) 0.59437(18) 0.86356(10) 0.0613(7) Uani 1 1 d . . . . .
C2 C 0.4820(2) 0.60022(15) 0.88462(9) 0.0494(6) Uani 1 1 d . . . . .
H2 H 0.4585(8) 0.5649(12) 0.9061(7) 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5260(3) 0.66744(15) 0.91040(8) 0.0566(7) Uani 1 1 d . . . . .
H3A H 0.4768 0.6770 0.9362 0.068 Uiso 1 1 calc R U . . .
H3B H 0.6034 0.6579 0.9213 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7231(3) 0.7923(2) 0.96331(11) 0.0713(9) Uani 1 1 d . . . . .
H4 H 0.7184(4) 0.743(2) 0.9743(5) 0.086 Uiso 1 1 calc R U . . .
C5 C 0.6225(3) 0.8376(2) 0.98043(10) 0.0727(9) Uani 1 1 d . . . . .
H5A H 0.5990 0.8206 1.0101 0.087 Uiso 1 1 calc R U . . .
H5B H 0.6426 0.8902 0.9822 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4201(3) 0.85301(15) 0.95556(9) 0.0555(7) Uani 1 1 d . . . . .
C7 C 0.3972(3) 0.89927(18) 0.99186(10) 0.0720(9) Uani 1 1 d . . . . .
H7 H 0.4559 0.9125 1.0117 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2864(5) 0.9259(2) 0.99866(14) 0.0948(13) Uani 1 1 d . . . . .
H8 H 0.2713 0.9574 1.0229 0.114 Uiso 1 1 calc R U . . .
C9 C 0.2004(4) 0.9066(3) 0.97055(18) 0.1027(14) Uani 1 1 d . . . . .
H9 H 0.1263 0.9249 0.9754 0.123 Uiso 1 1 calc R U . . .
C10 C 0.2213(3) 0.8609(3) 0.93525(15) 0.0939(12) Uani 1 1 d . . . . .
H10 H 0.1615 0.8477 0.9159 0.113 Uiso 1 1 calc R U . . .
C11 C 0.3306(3) 0.8335(2) 0.92756(12) 0.0708(8) Uani 1 1 d . . . . .
H11 H 0.3439 0.8016 0.9033 0.085 Uiso 1 1 calc R U . . .
C12 C 0.8172(3) 0.8249(3) 0.89453(16) 0.0955(12) Uani 1 1 d . . . . .
H12A H 0.7982 0.8591 0.8702 0.115 Uiso 1 1 calc R U . . .
H12B H 0.8679 0.7862 0.8830 0.115 Uiso 1 1 calc R U . . .
C13 C 0.8716(4) 0.8653(3) 0.9330(2) 0.134(2) Uani 1 1 d . . . . .
H13A H 0.9547 0.8668 0.9294 0.161 Uiso 1 1 calc R U . . .
H13B H 0.8431 0.9162 0.9347 0.161 Uiso 1 1 calc R U . . .
C14 C 0.8411(4) 0.8244(3) 0.97318(18) 0.1068(15) Uani 1 1 d . . . . .
H14A H 0.8385 0.8574 0.9992 0.128 Uiso 1 1 calc R U . . .
H14B H 0.8963 0.7848 0.9790 0.128 Uiso 1 1 calc R U . . .
C15 C 0.1846(2) 0.63520(17) 0.83522(8) 0.0510(6) Uani 1 1 d . . . . .
H15 H 0.1872(3) 0.6894(18) 0.8448(3) 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2480(2) 0.69230(14) 0.76278(8) 0.0446(5) Uani 1 1 d . . . . .
C17 C 0.2698(3) 0.82780(15) 0.76424(10) 0.0556(6) Uani 1 1 d . . . . .
C18 C 0.5710(3) 0.56133(16) 0.85402(9) 0.0562(7) Uani 1 1 d . . . . .
C19 C 0.0593(2) 0.60920(18) 0.84203(10) 0.0590(7) Uani 1 1 d . . . . .
C20 C 0.6667(3) 0.5289(2) 0.88373(13) 0.0772(9) Uani 1 1 d . . . . .
H20A H 0.7183 0.4998 0.8655 0.116 Uiso 1 1 calc R U . . .
H20B H 0.6334 0.4976 0.9066 0.116 Uiso 1 1 calc R U . . .
H20C H 0.7085 0.5690 0.8978 0.116 Uiso 1 1 calc R U . . .
C21 C 0.5116(3) 0.4971(2) 0.82966(13) 0.0812(10) Uani 1 1 d . . . . .
H21A H 0.4573 0.5168 0.8083 0.122 Uiso 1 1 calc R U . . .
H21B H 0.4720 0.4664 0.8512 0.122 Uiso 1 1 calc R U . . .
H21C H 0.5682 0.4676 0.8141 0.122 Uiso 1 1 calc R U . . .
C22 C 0.6235(3) 0.6140(2) 0.81995(11) 0.0748(9) Uani 1 1 d . . . . .
H22A H 0.6754 0.5868 0.8008 0.112 Uiso 1 1 calc R U . . .
H22B H 0.6649 0.6528 0.8354 0.112 Uiso 1 1 calc R U . . .
H22C H 0.5635 0.6359 0.8020 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3981(3) 0.8273(2) 0.75985(14) 0.0836(10) Uani 1 1 d . . . . .
H23A H 0.4319 0.8128 0.7881 0.125 Uiso 1 1 calc R U . . .
H23B H 0.4244 0.8765 0.7518 0.125 Uiso 1 1 calc R U . . .
H23C H 0.4203 0.7924 0.7368 0.125 Uiso 1 1 calc R U . . .
C24 C 0.2098(3) 0.8419(2) 0.72059(13) 0.0790(9) Uani 1 1 d . . . . .
H24A H 0.2391 0.8083 0.6980 0.119 Uiso 1 1 calc R U . . .
H24B H 0.2233 0.8926 0.7113 0.119 Uiso 1 1 calc R U . . .
H24C H 0.1286 0.8339 0.7243 0.119 Uiso 1 1 calc R U . . .
C25 C 0.2295(5) 0.88278(19) 0.79942(15) 0.1003(14) Uani 1 1 d . . . . .
H25A H 0.1482 0.8767 0.8042 0.150 Uiso 1 1 calc R U . . .
H25B H 0.2448 0.9328 0.7893 0.150 Uiso 1 1 calc R U . . .
H25C H 0.2697 0.8738 0.8272 0.150 Uiso 1 1 calc R U . . .
C26 C 0.0411(3) 0.5296(2) 0.82547(14) 0.0908(12) Uani 1 1 d . . . . .
H26A H -0.0382 0.5158 0.8295 0.136 Uiso 1 1 calc R U . . .
H26B H 0.0893 0.4962 0.8424 0.136 Uiso 1 1 calc R U . . .
H26C H 0.0608 0.5266 0.7941 0.136 Uiso 1 1 calc R U . . .
C27 C -0.0169(3) 0.6616(3) 0.81505(12) 0.0845(11) Uani 1 1 d . . . . .
H27A H 0.0054 0.6601 0.7839 0.127 Uiso 1 1 calc R U . . .
H27B H -0.0085 0.7116 0.8263 0.127 Uiso 1 1 calc R U . . .
H27C H -0.0958 0.6462 0.8179 0.127 Uiso 1 1 calc R U . . .
C28 C 0.0273(3) 0.6165(2) 0.89156(11) 0.0857(11) Uani 1 1 d . . . . .
H28A H 0.0365 0.6675 0.9009 0.129 Uiso 1 1 calc R U . . .
H28B H 0.0767 0.5849 0.9093 0.129 Uiso 1 1 calc R U . . .
H28C H -0.0514 0.6015 0.8957 0.129 Uiso 1 1 calc R U . . .
P1A P 0.10600(7) 0.82811(4) 0.59459(2) 0.05560(18) Uani 1 1 d . . . . .
O1A O 0.12733(18) 0.74393(11) 0.61309(6) 0.0579(5) Uani 1 1 d . . . . .
O2A O 0.28998(18) 0.50535(12) 0.60242(7) 0.0713(6) Uani 1 1 d . . . . .
O3A O 0.31772(16) 0.37254(9) 0.72630(6) 0.0511(4) Uani 1 1 d . . . . .
O4A O 0.26810(18) 0.48944(10) 0.74667(6) 0.0600(5) Uani 1 1 d . . . . .
N1A N 0.1871(2) 0.83023(14) 0.54587(7) 0.0562(6) Uani 1 1 d . . . . .
N2A N -0.0144(2) 0.82400(15) 0.56430(8) 0.0602(6) Uani 1 1 d . . . . .
N30A N 0.21475(18) 0.60201(12) 0.64051(7) 0.0465(5) Uani 1 1 d . . . . .
H30A H 0.2260 0.6335 0.6620 0.056 Uiso 1 1 calc R U . . .
N40A N 0.38451(19) 0.46688(11) 0.68706(7) 0.0459(5) Uani 1 1 d . . . . .
H40A H 0.4273 0.4338 0.6743 0.055 Uiso 1 1 calc R U . . .
C1A C 0.2925(2) 0.54851(14) 0.63386(8) 0.0462(5) Uani 1 1 d . . . . .
C2A C 0.1120(2) 0.60952(15) 0.61315(9) 0.0484(6) Uani 1 1 d . . . . .
H2A H 0.1142(2) 0.5696(13) 0.5925(7) 0.058 Uiso 1 1 calc R U . . .
C3A C 0.1178(3) 0.67956(16) 0.58514(8) 0.0542(6) Uani 1 1 d . . . . .
H3A1 H 0.1837 0.6770 0.5651 0.065 Uiso 1 1 calc R U . . .
H3A2 H 0.0489 0.6835 0.5667 0.065 Uiso 1 1 calc R U . . .
C4A C 0.0001(3) 0.82028(19) 0.51512(9) 0.0633(7) Uani 1 1 d . . . . .
H4A H -0.0099(4) 0.7676(18) 0.5042(4) 0.076 Uiso 1 1 calc R U . . .
C5A C 0.1213(3) 0.8472(2) 0.50603(10) 0.0659(8) Uani 1 1 d . . . . .
H5A1 H 0.1534 0.8217 0.4800 0.079 Uiso 1 1 calc R U . . .
H5A2 H 0.1218 0.9006 0.5002 0.079 Uiso 1 1 calc R U . . .
C6A C 0.3056(3) 0.84540(16) 0.54758(10) 0.0574(7) Uani 1 1 d . . . . .
C7A C 0.3599(3) 0.88621(19) 0.51434(12) 0.0687(8) Uani 1 1 d . . . . .
H7A H 0.3181 0.9032 0.4896 0.082 Uiso 1 1 calc R U . . .
C8A C 0.4746(3) 0.9019(2) 0.51755(16) 0.0879(11) Uani 1 1 d . . . . .
H8A H 0.5100 0.9297 0.4949 0.105 Uiso 1 1 calc R U . . .
C9A C 0.5385(3) 0.8776(3) 0.55329(18) 0.0966(13) Uani 1 1 d . . . . .
H9A H 0.6162 0.8896 0.5556 0.116 Uiso 1 1 calc R U . . .
C10A C 0.4860(3) 0.8355(2) 0.58549(17) 0.0915(12) Uani 1 1 d . . . . .
H10A H 0.5294 0.8173 0.6095 0.110 Uiso 1 1 calc R U . . .
C11A C 0.3708(3) 0.81917(18) 0.58335(13) 0.0720(9) Uani 1 1 d . . . . .
H11A H 0.3364 0.7906 0.6059 0.086 Uiso 1 1 calc R U . . .
C12A C -0.1136(3) 0.8717(2) 0.57528(13) 0.0809(10) Uani 1 1 d . . . . .
H12C H -0.0990 0.9010 0.6022 0.097 Uiso 1 1 calc R U . . .
H12D H -0.1825 0.8419 0.5799 0.097 Uiso 1 1 calc R U . . .
C13A C -0.1261(4) 0.9213(3) 0.53462(14) 0.0942(12) Uani 1 1 d . . . . .
H13C H -0.2044 0.9398 0.5317 0.113 Uiso 1 1 calc R U . . .
H13D H -0.0736 0.9635 0.5360 0.113 Uiso 1 1 calc R U . . .
C14A C -0.0959(4) 0.8699(3) 0.49697(13) 0.0902(11) Uani 1 1 d . . . . .
H14C H -0.0696 0.8980 0.4709 0.108 Uiso 1 1 calc R U . . .
H14D H -0.1620 0.8400 0.4883 0.108 Uiso 1 1 calc R U . . .
C15A C 0.3854(2) 0.54295(13) 0.67026(8) 0.0428(5) Uani 1 1 d . . . . .
H15A H 0.3635(7) 0.5742(10) 0.6940(7) 0.051 Uiso 1 1 calc R U . . .
C16A C 0.3181(2) 0.44678(13) 0.72228(8) 0.0439(5) Uani 1 1 d . . . . .
C17A C 0.2483(2) 0.33481(15) 0.76061(9) 0.0512(6) Uani 1 1 d . . . . .
C18A C 0.0019(3) 0.5975(2) 0.64156(10) 0.0654(8) Uani 1 1 d . . . . .
C19A C 0.5055(2) 0.56765(15) 0.65467(9) 0.0482(6) Uani 1 1 d . . . . .
C20A C -0.1024(3) 0.6039(4) 0.61115(15) 0.142(2) Uani 1 1 d . . . . .
H20D H -0.0946 0.5698 0.5863 0.213 Uiso 1 1 calc R U . . .
H20E H -0.1081 0.6541 0.5999 0.213 Uiso 1 1 calc R U . . .
H20F H -0.1706 0.5918 0.6280 0.213 Uiso 1 1 calc R U . . .
C21A C -0.0102(3) 0.6533(3) 0.67937(13) 0.0943(13) Uani 1 1 d . . . . .
H21D H -0.0772 0.6414 0.6970 0.142 Uiso 1 1 calc R U . . .
H21E H -0.0180 0.7026 0.6670 0.142 Uiso 1 1 calc R U . . .
H21F H 0.0570 0.6513 0.6983 0.142 Uiso 1 1 calc R U . . .
C22A C 0.0079(5) 0.5202(3) 0.66211(18) 0.1234(18) Uani 1 1 d . . . . .
H22D H 0.0728 0.5174 0.6821 0.185 Uiso 1 1 calc R U . . .
H22E H 0.0163 0.4837 0.6386 0.185 Uiso 1 1 calc R U . . .
H22F H -0.0616 0.5105 0.6787 0.185 Uiso 1 1 calc R U . . .
C23A C 0.2744(3) 0.25435(16) 0.75145(13) 0.0745(9) Uani 1 1 d . . . . .
H23D H 0.2493 0.2417 0.7215 0.112 Uiso 1 1 calc R U . . .
H23E H 0.2347 0.2236 0.7730 0.112 Uiso 1 1 calc R U . . .
H23F H 0.3559 0.2461 0.7539 0.112 Uiso 1 1 calc R U . . .
C24A C 0.2879(4) 0.3563(2) 0.80671(10) 0.0758(9) Uani 1 1 d . . . . .
H24D H 0.3694 0.3479 0.8092 0.114 Uiso 1 1 calc R U . . .
H24E H 0.2483 0.3265 0.8288 0.114 Uiso 1 1 calc R U . . .
H24F H 0.2716 0.4083 0.8118 0.114 Uiso 1 1 calc R U . . .
C25A C 0.1223(3) 0.3507(2) 0.75245(14) 0.0788(10) Uani 1 1 d . . . . .
H25D H 0.1071 0.4027 0.7579 0.118 Uiso 1 1 calc R U . . .
H25E H 0.0765 0.3208 0.7725 0.118 Uiso 1 1 calc R U . . .
H25F H 0.1032 0.3387 0.7218 0.118 Uiso 1 1 calc R U . . .
C26A C 0.5556(3) 0.51581(18) 0.61906(10) 0.0630(7) Uani 1 1 d . . . . .
H26D H 0.6309 0.5331 0.6106 0.094 Uiso 1 1 calc R U . . .
H26E H 0.5064 0.5155 0.5930 0.094 Uiso 1 1 calc R U . . .
H26F H 0.5614 0.4661 0.6311 0.094 Uiso 1 1 calc R U . . .
C27A C 0.5833(3) 0.56943(19) 0.69576(10) 0.0662(8) Uani 1 1 d . . . . .
H27D H 0.5841 0.5209 0.7097 0.099 Uiso 1 1 calc R U . . .
H27E H 0.5549 0.6058 0.7169 0.099 Uiso 1 1 calc R U . . .
H27F H 0.6600 0.5827 0.6867 0.099 Uiso 1 1 calc R U . . .
C28A C 0.4960(3) 0.64690(17) 0.63575(11) 0.0657(8) Uani 1 1 d . . . . .
H28D H 0.5710 0.6642 0.6269 0.099 Uiso 1 1 calc R U . . .
H28E H 0.4651 0.6795 0.6585 0.099 Uiso 1 1 calc R U . . .
H28F H 0.4459 0.6468 0.6100 0.099 Uiso 1 1 calc R U . . .
O2 O 0.2582(2) 0.53655(18) 0.88420(12) 0.1132(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.618(2) . ?
P1 N2 1.662(3) . ?
P1 N1 1.715(2) . ?
O1 C3 1.431(3) . ?
O3 C16 1.325(3) . ?
O3 C17 1.466(3) . ?
O4 C16 1.210(3) . ?
N1 C6 1.398(4) . ?
N1 C5 1.450(4) . ?
N2 C4 1.457(4) . ?
N2 C12 1.465(5) . ?
N30 C1 1.313(4) . ?
N30 C2 1.452(3) . ?
N30 H30 0.8600 . ?
N40 C16 1.334(3) . ?
N40 C15 1.451(3) . ?
N40 H40 0.8600 . ?
C1 O2 1.218(4) . ?
C1 C15 1.536(4) . ?
C2 C3 1.512(4) . ?
C2 C18 1.540(4) . ?
C2 H2 0.94(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.509(5) . ?
C4 C14 1.513(5) . ?
C4 H4 0.94(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.374(5) . ?
C6 C7 1.383(4) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.345(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.350(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.491(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.440(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.540(4) . ?
C15 H15 1.01(3) . ?
C17 C24 1.490(4) . ?
C17 C23 1.495(5) . ?
C17 C25 1.507(5) . ?
C18 C22 1.508(4) . ?
C18 C21 1.521(4) . ?
C18 C20 1.531(4) . ?
C19 C27 1.515(5) . ?
C19 C26 1.519(5) . ?
C19 C28 1.519(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1A O1A 1.620(2) . ?
P1A N2A 1.662(3) . ?
P1A N1A 1.724(2) . ?
O1A C3A 1.422(3) . ?
O2A C1A 1.210(3) . ?
O3A C16A 1.332(3) . ?
O3A C17A 1.462(3) . ?
O4A C16A 1.200(3) . ?
N1A C6A 1.403(4) . ?
N1A C5A 1.438(4) . ?
N2A C4A 1.468(4) . ?
N2A C12A 1.469(4) . ?
N30A C1A 1.330(3) . ?
N30A C2A 1.448(3) . ?
N30A H30A 0.8600 . ?
N40A C16A 1.346(3) . ?
N40A C15A 1.448(3) . ?
N40A H40A 0.8600 . ?
C1A C15A 1.527(3) . ?
C2A C3A 1.503(4) . ?
C2A C18A 1.545(4) . ?
C2A H2A 0.94(3) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.511(5) . ?
C4A C14A 1.522(5) . ?
C4A H4A 1.00(3) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C7A 1.378(4) . ?
C6A C11A 1.384(4) . ?
C7A C8A 1.364(5) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.363(6) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.359(6) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.371(5) . ?
C10A H10A 0.9300 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.503(5) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13A C14A 1.487(6) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C19A 1.534(4) . ?
C15A H15A 0.93(3) . ?
C17A C24A 1.491(4) . ?
C17A C23A 1.494(4) . ?
C17A C25A 1.509(4) . ?
C18A C21A 1.506(5) . ?
C18A C22A 1.510(6) . ?
C18A C20A 1.513(5) . ?
C19A C27A 1.516(4) . ?
C19A C26A 1.520(4) . ?
C19A C28A 1.527(4) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N2 106.02(12) . . ?
O1 P1 N1 102.67(11) . . ?
N2 P1 N1 90.81(12) . . ?
C3 O1 P1 123.85(16) . . ?
C16 O3 C17 121.42(19) . . ?
C6 N1 C5 120.9(2) . . ?
C6 N1 P1 121.71(18) . . ?
C5 N1 P1 112.8(2) . . ?
C4 N2 C12 109.4(3) . . ?
C4 N2 P1 115.6(2) . . ?
C12 N2 P1 122.0(2) . . ?
C1 N30 C2 127.1(2) . . ?
C1 N30 H30 116.5 . . ?
C2 N30 H30 116.5 . . ?
C16 N40 C15 126.5(2) . . ?
C16 N40 H40 116.7 . . ?
C15 N40 H40 116.7 . . ?
O2 C1 N30 121.6(3) . . ?
O2 C1 C15 124.2(3) . . ?
N30 C1 C15 113.8(2) . . ?
N30 C2 C3 107.5(2) . . ?
N30 C2 C18 112.8(2) . . ?
C3 C2 C18 115.4(2) . . ?
N30 C2 H2 106.9 . . ?
C3 C2 H2 106.9 . . ?
C18 C2 H2 106.9 . . ?
O1 C3 C2 108.98(19) . . ?
O1 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C5 105.7(3) . . ?
N2 C4 C14 105.4(3) . . ?
C5 C4 C14 115.5(3) . . ?
N2 C4 H4 110.0 . . ?
C5 C4 H4 110.0 . . ?
C14 C4 H4 110.0 . . ?
N1 C5 C4 105.2(2) . . ?
N1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
N1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 N1 120.6(3) . . ?
C7 C6 N1 120.9(3) . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.4(4) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N2 C12 C13 103.6(4) . . ?
N2 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
N2 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C12 106.4(4) . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 C4 104.8(3) . . ?
C13 C14 H14A 110.8 . . ?
C4 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C4 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N40 C15 C1 108.5(2) . . ?
N40 C15 C19 112.8(2) . . ?
C1 C15 C19 115.8(2) . . ?
N40 C15 H15 106.3 . . ?
C1 C15 H15 106.3 . . ?
C19 C15 H15 106.3 . . ?
O4 C16 O3 124.6(2) . . ?
O4 C16 N40 123.0(2) . . ?
O3 C16 N40 112.3(2) . . ?
O3 C17 C24 111.3(2) . . ?
O3 C17 C23 108.5(3) . . ?
C24 C17 C23 113.0(3) . . ?
O3 C17 C25 101.3(2) . . ?
C24 C17 C25 110.2(3) . . ?
C23 C17 C25 111.9(3) . . ?
C22 C18 C21 109.7(3) . . ?
C22 C18 C20 109.1(3) . . ?
C21 C18 C20 108.4(3) . . ?
C22 C18 C2 112.5(3) . . ?
C21 C18 C2 108.4(3) . . ?
C20 C18 C2 108.6(2) . . ?
C27 C19 C26 109.1(3) . . ?
C27 C19 C28 108.3(3) . . ?
C26 C19 C28 111.0(3) . . ?
C27 C19 C15 107.2(3) . . ?
C26 C19 C15 111.8(3) . . ?
C28 C19 C15 109.4(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1A P1A N2A 105.67(12) . . ?
O1A P1A N1A 102.73(12) . . ?
N2A P1A N1A 90.47(12) . . ?
C3A O1A P1A 122.84(16) . . ?
C16A O3A C17A 121.57(19) . . ?
C6A N1A C5A 120.6(2) . . ?
C6A N1A P1A 120.6(2) . . ?
C5A N1A P1A 113.71(19) . . ?
C4A N2A C12A 109.6(3) . . ?
C4A N2A P1A 116.2(2) . . ?
C12A N2A P1A 120.9(2) . . ?
C1A N30A C2A 122.9(2) . . ?
C1A N30A H30A 118.6 . . ?
C2A N30A H30A 118.6 . . ?
C16A N40A C15A 121.4(2) . . ?
C16A N40A H40A 119.3 . . ?
C15A N40A H40A 119.3 . . ?
O2A C1A N30A 123.8(2) . . ?
O2A C1A C15A 121.3(2) . . ?
N30A C1A C15A 114.9(2) . . ?
N30A C2A C3A 110.4(2) . . ?
N30A C2A C18A 111.3(2) . . ?
C3A C2A C18A 117.0(2) . . ?
N30A C2A H2A 105.7 . . ?
C3A C2A H2A 105.7 . . ?
C18A C2A H2A 105.7 . . ?
O1A C3A C2A 110.8(2) . . ?
O1A C3A H3A1 109.5 . . ?
C2A C3A H3A1 109.5 . . ?
O1A C3A H3A2 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
N2A C4A C5A 105.6(2) . . ?
N2A C4A C14A 103.9(3) . . ?
C5A C4A C14A 115.7(3) . . ?
N2A C4A H4A 110.4 . . ?
C5A C4A H4A 110.4 . . ?
C14A C4A H4A 110.4 . . ?
N1A C5A C4A 106.3(2) . . ?
N1A C5A H5A1 110.5 . . ?
C4A C5A H5A1 110.5 . . ?
N1A C5A H5A2 110.5 . . ?
C4A C5A H5A2 110.5 . . ?
H5A1 C5A H5A2 108.7 . . ?
C7A C6A C11A 118.5(3) . . ?
C7A C6A N1A 121.6(3) . . ?
C11A C6A N1A 119.8(3) . . ?
C8A C7A C6A 120.3(4) . . ?
C8A C7A H7A 119.8 . . ?
C6A C7A H7A 119.8 . . ?
C9A C8A C7A 121.3(4) . . ?
C9A C8A H8A 119.4 . . ?
C7A C8A H8A 119.4 . . ?
C10A C9A C8A 118.6(4) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 121.5(4) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A C6A 119.8(4) . . ?
C10A C11A H11A 120.1 . . ?
C6A C11A H11A 120.1 . . ?
N2A C12A C13A 103.9(3) . . ?
N2A C12A H12C 111.0 . . ?
C13A C12A H12C 111.0 . . ?
N2A C12A H12D 111.0 . . ?
C13A C12A H12D 111.0 . . ?
H12C C12A H12D 109.0 . . ?
C14A C13A C12A 102.4(3) . . ?
C14A C13A H13C 111.3 . . ?
C12A C13A H13C 111.3 . . ?
C14A C13A H13D 111.3 . . ?
C12A C13A H13D 111.3 . . ?
H13C C13A H13D 109.2 . . ?
C13A C14A C4A 105.5(3) . . ?
C13A C14A H14C 110.6 . . ?
C4A C14A H14C 110.6 . . ?
C13A C14A H14D 110.6 . . ?
C4A C14A H14D 110.6 . . ?
H14C C14A H14D 108.8 . . ?
N40A C15A C1A 107.4(2) . . ?
N40A C15A C19A 112.3(2) . . ?
C1A C15A C19A 114.2(2) . . ?
N40A C15A H15A 107.5 . . ?
C1A C15A H15A 107.5 . . ?
C19A C15A H15A 107.5 . . ?
O4A C16A O3A 125.3(2) . . ?
O4A C16A N40A 125.0(2) . . ?
O3A C16A N40A 109.7(2) . . ?
O3A C17A C24A 110.4(2) . . ?
O3A C17A C23A 101.9(2) . . ?
C24A C17A C23A 110.6(3) . . ?
O3A C17A C25A 109.6(2) . . ?
C24A C17A C25A 113.4(3) . . ?
C23A C17A C25A 110.3(3) . . ?
C21A C18A C22A 108.0(3) . . ?
C21A C18A C20A 108.6(4) . . ?
C22A C18A C20A 110.3(4) . . ?
C21A C18A C2A 112.9(3) . . ?
C22A C18A C2A 108.0(3) . . ?
C20A C18A C2A 109.0(3) . . ?
C27A C19A C26A 110.0(2) . . ?
C27A C19A C28A 108.6(2) . . ?
C26A C19A C28A 109.8(2) . . ?
C27A C19A C15A 107.8(2) . . ?
C26A C19A C15A 112.4(2) . . ?
C28A C19A C15A 108.2(2) . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22D 109.5 . . ?
C18A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C18A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C17A C23A H23D 109.5 . . ?
C17A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C17A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C17A C24A H24D 109.5 . . ?
C17A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C17A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C17A C25A H25D 109.5 . . ?
C17A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C17A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C19A C26A H26D 109.5 . . ?
C19A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C19A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C19A C27A H27D 109.5 . . ?
C19A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C19A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C19A C28A H28D 109.5 . . ?
C19A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C19A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 O1 C3 48.5(2) . . . . ?
N1 P1 O1 C3 -46.0(2) . . . . ?
O1 P1 N1 C6 -80.3(2) . . . . ?
N2 P1 N1 C6 173.1(2) . . . . ?
O1 P1 N1 C5 123.6(2) . . . . ?
N2 P1 N1 C5 17.0(2) . . . . ?
O1 P1 N2 C4 -100.1(2) . . . . ?
N1 P1 N2 C4 3.4(2) . . . . ?
O1 P1 N2 C12 122.7(3) . . . . ?
N1 P1 N2 C12 -133.8(3) . . . . ?
C2 N30 C1 O2 -9.6(6) . . . . ?
C2 N30 C1 C15 176.5(3) . . . . ?
C1 N30 C2 C3 -122.1(3) . . . . ?
C1 N30 C2 C18 109.5(3) . . . . ?
P1 O1 C3 C2 -171.95(19) . . . . ?
N30 C2 C3 O1 -46.3(3) . . . . ?
C18 C2 C3 O1 80.6(3) . . . . ?
C12 N2 C4 C5 121.2(3) . . . . ?
P1 N2 C4 C5 -21.2(3) . . . . ?
C12 N2 C4 C14 -1.6(4) . . . . ?
P1 N2 C4 C14 -144.0(3) . . . . ?
C6 N1 C5 C4 172.7(3) . . . . ?
P1 N1 C5 C4 -30.9(3) . . . . ?
N2 C4 C5 N1 31.1(4) . . . . ?
C14 C4 C5 N1 147.2(3) . . . . ?
C5 N1 C6 C11 -171.4(3) . . . . ?
P1 N1 C6 C11 34.3(4) . . . . ?
C5 N1 C6 C7 7.7(4) . . . . ?
P1 N1 C6 C7 -146.5(2) . . . . ?
C11 C6 C7 C8 -1.3(5) . . . . ?
N1 C6 C7 C8 179.5(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C7 C6 C11 C10 1.3(5) . . . . ?
N1 C6 C11 C10 -179.6(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C4 N2 C12 C13 -17.3(4) . . . . ?
P1 N2 C12 C13 122.2(3) . . . . ?
N2 C12 C13 C14 30.7(5) . . . . ?
C12 C13 C14 C4 -32.0(6) . . . . ?
N2 C4 C14 C13 20.8(5) . . . . ?
C5 C4 C14 C13 -95.6(5) . . . . ?
C16 N40 C15 C1 -115.4(3) . . . . ?
C16 N40 C15 C19 114.8(3) . . . . ?
O2 C1 C15 N40 -115.0(4) . . . . ?
N30 C1 C15 N40 58.7(4) . . . . ?
O2 C1 C15 C19 13.1(5) . . . . ?
N30 C1 C15 C19 -173.2(3) . . . . ?
C17 O3 C16 O4 -6.7(4) . . . . ?
C17 O3 C16 N40 173.7(2) . . . . ?
C15 N40 C16 O4 176.4(3) . . . . ?
C15 N40 C16 O3 -3.9(4) . . . . ?
C16 O3 C17 C24 59.9(3) . . . . ?
C16 O3 C17 C23 -65.1(3) . . . . ?
C16 O3 C17 C25 177.0(3) . . . . ?
N30 C2 C18 C22 67.4(3) . . . . ?
C3 C2 C18 C22 -56.7(3) . . . . ?
N30 C2 C18 C21 -54.0(3) . . . . ?
C3 C2 C18 C21 -178.1(3) . . . . ?
N30 C2 C18 C20 -171.6(2) . . . . ?
C3 C2 C18 C20 64.3(3) . . . . ?
N40 C15 C19 C27 -59.9(3) . . . . ?
C1 C15 C19 C27 174.1(3) . . . . ?
N40 C15 C19 C26 59.6(3) . . . . ?
C1 C15 C19 C26 -66.4(4) . . . . ?
N40 C15 C19 C28 -177.1(3) . . . . ?
C1 C15 C19 C28 56.9(4) . . . . ?
N2A P1A O1A C3A 46.0(2) . . . . ?
N1A P1A O1A C3A -48.2(2) . . . . ?
O1A P1A N1A C6A -83.5(2) . . . . ?
N2A P1A N1A C6A 170.3(2) . . . . ?
O1A P1A N1A C5A 121.4(2) . . . . ?
N2A P1A N1A C5A 15.2(2) . . . . ?
O1A P1A N2A C4A -100.5(2) . . . . ?
N1A P1A N2A C4A 2.9(2) . . . . ?
O1A P1A N2A C12A 122.6(2) . . . . ?
N1A P1A N2A C12A -134.0(3) . . . . ?
C2A N30A C1A O2A 6.4(4) . . . . ?
C2A N30A C1A C15A -171.5(2) . . . . ?
C1A N30A C2A C3A -112.2(3) . . . . ?
C1A N30A C2A C18A 116.1(3) . . . . ?
P1A O1A C3A C2A -165.48(19) . . . . ?
N30A C2A C3A O1A -59.9(3) . . . . ?
C18A C2A C3A O1A 68.8(3) . . . . ?
C12A N2A C4A C5A 123.0(3) . . . . ?
P1A N2A C4A C5A -18.5(3) . . . . ?
C12A N2A C4A C14A 0.8(4) . . . . ?
P1A N2A C4A C14A -140.7(2) . . . . ?
C6A N1A C5A C4A 177.2(3) . . . . ?
P1A N1A C5A C4A -27.7(3) . . . . ?
N2A C4A C5A N1A 27.5(3) . . . . ?
C14A C4A C5A N1A 141.8(3) . . . . ?
C5A N1A C6A C7A 9.4(4) . . . . ?
P1A N1A C6A C7A -144.0(3) . . . . ?
C5A N1A C6A C11A -170.7(3) . . . . ?
P1A N1A C6A C11A 35.9(4) . . . . ?
C11A C6A C7A C8A -1.8(5) . . . . ?
N1A C6A C7A C8A 178.1(3) . . . . ?
C6A C7A C8A C9A 0.3(6) . . . . ?
C7A C8A C9A C10A 1.6(6) . . . . ?
C8A C9A C10A C11A -2.0(7) . . . . ?
C9A C10A C11A C6A 0.5(6) . . . . ?
C7A C6A C11A C10A 1.4(5) . . . . ?
N1A C6A C11A C10A -178.5(3) . . . . ?
C4A N2A C12A C13A -23.5(4) . . . . ?
P1A N2A C12A C13A 115.9(3) . . . . ?
N2A C12A C13A C14A 36.6(4) . . . . ?
C12A C13A C14A C4A -36.7(4) . . . . ?
N2A C4A C14A C13A 22.6(4) . . . . ?
C5A C4A C14A C13A -92.7(4) . . . . ?
C16A N40A C15A C1A -90.4(3) . . . . ?
C16A N40A C15A C19A 143.3(2) . . . . ?
O2A C1A C15A N40A -53.1(3) . . . . ?
N30A C1A C15A N40A 124.8(2) . . . . ?
O2A C1A C15A C19A 72.2(3) . . . . ?
N30A C1A C15A C19A -110.0(3) . . . . ?
C17A O3A C16A O4A 3.6(4) . . . . ?
C17A O3A C16A N40A -177.2(2) . . . . ?
C15A N40A C16A O4A -11.3(4) . . . . ?
C15A N40A C16A O3A 169.6(2) . . . . ?
C16A O3A C17A C24A -63.4(3) . . . . ?
C16A O3A C17A C23A 179.1(3) . . . . ?
C16A O3A C17A C25A 62.2(3) . . . . ?
N30A C2A C18A C21A 60.7(4) . . . . ?
C3A C2A C18A C21A -67.6(4) . . . . ?
N30A C2A C18A C22A -58.7(4) . . . . ?
C3A C2A C18A C22A 173.1(3) . . . . ?
N30A C2A C18A C20A -178.5(4) . . . . ?
C3A C2A C18A C20A 53.2(4) . . . . ?
N40A C15A C19A C27A -65.3(3) . . . . ?
C1A C15A C19A C27A 172.1(2) . . . . ?
N40A C15A C19A C26A 56.1(3) . . . . ?
C1A C15A C19A C26A -66.5(3) . . . . ?
N40A C15A C19A C28A 177.5(2) . . . . ?
C1A C15A C19A C28A 54.9(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
N40 H40 O4A 0.86 2.06 2.908(3) 168.1 .
C11 H11 O1 0.93 2.55 3.225(4) 129.8 .
C13 H13B O2A 0.97 2.48 3.300(6) 142.5 3_656
C23 H23C O4 0.96 2.51 3.041(4) 115.1 .
C24 H24A O4 0.96 2.37 2.903(4) 114.9 .
N30A H30A O4 0.86 2.18 3.010(3) 163.5 .
C11A H11A O1A 0.93 2.57 3.250(4) 129.9 .
C15A H15A O4 0.93 2.39 3.253(3) 153.2 .
C24A H24F O4A 0.96 2.42 2.980(4) 117.2 .
C25A H25D O4A 0.96 2.45 3.007(4) 116.7 .

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1966050'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT699_4                   
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: It was a powder sample.
;
_vrf_PLAT340_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01619 Ang.
RESPONSE: The crystal structure was refined versus powder data measured on the laboratory diffractometer.
;
# Added during the CSD deposition process: Friday 15 November 2019 02:39 PM
# end Validation Reply Form


_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H34 N3 O3 P S'
_chemical_formula_sum            'C21 H34 N3 O3 P S'
_chemical_formula_weight         439.54
_chemical_absolute_configuration syn


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 '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'
O O 0.0492 0.0322 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   6.2154(9)
_cell_length_b                   9.2338(12)
_cell_length_c                   11.1198(15)
_cell_angle_alpha                79.356(14)
_cell_angle_beta                 86.919(17)
_cell_angle_gamma                70.801(12)
_cell_volume                     592.30(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    514
_cell_measurement_theta_min      4.032
_cell_measurement_theta_max      35.045

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             236
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; 
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     plate
_pd_char_colour                  colorless # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen. 
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.



_pd_prep_cool_rate               ?
_pd_prep_pressure                101
_pd_prep_temperature             298(2)


_exptl_special_details           
; 
 ? 
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;

_diffrn_ambient_temperature      298(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Co

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_measurement_device       'STADI-P (Stoe)'
_diffrn_detector_type            'linear position detector'



_diffrn_reflns_number            ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?


_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;
# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        6310
_pd_meas_2theta_range_min        7.00
_pd_meas_2theta_range_max        70.09
_pd_meas_2theta_range_inc        0.01

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       'Stoe Software (Stoe, 2002)'
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_reduction        'Stoe Software'
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_computing_structure_refinement  MRIA
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'

#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_pref_orient_corr     
; 
March-Dollase texture correction (Dollase, 1986).
Direction of preferred orientation [100],
texture parameter r=0.82(1).
;
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'

_pd_proc_ls_prof_R_factor        0.0315
_pd_proc_ls_prof_wR_factor       0.0415
_pd_proc_ls_prof_wR_expected     0.0275

_refine_special_details          
; ?
;

_refine_ls_R_I_factor            0.0770
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     141
_refine_ls_number_restraints     93
_refine_ls_number_constraints    26

# The following item is the same as CHI, the square root of 'CHI squared = 2.274'
_refine_ls_goodness_of_fit_all   1.352

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        7.00
_pd_proc_2theta_range_max        70.09
_pd_proc_2theta_range_inc        0.01

_pd_proc_wavelength              1.54059

_pd_block_diffractogram_id       Gavr44 # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     ?

#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 0.0000 0.0000 0.061(2) Uiso 1 1 d . . .
S1 S -0.3950(5) -0.0359(5) -0.4719(4) 0.0690(18) Uiso 1 1 d . . .
N3 N 0.1001(11) 0.2842(10) -0.4317(9) 0.0751(15) Uiso 1 1 d . . .
H3 H 0.2204 0.2131 -0.4498 0.090 Uiso 1 1 calc . . .
O1 O -0.0763(10) 0.1058(10) -0.1391(7) 0.0751(15) Uiso 1 1 d . . .
O2 O -0.0819(9) 0.5494(9) -0.4624(7) 0.0751(15) Uiso 1 1 d . . .
O3 O 0.2402(10) 0.4348(10) -0.5697(8) 0.0751(15) Uiso 1 1 d . . .
N2 N 0.2774(12) -0.1239(11) -0.0210(9) 0.0751(15) Uiso 1 1 d . . .
N1 N 0.1096(12) 0.1114(12) 0.0726(9) 0.0751(15) Uiso 1 1 d . . .
C1 C -0.0561(14) 0.2381(13) -0.3460(10) 0.0751(15) Uiso 1 1 d . . .
H1 H -0.1366 0.3293 -0.3088 0.090 Uiso 1 1 calc . . .
C2 C 0.0737(16) 0.1101(15) -0.2413(13) 0.0751(15) Uiso 1 1 d . . .
H2A H 0.1252 0.0100 -0.2678 0.090 Uiso 1 1 calc . . .
H2B H 0.2062 0.1323 -0.2179 0.090 Uiso 1 1 calc . . .
C3 C 0.4578(13) -0.0934(13) 0.0374(11) 0.0751(15) Uiso 1 1 d . . .
H3A H 0.5840 -0.0966 -0.0184 0.090 Uiso 1 1 calc . . .
H3B H 0.5131 -0.1718 0.1097 0.090 Uiso 1 1 calc . . .
C4 C 0.3607(14) 0.0672(14) 0.0725(11) 0.0751(15) Uiso 1 1 d . . .
H4 H 0.4069 0.1426 0.0118 0.090 Uiso 1 1 calc . . .
C5 C 0.4240(14) 0.0794(14) 0.2010(11) 0.0751(15) Uiso 1 1 d . . .
H5A H 0.4764 -0.0228 0.2522 0.090 Uiso 1 1 calc . . .
H5B H 0.5434 0.1264 0.1967 0.090 Uiso 1 1 calc . . .
C6 C 0.2051(14) 0.1823(14) 0.2520(12) 0.0751(15) Uiso 1 1 d . . .
H6A H 0.1994 0.1532 0.3402 0.090 Uiso 1 1 calc . . .
H6B H 0.1942 0.2913 0.2317 0.090 Uiso 1 1 calc . . .
C7 C 0.0157(15) 0.1527(14) 0.1906(11) 0.0751(15) Uiso 1 1 d . . .
H7A H -0.0263 0.0679 0.2398 0.090 Uiso 1 1 calc . . .
H7B H -0.1179 0.2452 0.1782 0.090 Uiso 1 1 calc . . .
C8 C 0.3194(15) -0.2631(13) -0.0649(11) 0.0751(15) Uiso 1 1 d . . .
C9 C 0.1385(16) -0.2982(13) -0.1123(11) 0.0751(15) Uiso 1 1 d . . .
H9 H -0.0091 -0.2288 -0.1130 0.090 Uiso 1 1 calc . . .
C10 C 0.1799(15) -0.4352(14) -0.1577(11) 0.0751(15) Uiso 1 1 d . . .
H10 H 0.0605 -0.4544 -0.1916 0.090 Uiso 1 1 calc . . .
C11 C 0.3990(14) -0.5449(13) -0.1532(11) 0.0751(15) Uiso 1 1 d . . .
H11 H 0.4261 -0.6362 -0.1841 0.090 Uiso 1 1 calc . . .
C12 C 0.5758(16) -0.5145(15) -0.1017(11) 0.0751(15) Uiso 1 1 d . . .
H12 H 0.7214 -0.5871 -0.0971 0.090 Uiso 1 1 calc . . .
C13 C 0.5370(15) -0.3765(13) -0.0568(11) 0.0751(15) Uiso 1 1 d . . .
H13 H 0.6564 -0.3592 -0.0213 0.090 Uiso 1 1 calc . . .
C14 C -0.2421(17) 0.1968(12) -0.4075(12) 0.0751(15) Uiso 1 1 d . . .
H14A H -0.3674 0.2009 -0.3509 0.090 Uiso 1 1 calc . . .
H14B H -0.3003 0.2758 -0.4792 0.090 Uiso 1 1 calc . . .
C15 C -0.1620(13) 0.0372(14) -0.4464(11) 0.0751(15) Uiso 1 1 d . . .
H15A H -0.0606 -0.0372 -0.3837 0.090 Uiso 1 1 calc . . .
H15B H -0.0753 0.0436 -0.5212 0.090 Uiso 1 1 calc . . .
C16 C -0.3980(15) -0.1607(13) -0.3246(11) 0.0751(15) Uiso 1 1 d . . .
H16A H -0.5147 -0.2076 -0.3253 0.113 Uiso 1 1 calc . . .
H16B H -0.4282 -0.0995 -0.2609 0.113 Uiso 1 1 calc . . .
H16C H -0.2526 -0.2409 -0.3101 0.113 Uiso 1 1 calc . . .
C17 C 0.0672(16) 0.4382(16) -0.4872(12) 0.0751(15) Uiso 1 1 d . . .
C18 C 0.2628(15) 0.5819(14) -0.6381(12) 0.0751(15) Uiso 1 1 d . . .
C19 C 0.0584(16) 0.6700(15) -0.7229(14) 0.0751(15) Uiso 1 1 d . . .
H19A H 0.0398 0.6032 -0.7753 0.113 Uiso 1 1 calc . . .
H19B H 0.0834 0.7602 -0.7717 0.113 Uiso 1 1 calc . . .
H19C H -0.0764 0.7019 -0.6749 0.113 Uiso 1 1 calc . . .
C20 C 0.4791(15) 0.5221(14) -0.7138(11) 0.0751(15) Uiso 1 1 d . . .
H20A H 0.6065 0.4669 -0.6596 0.113 Uiso 1 1 calc . . .
H20B H 0.5087 0.6088 -0.7656 0.113 Uiso 1 1 calc . . .
H20C H 0.4568 0.4532 -0.7633 0.113 Uiso 1 1 calc . . .
C21 C 0.3046(14) 0.6807(12) -0.5512(10) 0.0751(15) Uiso 1 1 d . . .
H21A H 0.4345 0.6202 -0.5001 0.113 Uiso 1 1 calc . . .
H21B H 0.1730 0.7128 -0.5010 0.113 Uiso 1 1 calc . . .
H21C H 0.3326 0.7710 -0.5979 0.113 Uiso 1 1 calc . . .

_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 O1 1.670(8) . ?
P1 N1 1.732(12) . ?
P1 N2 1.759(7) . ?
S1 C16 1.824(12) . ?
S1 C15 1.842(13) . ?
N3 C17 1.394(16) . ?
N3 C1 1.433(13) . ?
N3 H3 0.8597 . ?
O1 C2 1.434(15) . ?
O2 C17 1.200(13) . ?
O3 C17 1.372(13) . ?
O3 C18 1.475(15) . ?
N2 C8 1.399(17) . ?
N2 C3 1.453(15) . ?
N1 C7 1.471(15) . ?
N1 C4 1.478(11) . ?
C1 C2 1.540(15) . ?
C1 C14 1.556(17) . ?
C1 H1 0.9792 . ?
C2 H2A 0.9708 . ?
C2 H2B 0.9692 . ?
C3 C4 1.521(17) . ?
C3 H3A 0.9694 . ?
C3 H3B 0.9711 . ?
C4 C5 1.536(18) . ?
C4 H4 0.9798 . ?
C5 C6 1.530(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9705 . ?
C6 C7 1.515(17) . ?
C6 H6A 0.9686 . ?
C6 H6B 0.9710 . ?
C7 H7A 0.9695 . ?
C7 H7B 0.9699 . ?
C8 C13 1.407(12) . ?
C8 C9 1.419(17) . ?
C9 C10 1.389(19) . ?
C9 H9 0.9301 . ?
C10 C11 1.402(12) . ?
C10 H10 0.9301 . ?
C11 C12 1.394(17) . ?
C11 H11 0.9307 . ?
C12 C13 1.397(19) . ?
C12 H12 0.9296 . ?
C13 H13 0.9301 . ?
C14 C15 1.528(17) . ?
C14 H14A 0.9686 . ?
C14 H14B 0.9703 . ?
C15 H15A 0.9694 . ?
C15 H15B 0.9706 . ?
C16 H16A 0.9593 . ?
C16 H16B 0.9604 . ?
C16 H16C 0.9602 . ?
C18 C19 1.526(15) . ?
C18 C21 1.530(19) . ?
C18 C20 1.544(14) . ?
C19 H19A 0.9609 . ?
C19 H19B 0.9608 . ?
C19 H19C 0.9594 . ?
C20 H20A 0.9605 . ?
C20 H20B 0.9590 . ?
C20 H20C 0.9598 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9594 . ?
C21 H21C 0.9606 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 104.7(5) . . ?
O1 P1 N2 103.7(4) . . ?
N1 P1 N2 90.2(4) . . ?
C16 S1 C15 100.7(5) . . ?
C17 N3 C1 123.4(8) . . ?
C17 N3 H3 118.4 . . ?
C1 N3 H3 118.3 . . ?
C2 O1 P1 125.3(6) . . ?
C17 O3 C18 119.9(9) . . ?
C8 N2 C3 120.6(7) . . ?
C8 N2 P1 122.4(7) . . ?
C3 N2 P1 115.3(8) . . ?
C7 N1 C4 111.1(9) . . ?
C7 N1 P1 119.9(8) . . ?
C4 N1 P1 115.1(8) . . ?
N3 C1 C2 110.5(7) . . ?
N3 C1 C14 113.2(9) . . ?
C2 C1 C14 113.8(10) . . ?
N3 C1 H1 106.2 . . ?
C2 C1 H1 106.3 . . ?
C14 C1 H1 106.1 . . ?
O1 C2 C1 108.6(7) . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 108.1(7) . . ?
N2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 C3 108.2(10) . . ?
N1 C4 C5 104.9(8) . . ?
C3 C4 C5 115.9(9) . . ?
N1 C4 H4 109.3 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.1 . . ?
C6 C5 C4 105.4(8) . . ?
C6 C5 H5A 110.6 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 104.3(10) . . ?
C7 C6 H6A 111.0 . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6B 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
N1 C7 C6 105.2(8) . . ?
N1 C7 H7A 110.7 . . ?
C6 C7 H7A 110.6 . . ?
N1 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.9 . . ?
N2 C8 C13 121.6(11) . . ?
N2 C8 C9 120.4(8) . . ?
C13 C8 C9 117.9(11) . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.9(11) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.8(12) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.9(9) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.8(11) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C1 115.0(8) . . ?
C15 C14 H14A 108.5 . . ?
C1 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S1 114.0(6) . . ?
C14 C15 H15A 108.7 . . ?
S1 C15 H15A 108.9 . . ?
C14 C15 H15B 108.6 . . ?
S1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.6 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.4 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.4 . . ?
O2 C17 O3 128.5(12) . . ?
O2 C17 N3 125.0(10) . . ?
O3 C17 N3 106.5(9) . . ?
O3 C18 C19 111.0(10) . . ?
O3 C18 C21 111.1(10) . . ?
C19 C18 C21 112.8(10) . . ?
O3 C18 C20 101.6(8) . . ?
C19 C18 C20 110.2(10) . . ?
C21 C18 C20 109.7(9) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.3 . . ?
C18 C19 H19C 109.6 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.4 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.4 . . ?
H20A C20 H20C 109.4 . . ?
H20B C20 H20C 109.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.5 . . ?

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

N3 H3 S1 0.86 2.76 3.609(9) 171 1_655

_refine_diff_density_max         0.57
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.22
_exptl_crystal_colour            colorless
_exptl_crystal_description       plate
