# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_gavr42
_database_code_depnum_ccdc_archive 'CCDC 2055283'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;Moscow State University (MSU)
Russia
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-12-14 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         'C40 H44 N4 O2 P2'
_chemical_formula_sum            'C40 H44 N4 O2 P2'
_chemical_formula_weight         674.73

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                   9.4156(4)
_cell_length_b                   17.1568(7)
_cell_length_c                   22.3751(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3614.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3865
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      60.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .13
_exptl_absorpt_coefficient_mu    1.404
_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  0.357
_exptl_absorpt_correction_T_max  0.604

_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            20930
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.951
_diffrn_reflns_theta_max         70.949
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6402
_reflns_number_gt                2204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.861
_reflns_Friedel_fraction_full    0.873

_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)] 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       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6402
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   0.614
_refine_ls_restrained_S_all      0.614
_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
P1A P 0.6450(2) 0.73490(9) 0.34174(8) 0.0574(5) Uani 1 1 d . . . . .
O1A O 0.5311(4) 0.6981(2) 0.29562(19) 0.0604(12) Uani 1 1 d . . . . .
N1A N 0.6391(5) 0.6698(3) 0.3996(2) 0.0565(14) Uani 1 1 d . . . . .
N2A N 0.8034(6) 0.7018(3) 0.3206(3) 0.0704(17) Uani 1 1 d . . . . .
C2A C 0.7673(8) 0.6239(4) 0.4077(4) 0.080(2) Uani 1 1 d . . . . .
H2A1 H 0.7435 0.5699 0.4158 0.096 Uiso 1 1 calc R U . . .
H2A2 H 0.8228 0.6440 0.4408 0.096 Uiso 1 1 calc R U . . .
C3A C 0.8502(7) 0.6302(4) 0.3499(4) 0.080(2) Uani 1 1 d . . . . .
H3A H 0.8284 0.5855 0.3243 0.096 Uiso 1 1 calc R U . . .
C4A C 1.0121(8) 0.6388(6) 0.3560(6) 0.157(5) Uani 1 1 d . . . . .
H4A1 H 1.0438 0.6210 0.3950 0.189 Uiso 1 1 calc R U . . .
H4A2 H 1.0608 0.6090 0.3254 0.189 Uiso 1 1 calc R U . . .
C5A C 1.0389(10) 0.7230(7) 0.3486(6) 0.141(4) Uani 1 1 d . . . . .
H5A1 H 1.1310 0.7317 0.3304 0.170 Uiso 1 1 calc R U . . .
H5A2 H 1.0367 0.7492 0.3870 0.170 Uiso 1 1 calc R U . . .
C6A C 0.9233(9) 0.7528(5) 0.3091(4) 0.105(3) Uani 1 1 d . . . . .
H6A1 H 0.8999 0.8064 0.3190 0.126 Uiso 1 1 calc R U . . .
H6A2 H 0.9513 0.7503 0.2674 0.126 Uiso 1 1 calc R U . . .
C7A C 0.5270(9) 0.6666(5) 0.4412(3) 0.064(2) Uani 1 1 d . . . . .
C8A C 0.5370(10) 0.6194(5) 0.4911(4) 0.095(3) Uani 1 1 d . . . . .
H8A H 0.6196 0.5914 0.4985 0.114 Uiso 1 1 calc R U . . .
C9A C 0.4208(16) 0.6142(7) 0.5308(5) 0.142(5) Uani 1 1 d . . . . .
H9A H 0.4244 0.5803 0.5631 0.171 Uiso 1 1 calc R U . . .
C10A C 0.3056(16) 0.6581(8) 0.5218(6) 0.149(6) Uani 1 1 d . . . . .
H10A H 0.2311 0.6554 0.5490 0.179 Uiso 1 1 calc R U . . .
C11A C 0.2943(10) 0.7066(7) 0.4738(6) 0.123(4) Uani 1 1 d . . . . .
H11A H 0.2138 0.7373 0.4686 0.148 Uiso 1 1 calc R U . . .
C12A C 0.4061(9) 0.7098(5) 0.4323(4) 0.089(3) Uani 1 1 d . . . . .
H12A H 0.3982 0.7414 0.3987 0.107 Uiso 1 1 calc R U . . .
C13A C 0.5339(7) 0.6179(4) 0.2792(3) 0.0599(19) Uani 1 1 d . . . . .
H13A H 0.5568 0.5861 0.3137 0.072 Uiso 1 1 calc R U . . .
H13B H 0.6058 0.6092 0.2489 0.072 Uiso 1 1 calc R U . . .
P1B P 0.3344(2) 0.33473(9) 0.35543(8) 0.0609(5) Uani 1 1 d . . . . .
O1B O 0.2845(4) 0.3916(2) 0.30172(18) 0.0601(12) Uani 1 1 d . . . . .
N1B N 0.4851(5) 0.3811(3) 0.3814(2) 0.0572(15) Uani 1 1 d . . . . .
N2B N 0.2428(6) 0.3621(3) 0.4162(3) 0.0652(16) Uani 1 1 d . . . . .
C2B C 0.4751(7) 0.4101(5) 0.4422(3) 0.076(2) Uani 1 1 d . . . . .
H2B1 H 0.5200 0.4608 0.4454 0.091 Uiso 1 1 calc R U . . .
H2B2 H 0.5218 0.3746 0.4696 0.091 Uiso 1 1 calc R U . . .
C3B C 0.3167(8) 0.4161(4) 0.4568(3) 0.075(2) Uani 1 1 d . . . . .
H3B H 0.2840 0.4694 0.4492 0.090 Uiso 1 1 calc R U . . .
C4B C 0.2757(9) 0.3923(5) 0.5198(4) 0.102(3) Uani 1 1 d . . . . .
H4B1 H 0.1930 0.4208 0.5336 0.122 Uiso 1 1 calc R U . . .
H4B2 H 0.3535 0.4005 0.5475 0.122 Uiso 1 1 calc R U . . .
C5B C 0.2429(10) 0.3051(5) 0.5122(4) 0.112(3) Uani 1 1 d . . . . .
H5B1 H 0.3292 0.2743 0.5108 0.134 Uiso 1 1 calc R U . . .
H5B2 H 0.1827 0.2861 0.5442 0.134 Uiso 1 1 calc R U . . .
C6B C 0.1662(9) 0.3039(5) 0.4529(4) 0.095(3) Uani 1 1 d . . . . .
H6B1 H 0.1711 0.2526 0.4348 0.114 Uiso 1 1 calc R U . . .
H6B2 H 0.0673 0.3184 0.4578 0.114 Uiso 1 1 calc R U . . .
C7B C 0.6175(7) 0.3788(4) 0.3529(4) 0.0596(17) Uani 1 1 d . . . . .
C8B C 0.6292(9) 0.3577(4) 0.2934(4) 0.075(2) Uani 1 1 d . . . . .
H8B H 0.5493 0.3419 0.2722 0.090 Uiso 1 1 calc R U . . .
C9B C 0.7601(11) 0.3604(5) 0.2655(4) 0.093(3) Uani 1 1 d . . . . .
H9B H 0.7667 0.3482 0.2251 0.111 Uiso 1 1 calc R U . . .
C10B C 0.8798(11) 0.3805(5) 0.2962(5) 0.108(3) Uani 1 1 d . . . . .
H10B H 0.9672 0.3802 0.2768 0.129 Uiso 1 1 calc R U . . .
C11B C 0.8727(9) 0.4011(5) 0.3551(5) 0.099(3) Uani 1 1 d . . . . .
H11B H 0.9543 0.4157 0.3757 0.119 Uiso 1 1 calc R U . . .
C12B C 0.7407(9) 0.4000(5) 0.3841(4) 0.082(2) Uani 1 1 d . . . . .
H12B H 0.7349 0.4134 0.4243 0.098 Uiso 1 1 calc R U . . .
C13B C 0.2832(7) 0.4741(4) 0.3032(3) 0.0625(19) Uani 1 1 d . . . . .
H13C H 0.3227 0.4922 0.3407 0.075 Uiso 1 1 calc R U . . .
H13D H 0.1862 0.4927 0.3003 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3864(7) 0.5953(3) 0.2547(3) 0.0537(18) Uani 1 1 d . . . . .
H14 H 0.3144 0.6149 0.2825 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3710(7) 0.5065(3) 0.2509(3) 0.0548(18) Uani 1 1 d . . . . .
H15 H 0.4665 0.4843 0.2543 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3557(7) 0.6304(3) 0.1922(3) 0.0532(17) Uani 1 1 d . . . . .
H16 H 0.3724 0.6868 0.1914 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3116(7) 0.4822(4) 0.1895(3) 0.0520(17) Uani 1 1 d . . . . .
H17 H 0.2938 0.4260 0.1869 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2010(7) 0.6109(4) 0.1798(3) 0.0546(17) Uani 1 1 d . . . . .
C19 C 0.0903(8) 0.6615(4) 0.1725(3) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.1063 0.7150 0.1722 0.084 Uiso 1 1 calc R U . . .
C20 C -0.0468(9) 0.6323(6) 0.1658(4) 0.085(2) Uani 1 1 d . . . . .
H20 H -0.1221 0.6665 0.1602 0.102 Uiso 1 1 calc R U . . .
C21 C -0.0720(8) 0.5538(6) 0.1673(4) 0.084(2) Uani 1 1 d . . . . .
H21 H -0.1643 0.5350 0.1639 0.100 Uiso 1 1 calc R U . . .
C22 C 0.0404(8) 0.5025(4) 0.1740(3) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.0236 0.4491 0.1744 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1770(7) 0.5302(4) 0.1800(3) 0.0531(16) Uani 1 1 d . . . . .
C24 C 0.4199(6) 0.5092(4) 0.1446(3) 0.0521(17) Uani 1 1 d . . . . .
C25 C 0.4935(7) 0.4620(5) 0.1051(3) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.4773 0.4086 0.1041 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5929(8) 0.4964(5) 0.0664(4) 0.086(3) Uani 1 1 d . . . . .
H26 H 0.6418 0.4657 0.0390 0.103 Uiso 1 1 calc R U . . .
C27 C 0.6176(8) 0.5744(6) 0.0691(3) 0.084(2) Uani 1 1 d . . . . .
H27 H 0.6840 0.5967 0.0434 0.101 Uiso 1 1 calc R U . . .
C28 C 0.5463(8) 0.6207(5) 0.1089(3) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.5647 0.6739 0.1102 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4469(7) 0.5885(4) 0.1474(3) 0.0572(17) 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
P1A O1A 1.616(4) . ?
P1A N2A 1.665(6) . ?
P1A N1A 1.710(5) . ?
O1A C13A 1.425(7) . ?
N1A C7A 1.408(8) . ?
N1A C2A 1.454(7) . ?
N2A C6A 1.451(8) . ?
N2A C3A 1.459(8) . ?
C2A C3A 1.514(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.538(9) . ?
C3A H3A 0.9800 . ?
C4A C5A 1.476(14) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.493(12) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C12A 1.373(9) . ?
C7A C8A 1.382(10) . ?
C8A C9A 1.412(13) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.335(15) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.363(16) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.405(12) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14 1.543(8) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
P1B O1B 1.618(4) . ?
P1B N2B 1.678(6) . ?
P1B N1B 1.727(5) . ?
O1B C13B 1.414(7) . ?
N1B C7B 1.401(8) . ?
N1B C2B 1.451(8) . ?
N2B C3B 1.471(9) . ?
N2B C6B 1.480(8) . ?
C2B C3B 1.530(9) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.517(10) . ?
C3B H3B 0.9800 . ?
C4B C5B 1.536(12) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.511(11) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C8B 1.385(10) . ?
C7B C12B 1.402(9) . ?
C8B C9B 1.382(10) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.363(12) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.367(12) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.402(10) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C15 1.536(9) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14 C15 1.533(9) . ?
C14 C16 1.551(8) . ?
C14 H14 0.9800 . ?
C15 C17 1.542(8) . ?
C15 H15 0.9800 . ?
C16 C29 1.503(9) . ?
C16 C18 1.520(8) . ?
C16 H16 0.9800 . ?
C17 C24 1.504(8) . ?
C17 C23 1.526(8) . ?
C17 H17 0.9800 . ?
C18 C19 1.366(8) . ?
C18 C23 1.403(8) . ?
C19 C20 1.392(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9300 . ?
C24 C25 1.384(9) . ?
C24 C29 1.385(8) . ?
C25 C26 1.404(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(9) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A N2A 106.2(3) . . ?
O1A P1A N1A 101.9(2) . . ?
N2A P1A N1A 91.2(3) . . ?
C13A O1A P1A 122.0(4) . . ?
C7A N1A C2A 121.3(6) . . ?
C7A N1A P1A 123.4(5) . . ?
C2A N1A P1A 114.9(4) . . ?
C6A N2A C3A 110.6(6) . . ?
C6A N2A P1A 122.7(5) . . ?
C3A N2A P1A 115.5(5) . . ?
N1A C2A C3A 106.4(6) . . ?
N1A C2A H2A1 110.4 . . ?
C3A C2A H2A1 110.4 . . ?
N1A C2A H2A2 110.4 . . ?
C3A C2A H2A2 110.4 . . ?
H2A1 C2A H2A2 108.6 . . ?
N2A C3A C2A 106.8(5) . . ?
N2A C3A C4A 105.0(7) . . ?
C2A C3A C4A 116.2(8) . . ?
N2A C3A H3A 109.5 . . ?
C2A C3A H3A 109.5 . . ?
C4A C3A H3A 109.5 . . ?
C5A C4A C3A 104.6(8) . . ?
C5A C4A H4A1 110.8 . . ?
C3A C4A H4A1 110.8 . . ?
C5A C4A H4A2 110.8 . . ?
C3A C4A H4A2 110.8 . . ?
H4A1 C4A H4A2 108.9 . . ?
C4A C5A C6A 106.1(9) . . ?
C4A C5A H5A1 110.5 . . ?
C6A C5A H5A1 110.5 . . ?
C4A C5A H5A2 110.5 . . ?
C6A C5A H5A2 110.5 . . ?
H5A1 C5A H5A2 108.7 . . ?
N2A C6A C5A 104.8(8) . . ?
N2A C6A H6A1 110.8 . . ?
C5A C6A H6A1 110.8 . . ?
N2A C6A H6A2 110.8 . . ?
C5A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
C12A C7A C8A 119.3(8) . . ?
C12A C7A N1A 120.3(7) . . ?
C8A C7A N1A 120.4(8) . . ?
C7A C8A C9A 119.5(10) . . ?
C7A C8A H8A 120.2 . . ?
C9A C8A H8A 120.2 . . ?
C10A C9A C8A 119.9(13) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 121.7(14) . . ?
C9A C10A H10A 119.1 . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A C12A 119.1(12) . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A H11A 120.5 . . ?
C7A C12A C11A 120.3(10) . . ?
C7A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
O1A C13A C14 108.5(5) . . ?
O1A C13A H13A 110.0 . . ?
C14 C13A H13A 110.0 . . ?
O1A C13A H13B 110.0 . . ?
C14 C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
O1B P1B N2B 106.5(3) . . ?
O1B P1B N1B 102.1(2) . . ?
N2B P1B N1B 91.2(3) . . ?
C13B O1B P1B 126.1(4) . . ?
C7B N1B C2B 119.6(6) . . ?
C7B N1B P1B 124.4(5) . . ?
C2B N1B P1B 114.8(4) . . ?
C3B N2B C6B 108.3(6) . . ?
C3B N2B P1B 115.7(5) . . ?
C6B N2B P1B 120.7(5) . . ?
N1B C2B C3B 106.6(6) . . ?
N1B C2B H2B1 110.4 . . ?
C3B C2B H2B1 110.4 . . ?
N1B C2B H2B2 110.4 . . ?
C3B C2B H2B2 110.4 . . ?
H2B1 C2B H2B2 108.6 . . ?
N2B C3B C4B 106.5(6) . . ?
N2B C3B C2B 106.7(6) . . ?
C4B C3B C2B 115.3(6) . . ?
N2B C3B H3B 109.4 . . ?
C4B C3B H3B 109.4 . . ?
C2B C3B H3B 109.4 . . ?
C3B C4B C5B 102.2(7) . . ?
C3B C4B H4B1 111.3 . . ?
C5B C4B H4B1 111.3 . . ?
C3B C4B H4B2 111.3 . . ?
C5B C4B H4B2 111.3 . . ?
H4B1 C4B H4B2 109.2 . . ?
C6B C5B C4B 101.9(7) . . ?
C6B C5B H5B1 111.4 . . ?
C4B C5B H5B1 111.4 . . ?
C6B C5B H5B2 111.4 . . ?
C4B C5B H5B2 111.4 . . ?
H5B1 C5B H5B2 109.3 . . ?
N2B C6B C5B 104.2(7) . . ?
N2B C6B H6B1 110.9 . . ?
C5B C6B H6B1 110.9 . . ?
N2B C6B H6B2 110.9 . . ?
C5B C6B H6B2 110.9 . . ?
H6B1 C6B H6B2 108.9 . . ?
C8B C7B N1B 121.1(7) . . ?
C8B C7B C12B 118.8(7) . . ?
N1B C7B C12B 120.1(7) . . ?
C9B C8B C7B 119.8(8) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C10B C9B C8B 121.3(9) . . ?
C10B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
C9B C10B C11B 120.7(9) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B C12B 119.1(9) . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B H11B 120.4 . . ?
C11B C12B C7B 120.4(8) . . ?
C11B C12B H12B 119.8 . . ?
C7B C12B H12B 119.8 . . ?
O1B C13B C15 109.9(5) . . ?
O1B C13B H13C 109.7 . . ?
C15 C13B H13C 109.7 . . ?
O1B C13B H13D 109.7 . . ?
C15 C13B H13D 109.7 . . ?
H13C C13B H13D 108.2 . . ?
C15 C14 C13A 110.8(5) . . ?
C15 C14 C16 108.6(5) . . ?
C13A C14 C16 113.0(5) . . ?
C15 C14 H14 108.1 . . ?
C13A C14 H14 108.1 . . ?
C16 C14 H14 108.1 . . ?
C14 C15 C13B 111.7(5) . . ?
C14 C15 C17 110.6(5) . . ?
C13B C15 C17 112.7(5) . . ?
C14 C15 H15 107.2 . . ?
C13B C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C29 C16 C18 108.7(5) . . ?
C29 C16 C14 108.0(5) . . ?
C18 C16 C14 104.9(5) . . ?
C29 C16 H16 111.6 . . ?
C18 C16 H16 111.6 . . ?
C14 C16 H16 111.6 . . ?
C24 C17 C23 107.7(5) . . ?
C24 C17 C15 105.5(5) . . ?
C23 C17 C15 106.2(5) . . ?
C24 C17 H17 112.3 . . ?
C23 C17 H17 112.3 . . ?
C15 C17 H17 112.3 . . ?
C19 C18 C23 120.3(6) . . ?
C19 C18 C16 127.8(6) . . ?
C23 C18 C16 111.8(6) . . ?
C18 C19 C20 119.4(7) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 119.3(6) . . ?
C22 C23 C17 127.1(6) . . ?
C18 C23 C17 113.5(6) . . ?
C25 C24 C29 120.7(6) . . ?
C25 C24 C17 125.9(6) . . ?
C29 C24 C17 113.4(6) . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.0(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.2(7) . . ?
C24 C29 C16 113.3(6) . . ?
C28 C29 C16 127.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A P1A O1A C13A 45.8(5) . . . . ?
N1A P1A O1A C13A -49.0(5) . . . . ?
O1A P1A N1A C7A -75.5(5) . . . . ?
N2A P1A N1A C7A 177.6(5) . . . . ?
O1A P1A N1A C2A 111.9(5) . . . . ?
N2A P1A N1A C2A 5.1(5) . . . . ?
O1A P1A N2A C6A 127.1(6) . . . . ?
N1A P1A N2A C6A -130.1(6) . . . . ?
O1A P1A N2A C3A -92.5(5) . . . . ?
N1A P1A N2A C3A 10.3(5) . . . . ?
C7A N1A C2A C3A 169.7(6) . . . . ?
P1A N1A C2A C3A -17.6(7) . . . . ?
C6A N2A C3A C2A 123.5(7) . . . . ?
P1A N2A C3A C2A -21.6(7) . . . . ?
C6A N2A C3A C4A -0.5(9) . . . . ?
P1A N2A C3A C4A -145.5(6) . . . . ?
N1A C2A C3A N2A 23.1(8) . . . . ?
N1A C2A C3A C4A 139.9(7) . . . . ?
N2A C3A C4A C5A 18.2(12) . . . . ?
C2A C3A C4A C5A -99.5(11) . . . . ?
C3A C4A C5A C6A -29.0(13) . . . . ?
C3A N2A C6A C5A -17.3(9) . . . . ?
P1A N2A C6A C5A 124.8(7) . . . . ?
C4A C5A C6A N2A 28.8(11) . . . . ?
C2A N1A C7A C12A -179.3(6) . . . . ?
P1A N1A C7A C12A 8.6(9) . . . . ?
C2A N1A C7A C8A 0.3(10) . . . . ?
P1A N1A C7A C8A -171.8(5) . . . . ?
C12A C7A C8A C9A 2.5(12) . . . . ?
N1A C7A C8A C9A -177.1(8) . . . . ?
C7A C8A C9A C10A -3.9(17) . . . . ?
C8A C9A C10A C11A 2(2) . . . . ?
C9A C10A C11A C12A 0.9(19) . . . . ?
C8A C7A C12A C11A 0.5(12) . . . . ?
N1A C7A C12A C11A -179.9(7) . . . . ?
C10A C11A C12A C7A -2.2(14) . . . . ?
P1A O1A C13A C14 159.6(4) . . . . ?
N2B P1B O1B C13B 52.6(6) . . . . ?
N1B P1B O1B C13B -42.3(5) . . . . ?
O1B P1B N1B C7B -77.0(5) . . . . ?
N2B P1B N1B C7B 175.8(6) . . . . ?
O1B P1B N1B C2B 115.5(5) . . . . ?
N2B P1B N1B C2B 8.4(5) . . . . ?
O1B P1B N2B C3B -96.1(5) . . . . ?
N1B P1B N2B C3B 6.9(5) . . . . ?
O1B P1B N2B C6B 130.2(6) . . . . ?
N1B P1B N2B C6B -126.7(6) . . . . ?
C7B N1B C2B C3B 172.0(6) . . . . ?
P1B N1B C2B C3B -19.8(7) . . . . ?
C6B N2B C3B C4B -3.4(8) . . . . ?
P1B N2B C3B C4B -142.5(5) . . . . ?
C6B N2B C3B C2B 120.2(6) . . . . ?
P1B N2B C3B C2B -18.8(7) . . . . ?
N1B C2B C3B N2B 23.0(8) . . . . ?
N1B C2B C3B C4B 140.9(7) . . . . ?
N2B C3B C4B C5B 27.0(8) . . . . ?
C2B C3B C4B C5B -91.1(8) . . . . ?
C3B C4B C5B C6B -39.8(8) . . . . ?
C3B N2B C6B C5B -22.1(8) . . . . ?
P1B N2B C6B C5B 114.5(6) . . . . ?
C4B C5B C6B N2B 38.3(8) . . . . ?
C2B N1B C7B C8B -174.5(6) . . . . ?
P1B N1B C7B C8B 18.6(9) . . . . ?
C2B N1B C7B C12B 3.7(9) . . . . ?
P1B N1B C7B C12B -163.2(5) . . . . ?
N1B C7B C8B C9B 176.2(6) . . . . ?
C12B C7B C8B C9B -2.0(10) . . . . ?
C7B C8B C9B C10B 2.6(12) . . . . ?
C8B C9B C10B C11B -2.1(13) . . . . ?
C9B C10B C11B C12B 1.1(13) . . . . ?
C10B C11B C12B C7B -0.6(12) . . . . ?
C8B C7B C12B C11B 1.1(10) . . . . ?
N1B C7B C12B C11B -177.2(7) . . . . ?
P1B O1B C13B C15 124.2(5) . . . . ?
O1A C13A C14 C15 -165.9(5) . . . . ?
O1A C13A C14 C16 72.0(6) . . . . ?
C13A C14 C15 C13B 101.6(6) . . . . ?
C16 C14 C15 C13B -133.8(5) . . . . ?
C13A C14 C15 C17 -132.0(6) . . . . ?
C16 C14 C15 C17 -7.4(8) . . . . ?
O1B C13B C15 C14 -173.6(5) . . . . ?
O1B C13B C15 C17 61.1(7) . . . . ?
C15 C14 C16 C29 -51.8(7) . . . . ?
C13A C14 C16 C29 71.4(6) . . . . ?
C15 C14 C16 C18 64.0(6) . . . . ?
C13A C14 C16 C18 -172.7(5) . . . . ?
C14 C15 C17 C24 61.7(7) . . . . ?
C13B C15 C17 C24 -172.5(5) . . . . ?
C14 C15 C17 C23 -52.4(7) . . . . ?
C13B C15 C17 C23 73.4(6) . . . . ?
C29 C16 C18 C19 -128.4(7) . . . . ?
C14 C16 C18 C19 116.2(7) . . . . ?
C29 C16 C18 C23 55.6(7) . . . . ?
C14 C16 C18 C23 -59.7(6) . . . . ?
C23 C18 C19 C20 0.4(10) . . . . ?
C16 C18 C19 C20 -175.3(6) . . . . ?
C18 C19 C20 C21 1.1(11) . . . . ?
C19 C20 C21 C22 -1.8(12) . . . . ?
C20 C21 C22 C23 1.0(12) . . . . ?
C21 C22 C23 C18 0.4(10) . . . . ?
C21 C22 C23 C17 178.1(6) . . . . ?
C19 C18 C23 C22 -1.1(9) . . . . ?
C16 C18 C23 C22 175.2(5) . . . . ?
C19 C18 C23 C17 -179.1(5) . . . . ?
C16 C18 C23 C17 -2.8(7) . . . . ?
C24 C17 C23 C22 130.1(6) . . . . ?
C15 C17 C23 C22 -117.3(7) . . . . ?
C24 C17 C23 C18 -52.0(7) . . . . ?
C15 C17 C23 C18 60.5(7) . . . . ?
C23 C17 C24 C25 -126.9(7) . . . . ?
C15 C17 C24 C25 120.0(7) . . . . ?
C23 C17 C24 C29 55.8(7) . . . . ?
C15 C17 C24 C29 -57.3(7) . . . . ?
C29 C24 C25 C26 -2.0(10) . . . . ?
C17 C24 C25 C26 -179.1(6) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -0.3(13) . . . . ?
C26 C27 C28 C29 -0.1(12) . . . . ?
C25 C24 C29 C28 1.6(10) . . . . ?
C17 C24 C29 C28 179.1(6) . . . . ?
C25 C24 C29 C16 179.2(6) . . . . ?
C17 C24 C29 C16 -3.4(8) . . . . ?
C27 C28 C29 C24 -0.6(11) . . . . ?
C27 C28 C29 C16 -177.7(7) . . . . ?
C18 C16 C29 C24 -52.7(7) . . . . ?
C14 C16 C29 C24 60.6(7) . . . . ?
C18 C16 C29 C28 124.6(8) . . . . ?
C14 C16 C29 C28 -122.1(7) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_gavr49
_database_code_depnum_ccdc_archive 'CCDC 2056574'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Fe N3 O P'
_chemical_formula_sum            'C40 H40 Fe N3 O P'
_chemical_formula_weight         665.57
_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
Fe Fe 0.2886 0.5448 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 '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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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                   22.3219(13)
_cell_length_b                   18.9753(12)
_cell_length_c                   8.0785(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3421.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    1950
_cell_measurement_theta_min      0.706
_cell_measurement_theta_max      9.999

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.091
_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              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1.0 # parallel to 
# scattering vector 
# in reflection

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

_pd_spec_mounting                
; 
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

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

_pd_char_particle_morphology     prism
_pd_char_colour                  brown # 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             293(1)




# 7. EXPERIMENTAL DATA

_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               
; 
ID22 beam line, ESRF, Grenoble, France
;

_diffrn_ambient_temperature      293(1)
_diffrn_source                   'ID22 bending magnet at ESRF'
_diffrn_source_target            ?
_diffrn_source_type              'synchrotron radiation'
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_detector                 ?
_diffrn_detector_type            'scintillation counter'
_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           synchrotron
_diffrn_radiation_wavelength     0.354345(4)
_diffrn_radiation_monochromator  'Si 111 double crystal'

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

_pd_meas_number_of_points        9351
_pd_meas_2theta_range_min        1.300
_pd_meas_2theta_range_max        20.000
_pd_meas_2theta_range_inc        0.002

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

_computing_data_collection       'local program'
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_structure_solution    MRIA
_computing_structure_refinement  MRIA
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-97 and MRIA'


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

# 8. REFINEMENT DATA

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

_pd_proc_ls_special_details      
;
Anisotropic line broadening has been taken into account (Popa, 1998)
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none

_pd_proc_ls_prof_R_factor        0.0327
_pd_proc_ls_prof_wR_factor       0.0461
_pd_proc_ls_prof_wR_expected     0.0165

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0923
_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     211
_refine_ls_number_restraints     175
_refine_ls_number_constraints    0
# The following item is the same as CHI, the square root of 'CHI squared = 6.034'
_refine_ls_goodness_of_fit_all   2.798

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# 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        1.300
_pd_proc_2theta_range_max        20.000
_pd_proc_2theta_range_inc        0.002

_pd_proc_wavelength              0.354345(4)

_pd_block_diffractogram_id       Gavr49_pattern # 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   ?
_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 0.67520(12) 0.12510(15) 0.6516(4) 0.0460(13) Uiso 1 1 d . . .
O1 O 0.7030(2) 0.2034(3) 0.6602(7) 0.049(3) Uiso 1 1 d . . .
N1 N 0.5991(3) 0.1393(4) 0.6152(10) 0.053(3) Uiso 1 1 d . . .
N2 N 0.6842(3) 0.0949(3) 0.4590(10) 0.059(3) Uiso 1 1 d . . .
C2 C 0.5772(4) 0.1094(4) 0.4575(12) 0.058(4) Uiso 1 1 d . . .
H2A H 0.5459 0.1387 0.4106 0.070 Uiso 1 1 calc . . .
H2B H 0.5617 0.0622 0.4738 0.070 Uiso 1 1 calc . . .
C3 C 0.6322(4) 0.1083(4) 0.3456(13) 0.056(4) Uiso 1 1 d . . .
H3 H 0.6369 0.1536 0.2890 0.067 Uiso 1 1 calc . . .
C4 C 0.6348(4) 0.0477(5) 0.2216(12) 0.061(4) Uiso 1 1 d . . .
H4A H 0.5949 0.0312 0.1943 0.073 Uiso 1 1 calc . . .
H4B H 0.6549 0.0621 0.1206 0.073 Uiso 1 1 calc . . .
C5 C 0.6697(4) -0.0083(5) 0.3092(13) 0.055(4) Uiso 1 1 d . . .
H5A H 0.6438 -0.0355 0.3814 0.066 Uiso 1 1 calc . . .
H5B H 0.6882 -0.0401 0.2301 0.066 Uiso 1 1 calc . . .
C6 C 0.7154(4) 0.0285(4) 0.4054(12) 0.057(4) Uiso 1 1 d . . .
H6A H 0.7503 0.0390 0.3381 0.069 Uiso 1 1 calc . . .
H6B H 0.7278 0.0007 0.5003 0.069 Uiso 1 1 calc . . .
C7 C 0.5621(4) 0.1653(5) 0.7374(13) 0.060(4) Uiso 1 1 d . . .
C8 C 0.4998(4) 0.1604(5) 0.7289(13) 0.054(4) Uiso 1 1 d . . .
H8 H 0.4818 0.1399 0.6369 0.065 Uiso 1 1 calc . . .
C9 C 0.4643(4) 0.1862(5) 0.8587(12) 0.053(4) Uiso 1 1 d . . .
H9 H 0.4229 0.1818 0.8524 0.063 Uiso 1 1 calc . . .
C10 C 0.4893(4) 0.2178(4) 0.9944(13) 0.055(4) Uiso 1 1 d . . .
H10 H 0.4652 0.2352 1.0789 0.066 Uiso 1 1 calc . . .
C11 C 0.5501(4) 0.2234(4) 1.0039(13) 0.059(4) Uiso 1 1 d . . .
H11 H 0.5677 0.2462 1.0935 0.071 Uiso 1 1 calc . . .
C12 C 0.5850(4) 0.1956(4) 0.8818(13) 0.061(4) Uiso 1 1 d . . .
H12 H 0.6264 0.1968 0.8954 0.073 Uiso 1 1 calc . . .
C13 C 0.6877(4) 0.2595(5) 0.5453(12) 0.057(4) Uiso 1 1 d . . .
H13A H 0.6478 0.2771 0.5686 0.068 Uiso 1 1 calc . . .
H13B H 0.6885 0.2419 0.4326 0.068 Uiso 1 1 calc . . .
C14 C 0.7320(4) 0.3163(4) 0.5655(11) 0.054(4) Uiso 1 1 d . . .
H14 H 0.7297 0.3327 0.6804 0.065 Uiso 1 1 calc . . .
C15 C 0.7204(4) 0.3808(4) 0.4518(11) 0.055(4) Uiso 1 1 d . . .
H15 H 0.6882 0.3671 0.3758 0.066 Uiso 1 1 calc . . .
C16 C 0.7981(4) 0.2892(4) 0.5343(12) 0.057(4) Uiso 1 1 d . . .
H16 H 0.8077 0.2487 0.6048 0.068 Uiso 1 1 calc . . .
C17 C 0.7768(4) 0.3955(4) 0.3427(12) 0.059(4) Uiso 1 1 d . . .
H17 H 0.7706 0.4355 0.2678 0.070 Uiso 1 1 calc . . .
C18 C 0.7997(4) 0.2699(4) 0.3551(13) 0.053(4) Uiso 1 1 d . . .
C19 C 0.8090(4) 0.2041(5) 0.2878(13) 0.056(4) Uiso 1 1 d . . .
H19 H 0.8168 0.1657 0.3560 0.067 Uiso 1 1 calc . . .
C20 C 0.8067(4) 0.1956(5) 0.1182(13) 0.059(4) Uiso 1 1 d . . .
H20 H 0.8145 0.1515 0.0726 0.071 Uiso 1 1 calc . . .
C21 C 0.7930(4) 0.2512(5) 0.0156(14) 0.060(4) Uiso 1 1 d . . .
H21 H 0.7871 0.2433 -0.0968 0.072 Uiso 1 1 calc . . .
C22 C 0.7878(4) 0.3194(5) 0.0788(12) 0.062(4) Uiso 1 1 d . . .
H22 H 0.7831 0.3579 0.0087 0.074 Uiso 1 1 calc . . .
C23 C 0.7898(4) 0.3281(5) 0.2494(13) 0.057(4) Uiso 1 1 d . . .
C24 C 0.8280(4) 0.4086(4) 0.4632(12) 0.056(4) Uiso 1 1 d . . .
C25 C 0.8632(4) 0.4690(4) 0.4759(13) 0.054(4) Uiso 1 1 d . . .
H25 H 0.8558 0.5075 0.4078 0.065 Uiso 1 1 calc . . .
C26 C 0.9098(4) 0.4713(5) 0.5920(13) 0.058(4) Uiso 1 1 d . . .
H26 H 0.9328 0.5120 0.6029 0.070 Uiso 1 1 calc . . .
C27 C 0.9216(4) 0.4139(5) 0.6895(12) 0.060(4) Uiso 1 1 d . . .
H27 H 0.9545 0.4144 0.7603 0.072 Uiso 1 1 calc . . .
C28 C 0.8849(4) 0.3550(5) 0.6832(13) 0.061(4) Uiso 1 1 d . . .
H28 H 0.8908 0.3182 0.7576 0.073 Uiso 1 1 calc . . .
C29 C 0.8398(4) 0.3508(5) 0.5675(12) 0.058(4) Uiso 1 1 d . . .
C30 C 0.6998(4) 0.4472(4) 0.5372(12) 0.058(4) Uiso 1 1 d . . .
H30A H 0.7289 0.4624 0.6189 0.070 Uiso 1 1 calc . . .
H30B H 0.6938 0.4849 0.4578 0.070 Uiso 1 1 calc . . .
N3 N 0.6447(3) 0.4284(4) 0.6144(10) 0.059(3) Uiso 1 1 d . . .
C31 C 0.6015(4) 0.4702(5) 0.5959(13) 0.058(4) Uiso 1 1 d . . .
H31 H 0.6085 0.5130 0.5434 0.070 Uiso 1 1 calc . . .
C32 C 0.5411(4) 0.4546(4) 0.6530(12) 0.054(4) Uiso 1 1 d . . .
C33 C 0.4895(4) 0.4927(5) 0.6073(12) 0.057(4) Uiso 1 1 d . . .
H33 H 0.4888 0.5322 0.5391 0.069 Uiso 1 1 calc . . .
C34 C 0.4387(4) 0.4610(5) 0.6823(12) 0.055(4) Uiso 1 1 d . . .
H34 H 0.3993 0.4763 0.6719 0.066 Uiso 1 1 calc . . .
C35 C 0.4581(4) 0.4026(5) 0.7752(11) 0.058(4) Uiso 1 1 d . . .
H35 H 0.4339 0.3721 0.8354 0.070 Uiso 1 1 calc . . .
C36 C 0.5208(4) 0.3986(5) 0.7606(12) 0.057(4) Uiso 1 1 d . . .
H36 H 0.5452 0.3654 0.8118 0.068 Uiso 1 1 calc . . .
Fe1 Fe 0.48240(6) 0.39130(7) 0.53170(19) 0.0441(6) Uiso 1 1 d . . .
C37 C 0.5276(4) 0.3559(5) 0.3218(11) 0.054(4) Uiso 1 1 d . . .
H37 H 0.5659 0.3679 0.2860 0.065 Uiso 1 1 calc . . .
C38 C 0.5139(4) 0.3001(5) 0.4269(11) 0.059(4) Uiso 1 1 d . . .
H38 H 0.5413 0.2690 0.4737 0.071 Uiso 1 1 calc . . .
C39 C 0.4499(4) 0.2988(4) 0.4506(12) 0.055(4) Uiso 1 1 d . . .
H39 H 0.4282 0.2669 0.5140 0.066 Uiso 1 1 calc . . .
C40 C 0.4259(4) 0.3583(5) 0.3541(12) 0.060(4) Uiso 1 1 d . . .
H40 H 0.3858 0.3711 0.3458 0.072 Uiso 1 1 calc . . .
C41 C 0.4739(4) 0.3918(5) 0.2777(11) 0.057(4) Uiso 1 1 d . . .
H41 H 0.4713 0.4311 0.2093 0.068 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 1.612(6) . ?
P1 N2 1.670(8) . ?
P1 N1 1.745(7) . ?
O1 C13 1.453(11) . ?
N1 C7 1.379(12) . ?
N1 C2 1.478(12) . ?
N2 C3 1.500(12) . ?
N2 C6 1.503(11) . ?
C2 C3 1.525(13) . ?
C2 H2A 0.9701 . ?
C2 H2B 0.9701 . ?
C3 C4 1.527(13) . ?
C3 H3 0.9798 . ?
C4 C5 1.496(13) . ?
C4 H4A 0.9697 . ?
C4 H4B 0.9700 . ?
C5 C6 1.461(13) . ?
C5 H5A 0.9699 . ?
C5 H5B 0.9695 . ?
C6 H6A 0.9695 . ?
C6 H6B 0.9702 . ?
C7 C8 1.395(13) . ?
C7 C12 1.397(14) . ?
C8 C9 1.403(13) . ?
C8 H8 0.9302 . ?
C9 C10 1.368(13) . ?
C9 H9 0.9301 . ?
C10 C11 1.364(12) . ?
C10 H10 0.9301 . ?
C11 C12 1.363(14) . ?
C11 H11 0.9298 . ?
C12 H12 0.9301 . ?
C13 C14 1.472(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9701 . ?
C14 C15 1.552(12) . ?
C14 C16 1.583(12) . ?
C14 H14 0.9799 . ?
C15 C30 1.508(12) . ?
C15 C17 1.562(13) . ?
C15 H15 0.9802 . ?
C16 C18 1.493(14) . ?
C16 C29 1.518(12) . ?
C16 H16 0.9801 . ?
C17 C23 1.512(13) . ?
C17 C24 1.522(13) . ?
C17 H17 0.9799 . ?
C18 C19 1.378(13) . ?
C18 C23 1.414(13) . ?
C19 C20 1.380(14) . ?
C19 H19 0.9295 . ?
C20 C21 1.377(14) . ?
C20 H20 0.9295 . ?
C21 C22 1.396(13) . ?
C21 H21 0.9301 . ?
C22 C23 1.389(14) . ?
C22 H22 0.9303 . ?
C24 C25 1.393(12) . ?
C24 C29 1.409(13) . ?
C25 C26 1.401(14) . ?
C25 H25 0.9297 . ?
C26 C27 1.370(13) . ?
C26 H26 0.9294 . ?
C27 C28 1.387(12) . ?
C27 H27 0.9299 . ?
C28 C29 1.376(13) . ?
C28 H28 0.9303 . ?
C30 N3 1.424(11) . ?
C30 H30A 0.9702 . ?
C30 H30B 0.9702 . ?
N3 C31 1.258(11) . ?
C31 C32 1.456(13) . ?
C31 H31 0.9299 . ?
C32 C33 1.409(13) . ?
C32 C36 1.445(13) . ?
C32 Fe1 2.029(9) . ?
C33 C34 1.419(13) . ?
C33 Fe1 2.025(9) . ?
C33 H33 0.9302 . ?
C34 C35 1.407(13) . ?
C34 Fe1 2.045(9) . ?
C34 H34 0.9301 . ?
C35 C36 1.406(12) . ?
C35 Fe1 2.052(9) . ?
C35 H35 0.9304 . ?
C36 Fe1 2.043(10) . ?
C36 H36 0.9302 . ?
Fe1 C39 2.009(9) . ?
Fe1 C40 2.010(9) . ?
Fe1 C38 2.051(9) . ?
Fe1 C41 2.060(9) . ?
Fe1 C37 2.084(9) . ?
C37 C38 1.391(13) . ?
C37 C41 1.424(12) . ?
C37 H37 0.9301 . ?
C38 C39 1.441(13) . ?
C38 H38 0.9301 . ?
C39 C40 1.472(13) . ?
C39 H39 0.9304 . ?
C40 C41 1.390(12) . ?
C40 H40 0.9306 . ?
C41 H41 0.9305 . ?

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 108.0(4) . . ?
O1 P1 N1 103.9(3) . . ?
N2 P1 N1 90.8(4) . . ?
C13 O1 P1 123.9(5) . . ?
C7 N1 C2 123.8(7) . . ?
C7 N1 P1 121.2(7) . . ?
C2 N1 P1 114.1(6) . . ?
C3 N2 C6 109.0(7) . . ?
C3 N2 P1 114.7(6) . . ?
C6 N2 P1 127.7(6) . . ?
N1 C2 C3 104.5(7) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.8 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N2 C3 C2 105.3(8) . . ?
N2 C3 C4 104.1(7) . . ?
C2 C3 C4 115.5(7) . . ?
N2 C3 H3 110.6 . . ?
C2 C3 H3 110.5 . . ?
C4 C3 H3 110.5 . . ?
C5 C4 C3 104.2(8) . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
C6 C5 C4 106.0(7) . . ?
C6 C5 H5A 110.5 . . ?
C4 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C5 C6 N2 103.3(7) . . ?
C5 C6 H6A 111.1 . . ?
N2 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
N2 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
N1 C7 C8 122.6(9) . . ?
N1 C7 C12 121.7(8) . . ?
C8 C7 C12 115.7(9) . . ?
C7 C8 C9 120.2(9) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.4(9) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 123.7(9) . . ?
C11 C12 H12 118.2 . . ?
C7 C12 H12 118.2 . . ?
O1 C13 C14 107.9(7) . . ?
O1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 C15 113.6(7) . . ?
C13 C14 C16 111.8(7) . . ?
C15 C14 C16 108.5(7) . . ?
C13 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C30 C15 C14 116.0(8) . . ?
C30 C15 C17 110.8(7) . . ?
C14 C15 C17 109.9(7) . . ?
C30 C15 H15 106.5 . . ?
C14 C15 H15 106.5 . . ?
C17 C15 H15 106.5 . . ?
C18 C16 C29 110.2(8) . . ?
C18 C16 C14 104.9(7) . . ?
C29 C16 C14 107.1(7) . . ?
C18 C16 H16 111.5 . . ?
C29 C16 H16 111.5 . . ?
C14 C16 H16 111.5 . . ?
C23 C17 C24 108.2(7) . . ?
C23 C17 C15 106.6(7) . . ?
C24 C17 C15 105.9(8) . . ?
C23 C17 H17 112.0 . . ?
C24 C17 H17 111.9 . . ?
C15 C17 H17 112.0 . . ?
C19 C18 C23 119.5(9) . . ?
C19 C18 C16 127.5(8) . . ?
C23 C18 C16 113.0(8) . . ?
C18 C19 C20 119.5(9) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 121.1(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.6(10) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.1(9) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C18 120.8(9) . . ?
C22 C23 C17 126.1(8) . . ?
C18 C23 C17 112.9(9) . . ?
C25 C24 C29 119.4(8) . . ?
C25 C24 C17 127.3(8) . . ?
C29 C24 C17 113.3(7) . . ?
C24 C25 C26 119.6(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.4(8) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C24 119.9(8) . . ?
C28 C29 C16 127.8(8) . . ?
C24 C29 C16 112.3(8) . . ?
N3 C30 C15 104.8(7) . . ?
N3 C30 H30A 110.8 . . ?
C15 C30 H30A 110.8 . . ?
N3 C30 H30B 110.8 . . ?
C15 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C31 N3 C30 116.9(8) . . ?
N3 C31 C32 123.0(8) . . ?
N3 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C36 106.2(8) . . ?
C33 C32 C31 124.7(8) . . ?
C36 C32 C31 129.1(8) . . ?
C33 C32 Fe1 69.5(5) . . ?
C36 C32 Fe1 69.7(5) . . ?
C31 C32 Fe1 124.4(7) . . ?
C32 C33 C34 108.9(8) . . ?
C32 C33 Fe1 69.8(5) . . ?
C34 C33 Fe1 70.4(5) . . ?
C32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
Fe1 C33 H33 125.8 . . ?
C35 C34 C33 108.4(8) . . ?
C35 C34 Fe1 70.2(5) . . ?
C33 C34 Fe1 68.8(5) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Fe1 C34 H34 126.7 . . ?
C36 C35 C34 107.7(8) . . ?
C36 C35 Fe1 69.6(5) . . ?
C34 C35 Fe1 69.7(5) . . ?
C36 C35 H35 126.2 . . ?
C34 C35 H35 126.1 . . ?
Fe1 C35 H35 126.2 . . ?
C35 C36 C32 108.8(8) . . ?
C35 C36 Fe1 70.2(5) . . ?
C32 C36 Fe1 68.7(5) . . ?
C35 C36 H36 125.6 . . ?
C32 C36 H36 125.6 . . ?
Fe1 C36 H36 127.0 . . ?
C39 Fe1 C40 43.0(4) . . ?
C39 Fe1 C33 163.1(4) . . ?
C40 Fe1 C33 124.1(4) . . ?
C39 Fe1 C32 155.2(4) . . ?
C40 Fe1 C32 159.1(4) . . ?
C33 Fe1 C32 40.7(4) . . ?
C39 Fe1 C36 120.4(4) . . ?
C40 Fe1 C36 158.5(4) . . ?
C33 Fe1 C36 68.3(4) . . ?
C32 Fe1 C36 41.6(4) . . ?
C39 Fe1 C34 125.9(4) . . ?
C40 Fe1 C34 109.1(4) . . ?
C33 Fe1 C34 40.8(4) . . ?
C32 Fe1 C34 68.8(4) . . ?
C36 Fe1 C34 67.5(4) . . ?
C39 Fe1 C38 41.6(4) . . ?
C40 Fe1 C38 70.0(4) . . ?
C33 Fe1 C38 154.1(4) . . ?
C32 Fe1 C38 118.5(4) . . ?
C36 Fe1 C38 106.7(4) . . ?
C34 Fe1 C38 162.8(4) . . ?
C39 Fe1 C35 108.0(4) . . ?
C40 Fe1 C35 123.4(4) . . ?
C33 Fe1 C35 68.4(4) . . ?
C32 Fe1 C35 69.3(4) . . ?
C36 Fe1 C35 40.2(4) . . ?
C34 Fe1 C35 40.2(4) . . ?
C38 Fe1 C35 125.1(4) . . ?
C39 Fe1 C41 69.3(4) . . ?
C40 Fe1 C41 39.9(4) . . ?
C33 Fe1 C41 107.7(4) . . ?
C32 Fe1 C41 122.5(4) . . ?
C36 Fe1 C41 160.0(3) . . ?
C34 Fe1 C41 123.1(4) . . ?
C38 Fe1 C41 67.9(4) . . ?
C35 Fe1 C41 158.4(4) . . ?
C39 Fe1 C37 68.2(4) . . ?
C40 Fe1 C37 67.8(4) . . ?
C33 Fe1 C37 120.9(4) . . ?
C32 Fe1 C37 105.7(4) . . ?
C36 Fe1 C37 123.7(3) . . ?
C34 Fe1 C37 157.4(4) . . ?
C38 Fe1 C37 39.3(4) . . ?
C35 Fe1 C37 160.3(4) . . ?
C41 Fe1 C37 40.2(3) . . ?
C38 C37 C41 109.4(8) . . ?
C38 C37 Fe1 69.1(5) . . ?
C41 C37 Fe1 69.0(5) . . ?
C38 C37 H37 125.3 . . ?
C41 C37 H37 125.3 . . ?
Fe1 C37 H37 128.3 . . ?
C37 C38 C39 108.2(8) . . ?
C37 C38 Fe1 71.6(5) . . ?
C39 C38 Fe1 67.7(5) . . ?
C37 C38 H38 125.9 . . ?
C39 C38 H38 125.9 . . ?
Fe1 C38 H38 126.4 . . ?
C38 C39 C40 106.1(7) . . ?
C38 C39 Fe1 70.8(5) . . ?
C40 C39 Fe1 68.6(5) . . ?
C38 C39 H39 127.0 . . ?
C40 C39 H39 127.0 . . ?
Fe1 C39 H39 125.3 . . ?
C41 C40 C39 107.8(7) . . ?
C41 C40 Fe1 72.0(5) . . ?
C39 C40 Fe1 68.5(5) . . ?
C41 C40 H40 126.1 . . ?
C39 C40 H40 126.1 . . ?
Fe1 C40 H40 125.0 . . ?
C40 C41 C37 108.6(8) . . ?
C40 C41 Fe1 68.1(5) . . ?
C37 C41 Fe1 70.8(5) . . ?
C40 C41 H41 125.7 . . ?
C37 C41 H41 125.7 . . ?
Fe1 C41 H41 127.0 . . ?

_refine_diff_density_max         0.38
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.14
####################################################################### 
# 
# 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_gavr48
_database_code_depnum_ccdc_archive 'CCDC 2056573'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_gavr48              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01451 Ang.
RESPONSE: This crystal structure has been determined and refined versus synchrotron powder diffraction data.
;
# Added during the CSD deposition process: Saturday 16 January 2021 09:57 AM
# end Validation Reply Form


_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H35 N2 O P S'
_chemical_formula_sum            'C35 H35 N2 O P S'
_chemical_formula_weight         562.68
_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 0.023 0.022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.030 0.030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.000 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.000 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   12.6231(12)
_cell_length_b                   11.4030(10)
_cell_length_c                   10.4537(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.968(12)
_cell_angle_gamma                90.00
_cell_volume                     1496.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    1567
_cell_measurement_theta_min      0.656
_cell_measurement_theta_max      9.998

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    0.045
_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              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1.0 # parallel to 
# scattering vector 
# in reflection

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

_pd_spec_mounting                
; 
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

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

_pd_char_particle_morphology     needle
_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             293(1)




# 7. EXPERIMENTAL DATA

_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               
; 
ID22 beam line, ESRF, Grenoble, France
;

_diffrn_ambient_temperature      293(1)
_diffrn_source                   'ID22 bending magnet at ESRF'
_diffrn_source_target            ?
_diffrn_source_type              'synchrotron radiation'
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_detector                 ?
_diffrn_detector_type            'scintillation counter'
_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           synchrotron
_diffrn_radiation_wavelength     0.354345(4)
_diffrn_radiation_monochromator  'Si 111 double crystal'

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

_pd_meas_number_of_points        9351
_pd_meas_2theta_range_min        1.300
_pd_meas_2theta_range_max        20.000
_pd_meas_2theta_range_inc        0.002

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

_computing_data_collection       'local program'
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_structure_solution    MRIA
_computing_structure_refinement  MRIA
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-97 and MRIA'


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

# 8. REFINEMENT DATA

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

_pd_proc_ls_special_details      
;
Anisotropic line broadening has been taken into account (Popa, 1998)
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     
;
March-Dollase texture correction,
direction of preferred orientation 
Texture parameter r = 1.083(3).
;

_pd_proc_ls_prof_R_factor        0.0313
_pd_proc_ls_prof_wR_factor       0.0409
_pd_proc_ls_prof_wR_expected     0.0166

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0897
_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     191
_refine_ls_number_restraints     135
_refine_ls_number_constraints    0
# The following item is the same as CHI, the square root of 'CHI squared = 6.034'
_refine_ls_goodness_of_fit_all   2.455

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# 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        1.300
_pd_proc_2theta_range_max        20.000
_pd_proc_2theta_range_inc        0.002

_pd_proc_wavelength              0.354345(4)

_pd_block_diffractogram_id       Gavr48_pattern # 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   ?
_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 0.7819(2) 0.2772(3) 0.2047(3) 0.0470(13) Uiso 1 1 d . . .
O1 O 0.6735(5) 0.3532(6) 0.1744(6) 0.055(3) Uiso 1 1 d . . .
N1 N 0.8115(6) 0.3017(8) 0.3681(7) 0.057(3) Uiso 1 1 d . . .
N2 N 0.7344(6) 0.1463(7) 0.2348(7) 0.053(3) Uiso 1 1 d . . .
C2 C 0.7903(7) 0.2080(10) 0.4537(9) 0.061(4) Uiso 1 1 d . . .
H2A H 0.7434 0.2349 0.5155 0.073 Uiso 1 1 calc . . .
H2B H 0.8562 0.1807 0.5003 0.073 Uiso 1 1 calc . . .
C3 C 0.7386(7) 0.1111(10) 0.3737(9) 0.059(5) Uiso 1 1 d . . .
H3 H 0.6666 0.0964 0.3973 0.071 Uiso 1 1 calc . . .
C4 C 0.8019(8) -0.0038(10) 0.3748(10) 0.054(4) Uiso 1 1 d . . .
H4A H 0.8774 0.0108 0.3961 0.065 Uiso 1 1 calc . . .
H4B H 0.7780 -0.0583 0.4369 0.065 Uiso 1 1 calc . . .
C5 C 0.7807(7) -0.0507(10) 0.2427(10) 0.057(5) Uiso 1 1 d . . .
H5A H 0.8455 -0.0842 0.2158 0.068 Uiso 1 1 calc . . .
H5B H 0.7275 -0.1122 0.2410 0.068 Uiso 1 1 calc . . .
C6 C 0.7432(7) 0.0422(10) 0.1557(9) 0.062(5) Uiso 1 1 d . . .
H6A H 0.6744 0.0221 0.1108 0.074 Uiso 1 1 calc . . .
H6B H 0.7931 0.0556 0.0927 0.074 Uiso 1 1 calc . . .
C7 C 0.8511(8) 0.4126(10) 0.4139(10) 0.060(5) Uiso 1 1 d . . .
C8 C 0.8659(8) 0.4426(10) 0.5425(10) 0.063(5) Uiso 1 1 d . . .
H8 H 0.8504 0.3877 0.6037 0.076 Uiso 1 1 calc . . .
C9 C 0.9032(7) 0.5523(10) 0.5831(9) 0.061(5) Uiso 1 1 d . . .
H9 H 0.9113 0.5705 0.6703 0.073 Uiso 1 1 calc . . .
C10 C 0.9279(7) 0.6330(10) 0.4957(9) 0.064(5) Uiso 1 1 d . . .
H10 H 0.9558 0.7052 0.5232 0.077 Uiso 1 1 calc . . .
C11 C 0.9117(8) 0.6081(10) 0.3674(10) 0.065(5) Uiso 1 1 d . . .
H11 H 0.9242 0.6652 0.3072 0.078 Uiso 1 1 calc . . .
C12 C 0.8769(7) 0.4987(10) 0.3271(10) 0.059(5) Uiso 1 1 d . . .
H12 H 0.8703 0.4815 0.2397 0.071 Uiso 1 1 calc . . .
C13 C 0.5995(8) 0.3674(9) 0.2639(10) 0.058(5) Uiso 1 1 d . . .
H13A H 0.6372 0.3861 0.3470 0.070 Uiso 1 1 calc . . .
H13B H 0.5624 0.2938 0.2725 0.070 Uiso 1 1 calc . . .
C14 C 0.5201(7) 0.4608(10) 0.2280(9) 0.055(5) Uiso 1 1 d . . .
H14 H 0.4730 0.4303 0.1552 0.066 Uiso 1 1 calc . . .
C30 C 0.5411(7) 0.5961(10) 0.0380(9) 0.059(5) Uiso 1 1 d . . .
H30A H 0.4651 0.6092 0.0195 0.071 Uiso 1 1 calc . . .
H30B H 0.5592 0.5261 -0.0078 0.071 Uiso 1 1 calc . . .
C15 C 0.5674(7) 0.5767(9) 0.1813(9) 0.054(4) Uiso 1 1 d . . .
H15 H 0.6451 0.5716 0.1986 0.065 Uiso 1 1 calc . . .
C16 C 0.4474(8) 0.4877(10) 0.3372(9) 0.060(5) Uiso 1 1 d . . .
H16 H 0.4153 0.4159 0.3675 0.072 Uiso 1 1 calc . . .
C17 C 0.5290(7) 0.6809(10) 0.2641(9) 0.057(4) Uiso 1 1 d . . .
H17 H 0.5583 0.7564 0.2401 0.068 Uiso 1 1 calc . . .
C18 C 0.5165(8) 0.5460(10) 0.4424(9) 0.058(5) Uiso 1 1 d . . .
C19 C 0.5396(8) 0.5073(10) 0.5671(9) 0.061(5) Uiso 1 1 d . . .
H19 H 0.5094 0.4382 0.5935 0.073 Uiso 1 1 calc . . .
C20 C 0.6071(8) 0.5704(10) 0.6526(10) 0.058(4) Uiso 1 1 d . . .
H20 H 0.6238 0.5428 0.7360 0.070 Uiso 1 1 calc . . .
C21 C 0.6502(7) 0.6744(10) 0.6153(9) 0.055(4) Uiso 1 1 d . . .
H21 H 0.6926 0.7190 0.6749 0.066 Uiso 1 1 calc . . .
C22 C 0.6303(7) 0.7132(10) 0.4878(9) 0.060(4) Uiso 1 1 d . . .
H22 H 0.6623 0.7812 0.4612 0.072 Uiso 1 1 calc . . .
C23 C 0.5631(7) 0.6495(9) 0.4029(9) 0.059(5) Uiso 1 1 d . . .
C24 C 0.4092(8) 0.6783(10) 0.2414(9) 0.056(4) Uiso 1 1 d . . .
C25 C 0.3421(7) 0.7621(9) 0.1836(9) 0.061(5) Uiso 1 1 d . . .
H25 H 0.3705 0.8322 0.1571 0.073 Uiso 1 1 calc . . .
C26 C 0.2331(7) 0.7443(9) 0.1641(9) 0.063(5) Uiso 1 1 d . . .
H26 H 0.1893 0.8018 0.1237 0.076 Uiso 1 1 calc . . .
C27 C 0.1894(7) 0.6418(10) 0.2044(10) 0.060(4) Uiso 1 1 d . . .
H27 H 0.1159 0.6316 0.1964 0.072 Uiso 1 1 calc . . .
C28 C 0.2559(8) 0.5545(9) 0.2567(10) 0.058(4) Uiso 1 1 d . . .
H28 H 0.2277 0.4818 0.2749 0.069 Uiso 1 1 calc . . .
C29 C 0.3629(7) 0.5737(9) 0.2822(9) 0.059(5) Uiso 1 1 d . . .
S1 S 0.6124(2) 0.7200(3) -0.0191(3) 0.0490(14) Uiso 1 1 d . . .
C31 C 0.7496(7) 0.6935(9) -0.0346(9) 0.057(4) Uiso 1 1 d . . .
C32 C 0.8174(8) 0.7846(10) -0.0636(9) 0.058(4) Uiso 1 1 d . . .
H32 H 0.7915 0.8608 -0.0730 0.070 Uiso 1 1 calc . . .
C33 C 0.9228(8) 0.7612(10) -0.0783(9) 0.062(4) Uiso 1 1 d . . .
H33 H 0.9675 0.8217 -0.0987 0.074 Uiso 1 1 calc . . .
C34 C 0.9626(7) 0.6477(10) -0.0628(9) 0.060(5) Uiso 1 1 d . . .
H34 H 1.0343 0.6331 -0.0690 0.072 Uiso 1 1 calc . . .
C35 C 0.8952(8) 0.5568(10) -0.0381(10) 0.065(5) Uiso 1 1 d . . .
H35 H 0.9203 0.4802 -0.0306 0.078 Uiso 1 1 calc . . .
C36 C 0.7930(7) 0.5812(9) -0.0252(9) 0.060(5) Uiso 1 1 d . . .
H36 H 0.7483 0.5193 -0.0090 0.072 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 1.623(7) . ?
P1 N2 1.651(9) . ?
P1 N1 1.733(8) . ?
O1 C13 1.399(12) . ?
N1 C7 1.424(14) . ?
N1 C2 1.437(13) . ?
N2 C6 1.458(13) . ?
N2 C3 1.502(12) . ?
C2 C3 1.494(15) . ?
C2 H2A 0.9701 . ?
C2 H2B 0.9700 . ?
C3 C4 1.534(16) . ?
C3 H3 0.9800 . ?
C4 C5 1.479(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9703 . ?
C5 C6 1.444(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9703 . ?
C6 H6A 0.9697 . ?
C6 H6B 0.9702 . ?
C7 C8 1.381(14) . ?
C7 C12 1.398(15) . ?
C8 C9 1.387(15) . ?
C8 H8 0.9302 . ?
C9 C10 1.355(15) . ?
C9 H9 0.9303 . ?
C10 C11 1.366(14) . ?
C10 H10 0.9302 . ?
C11 C12 1.374(16) . ?
C11 H11 0.9299 . ?
C12 H12 0.9299 . ?
C13 C14 1.483(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.550(15) . ?
C14 C16 1.568(14) . ?
C14 H14 0.9801 . ?
C30 C15 1.517(13) . ?
C30 S1 1.810(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9698 . ?
C15 C17 1.576(15) . ?
C15 H15 0.9800 . ?
C16 C18 1.487(13) . ?
C16 C29 1.517(14) . ?
C16 H16 0.9800 . ?
C17 C24 1.507(13) . ?
C17 C23 1.513(13) . ?
C17 H17 0.9801 . ?
C18 C19 1.379(13) . ?
C18 C23 1.400(15) . ?
C19 C20 1.372(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(15) . ?
C20 H20 0.9302 . ?
C21 C22 1.402(13) . ?
C21 H21 0.9302 . ?
C22 C23 1.371(13) . ?
C22 H22 0.9301 . ?
C24 C25 1.374(14) . ?
C24 C29 1.414(15) . ?
C25 C26 1.385(13) . ?
C25 H25 0.9304 . ?
C26 C27 1.377(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(13) . ?
C28 H28 0.9301 . ?
S1 C31 1.782(10) . ?
C31 C36 1.392(15) . ?
C31 C32 1.399(15) . ?
C32 C33 1.381(14) . ?
C32 H32 0.9302 . ?
C33 C34 1.391(16) . ?
C33 H33 0.9303 . ?
C34 C35 1.382(15) . ?
C34 H34 0.9303 . ?
C35 C36 1.340(14) . ?
C35 H35 0.9303 . ?
C36 H36 0.9301 . ?

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 101.8(4) . . ?
O1 P1 N1 101.4(4) . . ?
N2 P1 N1 90.2(4) . . ?
C13 O1 P1 122.7(6) . . ?
C7 N1 C2 122.2(8) . . ?
C7 N1 P1 120.4(7) . . ?
C2 N1 P1 117.3(7) . . ?
C6 N2 C3 109.5(8) . . ?
C6 N2 P1 125.3(7) . . ?
C3 N2 P1 116.7(6) . . ?
N1 C2 C3 107.5(8) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 N2 108.2(8) . . ?
C2 C3 C4 115.5(8) . . ?
N2 C3 C4 101.6(8) . . ?
C2 C3 H3 110.4 . . ?
N2 C3 H3 110.4 . . ?
C4 C3 H3 110.4 . . ?
C5 C4 C3 105.0(8) . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C4 109.8(9) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 N2 106.2(8) . . ?
C5 C6 H6A 110.5 . . ?
N2 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
N2 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 C12 116.1(10) . . ?
C8 C7 N1 123.7(10) . . ?
C12 C7 N1 120.2(9) . . ?
C7 C8 C9 121.9(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.0(9) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0(10) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0(10) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.8(9) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
O1 C13 C14 113.2(8) . . ?
O1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
O1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 114.8(8) . . ?
C13 C14 C16 112.8(8) . . ?
C15 C14 C16 109.6(8) . . ?
C13 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C16 C14 H14 106.3 . . ?
C15 C30 S1 112.0(7) . . ?
C15 C30 H30A 109.2 . . ?
S1 C30 H30A 109.2 . . ?
C15 C30 H30B 109.2 . . ?
S1 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C15 C14 112.5(8) . . ?
C30 C15 C17 112.6(8) . . ?
C14 C15 C17 108.6(8) . . ?
C30 C15 H15 107.6 . . ?
C14 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C18 C16 C29 109.1(9) . . ?
C18 C16 C14 106.4(8) . . ?
C29 C16 C14 107.0(8) . . ?
C18 C16 H16 111.4 . . ?
C29 C16 H16 111.4 . . ?
C14 C16 H16 111.3 . . ?
C24 C17 C23 109.1(8) . . ?
C24 C17 C15 105.1(8) . . ?
C23 C17 C15 106.0(8) . . ?
C24 C17 H17 112.1 . . ?
C23 C17 H17 112.1 . . ?
C15 C17 H17 112.1 . . ?
C19 C18 C23 119.6(9) . . ?
C19 C18 C16 127.3(10) . . ?
C23 C18 C16 113.0(8) . . ?
C20 C19 C18 120.3(10) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.3(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.1(10) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C18 120.4(9) . . ?
C22 C23 C17 126.2(10) . . ?
C18 C23 C17 113.3(8) . . ?
C25 C24 C29 117.6(9) . . ?
C25 C24 C17 128.2(10) . . ?
C29 C24 C17 114.1(9) . . ?
C24 C25 C26 121.4(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.2(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.7(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 120.5(9) . . ?
C28 C29 C16 127.7(9) . . ?
C24 C29 C16 111.3(8) . . ?
C31 S1 C30 114.8(5) . . ?
C36 C31 C32 116.9(9) . . ?
C36 C31 S1 121.9(8) . . ?
C32 C31 S1 121.1(8) . . ?
C33 C32 C31 119.9(10) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.5(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.8(9) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 118.7(10) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 124.0(10) . . ?
C35 C36 H36 118.0 . . ?
C31 C36 H36 118.0 . . ?

_refine_diff_density_max         0.46
_refine_diff_density_min         -0.37
_refine_diff_density_rms         0.16
####################################################################### 
# 
# 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_gavr46
_database_code_depnum_ccdc_archive 'CCDC 2055284'
loop_
_audit_author_name
_audit_author_address
'Tafeenko Victor'
;Moscow State University (MSU)
Russia
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-12-14 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         'C40 H44 N4 O2 P2'
_chemical_formula_sum            'C40 H44 N4 O2 P2'
_chemical_formula_weight         674.73

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                   9.0658(2)
_cell_length_b                   17.9593(6)
_cell_length_c                   22.1974(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3614.08(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    20230
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      68.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .14
_exptl_absorpt_coefficient_mu    1.404
_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  0.403
_exptl_absorpt_correction_T_max  0.741

_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            25176
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.980
_diffrn_reflns_theta_max         68.374
_diffrn_reflns_theta_full        67.595
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6534
_reflns_number_gt                5112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.984

_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)+(0.0762P)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       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6534
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
P1A P 0.64712(12) 0.42197(6) 0.57249(5) 0.0662(3) Uani 1 1 d . . . . .
O1A O 0.6740(3) 0.35875(15) 0.62399(11) 0.0621(7) Uani 1 1 d . . . . .
N1A N 0.8221(4) 0.45298(17) 0.55776(14) 0.0625(8) Uani 1 1 d . . . . .
N2A N 0.6098(4) 0.4992(2) 0.60958(17) 0.0805(11) Uani 1 1 d . . . . .
C2A C 0.8588(6) 0.5262(2) 0.58089(19) 0.0727(11) Uani 1 1 d . . . . .
H2A1 H 0.8676 0.5616 0.5481 0.087 Uiso 1 1 calc R U . . .
H2A2 H 0.9518 0.5246 0.6025 0.087 Uiso 1 1 calc R U . . .
C3A C 0.7355(6) 0.5486(3) 0.6227(2) 0.0807(13) Uani 1 1 d . . . . .
H3A H 0.7668 0.5419 0.6646 0.097 Uiso 1 1 calc R U . . .
C4A C 0.6676(11) 0.6266(3) 0.6146(4) 0.145(3) Uani 1 1 d . . . . .
H4A1 H 0.7112 0.6620 0.6424 0.174 Uiso 1 1 calc R U . . .
H4A2 H 0.6811 0.6444 0.5737 0.174 Uiso 1 1 calc R U . . .
C5A C 0.5084(13) 0.6148(5) 0.6282(6) 0.196(5) Uani 1 1 d . . . . .
H5A1 H 0.4906 0.6195 0.6711 0.235 Uiso 1 1 calc R U . . .
H5A2 H 0.4487 0.6514 0.6073 0.235 Uiso 1 1 calc R U . . .
C6A C 0.4711(9) 0.5402(5) 0.6078(4) 0.153(3) Uani 1 1 d . . . . .
H6A1 H 0.4315 0.5413 0.5673 0.184 Uiso 1 1 calc R U . . .
H6A2 H 0.3988 0.5175 0.6344 0.184 Uiso 1 1 calc R U . . .
C7A C 0.9272(5) 0.4117(2) 0.52641(16) 0.0639(10) Uani 1 1 d . . . . .
C8A C 0.8951(6) 0.3406(3) 0.5055(2) 0.0837(13) Uani 1 1 d . . . . .
H8A H 0.8020 0.3204 0.5122 0.100 Uiso 1 1 calc R U . . .
C9A C 1.0012(11) 0.2993(4) 0.4748(3) 0.117(2) Uani 1 1 d . . . . .
H9A H 0.9778 0.2520 0.4607 0.141 Uiso 1 1 calc R U . . .
C10A C 1.1379(11) 0.3272(5) 0.4649(3) 0.131(3) Uani 1 1 d . . . . .
H10A H 1.2077 0.2993 0.4441 0.157 Uiso 1 1 calc R U . . .
C11A C 1.1722(7) 0.3961(4) 0.4858(3) 0.115(2) Uani 1 1 d . . . . .
H11A H 1.2667 0.4150 0.4801 0.138 Uiso 1 1 calc R U . . .
C12A C 1.0680(6) 0.4383(3) 0.5153(2) 0.0832(13) Uani 1 1 d . . . . .
H12A H 1.0928 0.4859 0.5282 0.100 Uiso 1 1 calc R U . . .
C13A C 0.7524(4) 0.3752(2) 0.67910(17) 0.0574(9) Uani 1 1 d . . . . .
H13A H 0.6970 0.4110 0.7028 0.069 Uiso 1 1 calc R U . . .
H13B H 0.8479 0.3967 0.6698 0.069 Uiso 1 1 calc R U . . .
C14A C 0.7721(4) 0.3048(2) 0.71421(15) 0.0506(8) Uani 1 1 d . . . . .
H14A H 0.6759 0.2801 0.7167 0.061 Uiso 1 1 calc R U . . .
P1B P 0.70605(12) 0.41156(7) 0.91482(4) 0.0698(3) Uani 1 1 d . . . . .
O1B O 0.7407(3) 0.33189(16) 0.88407(10) 0.0644(7) Uani 1 1 d . . . . .
N1B N 0.5249(4) 0.4268(2) 0.89550(16) 0.0713(9) Uani 1 1 d . . . . .
N2B N 0.7653(7) 0.4743(3) 0.8678(2) 0.1139(19) Uani 1 1 d . . . . .
C2B C 0.5025(10) 0.4890(4) 0.8542(3) 0.133(3) Uani 1 1 d . . . . .
H2B1 H 0.4647 0.5320 0.8756 0.159 Uiso 1 1 calc R U . . .
H2B2 H 0.4328 0.4756 0.8228 0.159 Uiso 1 1 calc R U . . .
C3B C 0.6524(13) 0.5059(3) 0.8273(3) 0.145(4) Uani 1 1 d . . . . .
H3B H 0.6596 0.4808 0.7882 0.174 Uiso 1 1 calc R U . . .
C4B C 0.695(3) 0.5894(6) 0.8187(4) 0.302(14) Uani 1 1 d . . . . .
H4B1 H 0.7381 0.5981 0.7793 0.362 Uiso 1 1 calc R U . . .
H4B2 H 0.6106 0.6218 0.8240 0.362 Uiso 1 1 calc R U . . .
C5B C 0.8012(16) 0.6002(6) 0.8654(9) 0.287(12) Uani 1 1 d . . . . .
H5B1 H 0.7523 0.6225 0.8998 0.344 Uiso 1 1 calc R U . . .
H5B2 H 0.8753 0.6350 0.8513 0.344 Uiso 1 1 calc R U . . .
C6B C 0.8753(11) 0.5315(5) 0.8851(5) 0.180(5) Uani 1 1 d . . . . .
H6B1 H 0.8927 0.5316 0.9282 0.216 Uiso 1 1 calc R U . . .
H6B2 H 0.9682 0.5243 0.8642 0.216 Uiso 1 1 calc R U . . .
C7B C 0.4084(5) 0.3930(3) 0.9252(2) 0.0718(11) Uani 1 1 d . . . . .
C8B C 0.2629(7) 0.4167(4) 0.9152(3) 0.119(2) Uani 1 1 d . . . . .
H8B H 0.2437 0.4556 0.8887 0.143 Uiso 1 1 calc R U . . .
C9B C 0.1487(9) 0.3820(8) 0.9448(6) 0.182(5) Uani 1 1 d . . . . .
H9B H 0.0524 0.3978 0.9382 0.219 Uiso 1 1 calc R U . . .
C10B C 0.1741(12) 0.3258(6) 0.9830(7) 0.194(6) Uani 1 1 d . . . . .
H10B H 0.0949 0.3026 1.0020 0.233 Uiso 1 1 calc R U . . .
C11B C 0.3175(9) 0.3014(4) 0.9950(4) 0.144(3) Uani 1 1 d . . . . .
H11B H 0.3346 0.2629 1.0221 0.173 Uiso 1 1 calc R U . . .
C12B C 0.4323(6) 0.3356(3) 0.9659(3) 0.0898(15) Uani 1 1 d . . . . .
H12B H 0.5283 0.3201 0.9737 0.108 Uiso 1 1 calc R U . . .
C13B C 0.6992(4) 0.3115(2) 0.82364(16) 0.0570(9) Uani 1 1 d . . . . .
H13C H 0.6170 0.3423 0.8108 0.068 Uiso 1 1 calc R U . . .
H13D H 0.6666 0.2601 0.8233 0.068 Uiso 1 1 calc R U . . .
C14B C 0.8252(4) 0.3207(2) 0.77956(15) 0.0509(8) Uani 1 1 d . . . . .
H14B H 0.8586 0.3725 0.7814 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8822(4) 0.24963(19) 0.68411(16) 0.0515(8) Uani 1 1 d . . . . .
H16 H 0.8568 0.2406 0.6418 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9595(4) 0.26949(19) 0.79467(16) 0.0536(8) Uani 1 1 d . . . . .
H17 H 0.9919 0.2754 0.8365 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8737(4) 0.1796(2) 0.72050(16) 0.0540(8) Uani 1 1 d . . . . .
C19 C 0.8274(4) 0.1102(2) 0.7016(2) 0.0646(10) Uani 1 1 d . . . . .
H19 H 0.7978 0.1031 0.6619 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8251(5) 0.0517(2) 0.7413(2) 0.0782(12) Uani 1 1 d . . . . .
H20 H 0.7970 0.0046 0.7280 0.094 Uiso 1 1 calc R U . . .
C21 C 0.8640(5) 0.0621(2) 0.8005(2) 0.0799(13) Uani 1 1 d . . . . .
H21 H 0.8614 0.0221 0.8271 0.096 Uiso 1 1 calc R U . . .
C22 C 0.9072(5) 0.1319(2) 0.82107(19) 0.0665(10) Uani 1 1 d . . . . .
H22 H 0.9308 0.1391 0.8614 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9144(4) 0.1901(2) 0.78098(17) 0.0549(8) Uani 1 1 d . . . . .
C24 C 1.0787(4) 0.2910(2) 0.75057(17) 0.0544(9) Uani 1 1 d . . . . .
C25 C 1.2170(5) 0.3188(2) 0.7639(2) 0.0677(10) Uani 1 1 d . . . . .
H25 H 1.2470 0.3241 0.8038 0.081 Uiso 1 1 calc R U . . .
C26 C 1.3109(5) 0.3388(3) 0.7171(3) 0.0839(13) Uani 1 1 d . . . . .
H26 H 1.4038 0.3580 0.7258 0.101 Uiso 1 1 calc R U . . .
C27 C 1.2680(5) 0.3307(3) 0.6584(3) 0.0825(13) Uani 1 1 d . . . . .
H27 H 1.3319 0.3442 0.6276 0.099 Uiso 1 1 calc R U . . .
C28 C 1.1304(5) 0.3024(2) 0.6447(2) 0.0665(10) Uani 1 1 d . . . . .
H28 H 1.1018 0.2969 0.6047 0.080 Uiso 1 1 calc R U . . .
C29 C 1.0358(4) 0.2824(2) 0.69017(17) 0.0533(8) 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
P1A O1A 1.630(3) . ?
P1A N2A 1.648(4) . ?
P1A N1A 1.713(4) . ?
O1A C13A 1.445(4) . ?
N1A C7A 1.394(5) . ?
N1A C2A 1.451(5) . ?
N2A C6A 1.457(7) . ?
N2A C3A 1.473(7) . ?
C2A C3A 1.507(7) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.541(8) . ?
C3A H3A 0.9800 . ?
C4A C5A 1.490(14) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.454(13) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C12A 1.385(7) . ?
C7A C8A 1.389(6) . ?
C8A C9A 1.393(9) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.354(12) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.358(10) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.377(8) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13A C14A 1.496(5) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C14B 1.555(5) . ?
C14A C16 1.557(5) . ?
C14A H14A 0.9800 . ?
P1B O1B 1.616(3) . ?
P1B N2B 1.627(5) . ?
P1B N1B 1.720(4) . ?
O1B C13B 1.441(5) . ?
N1B C7B 1.384(6) . ?
N1B C2B 1.460(6) . ?
N2B C3B 1.477(11) . ?
N2B C6B 1.482(9) . ?
C2B C3B 1.515(13) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.561(13) . ?
C3B H3B 0.9800 . ?
C4B C5B 1.43(3) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.471(18) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C7B C12B 1.389(7) . ?
C7B C8B 1.404(7) . ?
C8B C9B 1.375(14) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.337(16) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.398(16) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.370(8) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.513(5) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C17 1.562(5) . ?
C14B H14B 0.9800 . ?
C16 C18 1.497(5) . ?
C16 C29 1.517(5) . ?
C16 H16 0.9800 . ?
C17 C24 1.508(5) . ?
C17 C23 1.513(5) . ?
C17 H17 0.9800 . ?
C18 C19 1.381(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.370(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.382(6) . ?
C24 C29 1.405(5) . ?
C25 C26 1.391(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A N2A 105.46(16) . . ?
O1A P1A N1A 102.82(15) . . ?
N2A P1A N1A 90.69(19) . . ?
C13A O1A P1A 121.6(2) . . ?
C7A N1A C2A 120.2(4) . . ?
C7A N1A P1A 123.7(3) . . ?
C2A N1A P1A 116.1(3) . . ?
C6A N2A C3A 111.7(5) . . ?
C6A N2A P1A 126.1(5) . . ?
C3A N2A P1A 116.5(3) . . ?
N1A C2A C3A 106.8(4) . . ?
N1A C2A H2A1 110.4 . . ?
C3A C2A H2A1 110.4 . . ?
N1A C2A H2A2 110.4 . . ?
C3A C2A H2A2 110.4 . . ?
H2A1 C2A H2A2 108.6 . . ?
N2A C3A C2A 107.0(4) . . ?
N2A C3A C4A 102.4(5) . . ?
C2A C3A C4A 117.8(5) . . ?
N2A C3A H3A 109.7 . . ?
C2A C3A H3A 109.7 . . ?
C4A C3A H3A 109.7 . . ?
C5A C4A C3A 103.5(6) . . ?
C5A C4A H4A1 111.1 . . ?
C3A C4A H4A1 111.1 . . ?
C5A C4A H4A2 111.1 . . ?
C3A C4A H4A2 111.1 . . ?
H4A1 C4A H4A2 109.0 . . ?
C6A C5A C4A 107.1(7) . . ?
C6A C5A H5A1 110.3 . . ?
C4A C5A H5A1 110.3 . . ?
C6A C5A H5A2 110.3 . . ?
C4A C5A H5A2 110.3 . . ?
H5A1 C5A H5A2 108.6 . . ?
C5A C6A N2A 104.8(8) . . ?
C5A C6A H6A1 110.8 . . ?
N2A C6A H6A1 110.8 . . ?
C5A C6A H6A2 110.8 . . ?
N2A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
C12A C7A C8A 116.8(4) . . ?
C12A C7A N1A 122.4(4) . . ?
C8A C7A N1A 120.8(4) . . ?
C7A C8A C9A 120.5(6) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A C8A 121.0(7) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C11A 119.5(6) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A C12A 120.4(7) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A C7A 121.9(6) . . ?
C11A C12A H12A 119.1 . . ?
C7A C12A H12A 119.1 . . ?
O1A C13A C14A 109.1(3) . . ?
O1A C13A H13A 109.9 . . ?
C14A C13A H13A 109.9 . . ?
O1A C13A H13B 109.9 . . ?
C14A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
C13A C14A C14B 111.6(3) . . ?
C13A C14A C16 113.0(3) . . ?
C14B C14A C16 108.6(3) . . ?
C13A C14A H14A 107.8 . . ?
C14B C14A H14A 107.8 . . ?
C16 C14A H14A 107.8 . . ?
O1B P1B N2B 106.15(19) . . ?
O1B P1B N1B 102.77(17) . . ?
N2B P1B N1B 92.6(3) . . ?
C13B O1B P1B 124.6(2) . . ?
C7B N1B C2B 121.9(5) . . ?
C7B N1B P1B 122.7(3) . . ?
C2B N1B P1B 114.3(4) . . ?
C3B N2B C6B 111.0(7) . . ?
C3B N2B P1B 115.4(5) . . ?
C6B N2B P1B 122.4(6) . . ?
N1B C2B C3B 106.0(6) . . ?
N1B C2B H2B1 110.5 . . ?
C3B C2B H2B1 110.5 . . ?
N1B C2B H2B2 110.5 . . ?
C3B C2B H2B2 110.5 . . ?
H2B1 C2B H2B2 108.7 . . ?
N2B C3B C2B 107.7(4) . . ?
N2B C3B C4B 105.7(11) . . ?
C2B C3B C4B 117.6(10) . . ?
N2B C3B H3B 108.5 . . ?
C2B C3B H3B 108.5 . . ?
C4B C3B H3B 108.5 . . ?
C5B C4B C3B 102.1(10) . . ?
C5B C4B H4B1 111.4 . . ?
C3B C4B H4B1 111.4 . . ?
C5B C4B H4B2 111.4 . . ?
C3B C4B H4B2 111.4 . . ?
H4B1 C4B H4B2 109.2 . . ?
C4B C5B C6B 114.3(12) . . ?
C4B C5B H5B1 108.7 . . ?
C6B C5B H5B1 108.7 . . ?
C4B C5B H5B2 108.7 . . ?
C6B C5B H5B2 108.7 . . ?
H5B1 C5B H5B2 107.6 . . ?
C5B C6B N2B 101.3(10) . . ?
C5B C6B H6B1 111.5 . . ?
N2B C6B H6B1 111.5 . . ?
C5B C6B H6B2 111.5 . . ?
N2B C6B H6B2 111.5 . . ?
H6B1 C6B H6B2 109.3 . . ?
N1B C7B C12B 121.1(4) . . ?
N1B C7B C8B 120.7(5) . . ?
C12B C7B C8B 118.2(5) . . ?
C9B C8B C7B 119.7(8) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
C10B C9B C8B 121.0(9) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 121.1(9) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C12B C11B C10B 118.4(9) . . ?
C12B C11B H11B 120.8 . . ?
C10B C11B H11B 120.8 . . ?
C11B C12B C7B 121.4(6) . . ?
C11B C12B H12B 119.3 . . ?
C7B C12B H12B 119.3 . . ?
O1B C13B C14B 112.2(3) . . ?
O1B C13B H13C 109.2 . . ?
C14B C13B H13C 109.2 . . ?
O1B C13B H13D 109.2 . . ?
C14B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C13B C14B C14A 110.5(3) . . ?
C13B C14B C17 112.7(3) . . ?
C14A C14B C17 109.5(3) . . ?
C13B C14B H14B 108.0 . . ?
C14A C14B H14B 108.0 . . ?
C17 C14B H14B 108.0 . . ?
C18 C16 C29 109.0(3) . . ?
C18 C16 C14A 105.7(3) . . ?
C29 C16 C14A 107.7(3) . . ?
C18 C16 H16 111.4 . . ?
C29 C16 H16 111.4 . . ?
C14A C16 H16 111.4 . . ?
C24 C17 C23 107.7(3) . . ?
C24 C17 C14B 105.6(3) . . ?
C23 C17 C14B 107.5(3) . . ?
C24 C17 H17 111.9 . . ?
C23 C17 H17 111.9 . . ?
C14B C17 H17 111.9 . . ?
C19 C18 C23 119.5(3) . . ?
C19 C18 C16 127.6(3) . . ?
C23 C18 C16 112.9(3) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 C17 126.8(4) . . ?
C18 C23 C17 112.9(3) . . ?
C25 C24 C29 119.7(4) . . ?
C25 C24 C17 127.1(4) . . ?
C29 C24 C17 113.1(3) . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 120.0(4) . . ?
C28 C29 C16 127.5(4) . . ?
C24 C29 C16 112.4(3) . . ?

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
N2A P1A O1A C13A -39.4(3) . . . . ?
N1A P1A O1A C13A 55.0(3) . . . . ?
O1A P1A N1A C7A 72.3(3) . . . . ?
N2A P1A N1A C7A 178.4(3) . . . . ?
O1A P1A N1A C2A -106.7(3) . . . . ?
N2A P1A N1A C2A -0.6(3) . . . . ?
O1A P1A N2A C6A -116.1(5) . . . . ?
N1A P1A N2A C6A 140.4(6) . . . . ?
O1A P1A N2A C3A 93.0(3) . . . . ?
N1A P1A N2A C3A -10.5(3) . . . . ?
C7A N1A C2A C3A -168.4(4) . . . . ?
P1A N1A C2A C3A 10.6(4) . . . . ?
C6A N2A C3A C2A -137.0(5) . . . . ?
P1A N2A C3A C2A 18.0(5) . . . . ?
C6A N2A C3A C4A -12.5(6) . . . . ?
P1A N2A C3A C4A 142.5(4) . . . . ?
N1A C2A C3A N2A -16.6(5) . . . . ?
N1A C2A C3A C4A -131.1(6) . . . . ?
N2A C3A C4A C5A 27.1(8) . . . . ?
C2A C3A C4A C5A 144.0(7) . . . . ?
C3A C4A C5A C6A -33.2(11) . . . . ?
C4A C5A C6A N2A 25.5(11) . . . . ?
C3A N2A C6A C5A -7.5(9) . . . . ?
P1A N2A C6A C5A -159.6(7) . . . . ?
C2A N1A C7A C12A -0.9(6) . . . . ?
P1A N1A C7A C12A -179.9(3) . . . . ?
C2A N1A C7A C8A 178.1(4) . . . . ?
P1A N1A C7A C8A -0.9(5) . . . . ?
C12A C7A C8A C9A -0.3(7) . . . . ?
N1A C7A C8A C9A -179.4(4) . . . . ?
C7A C8A C9A C10A 0.5(9) . . . . ?
C8A C9A C10A C11A 0.4(10) . . . . ?
C9A C10A C11A C12A -1.6(10) . . . . ?
C10A C11A C12A C7A 1.9(8) . . . . ?
C8A C7A C12A C11A -0.9(7) . . . . ?
N1A C7A C12A C11A 178.1(4) . . . . ?
P1A O1A C13A C14A -174.4(2) . . . . ?
O1A C13A C14A C14B -167.9(3) . . . . ?
O1A C13A C14A C16 69.4(4) . . . . ?
N2B P1B O1B C13B -51.5(4) . . . . ?
N1B P1B O1B C13B 45.1(3) . . . . ?
O1B P1B N1B C7B 78.9(3) . . . . ?
N2B P1B N1B C7B -173.9(4) . . . . ?
O1B P1B N1B C2B -113.1(4) . . . . ?
N2B P1B N1B C2B -5.9(4) . . . . ?
O1B P1B N2B C3B 96.5(4) . . . . ?
N1B P1B N2B C3B -7.6(4) . . . . ?
O1B P1B N2B C6B -123.1(6) . . . . ?
N1B P1B N2B C6B 132.8(6) . . . . ?
C7B N1B C2B C3B -175.4(5) . . . . ?
P1B N1B C2B C3B 16.5(6) . . . . ?
C6B N2B C3B C2B -126.6(6) . . . . ?
P1B N2B C3B C2B 18.1(6) . . . . ?
C6B N2B C3B C4B -0.1(9) . . . . ?
P1B N2B C3B C4B 144.7(7) . . . . ?
N1B C2B C3B N2B -20.5(7) . . . . ?
N1B C2B C3B C4B -139.7(8) . . . . ?
N2B C3B C4B C5B -13.7(14) . . . . ?
C2B C3B C4B C5B 106.6(15) . . . . ?
C3B C4B C5B C6B 24.1(16) . . . . ?
C4B C5B C6B N2B -24.1(14) . . . . ?
C3B N2B C6B C5B 13.3(9) . . . . ?
P1B N2B C6B C5B -128.5(8) . . . . ?
C2B N1B C7B C12B -177.7(5) . . . . ?
P1B N1B C7B C12B -10.6(6) . . . . ?
C2B N1B C7B C8B 1.6(7) . . . . ?
P1B N1B C7B C8B 168.7(4) . . . . ?
N1B C7B C8B C9B 179.5(6) . . . . ?
C12B C7B C8B C9B -1.2(9) . . . . ?
C7B C8B C9B C10B -0.1(15) . . . . ?
C8B C9B C10B C11B 1.2(19) . . . . ?
C9B C10B C11B C12B -1.0(16) . . . . ?
C10B C11B C12B C7B -0.3(11) . . . . ?
N1B C7B C12B C11B -179.3(5) . . . . ?
C8B C7B C12B C11B 1.4(8) . . . . ?
P1B O1B C13B C14B 98.3(3) . . . . ?
O1B C13B C14B C14A -175.0(3) . . . . ?
O1B C13B C14B C17 62.1(4) . . . . ?
C13A C14A C14B C13B 103.9(4) . . . . ?
C16 C14A C14B C13B -130.9(3) . . . . ?
C13A C14A C14B C17 -131.4(3) . . . . ?
C16 C14A C14B C17 -6.2(4) . . . . ?
C13A C14A C16 C18 -173.0(3) . . . . ?
C14B C14A C16 C18 62.6(4) . . . . ?
C13A C14A C16 C29 70.7(4) . . . . ?
C14B C14A C16 C29 -53.7(4) . . . . ?
C13B C14B C17 C24 -174.6(3) . . . . ?
C14A C14B C17 C24 62.0(4) . . . . ?
C13B C14B C17 C23 70.6(4) . . . . ?
C14A C14B C17 C23 -52.8(4) . . . . ?
C29 C16 C18 C19 -127.6(4) . . . . ?
C14A C16 C18 C19 116.9(4) . . . . ?
C29 C16 C18 C23 54.6(4) . . . . ?
C14A C16 C18 C23 -60.9(4) . . . . ?
C23 C18 C19 C20 -1.7(6) . . . . ?
C16 C18 C19 C20 -179.3(4) . . . . ?
C18 C19 C20 C21 2.2(7) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C20 C21 C22 C23 -1.8(7) . . . . ?
C21 C22 C23 C18 2.2(6) . . . . ?
C21 C22 C23 C17 -179.7(4) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
C16 C18 C23 C22 177.5(4) . . . . ?
C19 C18 C23 C17 -178.9(3) . . . . ?
C16 C18 C23 C17 -0.9(4) . . . . ?
C24 C17 C23 C22 127.7(4) . . . . ?
C14B C17 C23 C22 -118.9(4) . . . . ?
C24 C17 C23 C18 -54.0(4) . . . . ?
C14B C17 C23 C18 59.3(4) . . . . ?
C23 C17 C24 C25 -125.9(4) . . . . ?
C14B C17 C24 C25 119.5(4) . . . . ?
C23 C17 C24 C29 56.0(4) . . . . ?
C14B C17 C24 C29 -58.6(4) . . . . ?
C29 C24 C25 C26 0.9(6) . . . . ?
C17 C24 C25 C26 -177.1(4) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C27 C28 C29 C16 -179.1(4) . . . . ?
C25 C24 C29 C28 -0.8(5) . . . . ?
C17 C24 C29 C28 177.5(3) . . . . ?
C25 C24 C29 C16 178.7(3) . . . . ?
C17 C24 C29 C16 -3.0(4) . . . . ?
C18 C16 C29 C28 127.0(4) . . . . ?
C14A C16 C29 C28 -118.9(4) . . . . ?
C18 C16 C29 C24 -52.5(4) . . . . ?
C14A C16 C29 C24 61.7(4) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.039

