# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_GAVR10
_audit_block_doi                 10.5517/ccdc.csd.cc1z183d
_database_code_depnum_ccdc_archive 'CCDC 1818463'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor' 'MSU, Moscow, Russia'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 N6 O4 P2'
_chemical_formula_sum            'C42 H46 N6 O4 P2'
_chemical_formula_weight         760.79

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

_cell_length_a                   10.0150(4)
_cell_length_b                   15.4660(7)
_cell_length_c                   25.1897(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3901.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      29
_cell_measurement_theta_max      43

_exptl_crystal_description       PRISM
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .16
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_type   none

_exptl_special_details           
;

;


_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometr'
_diffrn_measurement_method       'non-profiled omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16620
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.528
_diffrn_reflns_theta_max         70.598
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7318
_reflns_number_gt                3898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.957
_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-2013 (Sheldrick, 2013)'
_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)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7318
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_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 0.20731(19) 0.65623(11) 0.42821(6) 0.0755(5) Uani 1 1 d . . . . .
O1 O 0.2175(4) 0.5514(2) 0.43271(14) 0.0681(10) Uani 1 1 d . . . . .
O2 O 0.3661(5) 0.4034(5) 0.30139(18) 0.1125(19) Uani 1 1 d . . . . .
N1 N 0.0497(6) 0.6806(4) 0.4225(2) 0.0906(17) Uani 1 1 d . . . . .
N2 N 0.2301(6) 0.6770(3) 0.36214(18) 0.0740(14) Uani 1 1 d . . . . .
N3 N 0.3592(5) 0.4171(4) 0.39060(18) 0.0749(14) Uani 1 1 d . . . . .
H3 H 0.4065 0.4256 0.4186 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4241(6) 0.4146(4) 0.3442(2) 0.0724(17) Uani 1 1 d . . . . .
C2 C 0.2192(7) 0.4071(4) 0.3979(2) 0.0705(16) Uani 1 1 d . . . . .
H2 H 0.1842 0.3738 0.3678 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1386(6) 0.4914(4) 0.4019(2) 0.0703(16) Uani 1 1 d . . . . .
H31 H 0.1171 0.5147 0.3668 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0136(6) 0.4659(5) 0.4321(3) 0.0816(17) Uani 1 1 d . . . . .
H4A H -0.0216 0.5143 0.4523 0.098 Uiso 1 1 calc R U . . .
H4B H -0.0551 0.4447 0.4083 0.098 Uiso 1 1 calc R U . . .
C5 C 0.0626(6) 0.3948(4) 0.4685(2) 0.0678(16) Uani 1 1 d . . . . .
C6 C 0.1787(6) 0.3613(4) 0.4488(2) 0.0663(15) Uani 1 1 d . . . . .
C7 C 0.2438(8) 0.2956(5) 0.4751(3) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.3230 0.2728 0.4617 0.106 Uiso 1 1 calc R U . . .
C8 C 0.1899(10) 0.2642(6) 0.5214(3) 0.107(3) Uani 1 1 d . . . . .
H8 H 0.2315 0.2185 0.5388 0.128 Uiso 1 1 calc R U . . .
C9 C 0.0780(10) 0.2984(6) 0.5417(3) 0.105(3) Uani 1 1 d . . . . .
H9 H 0.0452 0.2779 0.5738 0.125 Uiso 1 1 calc R U . . .
C10 C 0.0097(7) 0.3649(5) 0.5150(3) 0.083(2) Uani 1 1 d . . . . .
H10 H -0.0690 0.3878 0.5286 0.100 Uiso 1 1 calc R U . . .
C11 C -0.0401(10) 0.7130(6) 0.4627(3) 0.117(3) Uani 1 1 d . . . . .
H11A H 0.0060 0.7529 0.4861 0.141 Uiso 1 1 calc R U . . .
H11B H -0.0756 0.6659 0.4838 0.141 Uiso 1 1 calc R U . . .
C12 C -0.1524(10) 0.7592(8) 0.4330(4) 0.137(4) Uani 1 1 d . . . . .
H12A H -0.2307 0.7226 0.4301 0.165 Uiso 1 1 calc R U . . .
H12B H -0.1771 0.8125 0.4508 0.165 Uiso 1 1 calc R U . . .
C13 C -0.0939(10) 0.7773(7) 0.3794(3) 0.115(3) Uani 1 1 d . . . . .
H13A H -0.0445 0.8313 0.3796 0.138 Uiso 1 1 calc R U . . .
H13B H -0.1635 0.7809 0.3527 0.138 Uiso 1 1 calc R U . . .
C14 C -0.0025(8) 0.7023(5) 0.3685(3) 0.086(2) Uani 1 1 d . . . . .
H14 H -0.0544 0.6535 0.3546 0.103 Uiso 1 1 calc R U . . .
C15 C 0.1179(8) 0.7157(5) 0.3351(3) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.1056 0.6889 0.3006 0.106 Uiso 1 1 calc R U . . .
H15B H 0.1335 0.7770 0.3299 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3590(8) 0.6811(4) 0.3400(2) 0.0741(17) Uani 1 1 d . . . . .
C17 C 0.3810(9) 0.7259(5) 0.2920(3) 0.093(2) Uani 1 1 d . . . . .
H17 H 0.3110 0.7529 0.2743 0.112 Uiso 1 1 calc R U . . .
C18 C 0.5105(12) 0.7286(6) 0.2717(4) 0.113(3) Uani 1 1 d . . . . .
H18 H 0.5256 0.7573 0.2398 0.135 Uiso 1 1 calc R U . . .
C19 C 0.6127(12) 0.6920(6) 0.2962(5) 0.121(3) Uani 1 1 d . . . . .
H19 H 0.6982 0.6963 0.2820 0.145 Uiso 1 1 calc R U . . .
C20 C 0.5916(9) 0.6467(5) 0.3433(4) 0.107(3) Uani 1 1 d . . . . .
H20 H 0.6627 0.6203 0.3606 0.128 Uiso 1 1 calc R U . . .
C21 C 0.4650(8) 0.6415(5) 0.3640(3) 0.0856(19) Uani 1 1 d . . . . .
H21 H 0.4511 0.6102 0.3950 0.103 Uiso 1 1 calc R U . . .
P1A P 0.65401(18) 0.52765(12) 0.17172(6) 0.0750(5) Uani 1 1 d . . . . .
O1A O 0.6273(5) 0.4348(4) 0.39164(16) 0.0988(16) Uani 1 1 d . . . . .
O2A O 0.7548(4) 0.4622(3) 0.20479(13) 0.0722(11) Uani 1 1 d . . . . .
N1A N 0.5080(6) 0.4796(4) 0.1808(2) 0.0906(17) Uani 1 1 d . . . . .
N2A N 0.6738(5) 0.4841(3) 0.11010(18) 0.0746(14) Uani 1 1 d . . . . .
N3A N 0.6366(5) 0.4308(4) 0.30173(17) 0.0725(13) Uani 1 1 d . . . . .
H3A H 0.5934 0.4230 0.2726 0.087 Uiso 1 1 calc R U . . .
C1A C 0.5693(6) 0.4286(4) 0.3483(2) 0.0714(16) Uani 1 1 d . . . . .
C2A C 0.7776(6) 0.4456(4) 0.2996(2) 0.0684(15) Uani 1 1 d . . . . .
H2A H 0.8011 0.4809 0.3305 0.082 Uiso 1 1 calc R U . . .
C3A C 0.8259(6) 0.4946(4) 0.2499(2) 0.0680(16) Uani 1 1 d . . . . .
H31A H 0.8139 0.5572 0.2539 0.082 Uiso 1 1 calc R U . . .
C4A C 0.9712(7) 0.4709(5) 0.2455(3) 0.0836(18) Uani 1 1 d . . . . .
H4A1 H 1.0266 0.5121 0.2644 0.100 Uiso 1 1 calc R U . . .
H4A2 H 0.9991 0.4691 0.2086 0.100 Uiso 1 1 calc R U . . .
C5A C 0.9798(6) 0.3823(4) 0.2706(2) 0.0674(16) Uani 1 1 d . . . . .
C6A C 0.8666(6) 0.3683(4) 0.3002(2) 0.0649(14) Uani 1 1 d . . . . .
C7A C 0.8510(8) 0.2900(5) 0.3269(3) 0.0847(19) Uani 1 1 d . . . . .
H7A H 0.7738 0.2786 0.3463 0.102 Uiso 1 1 calc R U . . .
C8A C 0.9523(9) 0.2296(5) 0.3241(3) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.9437 0.1774 0.3420 0.116 Uiso 1 1 calc R U . . .
C9A C 1.0654(8) 0.2459(6) 0.2952(3) 0.091(2) Uani 1 1 d . . . . .
H9A H 1.1329 0.2047 0.2938 0.109 Uiso 1 1 calc R U . . .
C10A C 1.0801(7) 0.3222(5) 0.2682(3) 0.082(2) Uani 1 1 d . . . . .
H10A H 1.1570 0.3330 0.2486 0.099 Uiso 1 1 calc R U . . .
C11A C 0.3899(9) 0.5349(8) 0.1930(5) 0.132(3) Uani 1 1 d . . . . .
H11C H 0.3539 0.5200 0.2275 0.158 Uiso 1 1 calc R U . . .
H11D H 0.4158 0.5953 0.1936 0.158 Uiso 1 1 calc R U . . .
C12A C 0.2916(13) 0.5207(14) 0.1528(6) 0.211(8) Uani 1 1 d . . . . .
H12C H 0.2626 0.5754 0.1380 0.254 Uiso 1 1 calc R U . . .
H12D H 0.2145 0.4916 0.1678 0.254 Uiso 1 1 calc R U . . .
C13A C 0.3519(11) 0.4672(8) 0.1114(5) 0.144(4) Uani 1 1 d . . . . .
H13C H 0.3831 0.5027 0.0822 0.173 Uiso 1 1 calc R U . . .
H13D H 0.2878 0.4256 0.0978 0.173 Uiso 1 1 calc R U . . .
C14A C 0.4684(9) 0.4211(5) 0.1380(3) 0.101(2) Uani 1 1 d . . . . .
H14A H 0.4392 0.3655 0.1527 0.122 Uiso 1 1 calc R U . . .
C15A C 0.5901(9) 0.4088(5) 0.1038(3) 0.102(3) Uani 1 1 d . . . . .
H15C H 0.6382 0.3573 0.1146 0.123 Uiso 1 1 calc R U . . .
H15D H 0.5641 0.4023 0.0669 0.123 Uiso 1 1 calc R U . . .
C16A C 0.7910(7) 0.4943(5) 0.0811(2) 0.0773(17) Uani 1 1 d . . . . .
C17A C 0.8358(12) 0.4327(7) 0.0458(4) 0.137(4) Uani 1 1 d . . . . .
H17A H 0.7878 0.3818 0.0411 0.164 Uiso 1 1 calc R U . . .
C18A C 0.9529(16) 0.4466(10) 0.0171(5) 0.161(5) Uani 1 1 d . . . . .
H18A H 0.9800 0.4057 -0.0077 0.193 Uiso 1 1 calc R U . . .
C19A C 1.0295(12) 0.5196(12) 0.0246(4) 0.147(5) Uani 1 1 d . . . . .
H19A H 1.1108 0.5263 0.0073 0.176 Uiso 1 1 calc R U . . .
C20A C 0.9835(10) 0.5805(9) 0.0574(4) 0.136(4) Uani 1 1 d . . . . .
H20A H 1.0298 0.6323 0.0613 0.163 Uiso 1 1 calc R U . . .
C21A C 0.8658(9) 0.5664(7) 0.0859(3) 0.112(3) Uani 1 1 d . . . . .
H21A H 0.8375 0.6090 0.1095 0.134 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.629(6) . ?
P1 O1 1.629(4) . ?
P1 N2 1.710(5) . ?
O1 C3 1.445(7) . ?
O2 C1 1.236(7) . ?
N1 C11 1.445(9) . ?
N1 C14 1.495(8) . ?
N2 C16 1.407(9) . ?
N2 C15 1.444(9) . ?
N3 C1 1.339(7) . ?
N3 C2 1.423(8) . ?
C1 C1A 1.474(9) . ?
C2 C6 1.520(8) . ?
C2 C3 1.536(9) . ?
C3 C4 1.517(9) . ?
C4 C5 1.513(9) . ?
C5 C6 1.368(8) . ?
C5 C10 1.366(9) . ?
C6 C7 1.377(9) . ?
C7 C8 1.374(10) . ?
C8 C9 1.341(12) . ?
C9 C10 1.406(11) . ?
C11 C12 1.528(12) . ?
C12 C13 1.498(12) . ?
C13 C14 1.504(11) . ?
C14 C15 1.485(10) . ?
C16 C21 1.367(10) . ?
C16 C17 1.413(9) . ?
C17 C18 1.394(13) . ?
C18 C19 1.322(15) . ?
C19 C20 1.394(14) . ?
C20 C21 1.373(11) . ?
P1A O2A 1.655(4) . ?
P1A N1A 1.656(6) . ?
P1A N2A 1.703(5) . ?
O1A C1A 1.240(7) . ?
O2A C3A 1.432(6) . ?
N1A C14A 1.462(10) . ?
N1A C11A 1.491(11) . ?
N2A C16A 1.392(8) . ?
N2A C15A 1.444(9) . ?
N3A C1A 1.354(7) . ?
N3A C2A 1.432(8) . ?
C2A C6A 1.490(9) . ?
C2A C3A 1.540(8) . ?
C3A C4A 1.505(9) . ?
C4A C5A 1.511(9) . ?
C5A C6A 1.375(8) . ?
C5A C10A 1.370(9) . ?
C6A C7A 1.395(9) . ?
C7A C8A 1.380(11) . ?
C8A C9A 1.369(11) . ?
C9A C10A 1.370(10) . ?
C11A C12A 1.430(17) . ?
C12A C13A 1.462(18) . ?
C13A C14A 1.523(13) . ?
C14A C15A 1.505(12) . ?
C16A C21A 1.350(11) . ?
C16A C17A 1.378(11) . ?
C17A C18A 1.394(17) . ?
C18A C19A 1.378(17) . ?
C19A C20A 1.335(16) . ?
C20A C21A 1.398(12) . ?

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
N1 P1 O1 107.3(3) . . ?
N1 P1 N2 90.0(3) . . ?
O1 P1 N2 104.3(2) . . ?
C3 O1 P1 124.6(3) . . ?
C11 N1 C14 110.0(6) . . ?
C11 N1 P1 128.4(5) . . ?
C14 N1 P1 118.1(4) . . ?
C16 N2 C15 120.6(5) . . ?
C16 N2 P1 121.1(4) . . ?
C15 N2 P1 115.6(4) . . ?
C1 N3 C2 126.0(5) . . ?
O2 C1 N3 122.5(6) . . ?
O2 C1 C1A 123.1(6) . . ?
N3 C1 C1A 114.4(6) . . ?
N3 C2 C6 114.9(5) . . ?
N3 C2 C3 115.7(5) . . ?
C6 C2 C3 101.5(5) . . ?
O1 C3 C4 110.4(5) . . ?
O1 C3 C2 107.1(5) . . ?
C4 C3 C2 104.3(5) . . ?
C5 C4 C3 103.0(5) . . ?
C6 C5 C10 120.9(6) . . ?
C6 C5 C4 109.3(5) . . ?
C10 C5 C4 129.8(6) . . ?
C5 C6 C7 120.5(6) . . ?
C5 C6 C2 110.9(5) . . ?
C7 C6 C2 128.6(6) . . ?
C6 C7 C8 118.9(7) . . ?
C9 C8 C7 120.9(8) . . ?
C8 C9 C10 120.9(7) . . ?
C5 C10 C9 118.0(7) . . ?
N1 C11 C12 106.1(6) . . ?
C13 C12 C11 103.9(7) . . ?
C12 C13 C14 105.0(7) . . ?
C15 C14 N1 105.2(6) . . ?
C15 C14 C13 119.3(7) . . ?
N1 C14 C13 102.7(6) . . ?
N2 C15 C14 107.9(5) . . ?
C21 C16 N2 121.2(6) . . ?
C21 C16 C17 118.5(7) . . ?
N2 C16 C17 120.3(7) . . ?
C18 C17 C16 118.3(8) . . ?
C19 C18 C17 122.4(9) . . ?
C18 C19 C20 119.7(9) . . ?
C21 C20 C19 119.5(9) . . ?
C16 C21 C20 121.6(7) . . ?
O2A P1A N1A 101.2(3) . . ?
O2A P1A N2A 98.4(2) . . ?
N1A P1A N2A 92.9(3) . . ?
C3A O2A P1A 119.3(4) . . ?
C14A N1A C11A 107.0(7) . . ?
C14A N1A P1A 114.5(5) . . ?
C11A N1A P1A 118.1(6) . . ?
C16A N2A C15A 121.5(6) . . ?
C16A N2A P1A 122.2(4) . . ?
C15A N2A P1A 110.6(4) . . ?
C1A N3A C2A 121.9(5) . . ?
O1A C1A N3A 121.9(6) . . ?
O1A C1A C1 122.4(6) . . ?
N3A C1A C1 115.6(5) . . ?
N3A C2A C6A 117.5(5) . . ?
N3A C2A C3A 114.8(5) . . ?
C6A C2A C3A 102.5(5) . . ?
O2A C3A C4A 109.7(5) . . ?
O2A C3A C2A 108.5(4) . . ?
C4A C3A C2A 104.1(5) . . ?
C3A C4A C5A 104.2(5) . . ?
C6A C5A C10A 121.4(6) . . ?
C6A C5A C4A 108.8(6) . . ?
C10A C5A C4A 129.8(6) . . ?
C5A C6A C7A 119.4(6) . . ?
C5A C6A C2A 111.1(5) . . ?
C7A C6A C2A 129.4(6) . . ?
C8A C7A C6A 118.7(7) . . ?
C9A C8A C7A 120.8(8) . . ?
C8A C9A C10A 120.7(8) . . ?
C9A C10A C5A 119.0(7) . . ?
C12A C11A N1A 108.2(10) . . ?
C11A C12A C13A 107.9(9) . . ?
C12A C13A C14A 105.5(9) . . ?
N1A C14A C15A 106.3(6) . . ?
N1A C14A C13A 104.0(8) . . ?
C15A C14A C13A 115.3(8) . . ?
N2A C15A C14A 107.8(6) . . ?
C21A C16A C17A 116.7(8) . . ?
C21A C16A N2A 120.9(6) . . ?
C17A C16A N2A 122.4(8) . . ?
C16A C17A C18A 120.1(11) . . ?
C19A C18A C17A 121.6(11) . . ?
C20A C19A C18A 118.1(11) . . ?
C19A C20A C21A 120.0(12) . . ?
C16A C21A C20A 123.4(9) . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4



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

data_N4_POWDER
_audit_block_doi                 10.5517/ccdc.csd.cc1z188k
_database_code_depnum_ccdc_archive 'CCDC 1818468'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor' 'MSU, Moscow, Russia'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 N6 O4 P2'
_chemical_formula_sum            'C36 H54 N6 O4 P2'
_chemical_formula_weight         696.79
_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
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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   30.7745(19)
_cell_length_b                   19.6066(15)
_cell_length_c                   6.2335(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3761.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1181
_cell_measurement_theta_min      2.687
_cell_measurement_theta_max      37.483

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_type   none
_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 on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection # 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             297(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               
;
 A. N. Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
 Leninsky prospect, 31,
 Moscow 119071, 
 Russian Federation
;

_diffrn_ambient_temperature      297(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_measurement_device       'EMPYREAN (PANanalytical)'
_diffrn_detector_type            Xcelerator



_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
_diffrn_radiation_wavelength     1.5418

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

_pd_meas_number_of_points        4178
_pd_meas_2theta_range_min        4.006
_pd_meas_2theta_range_max        75.015
_pd_meas_2theta_range_inc        0.017

# 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       'DataCollector (PANalytical, 2010)'
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_reduction        DataCollector
_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 [001], texture parameter r = 1.11(2).
;
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'

_pd_proc_ls_prof_R_factor        0.0264
_pd_proc_ls_prof_wR_factor       0.0345
_pd_proc_ls_prof_wR_expected     0.0211

_refine_special_details          
; ?
;

_refine_ls_R_I_factor            0.0490
_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     225
_refine_ls_number_restraints     157
_refine_ls_number_constraints    0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.634

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001


# 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        4.006
_pd_proc_2theta_range_max        75.015
_pd_proc_2theta_range_inc        0.017

_pd_proc_wavelength              1.5418

_pd_block_diffractogram_id       gavr_N4 # 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 1.07070(17) 0.3767(3) 0.8234(9) 0.063(4) Uiso 1 1 d . . .
O1 O 1.0438(3) 0.4496(5) 0.8658(16) 0.067(5) Uiso 1 1 d . . .
O2 O 0.9660(3) 0.5641(5) 0.5951(17) 0.062(5) Uiso 1 1 d . . .
N1 N 1.0676(4) 0.3258(6) 1.044(2) 0.070(7) Uiso 1 1 d . . .
N2 N 1.1252(4) 0.3979(7) 0.885(2) 0.065(7) Uiso 1 1 d . . .
N3 N 0.9872(4) 0.5626(6) 0.950(2) 0.074(7) Uiso 1 1 d . . .
H3 H 0.9778 0.5592 1.0800 0.089 Uiso 1 1 calc . . .
C1 C 0.9578(5) 0.5607(8) 0.789(3) 0.077(9) Uiso 1 1 d . . .
C2 C 1.0343(5) 0.5702(8) 0.917(3) 0.073(8) Uiso 1 1 d . . .
H2 H 1.0401 0.5742 0.7632 0.088 Uiso 1 1 calc . . .
C3 C 1.0558(6) 0.5047(7) 1.002(3) 0.078(9) Uiso 1 1 d . . .
H3A H 1.0871 0.5099 1.0034 0.094 Uiso 1 1 calc . . .
H3B H 1.0462 0.4957 1.1478 0.094 Uiso 1 1 calc . . .
C4 C 1.1405(5) 0.3736(8) 1.091(3) 0.081(9) Uiso 1 1 d . . .
H4A H 1.1443 0.4117 1.1886 0.097 Uiso 1 1 calc . . .
H4B H 1.1683 0.3510 1.0741 0.097 Uiso 1 1 calc . . .
C5 C 1.1071(5) 0.3235(9) 1.183(3) 0.076(9) Uiso 1 1 d . . .
H5 H 1.0995 0.3369 1.3294 0.091 Uiso 1 1 calc . . .
C6 C 1.1190(5) 0.2469(9) 1.178(3) 0.073(8) Uiso 1 1 d . . .
H6A H 1.1343 0.2349 1.0468 0.088 Uiso 1 1 calc . . .
H6B H 1.1365 0.2341 1.3004 0.088 Uiso 1 1 calc . . .
C7 C 1.0738(5) 0.2139(8) 1.186(3) 0.078(9) Uiso 1 1 d . . .
H7A H 1.0747 0.1673 1.1343 0.094 Uiso 1 1 calc . . .
H7B H 1.0625 0.2140 1.3316 0.094 Uiso 1 1 calc . . .
C8 C 1.0463(5) 0.2586(8) 1.040(3) 0.077(8) Uiso 1 1 d . . .
H8A H 1.0457 0.2404 0.8955 0.092 Uiso 1 1 calc . . .
H8B H 1.0167 0.2618 1.0930 0.092 Uiso 1 1 calc . . .
C9 C 1.1475(5) 0.4484(8) 0.770(3) 0.080(10) Uiso 1 1 d . . .
C10 C 1.1282(5) 0.4796(8) 0.588(3) 0.083(9) Uiso 1 1 d . . .
H10 H 1.1003 0.4671 0.5470 0.100 Uiso 1 1 calc . . .
C11 C 1.1507(5) 0.5289(8) 0.470(3) 0.085(9) Uiso 1 1 d . . .
H11 H 1.1377 0.5488 0.3509 0.102 Uiso 1 1 calc . . .
C12 C 1.1926(5) 0.5485(8) 0.531(3) 0.079(9) Uiso 1 1 d . . .
H12 H 1.2082 0.5794 0.4484 0.095 Uiso 1 1 calc . . .
C13 C 1.2108(5) 0.5213(8) 0.718(3) 0.078(9) Uiso 1 1 d . . .
H13 H 1.2373 0.5378 0.7678 0.094 Uiso 1 1 calc . . .
C14 C 1.1895(5) 0.4694(8) 0.831(3) 0.084(9) Uiso 1 1 d . . .
H14 H 1.2031 0.4487 0.9469 0.101 Uiso 1 1 calc . . .
C15 C 1.0533(5) 0.6350(7) 1.036(3) 0.077(9) Uiso 1 1 d . . .
C16 C 1.0286(5) 0.6975(8) 0.960(3) 0.087(9) Uiso 1 1 d . . .
H16A H 0.9985 0.6931 0.9982 0.130 Uiso 1 1 calc . . .
H16B H 1.0312 0.7015 0.8069 0.130 Uiso 1 1 calc . . .
H16C H 1.0405 0.7375 1.0267 0.130 Uiso 1 1 calc . . .
C17 C 1.0496(5) 0.6255(8) 1.279(3) 0.092(9) Uiso 1 1 d . . .
H17A H 1.0655 0.5856 1.3217 0.138 Uiso 1 1 calc . . .
H17B H 1.0196 0.6202 1.3180 0.138 Uiso 1 1 calc . . .
H17C H 1.0613 0.6648 1.3506 0.138 Uiso 1 1 calc . . .
C18 C 1.1013(6) 0.6420(8) 0.974(3) 0.090(10) Uiso 1 1 d . . .
H18A H 1.1169 0.6024 1.0223 0.135 Uiso 1 1 calc . . .
H18B H 1.1132 0.6820 1.0412 0.135 Uiso 1 1 calc . . .
H18C H 1.1039 0.6460 0.8214 0.135 Uiso 1 1 calc . . .
P1A P 0.87210(18) 0.3484(3) 0.6893(10) 0.069(4) Uiso 1 1 d . . .
O1A O 0.8419(3) 0.4135(5) 0.7893(17) 0.071(6) Uiso 1 1 d . . .
O2A O 0.9020(3) 0.5482(5) 1.0666(17) 0.068(6) Uiso 1 1 d . . .
N1A N 0.9095(4) 0.3847(7) 0.5246(19) 0.073(7) Uiso 1 1 d . . .
N2A N 0.8427(4) 0.3195(6) 0.468(2) 0.075(17) Uiso 1 1 d . . .
N3A N 0.8812(4) 0.5465(7) 0.709(2) 0.074(7) Uiso 1 1 d . . .
H3A1 H 0.8906 0.5503 0.5800 0.089 Uiso 1 1 calc . . .
C1A C 0.9102(5) 0.5519(8) 0.872(3) 0.072(9) Uiso 1 1 d . . .
C2A C 0.8346(5) 0.5345(8) 0.743(3) 0.070(9) Uiso 1 1 d . . .
H2A H 0.8289 0.5347 0.8972 0.084 Uiso 1 1 calc . . .
C3A C 0.8222(5) 0.4649(8) 0.655(3) 0.080(9) Uiso 1 1 d . . .
H3A2 H 0.7909 0.4597 0.6553 0.096 Uiso 1 1 calc . . .
H3A3 H 0.8324 0.4602 0.5085 0.096 Uiso 1 1 calc . . .
C4A C 0.8647(5) 0.3287(9) 0.263(3) 0.079(9) Uiso 1 1 d . . .
H4A1 H 0.8439 0.3413 0.1528 0.095 Uiso 1 1 calc . . .
H4A2 H 0.8788 0.2866 0.2200 0.095 Uiso 1 1 calc . . .
C5A C 0.8985(5) 0.3855(9) 0.292(3) 0.074(8) Uiso 1 1 d . . .
H5A H 0.8871 0.4299 0.2469 0.089 Uiso 1 1 calc . . .
C6A C 0.9426(5) 0.3693(8) 0.183(3) 0.078(9) Uiso 1 1 d . . .
H6A1 H 0.9465 0.3206 0.1645 0.094 Uiso 1 1 calc . . .
H6A2 H 0.9450 0.3917 0.0449 0.094 Uiso 1 1 calc . . .
C7A C 0.9754(5) 0.3984(9) 0.344(3) 0.073(8) Uiso 1 1 d . . .
H7A1 H 1.0040 0.3786 0.3235 0.088 Uiso 1 1 calc . . .
H7A2 H 0.9775 0.4476 0.3315 0.088 Uiso 1 1 calc . . .
C8A C 0.9565(5) 0.3780(8) 0.563(3) 0.077(8) Uiso 1 1 d . . .
H8A1 H 0.9643 0.3316 0.6004 0.092 Uiso 1 1 calc . . .
H8A2 H 0.9662 0.4086 0.6756 0.092 Uiso 1 1 calc . . .
C9A C 0.8076(5) 0.2734(8) 0.485(3) 0.079(9) Uiso 1 1 d . . .
C10A C 0.7815(5) 0.2707(8) 0.671(3) 0.081(8) Uiso 1 1 d . . .
H10A H 0.7874 0.3002 0.7844 0.097 Uiso 1 1 calc . . .
C11A C 0.7471(5) 0.2247(7) 0.689(3) 0.084(8) Uiso 1 1 d . . .
H11A H 0.7312 0.2227 0.8154 0.101 Uiso 1 1 calc . . .
C12A C 0.7362(5) 0.1813(7) 0.518(3) 0.083(9) Uiso 1 1 d . . .
H12A H 0.7138 0.1498 0.5309 0.100 Uiso 1 1 calc . . .
C13A C 0.7598(5) 0.1865(8) 0.327(3) 0.080(9) Uiso 1 1 d . . .
H13A H 0.7524 0.1593 0.2107 0.096 Uiso 1 1 calc . . .
C14A C 0.7947(5) 0.2324(8) 0.310(3) 0.083(8) Uiso 1 1 d . . .
H14A H 0.8096 0.2358 0.1811 0.100 Uiso 1 1 calc . . .
C15A C 0.8068(5) 0.5929(8) 0.637(3) 0.082(8) Uiso 1 1 d . . .
C16A C 0.8198(5) 0.6593(8) 0.745(3) 0.097(10) Uiso 1 1 d . . .
H16D H 0.8148 0.6558 0.8966 0.146 Uiso 1 1 calc . . .
H16E H 0.8027 0.6960 0.6877 0.146 Uiso 1 1 calc . . .
H16F H 0.8500 0.6680 0.7190 0.146 Uiso 1 1 calc . . .
C17A C 0.8140(5) 0.5954(9) 0.394(3) 0.095(9) Uiso 1 1 d . . .
H17D H 0.8054 0.5527 0.3312 0.143 Uiso 1 1 calc . . .
H17E H 0.8442 0.6035 0.3643 0.143 Uiso 1 1 calc . . .
H17F H 0.7969 0.6315 0.3330 0.143 Uiso 1 1 calc . . .
C18A C 0.7591(5) 0.5750(8) 0.692(3) 0.094(9) Uiso 1 1 d . . .
H18D H 0.7512 0.5330 0.6231 0.141 Uiso 1 1 calc . . .
H18E H 0.7403 0.6109 0.6431 0.141 Uiso 1 1 calc . . .
H18F H 0.7562 0.5700 0.8447 0.141 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 1.673(11) . ?
P1 N1 1.703(14) . ?
P1 N2 1.771(13) . ?
O1 C3 1.424(18) . ?
O2 C1 1.235(19) . ?
N1 C8 1.47(2) . ?
N1 C5 1.49(2) . ?
N2 C9 1.40(2) . ?
N2 C4 1.45(2) . ?
N3 C1 1.36(2) . ?
N3 C2 1.47(2) . ?
N3 H3 0.8600 . ?
C1 C1A 1.56(2) . ?
C2 C3 1.54(2) . ?
C2 C15 1.58(2) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.53(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9701 . ?
C5 C6 1.55(2) . ?
C5 H5 0.9800 . ?
C6 C7 1.54(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.52(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9701 . ?
C9 C14 1.41(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.52(2) . ?
C15 C18 1.53(2) . ?
C15 C17 1.54(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9601 . ?
P1A O1A 1.697(12) . ?
P1A N1A 1.699(14) . ?
P1A N2A 1.747(15) . ?
O1A C3A 1.444(19) . ?
O2A C1A 1.242(19) . ?
N1A C8A 1.47(2) . ?
N1A C5A 1.49(2) . ?
N2A C9A 1.41(2) . ?
N2A C4A 1.46(2) . ?
N3A C1A 1.35(2) . ?
N3A C2A 1.47(2) . ?
N3A H3A1 0.8600 . ?
C2A C3A 1.52(2) . ?
C2A C15A 1.57(2) . ?
C2A H2A 0.9799 . ?
C3A H3A2 0.9700 . ?
C3A H3A3 0.9699 . ?
C4A C5A 1.53(2) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.55(2) . ?
C5A H5A 0.9800 . ?
C6A C7A 1.53(2) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.53(2) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.41(2) . ?
C9A C14A 1.41(2) . ?
C10A C11A 1.40(2) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.41(2) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.39(2) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.41(2) . ?
C13A H13A 0.9301 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.52(2) . ?
C15A C17A 1.53(2) . ?
C15A C18A 1.55(2) . ?
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 H18D 0.9601 . ?
C18A H18E 0.9600 . ?
C18A H18F 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 N1 110.2(6) . . ?
O1 P1 N2 103.5(6) . . ?
N1 P1 N2 90.8(7) . . ?
C3 O1 P1 127.9(10) . . ?
C8 N1 C5 110.3(12) . . ?
C8 N1 P1 122.3(11) . . ?
C5 N1 P1 116.1(10) . . ?
C9 N2 C4 121.9(13) . . ?
C9 N2 P1 121.1(10) . . ?
C4 N2 P1 115.1(10) . . ?
C1 N3 C2 123.8(13) . . ?
C1 N3 H3 118.1 . . ?
C2 N3 H3 118.1 . . ?
O2 C1 N3 126.1(14) . . ?
O2 C1 C1A 121.4(14) . . ?
N3 C1 C1A 112.5(13) . . ?
N3 C2 C3 106.9(13) . . ?
N3 C2 C15 112.3(13) . . ?
C3 C2 C15 110.6(13) . . ?
N3 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C15 C2 H2 109.0 . . ?
O1 C3 C2 108.4(13) . . ?
O1 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C5 108.9(13) . . ?
N2 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 108.2(14) . . ?
N1 C5 C6 102.2(13) . . ?
C4 C5 C6 117.1(13) . . ?
N1 C5 H5 109.7 . . ?
C4 C5 H5 109.7 . . ?
C6 C5 H5 109.7 . . ?
C7 C6 C5 101.2(12) . . ?
C7 C6 H6A 111.5 . . ?
C5 C6 H6A 111.5 . . ?
C7 C6 H6B 111.5 . . ?
C5 C6 H6B 111.5 . . ?
H6A C6 H6B 109.3 . . ?
C8 C7 C6 103.9(13) . . ?
C8 C7 H7A 111.0 . . ?
C6 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C6 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
N1 C8 C7 104.9(13) . . ?
N1 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
N1 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C14 121.0(15) . . ?
N2 C9 C10 120.6(13) . . ?
C14 C9 C10 118.3(15) . . ?
C11 C10 C9 120.7(15) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.3(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.4(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.5(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.4(15) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C18 109.5(13) . . ?
C16 C15 C17 111.6(14) . . ?
C18 C15 C17 109.2(13) . . ?
C16 C15 C2 108.6(13) . . ?
C18 C15 C2 108.2(13) . . ?
C17 C15 C2 109.7(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1A P1A N1A 106.1(6) . . ?
O1A P1A N2A 104.5(6) . . ?
N1A P1A N2A 90.5(7) . . ?
C3A O1A P1A 122.8(10) . . ?
C8A N1A C5A 112.5(12) . . ?
C8A N1A P1A 122.0(10) . . ?
C5A N1A P1A 116.0(10) . . ?
C9A N2A C4A 120.3(13) . . ?
C9A N2A P1A 122.8(11) . . ?
C4A N2A P1A 114.4(10) . . ?
C1A N3A C2A 123.5(13) . . ?
C1A N3A H3A1 118.3 . . ?
C2A N3A H3A1 118.3 . . ?
O2A C1A N3A 126.3(14) . . ?
O2A C1A C1 121.4(13) . . ?
N3A C1A C1 112.2(13) . . ?
N3A C2A C3A 109.8(12) . . ?
N3A C2A C15A 110.8(13) . . ?
C3A C2A C15A 111.5(13) . . ?
N3A C2A H2A 108.2 . . ?
C3A C2A H2A 108.2 . . ?
C15A C2A H2A 108.2 . . ?
O1A C3A C2A 108.2(13) . . ?
O1A C3A H3A2 110.1 . . ?
C2A C3A H3A2 110.0 . . ?
O1A C3A H3A3 110.1 . . ?
C2A C3A H3A3 110.0 . . ?
H3A2 C3A H3A3 108.4 . . ?
N2A C4A C5A 107.6(13) . . ?
N2A C4A H4A1 110.2 . . ?
C5A C4A H4A1 110.2 . . ?
N2A C4A H4A2 110.2 . . ?
C5A C4A H4A2 110.2 . . ?
H4A1 C4A H4A2 108.5 . . ?
N1A C5A C4A 105.1(13) . . ?
N1A C5A C6A 103.0(12) . . ?
C4A C5A C6A 113.2(14) . . ?
N1A C5A H5A 111.7 . . ?
C4A C5A H5A 111.7 . . ?
C6A C5A H5A 111.7 . . ?
C7A C6A C5A 102.3(12) . . ?
C7A C6A H6A1 111.3 . . ?
C5A C6A H6A1 111.3 . . ?
C7A C6A H6A2 111.3 . . ?
C5A C6A H6A2 111.3 . . ?
H6A1 C6A H6A2 109.2 . . ?
C8A C7A C6A 103.6(12) . . ?
C8A C7A H7A1 111.0 . . ?
C6A C7A H7A1 111.0 . . ?
C8A C7A H7A2 111.0 . . ?
C6A C7A H7A2 111.0 . . ?
H7A1 C7A H7A2 109.0 . . ?
N1A C8A C7A 101.8(12) . . ?
N1A C8A H8A1 111.4 . . ?
C7A C8A H8A1 111.4 . . ?
N1A C8A H8A2 111.4 . . ?
C7A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
C10A C9A C14A 116.9(14) . . ?
C10A C9A N2A 121.6(14) . . ?
C14A C9A N2A 121.2(15) . . ?
C11A C10A C9A 121.4(15) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C10A C11A C12A 120.8(15) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C13A C12A C11A 118.5(14) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.7 . . ?
C12A C13A C14A 120.6(15) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C9A 121.4(15) . . ?
C13A C14A H14A 119.3 . . ?
C9A C14A H14A 119.3 . . ?
C16A C15A C17A 111.9(14) . . ?
C16A C15A C18A 110.2(13) . . ?
C17A C15A C18A 111.4(13) . . ?
C16A C15A C2A 107.1(13) . . ?
C17A C15A C2A 111.0(13) . . ?
C18A C15A C2A 104.9(12) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

_refine_diff_density_max         0.62
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.23
####################################################################### 
# 
# 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_GAVR29
_database_code_depnum_ccdc_archive 'CCDC 1818465'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;MSU, Moscow, Russia
Russia
;
_audit_update_record             
;
2018-09-10 deposited with the CCDC.	2019-03-28 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         'C42 H54 N6 O4 P2'
_chemical_formula_sum            'C42 H54 N6 O4 P2'
_chemical_formula_weight         768.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   5.3423(7)
_cell_length_b                   23.445(5)
_cell_length_c                   16.708(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.088(2)
_cell_angle_gamma                90
_cell_volume                     2084.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    265
_cell_measurement_theta_min      4
_cell_measurement_theta_max      40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.327
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4579
_diffrn_reflns_av_unetI/netI     0.5403
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.614
_diffrn_reflns_theta_max         50.619
_diffrn_reflns_theta_full        50.619
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_point_group_measured_fraction_full 0.657
_reflns_number_total             2895
_reflns_number_gt                625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_max     0.415
_reflns_Friedel_fraction_full    0.415

_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)+(0.1774P)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       0.0030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.25(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2895
_refine_ls_number_parameters     174
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.3156
_refine_ls_R_factor_gt           0.1177
_refine_ls_wR_factor_ref         0.3796
_refine_ls_wR_factor_gt          0.2710
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_restrained_S_all      0.729
_refine_ls_shift/su_max          1.296
_refine_ls_shift/su_mean         0.023

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 0.889(2) 0.6839(5) 0.7715(6) 0.085(4) Uiso 1 1 d . . . . .
O1 O 0.805(5) 0.6454(11) 0.8437(14) 0.090(8) Uiso 1 1 d . . . . .
O2 O 0.113(6) 0.5136(10) 0.8599(14) 0.094(9) Uiso 1 1 d . . . . .
N1 N 0.692(6) 0.6650(11) 0.6858(15) 0.068(9) Uiso 1 1 d . . . . .
N2 N 0.752(6) 0.7472(12) 0.7810(17) 0.079(10) Uiso 1 1 d . . . . .
N3 N 0.501(7) 0.5383(13) 0.8667(16) 0.085(10) Uiso 1 1 d . . . . .
H35 H 0.6492 0.5288 0.8549 0.102 Uiso 1 1 calc R U . . .
C1 C 0.741(6) 0.6176(10) 0.6458(15) 0.077(12) Uiso 1 1 d G . . . .
C2 C 0.945(5) 0.5819(12) 0.6655(13) 0.108(15) Uiso 1 1 d G . . . .
H2 H 1.0551 0.5896 0.7105 0.129 Uiso 1 1 calc R U . . .
C3 C 0.985(5) 0.5348(11) 0.6178(18) 0.129(17) Uiso 1 1 d G . . . .
H3 H 1.1216 0.5109 0.6309 0.155 Uiso 1 1 calc R U . . .
C4 C 0.821(6) 0.5233(10) 0.5505(16) 0.121(16) Uiso 1 1 d G . . . .
H4 H 0.8475 0.4918 0.5186 0.146 Uiso 1 1 calc R U . . .
C5 C 0.617(6) 0.5590(14) 0.5308(14) 0.150(19) Uiso 1 1 d G . . . .
H5 H 0.5070 0.5513 0.4858 0.180 Uiso 1 1 calc R U . . .
C6 C 0.577(5) 0.6061(12) 0.5785(18) 0.101(14) Uiso 1 1 d G . . . .
H6 H 0.4405 0.6300 0.5654 0.121 Uiso 1 1 calc R U . . .
C7 C 0.484(10) 0.7004(19) 0.665(3) 0.140(19) Uiso 1 1 d . . . . .
H7A H 0.3289 0.6815 0.6752 0.167 Uiso 1 1 calc R U . . .
H7B H 0.4766 0.7108 0.6086 0.167 Uiso 1 1 calc R U . . .
C8 C 0.528(8) 0.7534(15) 0.719(2) 0.091(13) Uiso 1 1 d . . . . .
H8A H 0.5549 0.7862 0.6852 0.109 Uiso 1 1 calc R U . . .
H8B H 0.3786 0.7605 0.7461 0.109 Uiso 1 1 calc R U . . .
C9 C 0.833(7) 0.7891(13) 0.8302(16) 0.119(16) Uiso 1 1 d G . . . .
C10 C 1.039(6) 0.7819(12) 0.886(2) 0.130(17) Uiso 1 1 d G . . . .
H10 H 1.1237 0.7472 0.8898 0.156 Uiso 1 1 calc R U . . .
C11 C 1.117(5) 0.8264(17) 0.9375(16) 0.136(18) Uiso 1 1 d G . . . .
H11 H 1.2547 0.8216 0.9750 0.164 Uiso 1 1 calc R U . . .
C12 C 0.990(7) 0.8782(13) 0.9324(17) 0.20(3) Uiso 1 1 d G . . . .
H12 H 1.0425 0.9080 0.9666 0.238 Uiso 1 1 calc R U . . .
C13 C 0.784(7) 0.8854(11) 0.876(2) 0.121(18) Uiso 1 1 d G . . . .
H13 H 0.6994 0.9201 0.8729 0.145 Uiso 1 1 calc R U . . .
C14 C 0.706(5) 0.8409(16) 0.8252(16) 0.15(2) Uiso 1 1 d G . . . .
H14 H 0.5684 0.8457 0.7876 0.179 Uiso 1 1 calc R U . . .
C15 C 0.532(7) 0.6400(15) 0.862(2) 0.082(12) Uiso 1 1 d . . . . .
H15A H 0.4790 0.6748 0.8872 0.098 Uiso 1 1 calc R U . . .
H15B H 0.4255 0.6342 0.8128 0.098 Uiso 1 1 calc R U . . .
C16 C 0.506(7) 0.5916(13) 0.9165(17) 0.055(10) Uiso 1 1 d . . . . .
H16 H 0.3349 0.5949 0.9329 0.066 Uiso 1 1 calc R U . . .
C17 C 0.663(7) 0.5919(12) 0.9902(19) 0.074(11) Uiso 1 1 d D . . . .
H17 H 0.8371 0.5888 0.9762 0.088 Uiso 1 1 calc R U . . .
C18 C 0.644(10) 0.6482(14) 1.036(3) 0.17(2) Uiso 1 1 d D . . . .
H18A H 0.7738 0.6737 1.0219 0.253 Uiso 1 1 calc R U . . .
H18B H 0.6623 0.6410 1.0925 0.253 Uiso 1 1 calc R U . . .
H18C H 0.4826 0.6653 1.0213 0.253 Uiso 1 1 calc R U . . .
C19 C 0.614(9) 0.5402(17) 1.043(2) 0.119(17) Uiso 1 1 d . . . . .
H19A H 0.4425 0.5429 1.0570 0.143 Uiso 1 1 calc R U . . .
H19B H 0.6243 0.5063 1.0099 0.143 Uiso 1 1 calc R U . . .
C20 C 0.765(10) 0.5314(19) 1.112(3) 0.15(2) Uiso 1 1 d . . . . .
H20A H 0.9357 0.5259 1.0999 0.227 Uiso 1 1 calc R U . . .
H20B H 0.7093 0.4982 1.1393 0.227 Uiso 1 1 calc R U . . .
H20C H 0.7570 0.5641 1.1468 0.227 Uiso 1 1 calc R U . . .
C21 C 0.338(10) 0.5042(19) 0.838(3) 0.096(14) Uiso 1 1 d . . . . .
P1A P -0.239(2) 0.2965(5) 0.5601(6) 0.093(4) Uiso 1 1 d . . . . .
O1A O 0.017(6) 0.3187(12) 0.6190(16) 0.124(10) Uiso 1 1 d . . . . .
O2A O 0.603(6) 0.4399(11) 0.7834(15) 0.106(9) Uiso 1 1 d . . . . .
N1A N -0.161(6) 0.3095(12) 0.4683(16) 0.082(10) Uiso 1 1 d . . . . .
N2A N -0.138(7) 0.2295(13) 0.5592(18) 0.098(11) Uiso 1 1 d . . . . .
N3A N 0.180(7) 0.4187(15) 0.7712(18) 0.108(12) Uiso 1 1 d . . . . .
H35A H 0.0351 0.4331 0.7781 0.129 Uiso 1 1 calc R U . . .
C1A C -0.240(6) 0.3583(9) 0.4233(16) 0.087(13) Uiso 1 1 d G . . . .
C2A C -0.438(5) 0.3917(13) 0.4458(14) 0.119(17) Uiso 1 1 d G . . . .
H2A H -0.5167 0.3823 0.4914 0.143 Uiso 1 1 calc R U . . .
C3A C -0.516(5) 0.4390(12) 0.4002(19) 0.130(17) Uiso 1 1 d G . . . .
H3A H -0.6483 0.4613 0.4153 0.156 Uiso 1 1 calc R U . . .
C4A C -0.398(6) 0.4530(10) 0.3321(17) 0.104(15) Uiso 1 1 d G . . . .
H4A H -0.4507 0.4847 0.3016 0.125 Uiso 1 1 calc R U . . .
C5A C -0.201(5) 0.4197(13) 0.3095(13) 0.138(18) Uiso 1 1 d G . . . .
H5A H -0.1215 0.4291 0.2639 0.166 Uiso 1 1 calc R U . . .
C6A C -0.122(5) 0.3724(11) 0.3551(17) 0.089(13) Uiso 1 1 d G . . . .
H6A H 0.0100 0.3501 0.3400 0.106 Uiso 1 1 calc R U . . .
C7A C 0.035(8) 0.2704(16) 0.445(2) 0.108(15) Uiso 1 1 d . . . . .
H7A1 H -0.0039 0.2580 0.3895 0.130 Uiso 1 1 calc R U . . .
H7A2 H 0.1967 0.2896 0.4484 0.130 Uiso 1 1 calc R U . . .
C8A C 0.042(7) 0.2243(14) 0.4959(19) 0.074(12) Uiso 1 1 d . . . . .
H8A1 H 0.2113 0.2204 0.5217 0.088 Uiso 1 1 calc R U . . .
H8A2 H 0.0036 0.1900 0.4648 0.088 Uiso 1 1 calc R U . . .
C9A C -0.196(6) 0.1850(13) 0.6114(15) 0.111(15) Uiso 1 1 d G . . . .
C10A C -0.374(6) 0.1933(12) 0.666(2) 0.151(19) Uiso 1 1 d G . . . .
H10A H -0.4650 0.2271 0.6655 0.181 Uiso 1 1 calc R U . . .
C11A C -0.415(6) 0.1510(17) 0.7217(17) 0.18(2) Uiso 1 1 d G . . . .
H11A H -0.5346 0.1565 0.7583 0.211 Uiso 1 1 calc R U . . .
C12A C -0.279(7) 0.1004(14) 0.7226(16) 0.121(16) Uiso 1 1 d G . . . .
H12A H -0.3069 0.0721 0.7597 0.145 Uiso 1 1 calc R U . . .
C13A C -0.101(6) 0.0922(12) 0.668(2) 0.19(2) Uiso 1 1 d G . . . .
H13A H -0.0097 0.0584 0.6684 0.229 Uiso 1 1 calc R U . . .
C14A C -0.059(6) 0.1345(16) 0.6122(17) 0.130(17) Uiso 1 1 d G . . . .
H14A H 0.0598 0.1290 0.5756 0.156 Uiso 1 1 calc R U . . .
C15A C 0.012(9) 0.3700(17) 0.659(2) 0.109(16) Uiso 1 1 d . . . . .
H15C H -0.1599 0.3792 0.6693 0.131 Uiso 1 1 calc R U . . .
H15D H 0.0746 0.4001 0.6268 0.131 Uiso 1 1 calc R U . . .
C16A C 0.174(8) 0.3654(17) 0.738(2) 0.092(13) Uiso 1 1 d . . . . .
H16A H 0.3424 0.3622 0.7201 0.110 Uiso 1 1 calc R U . . .
C17A C 0.161(9) 0.314(2) 0.788(3) 0.119(16) Uiso 1 1 d D . . . .
H17A H 0.2122 0.2802 0.7591 0.143 Uiso 1 1 calc R U . . .
C18A C 0.298(14) 0.315(4) 0.874(3) 0.31(4) Uiso 1 1 d D . . . .
H18D H 0.2631 0.3510 0.8990 0.458 Uiso 1 1 calc R U . . .
H18E H 0.4753 0.3117 0.8705 0.458 Uiso 1 1 calc R U . . .
H18F H 0.2388 0.2845 0.9048 0.458 Uiso 1 1 calc R U . . .
C19A C -0.067(11) 0.304(3) 0.822(3) 0.19(2) Uiso 1 1 d . . . . .
H19C H -0.1979 0.3018 0.7783 0.228 Uiso 1 1 calc R U . . .
H19D H -0.1015 0.3370 0.8538 0.228 Uiso 1 1 calc R U . . .
C20A C -0.102(12) 0.247(3) 0.880(3) 0.22(3) Uiso 1 1 d . . . . .
H20D H -0.1461 0.2145 0.8468 0.334 Uiso 1 1 calc R U . . .
H20E H -0.2330 0.2543 0.9145 0.334 Uiso 1 1 calc R U . . .
H20F H 0.0526 0.2396 0.9121 0.334 Uiso 1 1 calc R U . . .
C21A C 0.375(10) 0.4516(17) 0.794(2) 0.082(13) Uiso 1 1 d . . . . .

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.60(2) . ?
P1 N2 1.67(3) . ?
P1 N1 1.76(3) . ?
O1 C15 1.52(4) . ?
O2 C21 1.30(5) . ?
N1 C1 1.33(3) . ?
N1 C7 1.40(5) . ?
N2 C9 1.33(3) . ?
N2 C8 1.52(4) . ?
N3 C21 1.25(5) . ?
N3 C16 1.50(4) . ?
N3 H35 0.8600 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.54(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.47(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.43(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.532(12) . ?
C17 C19 1.53(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.37(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C21A 1.46(5) . ?
P1A N1A 1.65(3) . ?
P1A N2A 1.66(3) . ?
P1A O1A 1.69(3) . ?
O1A C15A 1.38(4) . ?
O2A C21A 1.28(5) . ?
N1A C1A 1.41(3) . ?
N1A C7A 1.47(4) . ?
N2A C9A 1.41(4) . ?
N2A C8A 1.50(4) . ?
N3A C21A 1.33(4) . ?
N3A C16A 1.37(4) . ?
N3A H35A 0.8600 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.38(4) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.52(4) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16A C17A 1.47(5) . ?
C16A H16A 0.9800 . ?
C17A C19A 1.41(6) . ?
C17A C18A 1.544(12) . ?
C17A H17A 0.9800 . ?
C18A H18D 0.9609 . ?
C18A H18E 0.9609 . ?
C18A H18F 0.9609 . ?
C19A C20A 1.66(6) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20D 1.0084 . ?
C20A H20E 1.0084 . ?
C20A H20F 1.0065 . ?

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 105.9(15) . . ?
O1 P1 N1 106.3(14) . . ?
N2 P1 N1 93.7(16) . . ?
C15 O1 P1 123(2) . . ?
C1 N1 C7 124(3) . . ?
C1 N1 P1 119(3) . . ?
C7 N1 P1 117(2) . . ?
C9 N2 C8 123(3) . . ?
C9 N2 P1 126(3) . . ?
C8 N2 P1 110(2) . . ?
C21 N3 C16 136(4) . . ?
C21 N3 H35 111.8 . . ?
C16 N3 H35 111.8 . . ?
N1 C1 C2 125(3) . . ?
N1 C1 C6 115(3) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 105(3) . . ?
N1 C7 H7A 110.8 . . ?
C8 C7 H7A 110.8 . . ?
N1 C7 H7B 110.8 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.9 . . ?
N2 C8 C7 113(3) . . ?
N2 C8 H8A 108.9 . . ?
C7 C8 H8A 109.0 . . ?
N2 C8 H8B 108.9 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C10 121(3) . . ?
N2 C9 C14 119(3) . . ?
C10 C9 C14 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 O1 110(3) . . ?
C16 C15 H15A 109.8 . . ?
O1 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 117(3) . . ?
C17 C16 N3 118(3) . . ?
C15 C16 N3 107(2) . . ?
C17 C16 H16 104.6 . . ?
C15 C16 H16 104.5 . . ?
N3 C16 H16 104.6 . . ?
C16 C17 C18 112(3) . . ?
C16 C17 C19 112(3) . . ?
C18 C17 C19 112(3) . . ?
C16 C17 H17 106.9 . . ?
C18 C17 H17 106.9 . . ?
C19 C17 H17 107.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 119(4) . . ?
C20 C19 H19A 107.4 . . ?
C17 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C17 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 O2 114(4) . . ?
N3 C21 C21A 128(5) . . ?
O2 C21 C21A 117(5) . . ?
N1A P1A N2A 93.2(17) . . ?
N1A P1A O1A 103.0(15) . . ?
N2A P1A O1A 92.9(16) . . ?
C15A O1A P1A 120(3) . . ?
C1A N1A C7A 123(3) . . ?
C1A N1A P1A 124(3) . . ?
C7A N1A P1A 112(2) . . ?
C9A N2A C8A 124(3) . . ?
C9A N2A P1A 127(3) . . ?
C8A N2A P1A 108(2) . . ?
C21A N3A C16A 130(4) . . ?
C21A N3A H35A 115.1 . . ?
C16A N3A H35A 115.2 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A N1A 121(3) . . ?
C6A C1A N1A 119(3) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C8A C7A N1A 108(3) . . ?
C8A C7A H7A1 110.3 . . ?
N1A C7A H7A1 110.2 . . ?
C8A C7A H7A2 110.2 . . ?
N1A C7A H7A2 110.2 . . ?
H7A1 C7A H7A2 108.5 . . ?
C7A C8A N2A 113(3) . . ?
C7A C8A H8A1 109.0 . . ?
N2A C8A H8A1 109.0 . . ?
C7A C8A H8A2 108.9 . . ?
N2A C8A H8A2 109.0 . . ?
H8A1 C8A H8A2 107.8 . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A N2A 120(3) . . ?
C14A C9A N2A 120(3) . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C9A C14A H14A 120.0 . . ?
O1A C15A C16A 109(3) . . ?
O1A C15A H15C 109.8 . . ?
C16A C15A H15C 109.8 . . ?
O1A C15A H15D 109.9 . . ?
C16A C15A H15D 109.9 . . ?
H15C C15A H15D 108.3 . . ?
N3A C16A C17A 122(3) . . ?
N3A C16A C15A 106(4) . . ?
C17A C16A C15A 120(4) . . ?
N3A C16A H16A 101.8 . . ?
C17A C16A H16A 101.8 . . ?
C15A C16A H16A 101.7 . . ?
C19A C17A C16A 117(4) . . ?
C19A C17A C18A 89(4) . . ?
C16A C17A C18A 118(5) . . ?
C19A C17A H17A 110.5 . . ?
C16A C17A H17A 110.4 . . ?
C18A C17A H17A 110.6 . . ?
C17A C18A H18D 109.8 . . ?
C17A C18A H18E 109.7 . . ?
H18D C18A H18E 109.4 . . ?
C17A C18A H18F 109.2 . . ?
H18D C18A H18F 109.4 . . ?
H18E C18A H18F 109.4 . . ?
C17A C19A C20A 121(5) . . ?
C17A C19A H19C 107.0 . . ?
C20A C19A H19C 106.8 . . ?
C17A C19A H19D 107.1 . . ?
C20A C19A H19D 107.3 . . ?
H19C C19A H19D 106.8 . . ?
C19A C20A H20D 113.8 . . ?
C19A C20A H20E 113.8 . . ?
H20D C20A H20E 104.9 . . ?
C19A C20A H20F 113.4 . . ?
H20D C20A H20F 105.0 . . ?
H20E C20A H20F 104.9 . . ?
O2A C21A N3A 125(4) . . ?
O2A C21A C21 115(4) . . ?
N3A C21A C21 120(5) . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_N12_POWDER
_audit_block_doi                 10.5517/ccdc.csd.cc1z18bm
_database_code_depnum_ccdc_archive 'CCDC 1818470'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor' 'MSU, Moscow, Russia'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H46 N6 O4 P2'
_chemical_formula_sum            'C32 H46 N6 O4 P2'
_chemical_formula_weight         640.69
_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
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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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

_cell_length_a                   32.0633(18)
_cell_length_b                   17.0210(13)
_cell_length_c                   6.3381(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3459.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1087
_cell_measurement_theta_min      2.576
_cell_measurement_theta_max      37.485

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   none
_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     'no specific habit'
_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             297(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      297(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_detector_type            'Imaging Plate'



_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        7101
_pd_meas_2theta_range_min        4.00
_pd_meas_2theta_range_max        75.00
_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       
'G670 Imaging Plate Guinier Camera Software (Huber, 2002)'
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_reduction        
'G670 Imaging Plate Guinier Camera 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     none
#;
#March-Dollase (1986) texture correction
#;
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'

_pd_proc_ls_prof_R_factor        0.0175
_pd_proc_ls_prof_wR_factor       0.0219
_pd_proc_ls_prof_wR_expected     0.0135

_refine_special_details          
; ?
;

_refine_ls_R_I_factor            0.0631
_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     217
_refine_ls_number_restraints     133
_refine_ls_number_constraints    0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.620

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .002
_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        4.00
_pd_proc_2theta_range_max        75.00
_pd_proc_2theta_range_inc        0.01

_pd_proc_wavelength              1.54059

_pd_block_diffractogram_id       gavr_N12 # 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 0.94360(12) 0.3883(2) 0.4894(7) 0.053(2) Uiso 1 1 d . . .
O1 O 0.9139(2) 0.3130(4) 0.5731(12) 0.058(4) Uiso 1 1 d . . .
O2 O 0.7736(2) 0.2817(4) 0.8987(12) 0.052(4) Uiso 1 1 d . . .
N1 N 0.9094(3) 0.4585(6) 0.3956(15) 0.061(5) Uiso 1 1 d . . .
N2 N 0.9565(3) 0.3613(6) 0.2295(17) 0.066(5) Uiso 1 1 d . . .
N3 N 0.8301(3) 0.3240(5) 0.7102(16) 0.063(5) Uiso 1 1 d . . .
H3 H 0.8445 0.3657 0.6862 0.076 Uiso 1 1 calc . . .
C1 C 0.7981(4) 0.3326(7) 0.8405(19) 0.067(6) Uiso 1 1 d . . .
C2 C 0.8443(4) 0.2527(7) 0.6013(18) 0.062(6) Uiso 1 1 d . . .
C3 C 0.8798(3) 0.2805(7) 0.455(2) 0.072(6) Uiso 1 1 d . . .
H3A H 0.8897 0.2364 0.3718 0.086 Uiso 1 1 calc . . .
H3B H 0.8691 0.3199 0.3583 0.086 Uiso 1 1 calc . . .
C4 C 0.9333(3) 0.4012(6) 0.064(2) 0.066(6) Uiso 1 1 d . . .
H4A H 0.9130 0.3659 0.0023 0.079 Uiso 1 1 calc . . .
H4B H 0.9521 0.4187 -0.0462 0.079 Uiso 1 1 calc . . .
C5 C 0.9113(4) 0.4719(7) 0.1653(19) 0.064(6) Uiso 1 1 d . . .
H5 H 0.8828 0.4751 0.1101 0.077 Uiso 1 1 calc . . .
C6 C 0.9322(3) 0.5519(7) 0.1406(18) 0.067(7) Uiso 1 1 d . . .
H6A H 0.9238 0.5771 0.0101 0.080 Uiso 1 1 calc . . .
H6B H 0.9623 0.5470 0.1426 0.080 Uiso 1 1 calc . . .
C7 C 0.9166(3) 0.5981(6) 0.332(2) 0.064(6) Uiso 1 1 d . . .
H7A H 0.8906 0.6247 0.3001 0.077 Uiso 1 1 calc . . .
H7B H 0.9370 0.6369 0.3756 0.077 Uiso 1 1 calc . . .
C8 C 0.9101(4) 0.5363(7) 0.507(2) 0.059(6) Uiso 1 1 d . . .
H8A H 0.9327 0.5382 0.6082 0.071 Uiso 1 1 calc . . .
H8B H 0.8840 0.5454 0.5799 0.071 Uiso 1 1 calc . . .
C9 C 0.9815(4) 0.2954(7) 0.187(2) 0.070(6) Uiso 1 1 d . . .
C10 C 1.0067(3) 0.2616(7) 0.3472(17) 0.067(7) Uiso 1 1 d . . .
H10 H 1.0071 0.2839 0.4811 0.080 Uiso 1 1 calc . . .
C11 C 1.0308(3) 0.1954(7) 0.306(2) 0.072(7) Uiso 1 1 d . . .
H11 H 1.0459 0.1722 0.4144 0.086 Uiso 1 1 calc . . .
C12 C 1.0326(3) 0.1633(7) 0.102(2) 0.070(6) Uiso 1 1 d . . .
H12 H 1.0500 0.1210 0.0732 0.084 Uiso 1 1 calc . . .
C13 C 1.0077(4) 0.1963(7) -0.0553(19) 0.068(7) Uiso 1 1 d . . .
H13 H 1.0085 0.1753 -0.1907 0.082 Uiso 1 1 calc . . .
C14 C 0.9816(4) 0.2604(7) -0.013(2) 0.073(6) Uiso 1 1 d . . .
H14 H 0.9643 0.2799 -0.1188 0.088 Uiso 1 1 calc . . .
C15 C 0.8604(3) 0.1938(7) 0.765(2) 0.070(6) Uiso 1 1 d . . .
H15A H 0.8822 0.2177 0.8470 0.105 Uiso 1 1 calc . . .
H15B H 0.8712 0.1482 0.6945 0.105 Uiso 1 1 calc . . .
H15C H 0.8379 0.1786 0.8567 0.105 Uiso 1 1 calc . . .
C16 C 0.8093(3) 0.2182(7) 0.464(2) 0.065(6) Uiso 1 1 d . . .
H16A H 0.8002 0.2569 0.3644 0.098 Uiso 1 1 calc . . .
H16B H 0.7863 0.2032 0.5527 0.098 Uiso 1 1 calc . . .
H16C H 0.8195 0.1729 0.3905 0.098 Uiso 1 1 calc . . .
P1A P 0.68670(10) 0.3663(2) 1.4750(7) 0.048(2) Uiso 1 1 d . . .
O1A O 0.7166(2) 0.4459(5) 1.4326(13) 0.058(4) Uiso 1 1 d . . .
O2A O 0.8212(2) 0.4704(5) 0.8544(12) 0.053(4) Uiso 1 1 d . . .
N1A N 0.6891(3) 0.3092(6) 1.2493(16) 0.061(5) Uiso 1 1 d . . .
N2A N 0.6366(3) 0.3986(5) 1.4030(15) 0.064(5) Uiso 1 1 d . . .
N3A N 0.7627(3) 0.4339(5) 1.0410(17) 0.057(5) Uiso 1 1 d . . .
H3A1 H 0.7467 0.3947 1.0690 0.068 Uiso 1 1 calc . . .
C1A C 0.7957(4) 0.4205(6) 0.916(2) 0.067(6) Uiso 1 1 d . . .
C2A C 0.7514(3) 0.5116(7) 1.1353(17) 0.061(8) Uiso 1 1 d . . .
C3A C 0.7109(4) 0.4995(7) 1.259(2) 0.070(7) Uiso 1 1 d . . .
H3A2 H 0.7013 0.5497 1.3131 0.084 Uiso 1 1 calc . . .
H3A3 H 0.6896 0.4791 1.1654 0.084 Uiso 1 1 calc . . .
C4A C 0.6191(3) 0.3643(7) 1.212(2) 0.068(6) Uiso 1 1 d . . .
H4A1 H 0.6082 0.4053 1.1215 0.082 Uiso 1 1 calc . . .
H4A2 H 0.5965 0.3290 1.2482 0.082 Uiso 1 1 calc . . .
C5A C 0.6538(4) 0.3192(6) 1.0989(19) 0.065(6) Uiso 1 1 d . . .
H5A H 0.6633 0.3500 0.9774 0.078 Uiso 1 1 calc . . .
C6A C 0.6432(4) 0.2353(7) 1.026(2) 0.069(6) Uiso 1 1 d . . .
H6A1 H 0.6135 0.2291 1.0030 0.083 Uiso 1 1 calc . . .
H6A2 H 0.6579 0.2221 0.8966 0.083 Uiso 1 1 calc . . .
C7A C 0.6583(4) 0.1845(6) 1.211(2) 0.063(6) Uiso 1 1 d . . .
H7A1 H 0.6390 0.1866 1.3286 0.076 Uiso 1 1 calc . . .
H7A2 H 0.6622 0.1302 1.1688 0.076 Uiso 1 1 calc . . .
C8A C 0.6999(3) 0.2238(7) 1.2663(19) 0.058(6) Uiso 1 1 d . . .
H8A1 H 0.7088 0.2103 1.4079 0.070 Uiso 1 1 calc . . .
H8A2 H 0.7216 0.2094 1.1669 0.070 Uiso 1 1 calc . . .
C9A C 0.6162(3) 0.4592(8) 1.511(2) 0.068(6) Uiso 1 1 d . . .
C10A C 0.6327(4) 0.4902(7) 1.701(2) 0.064(6) Uiso 1 1 d . . .
H10A H 0.6579 0.4713 1.7530 0.077 Uiso 1 1 calc . . .
C11A C 0.6116(4) 0.5485(7) 1.8116(19) 0.070(6) Uiso 1 1 d . . .
H11A H 0.6226 0.5671 1.9379 0.084 Uiso 1 1 calc . . .
C12A C 0.5741(3) 0.5797(6) 1.736(2) 0.068(6) Uiso 1 1 d . . .
H12A H 0.5604 0.6196 1.8078 0.082 Uiso 1 1 calc . . .
C13A C 0.5578(3) 0.5491(7) 1.548(2) 0.069(6) Uiso 1 1 d . . .
H13A H 0.5330 0.5695 1.4949 0.083 Uiso 1 1 calc . . .
C14A C 0.5778(4) 0.4888(6) 1.438(2) 0.073(7) Uiso 1 1 d . . .
H14A H 0.5657 0.4681 1.3168 0.088 Uiso 1 1 calc . . .
C15A C 0.7862(4) 0.5409(7) 1.2811(19) 0.068(6) Uiso 1 1 d . . .
H15D H 0.8113 0.5482 1.2009 0.102 Uiso 1 1 calc . . .
H15E H 0.7910 0.5029 1.3904 0.102 Uiso 1 1 calc . . .
H15F H 0.7781 0.5900 1.3433 0.102 Uiso 1 1 calc . . .
C16A C 0.7418(3) 0.5708(7) 0.959(2) 0.071(6) Uiso 1 1 d . . .
H16D H 0.7665 0.5800 0.8771 0.107 Uiso 1 1 calc . . .
H16E H 0.7325 0.6194 1.0197 0.107 Uiso 1 1 calc . . .
H16F H 0.7203 0.5500 0.8690 0.107 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 1.682(8) . ?
P1 N1 1.727(10) . ?
P1 N2 1.759(11) . ?
O1 C3 1.437(14) . ?
O2 C1 1.226(14) . ?
N1 C5 1.479(15) . ?
N1 C8 1.500(16) . ?
N2 C9 1.404(15) . ?
N2 C4 1.454(16) . ?
N3 C1 1.325(15) . ?
N3 C2 1.468(14) . ?
N3 H3 0.8600 . ?
C1 C1A 1.574(16) . ?
C2 C15 1.533(17) . ?
C2 C16 1.535(16) . ?
C2 C3 1.543(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.535(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(16) . ?
C5 H5 0.9801 . ?
C6 C7 1.531(17) . ?
C6 H6A 0.9701 . ?
C6 H6B 0.9700 . ?
C7 C8 1.539(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9701 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.406(18) . ?
C9 C10 1.417(16) . ?
C10 C11 1.391(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
P1A O1A 1.681(9) . ?
P1A N1A 1.731(11) . ?
P1A N2A 1.758(9) . ?
O1A C3A 1.440(15) . ?
O2A C1A 1.243(14) . ?
N1A C5A 1.489(15) . ?
N1A C8A 1.498(15) . ?
N2A C9A 1.400(15) . ?
N2A C4A 1.454(15) . ?
N3A C1A 1.340(15) . ?
N3A C2A 1.496(15) . ?
N3A H3A1 0.8600 . ?
C2A C3A 1.532(16) . ?
C2A C15A 1.532(16) . ?
C2A C16A 1.537(17) . ?
C3A H3A2 0.9700 . ?
C3A H3A3 0.9700 . ?
C4A C5A 1.531(16) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.540(16) . ?
C5A H5A 0.9799 . ?
C6A C7A 1.538(17) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.533(16) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C14A 1.408(16) . ?
C9A C10A 1.419(19) . ?
C10A C11A 1.389(17) . ?
C10A H10A 0.9301 . ?
C11A C12A 1.400(16) . ?
C11A H11A 0.9301 . ?
C12A C13A 1.400(19) . ?
C12A H12A 0.9301 . ?
C13A C14A 1.396(17) . ?
C13A H13A 0.9301 . ?
C14A H14A 0.9300 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9601 . ?
C16A H16E 0.9600 . ?
C16A H16F 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 N1 106.0(4) . . ?
O1 P1 N2 103.3(5) . . ?
N1 P1 N2 90.4(5) . . ?
C3 O1 P1 124.0(7) . . ?
C5 N1 C8 109.0(9) . . ?
C5 N1 P1 114.9(7) . . ?
C8 N1 P1 116.1(8) . . ?
C9 N2 C4 121.9(10) . . ?
C9 N2 P1 121.4(8) . . ?
C4 N2 P1 115.6(7) . . ?
C1 N3 C2 128.6(9) . . ?
C1 N3 H3 115.7 . . ?
C2 N3 H3 115.7 . . ?
O2 C1 N3 127.3(11) . . ?
O2 C1 C1A 123.3(10) . . ?
N3 C1 C1A 109.5(9) . . ?
N3 C2 C15 109.0(9) . . ?
N3 C2 C16 110.8(9) . . ?
C15 C2 C16 112.3(9) . . ?
N3 C2 C3 105.0(9) . . ?
C15 C2 C3 111.1(9) . . ?
C16 C2 C3 108.4(9) . . ?
O1 C3 C2 111.4(10) . . ?
O1 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
O1 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 107.5(10) . . ?
N2 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
N2 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 C6 104.9(9) . . ?
N1 C5 C4 108.1(9) . . ?
C6 C5 C4 117.1(10) . . ?
N1 C5 H5 108.8 . . ?
C6 C5 H5 108.8 . . ?
C4 C5 H5 108.8 . . ?
C5 C6 C7 103.5(9) . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
C6 C7 C8 105.2(9) . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N1 C8 C7 105.6(10) . . ?
N1 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N1 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C14 120.8(11) . . ?
N2 C9 C10 121.0(11) . . ?
C14 C9 C10 118.3(11) . . ?
C11 C10 C9 120.7(11) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.8(11) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.2(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 120.2(11) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1A P1A N1A 107.2(5) . . ?
O1A P1A N2A 103.2(4) . . ?
N1A P1A N2A 90.1(4) . . ?
C3A O1A P1A 124.1(7) . . ?
C5A N1A C8A 109.4(8) . . ?
C5A N1A P1A 115.5(7) . . ?
C8A N1A P1A 119.7(8) . . ?
C9A N2A C4A 121.4(9) . . ?
C9A N2A P1A 122.0(8) . . ?
C4A N2A P1A 116.3(7) . . ?
C1A N3A C2A 125.3(9) . . ?
C1A N3A H3A1 117.4 . . ?
C2A N3A H3A1 117.4 . . ?
O2A C1A N3A 126.1(10) . . ?
O2A C1A C1 121.4(10) . . ?
N3A C1A C1 112.4(9) . . ?
N3A C2A C3A 106.9(9) . . ?
N3A C2A C15A 110.6(9) . . ?
C3A C2A C15A 110.6(9) . . ?
N3A C2A C16A 109.7(9) . . ?
C3A C2A C16A 107.0(9) . . ?
C15A C2A C16A 111.8(10) . . ?
O1A C3A C2A 111.7(9) . . ?
O1A C3A H3A2 109.3 . . ?
C2A C3A H3A2 109.3 . . ?
O1A C3A H3A3 109.3 . . ?
C2A C3A H3A3 109.3 . . ?
H3A2 C3A H3A3 107.9 . . ?
N2A C4A C5A 108.1(9) . . ?
N2A C4A H4A1 110.1 . . ?
C5A C4A H4A1 110.1 . . ?
N2A C4A H4A2 110.1 . . ?
C5A C4A H4A2 110.1 . . ?
H4A1 C4A H4A2 108.4 . . ?
N1A C5A C4A 108.0(9) . . ?
N1A C5A C6A 104.8(9) . . ?
C4A C5A C6A 116.5(10) . . ?
N1A C5A H5A 109.1 . . ?
C4A C5A H5A 109.1 . . ?
C6A C5A H5A 109.1 . . ?
C7A C6A C5A 102.8(10) . . ?
C7A C6A H6A1 111.2 . . ?
C5A C6A H6A1 111.2 . . ?
C7A C6A H6A2 111.2 . . ?
C5A C6A H6A2 111.2 . . ?
H6A1 C6A H6A2 109.1 . . ?
C8A C7A C6A 101.7(9) . . ?
C8A C7A H7A1 111.4 . . ?
C6A C7A H7A1 111.4 . . ?
C8A C7A H7A2 111.4 . . ?
C6A C7A H7A2 111.4 . . ?
H7A1 C7A H7A2 109.3 . . ?
N1A C8A C7A 101.9(8) . . ?
N1A C8A H8A1 111.4 . . ?
C7A C8A H8A1 111.4 . . ?
N1A C8A H8A2 111.4 . . ?
C7A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
N2A C9A C14A 120.8(12) . . ?
N2A C9A C10A 121.0(10) . . ?
C14A C9A C10A 118.1(11) . . ?
C11A C10A C9A 120.8(11) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C10A C11A C12A 121.1(11) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A H11A 119.5 . . ?
C13A C12A C11A 118.2(11) . . ?
C13A C12A H12A 120.9 . . ?
C11A C12A H12A 120.9 . . ?
C14A C13A C12A 121.7(10) . . ?
C14A C13A H13A 119.1 . . ?
C12A C13A H13A 119.2 . . ?
C13A C14A C9A 120.1(12) . . ?
C13A C14A H14A 119.9 . . ?
C9A C14A H14A 120.0 . . ?
C2A C15A H15D 109.5 . . ?
C2A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C2A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C2A C16A H16D 109.5 . . ?
C2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

_refine_diff_density_max         0.58
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.21
