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

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

data_rom49
_database_code_depnum_ccdc_archive 'CCDC 1967192'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C32 H41 N O P '
_chemical_formula_sum            'C56 H41 B F20 N O P'
_chemical_formula_weight         1165.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -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, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   35.439(4)
_cell_length_b                   35.468(4)
_cell_length_c                   7.9392(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9979.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    43433
_cell_measurement_theta_min      1.816
_cell_measurement_theta_max      25.213

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             4736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            43433
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         25.213
_diffrn_reflns_theta_full        25.213
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_point_group_measured_fraction_full 0.706
_reflns_number_total             12732
_reflns_number_gt                10231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.328
_reflns_Friedel_fraction_max     0.379
_reflns_Friedel_fraction_full    0.379

_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.
;

# start Validation Reply Form
_vrf_PLAT915_rom49               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         38 %     
RESPONSE: We made several attempts to obtain better quality data for
 this structure, however, due to twinning, disorder, poor crystal quality etc...
 this was the best result. We are not interested in chiral information
 from crystallography analysis. 
;
# end Validation Reply Form

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0387P)²+0.2452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12732
_refine_ls_number_parameters     1458
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21005(4) 0.51056(4) 0.76600(19) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.23957(13) 0.50579(12) 0.5702(7) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.22747(14) 0.51362(13) 0.3893(7) 0.0212(12) Uani 1 1 d . . . . .
C4 C 0.18849(14) 0.49883(15) 0.3326(7) 0.0321(14) Uani 1 1 d . . . . .
H4A H 0.188502 0.471203 0.335227 0.048 Uiso 1 1 calc R U . . .
H4B H 0.183274 0.507498 0.217771 0.048 Uiso 1 1 calc R U . . .
H4C H 0.168978 0.508393 0.408934 0.048 Uiso 1 1 calc R U . . .
C5 C 0.22715(15) 0.55712(13) 0.3632(8) 0.0294(14) Uani 1 1 d . . . . .
H5A H 0.225255 0.562770 0.242693 0.044 Uiso 1 1 calc R U . . .
H5B H 0.250520 0.567933 0.408166 0.044 Uiso 1 1 calc R U . . .
H5C H 0.205475 0.568030 0.422370 0.044 Uiso 1 1 calc R U . . .
C6 C 0.25900(13) 0.49448(15) 0.2876(8) 0.0285(13) Uani 1 1 d . . . . .
H6A H 0.251097 0.468880 0.252576 0.034 Uiso 1 1 calc R U . . .
H6AB H 0.264867 0.509369 0.185481 0.034 Uiso 1 1 calc R U . . .
C7 C 0.29339(14) 0.49228(13) 0.4018(7) 0.0210(12) Uani 1 1 d . . . . .
C8 C 0.32262(14) 0.52359(13) 0.3769(7) 0.0255(13) Uani 1 1 d . . . . .
H8A H 0.333703 0.521470 0.264195 0.038 Uiso 1 1 calc R U . . .
H8B H 0.342527 0.521122 0.461877 0.038 Uiso 1 1 calc R U . . .
H8C H 0.310343 0.548201 0.388682 0.038 Uiso 1 1 calc R U . . .
C9 C 0.31208(15) 0.45403(13) 0.3855(7) 0.0300(14) Uani 1 1 d . . . . .
H9A H 0.322633 0.451305 0.272076 0.045 Uiso 1 1 calc R U . . .
H9B H 0.293339 0.434183 0.405051 0.045 Uiso 1 1 calc R U . . .
H9C H 0.332351 0.451849 0.468911 0.045 Uiso 1 1 calc R U . . .
N10 N 0.27487(11) 0.49640(10) 0.5782(5) 0.0178(9) Uani 1 1 d . . . . .
C11 C 0.29937(13) 0.49145(13) 0.7287(6) 0.0157(11) Uani 1 1 d . . . . .
C12 C 0.30512(13) 0.45460(14) 0.7876(7) 0.0216(12) Uani 1 1 d . . . . .
C13 C 0.33364(14) 0.44938(14) 0.9073(7) 0.0232(12) Uani 1 1 d . . . . .
H13 H 0.338325 0.424729 0.949067 0.028 Uiso 1 1 calc R U . . .
C14 C 0.35536(14) 0.47928(13) 0.9669(7) 0.0232(12) Uani 1 1 d . . . . .
H14 H 0.375255 0.475083 1.044868 0.028 Uiso 1 1 calc R U . . .
C15 C 0.34726(13) 0.51518(13) 0.9098(7) 0.0214(12) Uani 1 1 d . . . . .
H15 H 0.361536 0.535725 0.952631 0.026 Uiso 1 1 calc R U . . .
C16 C 0.31913(13) 0.52249(13) 0.7925(7) 0.0215(12) Uani 1 1 d . . . . .
C17 C 0.28151(14) 0.42024(13) 0.7449(7) 0.0247(13) Uani 1 1 d . . . . .
H17 H 0.264322 0.427051 0.649710 0.030 Uiso 1 1 calc R U . . .
C18 C 0.30501(16) 0.38615(13) 0.6909(8) 0.0365(15) Uani 1 1 d . . . . .
H18A H 0.321912 0.393437 0.598775 0.055 Uiso 1 1 calc R U . . .
H18B H 0.288187 0.365958 0.652620 0.055 Uiso 1 1 calc R U . . .
H18C H 0.319982 0.377204 0.786653 0.055 Uiso 1 1 calc R U . . .
C19 C 0.25688(15) 0.40937(14) 0.8982(7) 0.0322(14) Uani 1 1 d . . . . .
H19A H 0.239204 0.389409 0.865617 0.048 Uiso 1 1 calc R U . . .
H19B H 0.242734 0.431501 0.936487 0.048 Uiso 1 1 calc R U . . .
H19C H 0.273110 0.400299 0.989547 0.048 Uiso 1 1 calc R U . . .
C20 C 0.31087(13) 0.56435(13) 0.7557(7) 0.0232(12) Uani 1 1 d . . . . .
H20 H 0.290541 0.565875 0.668612 0.028 Uiso 1 1 calc R U . . .
C21 C 0.29673(14) 0.58326(13) 0.9176(7) 0.0280(13) Uani 1 1 d . . . . .
H21A H 0.287778 0.608756 0.891715 0.042 Uiso 1 1 calc R U . . .
H21B H 0.317393 0.584685 0.999383 0.042 Uiso 1 1 calc R U . . .
H21C H 0.275972 0.568428 0.965171 0.042 Uiso 1 1 calc R U . . .
C22 C 0.34524(14) 0.58669(14) 0.6931(8) 0.0315(14) Uani 1 1 d . . . . .
H22A H 0.338050 0.613079 0.675380 0.047 Uiso 1 1 calc R U . . .
H22B H 0.354177 0.575894 0.586760 0.047 Uiso 1 1 calc R U . . .
H22C H 0.365411 0.585375 0.777347 0.047 Uiso 1 1 calc R U . . .
O23 O 0.23382(10) 0.51337(9) 0.9171(5) 0.0325(10) Uani 1 1 d . . . . .
C24 C 0.18294(13) 0.55265(13) 0.7295(7) 0.0214(12) Uani 1 1 d . . . . .
C25 C 0.14717(13) 0.55261(14) 0.6566(7) 0.0253(13) Uani 1 1 d . . . . .
H25 H 0.134991 0.529407 0.631701 0.030 Uiso 1 1 calc R U . . .
C26 C 0.12937(15) 0.58649(14) 0.6203(8) 0.0306(14) Uani 1 1 d . . . . .
H26 H 0.105249 0.586484 0.568075 0.037 Uiso 1 1 calc R U . . .
C27 C 0.14670(14) 0.62025(14) 0.6602(7) 0.0302(14) Uani 1 1 d . . . . .
H27 H 0.134702 0.643387 0.632456 0.036 Uiso 1 1 calc R U . . .
C28 C 0.18129(15) 0.62061(13) 0.7400(8) 0.0294(14) Uani 1 1 d . . . . .
H28 H 0.192727 0.643905 0.769633 0.035 Uiso 1 1 calc R U . . .
C29 C 0.19932(14) 0.58690(13) 0.7768(8) 0.0280(13) Uani 1 1 d . . . . .
H29 H 0.222842 0.587092 0.834193 0.034 Uiso 1 1 calc R U . . .
C30 C 0.17956(13) 0.47029(13) 0.7615(7) 0.0218(12) Uani 1 1 d . . . . .
C31 C 0.15218(14) 0.46828(15) 0.8881(8) 0.0312(14) Uani 1 1 d . . . . .
H31 H 0.148447 0.489275 0.960541 0.037 Uiso 1 1 calc R U . . .
C32 C 0.13055(15) 0.43641(14) 0.9095(8) 0.0311(14) Uani 1 1 d . . . . .
H32 H 0.112283 0.435309 0.996956 0.037 Uiso 1 1 calc R U . . .
C33 C 0.13564(15) 0.40559(14) 0.8014(8) 0.0345(15) Uani 1 1 d . . . . .
H33 H 0.120467 0.383728 0.815238 0.041 Uiso 1 1 calc R U . . .
C34 C 0.16232(14) 0.40656(14) 0.6756(8) 0.0314(14) Uani 1 1 d . . . . .
H34 H 0.165845 0.385465 0.603558 0.038 Uiso 1 1 calc R U . . .
C35 C 0.18440(14) 0.43945(13) 0.6551(7) 0.0276(13) Uani 1 1 d . . . . .
H35 H 0.202722 0.440524 0.567822 0.033 Uiso 1 1 calc R U . . .
P36 P 0.45983(4) 0.28872(3) 0.08463(18) 0.0188(3) Uani 1 1 d . . . . .
C37 C 0.46332(12) 0.25927(13) 0.2815(7) 0.0153(11) Uani 1 1 d . . . . .
C38 C 0.46176(13) 0.27320(13) 0.4625(7) 0.0198(12) Uani 1 1 d . . . . .
C39 C 0.42010(13) 0.28283(14) 0.5069(7) 0.0282(14) Uani 1 1 d . . . . .
H39A H 0.413358 0.307191 0.457033 0.042 Uiso 1 1 calc R U . . .
H39B H 0.417256 0.284177 0.629541 0.042 Uiso 1 1 calc R U . . .
H39C H 0.403442 0.263186 0.462102 0.042 Uiso 1 1 calc R U . . .
C40 C 0.48601(15) 0.30809(13) 0.5066(7) 0.0290(14) Uani 1 1 d . . . . .
H40A H 0.512752 0.302079 0.490237 0.044 Uiso 1 1 calc R U . . .
H40B H 0.481678 0.315150 0.624339 0.044 Uiso 1 1 calc R U . . .
H40C H 0.478962 0.329141 0.433085 0.044 Uiso 1 1 calc R U . . .
C41 C 0.47660(14) 0.23886(13) 0.5578(7) 0.0230(12) Uani 1 1 d . . . . .
H41A H 0.504179 0.241011 0.575037 0.028 Uiso 1 1 calc R U . . .
H41B H 0.464248 0.236895 0.669289 0.028 Uiso 1 1 calc R U . . .
C42 C 0.46759(13) 0.20449(13) 0.4518(7) 0.0182(11) Uani 1 1 d . . . . .
C43 C 0.49905(13) 0.17510(13) 0.4585(7) 0.0220(12) Uani 1 1 d . . . . .
H43A H 0.493560 0.154833 0.378277 0.033 Uiso 1 1 calc R U . . .
H43B H 0.500644 0.164617 0.572498 0.033 Uiso 1 1 calc R U . . .
H43C H 0.523118 0.186995 0.429064 0.033 Uiso 1 1 calc R U . . .
C44 C 0.43014(13) 0.18526(14) 0.4940(7) 0.0234(12) Uani 1 1 d . . . . .
H44A H 0.409357 0.203028 0.475792 0.035 Uiso 1 1 calc R U . . .
H44B H 0.430326 0.177207 0.612039 0.035 Uiso 1 1 calc R U . . .
H44C H 0.426733 0.163225 0.421061 0.035 Uiso 1 1 calc R U . . .
N45 N 0.46494(10) 0.22277(11) 0.2746(6) 0.0169(9) Uani 1 1 d . . . . .
C46 C 0.46310(13) 0.19711(12) 0.1262(6) 0.0174(12) Uani 1 1 d . . . . .
C47 C 0.49735(13) 0.18435(12) 0.0573(7) 0.0174(11) Uani 1 1 d . . . . .
C48 C 0.49548(13) 0.15598(12) -0.0631(7) 0.0194(12) Uani 1 1 d . . . . .
H48 H 0.518112 0.147141 -0.113580 0.023 Uiso 1 1 calc R U . . .
C49 C 0.46127(13) 0.14026(13) -0.1111(7) 0.0194(12) Uani 1 1 d . . . . .
H49 H 0.460719 0.119948 -0.189115 0.023 Uiso 1 1 calc R U . . .
C50 C 0.42799(13) 0.15426(12) -0.0452(7) 0.0185(11) Uani 1 1 d . . . . .
H50 H 0.404717 0.143747 -0.081509 0.022 Uiso 1 1 calc R U . . .
C51 C 0.42753(13) 0.18349(12) 0.0737(7) 0.0168(11) Uani 1 1 d . . . . .
C52 C 0.53608(13) 0.20118(13) 0.0930(7) 0.0213(12) Uani 1 1 d . . . . .
H52 H 0.533681 0.218884 0.190486 0.026 Uiso 1 1 calc R U . . .
C53 C 0.56575(13) 0.17127(14) 0.1377(7) 0.0267(13) Uani 1 1 d . . . . .
H53A H 0.570392 0.155199 0.039395 0.040 Uiso 1 1 calc R U . . .
H53B H 0.556503 0.155780 0.231180 0.040 Uiso 1 1 calc R U . . .
H53C H 0.589282 0.183723 0.170860 0.040 Uiso 1 1 calc R U . . .
C54 C 0.54984(14) 0.22377(14) -0.0607(7) 0.0286(13) Uani 1 1 d . . . . .
H54A H 0.553659 0.206634 -0.156016 0.043 Uiso 1 1 calc R U . . .
H54B H 0.573718 0.236288 -0.033276 0.043 Uiso 1 1 calc R U . . .
H54C H 0.530915 0.242764 -0.090643 0.043 Uiso 1 1 calc R U . . .
C55 C 0.38892(12) 0.19908(13) 0.1194(7) 0.0201(12) Uani 1 1 d . . . . .
H55 H 0.392134 0.219563 0.204794 0.024 Uiso 1 1 calc R U . . .
C56 C 0.37063(14) 0.21580(14) -0.0393(8) 0.0299(14) Uani 1 1 d . . . . .
H56A H 0.388136 0.233597 -0.092257 0.045 Uiso 1 1 calc R U . . .
H56B H 0.347345 0.228992 -0.008266 0.045 Uiso 1 1 calc R U . . .
H56C H 0.364725 0.195468 -0.118640 0.045 Uiso 1 1 calc R U . . .
C57 C 0.36208(14) 0.16902(14) 0.1910(8) 0.0300(14) Uani 1 1 d . . . . .
H57A H 0.356167 0.150526 0.103210 0.045 Uiso 1 1 calc R U . . .
H57B H 0.338746 0.181109 0.229369 0.045 Uiso 1 1 calc R U . . .
H57C H 0.374228 0.156264 0.286172 0.045 Uiso 1 1 calc R U . . .
O58 O 0.45114(9) 0.26477(8) -0.0618(5) 0.0215(8) Uani 1 1 d . . . . .
C59 C 0.42286(13) 0.32204(12) 0.1289(6) 0.0178(12) Uani 1 1 d . . . . .
C60 C 0.38620(14) 0.31058(13) 0.0936(8) 0.0289(13) Uani 1 1 d . . . . .
H60 H 0.381912 0.286777 0.042181 0.035 Uiso 1 1 calc R U . . .
C61 C 0.35589(14) 0.33356(14) 0.1328(8) 0.0340(15) Uani 1 1 d . . . . .
H61 H 0.330926 0.325706 0.107030 0.041 Uiso 1 1 calc R U . . .
C62 C 0.36204(15) 0.36792(14) 0.2095(8) 0.0325(15) Uani 1 1 d . . . . .
H62 H 0.341198 0.383259 0.240519 0.039 Uiso 1 1 calc R U . . .
C63 C 0.39836(15) 0.38013(14) 0.2413(7) 0.0293(14) Uani 1 1 d . . . . .
H63 H 0.402503 0.404307 0.289413 0.035 Uiso 1 1 calc R U . . .
C64 C 0.42864(14) 0.35714(13) 0.2032(7) 0.0224(12) Uani 1 1 d . . . . .
H64 H 0.453560 0.365324 0.227746 0.027 Uiso 1 1 calc R U . . .
C65 C 0.50395(14) 0.31332(12) 0.0767(7) 0.0221(12) Uani 1 1 d . . . . .
C66 C 0.53627(14) 0.30238(14) 0.1637(8) 0.0298(14) Uani 1 1 d . . . . .
H66 H 0.535178 0.282138 0.241923 0.036 Uiso 1 1 calc R U . . .
C67 C 0.56993(15) 0.32104(15) 0.1360(9) 0.0378(16) Uani 1 1 d . . . . .
H67 H 0.591924 0.313735 0.196109 0.045 Uiso 1 1 calc R U . . .
C68 C 0.57175(16) 0.35010(15) 0.0218(9) 0.0398(17) Uani 1 1 d . . . . .
H68 H 0.595129 0.362497 0.002813 0.048 Uiso 1 1 calc R U . . .
C69 C 0.54041(16) 0.36142(15) -0.0649(8) 0.0374(16) Uani 1 1 d . . . . .
H69 H 0.541913 0.381800 -0.142239 0.045 Uiso 1 1 calc R U . . .
C70 C 0.50661(15) 0.34307(13) -0.0392(8) 0.0295(14) Uani 1 1 d . . . . .
H70 H 0.484891 0.350642 -0.100684 0.035 Uiso 1 1 calc R U . . .
B71 B 0.21187(15) 0.25210(15) 0.9232(9) 0.0200(13) Uani 1 1 d . . . . .
C72 C 0.24795(12) 0.25036(12) 0.7895(7) 0.0190(12) Uani 1 1 d . . . . .
C73 C 0.27665(13) 0.27649(13) 0.7684(7) 0.0204(12) Uani 1 1 d . . . . .
C74 C 0.30602(14) 0.27292(14) 0.6547(8) 0.0262(13) Uani 1 1 d . . . . .
C75 C 0.30761(13) 0.24188(14) 0.5550(7) 0.0251(13) Uani 1 1 d . . . . .
C76 C 0.28009(13) 0.21516(13) 0.5646(7) 0.0226(12) Uani 1 1 d . . . . .
C77 C 0.25089(13) 0.21991(13) 0.6804(7) 0.0211(12) Uani 1 1 d . . . . .
C78 C 0.21133(12) 0.21561(13) 1.0500(7) 0.0187(12) Uani 1 1 d . . . . .
C79 C 0.23918(13) 0.18836(13) 1.0713(7) 0.0218(12) Uani 1 1 d . . . . .
C80 C 0.23736(14) 0.15853(13) 1.1826(7) 0.0247(13) Uani 1 1 d . . . . .
C81 C 0.20688(14) 0.15543(13) 1.2890(7) 0.0253(13) Uani 1 1 d . . . . .
C82 C 0.17909(14) 0.18240(14) 1.2804(7) 0.0251(12) Uani 1 1 d . . . . .
C83 C 0.18188(13) 0.21119(13) 1.1666(7) 0.0215(12) Uani 1 1 d . . . . .
C84 C 0.17475(13) 0.25315(12) 0.7937(7) 0.0200(12) Uani 1 1 d . . . . .
C85 C 0.14701(14) 0.22572(14) 0.7730(7) 0.0233(12) Uani 1 1 d . . . . .
C86 C 0.11756(14) 0.22806(15) 0.6593(8) 0.0290(14) Uani 1 1 d . . . . .
C87 C 0.11420(14) 0.25940(15) 0.5598(8) 0.0288(13) Uani 1 1 d . . . . .
C88 C 0.14099(14) 0.28719(14) 0.5702(7) 0.0264(13) Uani 1 1 d . . . . .
C89 C 0.16992(14) 0.28326(13) 0.6846(7) 0.0233(13) Uani 1 1 d . . . . .
C90 C 0.21364(13) 0.28892(13) 1.0503(7) 0.0199(12) Uani 1 1 d . . . . .
C91 C 0.18673(14) 0.31720(13) 1.0728(8) 0.0250(13) Uani 1 1 d . . . . .
C92 C 0.19083(15) 0.34667(13) 1.1837(7) 0.0277(13) Uani 1 1 d . . . . .
C93 C 0.22197(15) 0.34940(14) 1.2853(8) 0.0295(13) Uani 1 1 d . . . . .
C94 C 0.24925(14) 0.32153(14) 1.2717(8) 0.0271(13) Uani 1 1 d . . . . .
C95 C 0.24414(13) 0.29263(13) 1.1607(7) 0.0216(12) Uani 1 1 d . . . . .
F96 F 0.27711(8) 0.30903(7) 0.8599(4) 0.0280(7) Uani 1 1 d . . . . .
F97 F 0.33353(8) 0.29932(8) 0.6470(5) 0.0382(9) Uani 1 1 d . . . . .
F98 F 0.33652(8) 0.23753(8) 0.4427(5) 0.0418(9) Uani 1 1 d . . . . .
F99 F 0.28191(8) 0.18374(8) 0.4681(4) 0.0347(8) Uani 1 1 d . . . . .
F100 F 0.22511(7) 0.19156(7) 0.6864(4) 0.0298(8) Uani 1 1 d . . . . .
F101 F 0.27137(7) 0.18920(7) 0.9779(4) 0.0266(7) Uani 1 1 d . . . . .
F102 F 0.26555(8) 0.13323(7) 1.1912(4) 0.0327(8) Uani 1 1 d . . . . .
F103 F 0.20472(8) 0.12698(8) 1.4012(4) 0.0371(8) Uani 1 1 d . . . . .
F104 F 0.14883(8) 0.17990(8) 1.3848(4) 0.0343(8) Uani 1 1 d . . . . .
F105 F 0.15268(7) 0.23634(7) 1.1624(4) 0.0283(7) Uani 1 1 d . . . . .
F106 F 0.14844(8) 0.19281(7) 0.8624(4) 0.0292(8) Uani 1 1 d . . . . .
F107 F 0.09175(8) 0.20013(8) 0.6485(4) 0.0389(9) Uani 1 1 d . . . . .
F108 F 0.08524(8) 0.26206(9) 0.4481(5) 0.0424(9) Uani 1 1 d . . . . .
F109 F 0.13809(9) 0.31805(8) 0.4717(4) 0.0410(9) Uani 1 1 d . . . . .
F110 F 0.19554(8) 0.31212(7) 0.6882(4) 0.0291(7) Uani 1 1 d . . . . .
F111 F 0.15390(8) 0.31660(8) 0.9865(4) 0.0322(8) Uani 1 1 d . . . . .
F112 F 0.16317(9) 0.37305(8) 1.1988(4) 0.0420(9) Uani 1 1 d . . . . .
F113 F 0.22694(9) 0.37850(8) 1.3915(4) 0.0448(9) Uani 1 1 d . . . . .
F114 F 0.28067(8) 0.32364(8) 1.3688(4) 0.0369(8) Uani 1 1 d . . . . .
F115 F 0.27266(7) 0.26691(7) 1.1533(4) 0.0275(7) Uani 1 1 d . . . . .
B116 B 0.500000 0.500000 0.0690(11) 0.0195(19) Uani 1 2 d S T P . .
C117 C 0.48323(14) 0.53297(12) 0.1939(7) 0.0209(12) Uani 1 1 d . . . . .
C118 C 0.50698(14) 0.55117(14) 0.3074(7) 0.0257(13) Uani 1 1 d . . . . .
C119 C 0.49632(15) 0.57982(13) 0.4135(7) 0.0278(14) Uani 1 1 d . . . . .
C120 C 0.45926(15) 0.59150(14) 0.4159(7) 0.0273(13) Uani 1 1 d . . . . .
C121 C 0.43415(14) 0.57436(14) 0.3124(7) 0.0240(13) Uani 1 1 d . . . . .
C122 C 0.44612(14) 0.54534(13) 0.2070(7) 0.0232(13) Uani 1 1 d . . . . .
C123 C 0.46788(13) 0.48318(13) -0.0659(7) 0.0229(12) Uani 1 1 d . . . . .
C124 C 0.45159(14) 0.50711(14) -0.1847(7) 0.0256(13) Uani 1 1 d . . . . .
C125 C 0.42748(14) 0.49563(14) -0.3087(7) 0.0265(13) Uani 1 1 d . . . . .
C126 C 0.41798(14) 0.45834(15) -0.3220(7) 0.0271(13) Uani 1 1 d . . . . .
C127 C 0.43305(14) 0.43315(14) -0.2107(8) 0.0289(14) Uani 1 1 d . . . . .
C128 C 0.45748(14) 0.44595(13) -0.0884(7) 0.0234(13) Uani 1 1 d . . . . .
F129 F 0.54445(7) 0.54157(7) 0.3077(4) 0.0288(8) Uani 1 1 d . . . . .
F130 F 0.52203(9) 0.59681(8) 0.5153(4) 0.0355(8) Uani 1 1 d . . . . .
F131 F 0.44843(9) 0.61944(8) 0.5198(4) 0.0402(9) Uani 1 1 d . . . . .
F132 F 0.39730(8) 0.58438(8) 0.3130(4) 0.0358(8) Uani 1 1 d . . . . .
F133 F 0.41824(7) 0.52909(8) 0.1157(4) 0.0326(8) Uani 1 1 d . . . . .
F134 F 0.45904(8) 0.54478(7) -0.1779(4) 0.0296(8) Uani 1 1 d . . . . .
F135 F 0.41218(8) 0.52084(8) -0.4178(4) 0.0357(8) Uani 1 1 d . . . . .
F136 F 0.39429(8) 0.44660(9) -0.4445(4) 0.0407(9) Uani 1 1 d . . . . .
F137 F 0.42415(8) 0.39617(8) -0.2215(5) 0.0394(8) Uani 1 1 d . . . . .
F138 F 0.47211(8) 0.41839(7) 0.0100(4) 0.0328(8) Uani 1 1 d . . . . .
B139 B 0.500000 0.000000 0.7929(11) 0.0192(19) Uani 1 2 d S T P . .
C140 C 0.53070(12) 0.02049(13) 0.6654(7) 0.0175(11) Uani 1 1 d . . . . .
C141 C 0.53756(13) 0.05870(13) 0.6470(7) 0.0211(12) Uani 1 1 d . . . . .
C142 C 0.56346(14) 0.07398(13) 0.5382(7) 0.0242(13) Uani 1 1 d . . . . .
C143 C 0.58412(14) 0.05080(14) 0.4348(7) 0.0246(13) Uani 1 1 d . . . . .
C144 C 0.57764(13) 0.01240(14) 0.4429(7) 0.0222(12) Uani 1 1 d . . . . .
C145 C 0.55144(14) -0.00132(13) 0.5541(7) 0.0238(12) Uani 1 1 d . . . . .
C146 C 0.47987(13) 0.03000(12) 0.9269(7) 0.0186(12) Uani 1 1 d . . . . .
C147 C 0.44149(13) 0.03545(13) 0.9519(7) 0.0205(12) Uani 1 1 d . . . . .
C148 C 0.42629(14) 0.05891(14) 1.0724(8) 0.0244(12) Uani 1 1 d . . . . .
C149 C 0.44954(15) 0.07751(13) 1.1827(7) 0.0254(13) Uani 1 1 d . . . . .
C150 C 0.48813(14) 0.07269(13) 1.1666(7) 0.0212(12) Uani 1 1 d . . . . .
C151 C 0.50184(13) 0.04967(13) 1.0410(7) 0.0211(12) Uani 1 1 d . . . . .
F152 F 0.51824(8) 0.08472(7) 0.7380(4) 0.0276(7) Uani 1 1 d . . . . .
F153 F 0.56856(8) 0.11173(7) 0.5287(4) 0.0317(8) Uani 1 1 d . . . . .
F154 F 0.60949(8) 0.06471(8) 0.3243(4) 0.0345(8) Uani 1 1 d . . . . .
F155 F 0.59753(8) -0.01119(8) 0.3421(4) 0.0320(8) Uani 1 1 d . . . . .
F156 F 0.54727(7) -0.03955(7) 0.5581(4) 0.0271(7) Uani 1 1 d . . . . .
F157 F 0.54024(7) 0.04672(7) 1.0325(4) 0.0270(7) Uani 1 1 d . . . . .
F158 F 0.51179(8) 0.09149(8) 1.2694(4) 0.0314(7) Uani 1 1 d . . . . .
F159 F 0.43584(8) 0.10037(7) 1.3025(4) 0.0329(8) Uani 1 1 d . . . . .
F160 F 0.38842(7) 0.06316(7) 1.0872(4) 0.0336(8) Uani 1 1 d . . . . .
F161 F 0.41548(7) 0.01691(8) 0.8566(4) 0.0283(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
P1 O23 1.469(4) . ?
P1 C30 1.791(5) . ?
P1 C24 1.799(5) . ?
P1 C2 1.881(5) . ?
C2 N10 1.296(6) . ?
C2 C3 1.524(7) . ?
C3 C6 1.537(7) . ?
C3 C4 1.545(7) . ?
C3 C5 1.556(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.521(7) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C9 1.515(6) . ?
C7 C8 1.531(6) . ?
C7 N10 1.553(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C11 1.488(6) . ?
C11 C16 1.399(6) . ?
C11 C12 1.403(6) . ?
C12 C13 1.399(7) . ?
C12 C17 1.517(7) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9500 . ?
C16 C20 1.541(6) . ?
C17 C18 1.529(7) . ?
C17 C19 1.547(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.534(7) . ?
C20 C22 1.535(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.394(7) . ?
C24 C29 1.398(7) . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.393(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.376(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
P36 O58 1.472(4) . ?
P36 C65 1.792(5) . ?
P36 C59 1.799(5) . ?
P36 C37 1.884(5) . ?
C37 N45 1.297(6) . ?
C37 C38 1.520(7) . ?
C38 C41 1.527(7) . ?
C38 C40 1.547(6) . ?
C38 C39 1.556(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.515(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.527(6) . ?
C42 C44 1.529(6) . ?
C42 N45 1.552(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N45 C46 1.491(6) . ?
C46 C47 1.406(6) . ?
C46 C51 1.413(6) . ?
C47 C48 1.389(7) . ?
C47 C52 1.524(6) . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(6) . ?
C50 H50 0.9500 . ?
C51 C55 1.520(6) . ?
C52 C53 1.535(6) . ?
C52 C54 1.539(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.536(7) . ?
C55 C57 1.538(7) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 C60 1.390(6) . ?
C59 C64 1.393(6) . ?
C60 C61 1.384(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.393(7) . ?
C65 C70 1.403(7) . ?
C66 C67 1.382(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.367(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
B71 C78 1.640(8) . ?
B71 C90 1.652(8) . ?
B71 C72 1.663(7) . ?
B71 C84 1.670(8) . ?
C72 C73 1.386(6) . ?
C72 C77 1.388(7) . ?
C73 F96 1.364(5) . ?
C73 C74 1.384(7) . ?
C74 F97 1.353(5) . ?
C74 C75 1.357(7) . ?
C75 C76 1.362(6) . ?
C75 F98 1.367(6) . ?
C76 F99 1.354(5) . ?
C76 C77 1.394(7) . ?
C77 F100 1.359(5) . ?
C78 C79 1.392(6) . ?
C78 C83 1.404(7) . ?
C79 F101 1.361(5) . ?
C79 C80 1.380(7) . ?
C80 F102 1.345(5) . ?
C80 C81 1.376(7) . ?
C81 F103 1.349(6) . ?
C81 C82 1.375(7) . ?
C82 F104 1.358(6) . ?
C82 C83 1.367(7) . ?
C83 F105 1.367(5) . ?
C84 C89 1.385(7) . ?
C84 C85 1.393(6) . ?
C85 F106 1.367(5) . ?
C85 C86 1.382(7) . ?
C86 F107 1.351(5) . ?
C86 C87 1.369(7) . ?
C87 F108 1.359(6) . ?
C87 C88 1.371(7) . ?
C88 F109 1.349(6) . ?
C88 C89 1.377(7) . ?
C89 F110 1.368(5) . ?
C90 C91 1.396(6) . ?
C90 C95 1.398(7) . ?
C91 F111 1.350(6) . ?
C91 C92 1.375(7) . ?
C92 F112 1.360(5) . ?
C92 C93 1.371(8) . ?
C93 F113 1.344(6) . ?
C93 C94 1.387(7) . ?
C94 F114 1.356(6) . ?
C94 C95 1.364(7) . ?
C95 F115 1.363(5) . ?
B116 C117 1.644(7) . ?
B116 C117 1.644(7) 2_665 ?
B116 C123 1.673(8) . ?
B116 C123 1.673(8) 2_665 ?
C117 C122 1.390(7) . ?
C117 C118 1.392(7) . ?
C118 F129 1.371(5) . ?
C118 C119 1.373(7) . ?
C119 F130 1.358(6) . ?
C119 C120 1.377(7) . ?
C120 F131 1.345(6) . ?
C120 C121 1.355(7) . ?
C121 F132 1.354(5) . ?
C121 C122 1.392(7) . ?
C122 F133 1.355(5) . ?
C123 C128 1.382(6) . ?
C123 C124 1.394(7) . ?
C124 F134 1.363(5) . ?
C124 C125 1.366(7) . ?
C125 F135 1.358(6) . ?
C125 C126 1.369(7) . ?
C126 F136 1.351(6) . ?
C126 C127 1.366(8) . ?
C127 F137 1.351(5) . ?
C127 C128 1.378(7) . ?
C128 F138 1.355(6) . ?
B139 C140 1.654(7) 2_655 ?
B139 C140 1.654(7) . ?
B139 C146 1.665(7) 2_655 ?
B139 C146 1.666(7) . ?
C140 C141 1.385(6) . ?
C140 C145 1.386(7) . ?
C141 F152 1.358(5) . ?
C141 C142 1.372(7) . ?
C142 F153 1.353(5) . ?
C142 C143 1.373(7) . ?
C143 F154 1.350(6) . ?
C143 C144 1.383(6) . ?
C144 F155 1.355(5) . ?
C144 C145 1.370(7) . ?
C145 F156 1.364(5) . ?
C146 C151 1.383(7) . ?
C146 C147 1.388(6) . ?
C147 F161 1.362(5) . ?
C147 C148 1.377(7) . ?
C148 F160 1.356(5) . ?
C148 C149 1.372(7) . ?
C149 F159 1.341(6) . ?
C149 C150 1.384(7) . ?
C150 F158 1.347(6) . ?
C150 C151 1.377(7) . ?
C151 F157 1.366(5) . ?

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
O23 P1 C30 114.6(2) . . ?
O23 P1 C24 112.4(2) . . ?
C30 P1 C24 109.7(2) . . ?
O23 P1 C2 111.2(2) . . ?
C30 P1 C2 104.3(2) . . ?
C24 P1 C2 103.8(2) . . ?
N10 C2 C3 111.4(4) . . ?
N10 C2 P1 121.3(4) . . ?
C3 C2 P1 127.3(3) . . ?
C2 C3 C6 102.1(4) . . ?
C2 C3 C4 117.7(4) . . ?
C6 C3 C4 110.3(4) . . ?
C2 C3 C5 107.9(4) . . ?
C6 C3 C5 111.9(4) . . ?
C4 C3 C5 106.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 107.0(5) . . ?
C7 C6 H6A 110.3 . . ?
C3 C6 H6A 110.3 . . ?
C7 C6 H6AB 110.3 . . ?
C3 C6 H6AB 110.3 . . ?
H6A C6 H6AB 108.6 . . ?
C9 C7 C6 110.2(4) . . ?
C9 C7 C8 110.0(4) . . ?
C6 C7 C8 115.3(4) . . ?
C9 C7 N10 110.2(4) . . ?
C6 C7 N10 101.2(4) . . ?
C8 C7 N10 109.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 N10 C11 129.3(4) . . ?
C2 N10 C7 112.8(4) . . ?
C11 N10 C7 117.8(3) . . ?
C16 C11 C12 122.6(5) . . ?
C16 C11 N10 119.3(4) . . ?
C12 C11 N10 117.6(4) . . ?
C13 C12 C11 117.0(5) . . ?
C13 C12 C17 116.4(4) . . ?
C11 C12 C17 126.4(4) . . ?
C14 C13 C12 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.8(5) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 117.1(4) . . ?
C15 C16 C20 116.3(4) . . ?
C11 C16 C20 126.4(4) . . ?
C12 C17 C18 113.4(4) . . ?
C12 C17 C19 109.6(4) . . ?
C18 C17 C19 109.3(4) . . ?
C12 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 107.7(4) . . ?
C21 C20 C16 108.9(4) . . ?
C22 C20 C16 114.1(4) . . ?
C21 C20 H20 108.7 . . ?
C22 C20 H20 108.7 . . ?
C16 C20 H20 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 C29 119.4(4) . . ?
C25 C24 P1 123.5(4) . . ?
C29 C24 P1 117.1(4) . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C35 C30 C31 118.8(5) . . ?
C35 C30 P1 124.3(4) . . ?
C31 C30 P1 116.4(4) . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.6(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 120.6(5) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
O58 P36 C65 115.8(2) . . ?
O58 P36 C59 112.4(2) . . ?
C65 P36 C59 108.8(2) . . ?
O58 P36 C37 110.4(2) . . ?
C65 P36 C37 104.0(2) . . ?
C59 P36 C37 104.5(2) . . ?
N45 C37 C38 111.5(4) . . ?
N45 C37 P36 121.4(4) . . ?
C38 C37 P36 127.0(3) . . ?
C37 C38 C41 101.3(4) . . ?
C37 C38 C40 117.0(4) . . ?
C41 C38 C40 109.6(4) . . ?
C37 C38 C39 108.7(4) . . ?
C41 C38 C39 112.9(4) . . ?
C40 C38 C39 107.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C38 107.1(4) . . ?
C42 C41 H41A 110.3 . . ?
C38 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C38 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 112.1(4) . . ?
C41 C42 C44 114.8(4) . . ?
C43 C42 C44 108.8(4) . . ?
C41 C42 N45 100.4(4) . . ?
C43 C42 N45 111.2(4) . . ?
C44 C42 N45 109.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 N45 C46 129.9(4) . . ?
C37 N45 C42 112.4(4) . . ?
C46 N45 C42 117.7(3) . . ?
C47 C46 C51 123.1(4) . . ?
C47 C46 N45 117.8(4) . . ?
C51 C46 N45 118.8(4) . . ?
C48 C47 C46 117.4(4) . . ?
C48 C47 C52 117.1(4) . . ?
C46 C47 C52 125.4(4) . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 122.0(4) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 116.2(4) . . ?
C50 C51 C55 116.1(4) . . ?
C46 C51 C55 127.5(4) . . ?
C47 C52 C53 112.9(4) . . ?
C47 C52 C54 110.0(4) . . ?
C53 C52 C54 109.0(4) . . ?
C47 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C54 C52 H52 108.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 108.9(4) . . ?
C51 C55 C57 113.1(4) . . ?
C56 C55 C57 108.1(4) . . ?
C51 C55 H55 108.9 . . ?
C56 C55 H55 108.9 . . ?
C57 C55 H55 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C59 C64 119.0(4) . . ?
C60 C59 P36 116.7(3) . . ?
C64 C59 P36 124.3(4) . . ?
C61 C60 C59 120.5(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C59 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
C66 C65 C70 118.6(5) . . ?
C66 C65 P36 124.4(4) . . ?
C70 C65 P36 116.6(4) . . ?
C67 C66 C65 119.8(5) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C68 C67 C66 120.3(6) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 C67 121.0(5) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 119.5(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C65 120.7(5) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C78 B71 C90 104.4(5) . . ?
C78 B71 C72 111.8(4) . . ?
C90 B71 C72 113.0(4) . . ?
C78 B71 C84 112.7(4) . . ?
C90 B71 C84 112.9(4) . . ?
C72 B71 C84 102.3(4) . . ?
C73 C72 C77 112.9(4) . . ?
C73 C72 B71 128.0(4) . . ?
C77 C72 B71 119.0(4) . . ?
F96 C73 C74 114.6(4) . . ?
F96 C73 C72 120.7(4) . . ?
C74 C73 C72 124.7(5) . . ?
F97 C74 C75 120.3(5) . . ?
F97 C74 C73 120.5(5) . . ?
C75 C74 C73 119.1(4) . . ?
C74 C75 C76 120.1(5) . . ?
C74 C75 F98 120.2(4) . . ?
C76 C75 F98 119.6(5) . . ?
F99 C76 C75 120.5(5) . . ?
F99 C76 C77 120.5(4) . . ?
C75 C76 C77 119.0(5) . . ?
F100 C77 C72 120.2(4) . . ?
F100 C77 C76 115.6(4) . . ?
C72 C77 C76 124.1(4) . . ?
C79 C78 C83 111.7(5) . . ?
C79 C78 B71 127.9(4) . . ?
C83 C78 B71 120.1(4) . . ?
F101 C79 C80 113.9(4) . . ?
F101 C79 C78 120.9(4) . . ?
C80 C79 C78 125.3(5) . . ?
F102 C80 C81 119.9(5) . . ?
F102 C80 C79 120.6(5) . . ?
C81 C80 C79 119.4(5) . . ?
F103 C81 C82 120.8(5) . . ?
F103 C81 C80 120.7(4) . . ?
C82 C81 C80 118.5(5) . . ?
F104 C82 C83 120.6(4) . . ?
F104 C82 C81 119.3(5) . . ?
C83 C82 C81 120.0(5) . . ?
F105 C83 C82 116.7(4) . . ?
F105 C83 C78 118.3(4) . . ?
C82 C83 C78 125.0(4) . . ?
C89 C84 C85 112.2(5) . . ?
C89 C84 B71 120.0(4) . . ?
C85 C84 B71 127.8(4) . . ?
F106 C85 C86 114.7(4) . . ?
F106 C85 C84 120.6(4) . . ?
C86 C85 C84 124.6(5) . . ?
F107 C86 C87 120.0(5) . . ?
F107 C86 C85 120.6(5) . . ?
C87 C86 C85 119.4(5) . . ?
F108 C87 C86 119.9(5) . . ?
F108 C87 C88 120.8(5) . . ?
C86 C87 C88 119.2(5) . . ?
F109 C88 C87 119.7(5) . . ?
F109 C88 C89 121.4(5) . . ?
C87 C88 C89 118.9(5) . . ?
F110 C89 C88 115.6(4) . . ?
F110 C89 C84 118.8(4) . . ?
C88 C89 C84 125.6(5) . . ?
C91 C90 C95 112.4(5) . . ?
C91 C90 B71 128.4(5) . . ?
C95 C90 B71 119.1(4) . . ?
F111 C91 C92 115.3(4) . . ?
F111 C91 C90 120.8(5) . . ?
C92 C91 C90 123.8(5) . . ?
F112 C92 C93 118.7(5) . . ?
F112 C92 C91 120.2(5) . . ?
C93 C92 C91 121.1(5) . . ?
F113 C93 C92 121.9(5) . . ?
F113 C93 C94 120.3(5) . . ?
C92 C93 C94 117.7(5) . . ?
F114 C94 C95 121.2(5) . . ?
F114 C94 C93 119.2(5) . . ?
C95 C94 C93 119.6(5) . . ?
F115 C95 C94 115.6(4) . . ?
F115 C95 C90 118.9(4) . . ?
C94 C95 C90 125.3(4) . . ?
C117 B116 C117 105.8(6) . 2_665 ?
C117 B116 C123 113.2(2) . . ?
C117 B116 C123 112.2(2) 2_665 . ?
C117 B116 C123 112.2(2) . 2_665 ?
C117 B116 C123 113.2(2) 2_665 2_665 ?
C123 B116 C123 100.4(6) . 2_665 ?
C122 C117 C118 112.1(4) . . ?
C122 C117 B116 127.7(4) . . ?
C118 C117 B116 120.1(4) . . ?
F129 C118 C119 116.7(5) . . ?
F129 C118 C117 118.2(5) . . ?
C119 C118 C117 125.0(5) . . ?
F130 C119 C118 120.6(5) . . ?
F130 C119 C120 119.9(5) . . ?
C118 C119 C120 119.6(5) . . ?
F131 C120 C121 121.0(5) . . ?
F131 C120 C119 120.1(5) . . ?
C121 C120 C119 118.9(5) . . ?
F132 C121 C120 120.9(5) . . ?
F132 C121 C122 119.4(5) . . ?
C120 C121 C122 119.7(5) . . ?
F133 C122 C117 121.0(4) . . ?
F133 C122 C121 114.5(4) . . ?
C117 C122 C121 124.5(5) . . ?
C128 C123 C124 112.6(5) . . ?
C128 C123 B116 127.2(4) . . ?
C124 C123 B116 119.8(4) . . ?
F134 C124 C125 116.2(5) . . ?
F134 C124 C123 119.3(5) . . ?
C125 C124 C123 124.4(5) . . ?
F135 C125 C124 120.9(5) . . ?
F135 C125 C126 119.3(5) . . ?
C124 C125 C126 119.9(5) . . ?
F136 C126 C127 120.5(5) . . ?
F136 C126 C125 120.4(5) . . ?
C127 C126 C125 119.1(5) . . ?
F137 C127 C126 120.2(5) . . ?
F137 C127 C128 120.8(5) . . ?
C126 C127 C128 119.1(5) . . ?
F138 C128 C127 114.1(4) . . ?
F138 C128 C123 120.8(5) . . ?
C127 C128 C123 125.0(5) . . ?
C140 B139 C140 104.6(6) 2_655 . ?
C140 B139 C146 113.1(2) 2_655 2_655 ?
C140 B139 C146 113.0(2) . 2_655 ?
C140 B139 C146 113.0(2) 2_655 . ?
C140 B139 C146 113.1(2) . . ?
C146 B139 C146 100.6(6) 2_655 . ?
C141 C140 C145 112.7(5) . . ?
C141 C140 B139 127.6(4) . . ?
C145 C140 B139 119.6(4) . . ?
F152 C141 C142 113.8(4) . . ?
F152 C141 C140 121.3(4) . . ?
C142 C141 C140 124.8(5) . . ?
F153 C142 C141 121.0(5) . . ?
F153 C142 C143 119.2(5) . . ?
C141 C142 C143 119.8(4) . . ?
F154 C143 C142 121.6(4) . . ?
F154 C143 C144 120.1(5) . . ?
C142 C143 C144 118.3(5) . . ?
F155 C144 C145 120.9(4) . . ?
F155 C144 C143 119.6(5) . . ?
C145 C144 C143 119.5(5) . . ?
F156 C145 C144 116.2(5) . . ?
F156 C145 C140 118.9(5) . . ?
C144 C145 C140 124.9(5) . . ?
C151 C146 C147 112.8(5) . . ?
C151 C146 B139 120.0(4) . . ?
C147 C146 B139 126.9(4) . . ?
F161 C147 C148 114.4(4) . . ?
F161 C147 C146 121.1(5) . . ?
C148 C147 C146 124.5(5) . . ?
F160 C148 C149 119.1(5) . . ?
F160 C148 C147 121.0(5) . . ?
C149 C148 C147 120.0(5) . . ?
F159 C149 C148 121.8(5) . . ?
F159 C149 C150 119.9(5) . . ?
C148 C149 C150 118.4(5) . . ?
F158 C150 C151 120.8(4) . . ?
F158 C150 C149 119.9(4) . . ?
C151 C150 C149 119.3(5) . . ?
F157 C151 C150 115.6(4) . . ?
F157 C151 C146 119.3(4) . . ?
C150 C151 C146 125.1(5) . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_rom93
_database_code_depnum_ccdc_archive 'CCDC 1967195'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H45 N O3 P'
_chemical_formula_sum            'C26 H45 N O3 P'
_chemical_formula_weight         450.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5438(3)
_cell_length_b                   9.7293(3)
_cell_length_c                   15.4360(5)
_cell_angle_alpha                90.3160(10)
_cell_angle_beta                 93.4380(10)
_cell_angle_gamma                110.9860(10)
_cell_volume                     1335.26(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15574
_cell_measurement_theta_min      1.322
_cell_measurement_theta_max      28.462

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            15574
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6695
_reflns_number_gt                5674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0459P)²+0.4033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6695
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21970(3) 0.13238(3) 0.32751(2) 0.01376(8) Uani 1 1 d . . . . .
O2 O 0.14745(10) -0.02094(9) 0.35386(5) 0.01966(19) Uani 1 1 d . . . . .
O3 O 0.21138(9) 0.24959(9) 0.39775(5) 0.01771(18) Uani 1 1 d . . . . .
C4 C 0.09786(14) 0.20942(14) 0.46176(8) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.024878 0.107298 0.448344 0.024 Uiso 1 1 calc R U . . .
C5 C 0.01609(19) 0.3167(2) 0.45594(11) 0.0419(4) Uani 1 1 d . . . . .
H5A H -0.032334 0.310339 0.397487 0.063 Uiso 1 1 calc R U . . .
H5B H 0.088036 0.416950 0.467894 0.063 Uiso 1 1 calc R U . . .
H5C H -0.060482 0.292301 0.498652 0.063 Uiso 1 1 calc R U . . .
C6 C 0.17678(16) 0.21479(16) 0.54995(8) 0.0279(3) Uani 1 1 d . . . . .
H6A H 0.228262 0.143838 0.550741 0.042 Uiso 1 1 calc R U . . .
H6B H 0.102821 0.189893 0.594190 0.042 Uiso 1 1 calc R U . . .
H6C H 0.250564 0.314113 0.562259 0.042 Uiso 1 1 calc R U . . .
O7 O 0.39448(9) 0.18695(9) 0.31763(5) 0.01733(18) Uani 1 1 d . . . . .
C8 C 0.50178(13) 0.19757(13) 0.39148(8) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.453894 0.201208 0.446895 0.022 Uiso 1 1 calc R U . . .
C9 C 0.54621(17) 0.06360(16) 0.38899(10) 0.0324(3) Uani 1 1 d . . . . .
H9A H 0.456635 -0.025393 0.392810 0.049 Uiso 1 1 calc R U . . .
H9B H 0.618272 0.069134 0.438071 0.049 Uiso 1 1 calc R U . . .
H9C H 0.592575 0.060058 0.334473 0.049 Uiso 1 1 calc R U . . .
C10 C 0.63197(16) 0.33934(15) 0.38214(10) 0.0311(3) Uani 1 1 d . . . . .
H10A H 0.676994 0.336454 0.327065 0.047 Uiso 1 1 calc R U . . .
H10B H 0.707480 0.351900 0.430383 0.047 Uiso 1 1 calc R U . . .
H10C H 0.596236 0.422023 0.382891 0.047 Uiso 1 1 calc R U . . .
C11 C 0.14678(13) 0.16644(12) 0.22573(7) 0.0152(2) Uani 1 1 d . . . . .
C12 C -0.00169(14) 0.06402(14) 0.18218(8) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.00616(17) -0.08552(14) 0.15609(9) 0.0290(3) Uani 1 1 d . . . . .
H13A H -0.085858 -0.143386 0.121445 0.043 Uiso 1 1 calc R U . . .
H13B H 0.015954 -0.138765 0.208443 0.043 Uiso 1 1 calc R U . . .
H13C H 0.093397 -0.069805 0.121737 0.043 Uiso 1 1 calc R U . . .
C14 C -0.13586(15) 0.03567(17) 0.23932(9) 0.0301(3) Uani 1 1 d . . . . .
H14A H -0.145283 0.129631 0.254854 0.045 Uiso 1 1 calc R U . . .
H14B H -0.119148 -0.013002 0.292272 0.045 Uiso 1 1 calc R U . . .
H14C H -0.228396 -0.027648 0.207150 0.045 Uiso 1 1 calc R U . . .
C15 C -0.01640(14) 0.15086(14) 0.10059(8) 0.0223(3) Uani 1 1 d . . . . .
H15A H 0.019924 0.113848 0.049929 0.027 Uiso 1 1 calc R U . . .
H15B H -0.122888 0.139148 0.087217 0.027 Uiso 1 1 calc R U . . .
C16 C 0.07956(13) 0.31407(14) 0.12030(8) 0.0180(2) Uani 1 1 d . . . . .
C17 C -0.01249(15) 0.39558(16) 0.16091(9) 0.0276(3) Uani 1 1 d . . . . .
H17A H 0.049344 0.500252 0.169048 0.041 Uiso 1 1 calc R U . . .
H17B H -0.044162 0.353795 0.217256 0.041 Uiso 1 1 calc R U . . .
H17C H -0.101451 0.384756 0.122385 0.041 Uiso 1 1 calc R U . . .
C18 C 0.14719(14) 0.39384(14) 0.03938(8) 0.0222(3) Uani 1 1 d . . . . .
H18A H 0.206108 0.342327 0.012990 0.033 Uiso 1 1 calc R U . . .
H18B H 0.212662 0.495084 0.055501 0.033 Uiso 1 1 calc R U . . .
H18C H 0.066234 0.395360 -0.002340 0.033 Uiso 1 1 calc R U . . .
N19 N 0.19735(10) 0.30083(10) 0.18497(6) 0.01354(19) Uani 1 1 d . . . . .
C20 C 0.35462(12) 0.39096(12) 0.18434(7) 0.0135(2) Uani 1 1 d . . . . .
C21 C 0.41245(14) 0.52482(12) 0.23262(8) 0.0176(2) Uani 1 1 d . . . . .
C22 C 0.56676(15) 0.60552(14) 0.23271(9) 0.0244(3) Uani 1 1 d . . . . .
H22 H 0.607596 0.696564 0.264519 0.029 Uiso 1 1 calc R U . . .
C23 C 0.66100(15) 0.55631(15) 0.18784(9) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.765874 0.611618 0.190038 0.033 Uiso 1 1 calc R U . . .
C24 C 0.60200(14) 0.42625(15) 0.13975(9) 0.0236(3) Uani 1 1 d . . . . .
H24 H 0.667343 0.393757 0.108168 0.028 Uiso 1 1 calc R U . . .
C25 C 0.44936(13) 0.34116(13) 0.13616(8) 0.0167(2) Uani 1 1 d . . . . .
C26 C 0.31498(16) 0.58554(14) 0.28304(8) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.211610 0.508993 0.282066 0.026 Uiso 1 1 calc R U . . .
C27 C 0.37461(18) 0.62309(15) 0.37811(9) 0.0297(3) Uani 1 1 d . . . . .
H27A H 0.475209 0.699548 0.380417 0.045 Uiso 1 1 calc R U . . .
H27B H 0.379926 0.534667 0.405974 0.045 Uiso 1 1 calc R U . . .
H27C H 0.306779 0.659033 0.408637 0.045 Uiso 1 1 calc R U . . .
C28 C 0.30402(19) 0.72368(15) 0.23934(10) 0.0337(3) Uani 1 1 d . . . . .
H28A H 0.264333 0.698967 0.178947 0.051 Uiso 1 1 calc R U . . .
H28B H 0.404164 0.800776 0.240707 0.051 Uiso 1 1 calc R U . . .
H28C H 0.236595 0.759167 0.270591 0.051 Uiso 1 1 calc R U . . .
C29 C 0.39310(15) 0.20032(14) 0.08040(8) 0.0207(3) Uani 1 1 d . . . . .
H29 H 0.280666 0.162278 0.077440 0.025 Uiso 1 1 calc R U . . .
C30 C 0.44522(19) 0.08065(16) 0.11979(9) 0.0310(3) Uani 1 1 d . . . . .
H30A H 0.406953 -0.008119 0.082123 0.047 Uiso 1 1 calc R U . . .
H30B H 0.406585 0.057317 0.177420 0.047 Uiso 1 1 calc R U . . .
H30C H 0.555383 0.116386 0.124963 0.047 Uiso 1 1 calc R U . . .
C31 C 0.44286(18) 0.22827(16) -0.01278(9) 0.0293(3) Uani 1 1 d . . . . .
H31A H 0.390827 0.139745 -0.049269 0.044 Uiso 1 1 calc R U . . .
H31B H 0.551737 0.252118 -0.012551 0.044 Uiso 1 1 calc R U . . .
H31C H 0.417750 0.310782 -0.035948 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.4730(8) . ?
P1 O7 1.5763(9) . ?
P1 O3 1.5949(9) . ?
P1 C11 1.7614(11) . ?
O3 C4 1.4603(14) . ?
C4 C6 1.5070(18) . ?
C4 C5 1.5105(19) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C8 1.4635(13) . ?
C8 C10 1.5044(18) . ?
C8 C9 1.5092(17) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N19 1.3899(14) . ?
C11 C12 1.5230(16) . ?
C12 C13 1.5362(19) . ?
C12 C14 1.5423(18) . ?
C12 C15 1.5476(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5403(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N19 1.4990(14) . ?
C16 C18 1.5258(17) . ?
C16 C17 1.5340(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N19 C20 1.4425(14) . ?
C20 C21 1.4076(16) . ?
C20 C25 1.4128(16) . ?
C21 C22 1.3989(18) . ?
C21 C26 1.5150(17) . ?
C22 C23 1.377(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3916(17) . ?
C24 H24 0.9500 . ?
C25 C29 1.5203(17) . ?
C26 C27 1.5349(18) . ?
C26 C28 1.5410(17) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5359(17) . ?
C29 C31 1.5370(18) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O2 P1 O7 116.37(5) . . ?
O2 P1 O3 112.87(5) . . ?
O7 P1 O3 100.77(5) . . ?
O2 P1 C11 112.79(5) . . ?
O7 P1 C11 103.65(5) . . ?
O3 P1 C11 109.35(5) . . ?
C4 O3 P1 121.42(7) . . ?
O3 C4 C6 108.02(10) . . ?
O3 C4 C5 107.93(11) . . ?
C6 C4 C5 112.27(12) . . ?
O3 C4 H4 109.5 . . ?
C6 C4 H4 109.5 . . ?
C5 C4 H4 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 O7 P1 122.07(7) . . ?
O7 C8 C10 106.20(9) . . ?
O7 C8 C9 108.47(10) . . ?
C10 C8 C9 113.06(11) . . ?
O7 C8 H8 109.7 . . ?
C10 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N19 C11 C12 111.06(9) . . ?
N19 C11 P1 124.49(8) . . ?
C12 C11 P1 123.04(8) . . ?
C11 C12 C13 111.67(11) . . ?
C11 C12 C14 113.23(11) . . ?
C13 C12 C14 108.15(11) . . ?
C11 C12 C15 101.40(9) . . ?
C13 C12 C15 110.54(11) . . ?
C14 C12 C15 111.79(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 107.42(10) . . ?
C16 C15 H15A 110.2 . . ?
C12 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C12 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N19 C16 C18 112.18(10) . . ?
N19 C16 C17 110.82(10) . . ?
C18 C16 C17 108.97(10) . . ?
N19 C16 C15 101.19(9) . . ?
C18 C16 C15 112.21(10) . . ?
C17 C16 C15 111.34(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 N19 C20 122.68(9) . . ?
C11 N19 C16 111.16(9) . . ?
C20 N19 C16 123.29(9) . . ?
C21 C20 C25 120.88(11) . . ?
C21 C20 N19 120.14(10) . . ?
C25 C20 N19 118.97(10) . . ?
C22 C21 C20 118.03(11) . . ?
C22 C21 C26 118.99(11) . . ?
C20 C21 C26 122.98(11) . . ?
C23 C22 C21 121.66(12) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.50(12) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 121.83(12) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 118.07(11) . . ?
C24 C25 C29 118.48(11) . . ?
C20 C25 C29 123.45(11) . . ?
C21 C26 C27 112.21(11) . . ?
C21 C26 C28 110.04(11) . . ?
C27 C26 C28 109.66(11) . . ?
C21 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 111.87(11) . . ?
C25 C29 C31 111.71(11) . . ?
C30 C29 C31 109.55(10) . . ?
C25 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_rom92
_database_code_depnum_ccdc_archive 'CCDC 1967194'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 N O P'
_chemical_formula_sum            'C32 H41 N O P'
_chemical_formula_weight         486.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1041 0.0961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.5072(3)
_cell_length_b                   14.0611(3)
_cell_length_c                   18.7738(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.5850(10)
_cell_angle_gamma                90
_cell_volume                     2696.09(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    30026
_cell_measurement_theta_min      1.828
_cell_measurement_theta_max      28.391

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            30026
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6723
_reflns_number_gt                5482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0498P)²+1.3710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6723
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.51240(3) 0.80161(2) 0.72881(2) 0.01202(9) Uani 1 1 d . . . . .
O2 O 0.52817(10) 0.90624(7) 0.73806(6) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.45846(13) 0.75793(10) 0.63389(7) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.55405(13) 0.78186(10) 0.58284(7) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.63617(15) 0.69454(11) 0.57287(8) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.578206 0.639949 0.557582 0.030 Uiso 1 1 calc R U . . .
H5B H 0.698078 0.679918 0.619357 0.030 Uiso 1 1 calc R U . . .
H5C H 0.684571 0.708084 0.535317 0.030 Uiso 1 1 calc R U . . .
C6 C 0.65013(14) 0.86450(11) 0.60762(8) 0.0185(3) Uani 1 1 d . . . . .
H6A H 0.700270 0.875950 0.570542 0.028 Uiso 1 1 calc R U . . .
H6B H 0.710220 0.848215 0.654346 0.028 Uiso 1 1 calc R U . . .
H6C H 0.601108 0.922011 0.613774 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45755(14) 0.80746(10) 0.50995(7) 0.0151(3) Uani 1 1 d . . . . .
H7A H 0.495262 0.857721 0.484200 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.439619 0.750858 0.477788 0.018 Uiso 1 1 calc R U . . .
C8 C 0.33050(13) 0.84289(10) 0.52800(7) 0.0141(3) Uani 1 1 d . . . . .
C9 C 0.33635(15) 0.95017(10) 0.54442(8) 0.0202(3) Uani 1 1 d . . . . .
H9A H 0.362722 0.984322 0.504698 0.030 Uiso 1 1 calc R U . . .
H9B H 0.400239 0.962164 0.590712 0.030 Uiso 1 1 calc R U . . .
H9C H 0.249834 0.972380 0.548294 0.030 Uiso 1 1 calc R U . . .
C10 C 0.21212(14) 0.82206(11) 0.46531(8) 0.0196(3) Uani 1 1 d . . . . .
H10A H 0.218825 0.858929 0.422041 0.029 Uiso 1 1 calc R U . . .
H10B H 0.131804 0.839804 0.480028 0.029 Uiso 1 1 calc R U . . .
H10C H 0.209737 0.754062 0.453601 0.029 Uiso 1 1 calc R U . . .
N11 N 0.32787(11) 0.78797(8) 0.59572(6) 0.0115(2) Uani 1 1 d . . . . .
C12 C 0.21750(13) 0.73163(9) 0.60312(7) 0.0128(3) Uani 1 1 d . . . . .
C13 C 0.12107(13) 0.77349(10) 0.63395(7) 0.0141(3) Uani 1 1 d . . . . .
C14 C 0.02056(15) 0.71663(11) 0.64784(8) 0.0200(3) Uani 1 1 d . . . . .
H14 H -0.045513 0.744757 0.667871 0.024 Uiso 1 1 calc R U . . .
C15 C 0.01538(16) 0.62024(11) 0.63300(9) 0.0240(3) Uani 1 1 d . . . . .
H15 H -0.050583 0.581813 0.645408 0.029 Uiso 1 1 calc R U . . .
C16 C 0.10732(15) 0.58019(11) 0.59985(8) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.101903 0.514309 0.588295 0.026 Uiso 1 1 calc R U . . .
C17 C 0.20734(14) 0.63414(10) 0.58308(7) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.12313(14) 0.87853(10) 0.65387(7) 0.0155(3) Uani 1 1 d . . . . .
H18 H 0.210365 0.904913 0.651381 0.019 Uiso 1 1 calc R U . . .
C19 C 0.01720(15) 0.93370(11) 0.59897(9) 0.0231(3) Uani 1 1 d . . . . .
H19A H 0.028616 0.923441 0.549216 0.035 Uiso 1 1 calc R U . . .
H19B H 0.025020 1.001704 0.610603 0.035 Uiso 1 1 calc R U . . .
H19C H -0.069549 0.911109 0.602107 0.035 Uiso 1 1 calc R U . . .
C20 C 0.10494(16) 0.89513(11) 0.73144(8) 0.0209(3) Uani 1 1 d . . . . .
H20A H 0.123239 0.961896 0.745044 0.031 Uiso 1 1 calc R U . . .
H20B H 0.165314 0.854202 0.765952 0.031 Uiso 1 1 calc R U . . .
H20C H 0.014604 0.879931 0.732992 0.031 Uiso 1 1 calc R U . . .
C21 C 0.29960(14) 0.58534(10) 0.54291(7) 0.0162(3) Uani 1 1 d . . . . .
H21 H 0.362308 0.634207 0.532884 0.019 Uiso 1 1 calc R U . . .
C22 C 0.22433(16) 0.54468(11) 0.46898(8) 0.0238(3) Uani 1 1 d . . . . .
H22A H 0.171012 0.594938 0.440366 0.036 Uiso 1 1 calc R U . . .
H22B H 0.167344 0.492853 0.477519 0.036 Uiso 1 1 calc R U . . .
H22C H 0.286648 0.520330 0.441915 0.036 Uiso 1 1 calc R U . . .
C23 C 0.37966(16) 0.50537(11) 0.58810(8) 0.0219(3) Uani 1 1 d . . . . .
H23A H 0.320292 0.456010 0.598045 0.033 Uiso 1 1 calc R U . . .
H23B H 0.430646 0.531289 0.634538 0.033 Uiso 1 1 calc R U . . .
H23C H 0.439157 0.477761 0.560573 0.033 Uiso 1 1 calc R U . . .
C24 C 0.40869(13) 0.75461(10) 0.78553(7) 0.0143(3) Uani 1 1 d . . . . .
C25 C 0.41511(15) 0.80492(11) 0.85053(8) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.463493 0.862532 0.859285 0.023 Uiso 1 1 calc R U . . .
C26 C 0.35121(16) 0.77123(12) 0.90240(8) 0.0244(3) Uani 1 1 d . . . . .
H26 H 0.357876 0.804841 0.947022 0.029 Uiso 1 1 calc R U . . .
C27 C 0.27778(17) 0.68859(12) 0.88895(9) 0.0253(3) Uani 1 1 d . . . . .
H27 H 0.232938 0.666140 0.924074 0.030 Uiso 1 1 calc R U . . .
C28 C 0.26947(15) 0.63848(11) 0.82439(8) 0.0220(3) Uani 1 1 d . . . . .
H28 H 0.218746 0.581940 0.815269 0.026 Uiso 1 1 calc R U . . .
C29 C 0.33544(14) 0.67104(10) 0.77299(8) 0.0169(3) Uani 1 1 d . . . . .
H29 H 0.330546 0.636128 0.729105 0.020 Uiso 1 1 calc R U . . .
C30 C 0.66404(14) 0.73680(10) 0.76347(7) 0.0161(3) Uani 1 1 d . . . . .
C31 C 0.77818(15) 0.78657(12) 0.79460(8) 0.0227(3) Uani 1 1 d . . . . .
H31 H 0.775596 0.853686 0.799908 0.027 Uiso 1 1 calc R U . . .
C32 C 0.89640(16) 0.73780(15) 0.81801(9) 0.0332(4) Uani 1 1 d . . . . .
H32 H 0.974078 0.771770 0.839505 0.040 Uiso 1 1 calc R U . . .
C33 C 0.90067(17) 0.64032(15) 0.80998(9) 0.0356(5) Uani 1 1 d . . . . .
H33 H 0.981737 0.607675 0.824843 0.043 Uiso 1 1 calc R U . . .
C34 C 0.78780(18) 0.59011(13) 0.78050(8) 0.0314(4) Uani 1 1 d . . . . .
H34 H 0.791067 0.523000 0.775371 0.038 Uiso 1 1 calc R U . . .
C35 C 0.66949(16) 0.63782(11) 0.75835(8) 0.0229(3) Uani 1 1 d . . . . .
H35 H 0.591471 0.602853 0.739525 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.4861(10) . ?
P1 C24 1.8174(14) . ?
P1 C30 1.8181(14) . ?
P1 C3 1.8439(13) . ?
C3 N11 1.4535(17) . ?
C3 C4 1.5790(18) . ?
C4 C5 1.537(2) . ?
C4 C6 1.538(2) . ?
C4 C7 1.5422(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5354(19) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 N11 1.4934(16) . ?
C8 C10 1.5266(19) . ?
C8 C9 1.5380(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N11 C12 1.4378(17) . ?
C12 C13 1.4084(19) . ?
C12 C17 1.4189(19) . ?
C13 C14 1.397(2) . ?
C13 C18 1.5225(19) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C21 1.5241(19) . ?
C18 C20 1.5305(19) . ?
C18 C19 1.538(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.535(2) . ?
C21 C22 1.537(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.394(2) . ?
C24 C25 1.3984(19) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.393(2) . ?
C30 C35 1.397(2) . ?
C31 C32 1.396(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 C24 110.94(6) . . ?
O2 P1 C30 112.96(7) . . ?
C24 P1 C30 101.76(6) . . ?
O2 P1 C3 116.31(6) . . ?
C24 P1 C3 110.77(6) . . ?
C30 P1 C3 102.91(6) . . ?
N11 C3 C4 107.47(10) . . ?
N11 C3 P1 114.83(9) . . ?
C4 C3 P1 114.88(9) . . ?
C5 C4 C6 107.04(12) . . ?
C5 C4 C7 110.45(11) . . ?
C6 C4 C7 109.88(11) . . ?
C5 C4 C3 111.03(11) . . ?
C6 C4 C3 116.31(11) . . ?
C7 C4 C3 102.06(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 107.72(11) . . ?
C8 C7 H7A 110.2 . . ?
C4 C7 H7A 110.2 . . ?
C8 C7 H7AB 110.2 . . ?
C4 C7 H7AB 110.2 . . ?
H7A C7 H7AB 108.5 . . ?
N11 C8 C10 112.49(11) . . ?
N11 C8 C7 102.19(10) . . ?
C10 C8 C7 111.15(11) . . ?
N11 C8 C9 110.15(11) . . ?
C10 C8 C9 109.25(12) . . ?
C7 C8 C9 111.50(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N11 C3 118.80(11) . . ?
C12 N11 C8 122.94(11) . . ?
C3 N11 C8 111.46(10) . . ?
C13 C12 C17 119.75(12) . . ?
C13 C12 N11 118.93(12) . . ?
C17 C12 N11 121.26(12) . . ?
C14 C13 C12 119.06(13) . . ?
C14 C13 C18 118.49(12) . . ?
C12 C13 C18 122.44(12) . . ?
C15 C14 C13 121.28(14) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.37(14) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.57(14) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 118.74(13) . . ?
C16 C17 C21 117.95(12) . . ?
C12 C17 C21 123.31(12) . . ?
C13 C18 C20 112.58(11) . . ?
C13 C18 C19 111.00(12) . . ?
C20 C18 C19 109.17(12) . . ?
C13 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.70(12) . . ?
C17 C21 C22 111.23(12) . . ?
C23 C21 C22 109.00(12) . . ?
C17 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.03(13) . . ?
C29 C24 P1 126.22(10) . . ?
C25 C24 P1 114.50(11) . . ?
C26 C25 C24 120.46(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.90(14) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.25(14) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.97(15) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.37(13) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C31 C30 C35 118.96(14) . . ?
C31 C30 P1 119.61(12) . . ?
C35 C30 P1 121.42(11) . . ?
C30 C31 C32 119.99(16) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.16(16) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.33(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.87(17) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.61(16) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_rom62a
_database_code_depnum_ccdc_archive 'CCDC 1967193'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H38 N O3 P), C6 H6'
_chemical_formula_sum            'C52 H82 N2 O6 P2'
_chemical_formula_weight         893.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.3588(5)
_cell_length_b                   15.6255(3)
_cell_length_c                   17.7751(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.0850(10)
_cell_angle_gamma                90
_cell_volume                     5079.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    46348
_cell_measurement_theta_min      1.714
_cell_measurement_theta_max      28.326

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            46348
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12634
_reflns_number_gt                8894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0464P)²+1.6797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12634
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.54391(2) 0.36296(2) 0.66145(2) 0.01360(9) Uani 1 1 d . . . . .
P2 P -0.03118(2) 0.38555(2) 0.33952(2) 0.01490(10) Uani 1 1 d . . . . .
O3 O 0.53042(7) 0.29476(7) 0.71536(7) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.51174(6) 0.36180(7) 0.58219(7) 0.0203(3) Uani 1 1 d . . . . .
O5 O 0.63002(6) 0.38405(7) 0.66623(6) 0.0161(2) Uani 1 1 d . . . . .
C6 C 0.67315(9) 0.36941(10) 0.60301(9) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.647973 0.395696 0.556433 0.022 Uiso 1 1 calc R U . . .
C7 C 0.68203(10) 0.27452(11) 0.59089(12) 0.0297(4) Uani 1 1 d . . . . .
H7A H 0.633795 0.248199 0.580017 0.045 Uiso 1 1 calc R U . . .
H7B H 0.706665 0.248743 0.636543 0.045 Uiso 1 1 calc R U . . .
H7C H 0.711400 0.265014 0.548222 0.045 Uiso 1 1 calc R U . . .
C8 C 0.74554(10) 0.41333(12) 0.62212(11) 0.0295(4) Uani 1 1 d . . . . .
H8A H 0.776421 0.405935 0.580352 0.044 Uiso 1 1 calc R U . . .
H8B H 0.769916 0.388123 0.668164 0.044 Uiso 1 1 calc R U . . .
H8C H 0.737352 0.474482 0.630249 0.044 Uiso 1 1 calc R U . . .
C9 C 0.51817(8) 0.46787(9) 0.70192(9) 0.0119(3) Uani 1 1 d . . . . .
C10 C 0.51306(9) 0.54970(9) 0.65620(9) 0.0148(3) Uani 1 1 d . . . . .
C11 C 0.57618(10) 0.56236(10) 0.60654(10) 0.0216(4) Uani 1 1 d . . . . .
H11A H 0.575431 0.516450 0.568919 0.032 Uiso 1 1 calc R U . . .
H11B H 0.622724 0.560985 0.638102 0.032 Uiso 1 1 calc R U . . .
H11C H 0.570802 0.617763 0.580800 0.032 Uiso 1 1 calc R U . . .
C12 C 0.44077(9) 0.54697(11) 0.60457(10) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.435573 0.599844 0.574928 0.033 Uiso 1 1 calc R U . . .
H12B H 0.399515 0.541506 0.635657 0.033 Uiso 1 1 calc R U . . .
H12C H 0.441378 0.497815 0.570382 0.033 Uiso 1 1 calc R U . . .
C13 C 0.51316(9) 0.61895(10) 0.71738(9) 0.0176(3) Uani 1 1 d . . . . .
H13A H 0.562945 0.642762 0.728270 0.021 Uiso 1 1 calc R U . . .
H13B H 0.479642 0.666111 0.700360 0.021 Uiso 1 1 calc R U . . .
C14 C 0.48764(9) 0.57641(9) 0.78812(9) 0.0159(3) Uani 1 1 d . . . . .
C15 C 0.40713(10) 0.59135(11) 0.79857(11) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.377103 0.571245 0.753717 0.036 Uiso 1 1 calc R U . . .
H15B H 0.398592 0.652616 0.805688 0.036 Uiso 1 1 calc R U . . .
H15C H 0.393918 0.559812 0.843038 0.036 Uiso 1 1 calc R U . . .
C16 C 0.53300(10) 0.60445(11) 0.85960(10) 0.0243(4) Uani 1 1 d . . . . .
H16A H 0.584878 0.593899 0.854099 0.036 Uiso 1 1 calc R U . . .
H16B H 0.518014 0.571881 0.902745 0.036 Uiso 1 1 calc R U . . .
H16C H 0.525337 0.665656 0.868009 0.036 Uiso 1 1 calc R U . . .
N17 N 0.50192(7) 0.48095(8) 0.77045(7) 0.0121(3) Uani 1 1 d . . . . .
C18 C 0.49415(9) 0.41559(9) 0.82848(9) 0.0136(3) Uani 1 1 d . . . . .
C19 C 0.55499(9) 0.39528(10) 0.87876(9) 0.0168(3) Uani 1 1 d . . . . .
C20 C 0.54428(9) 0.33781(11) 0.93655(9) 0.0207(4) Uani 1 1 d . . . . .
H20 H 0.584498 0.323662 0.971688 0.025 Uiso 1 1 calc R U . . .
C21 C 0.47723(10) 0.30066(11) 0.94454(10) 0.0219(4) Uani 1 1 d . . . . .
H21 H 0.471077 0.262708 0.985243 0.026 Uiso 1 1 calc R U . . .
C22 C 0.41908(9) 0.31962(10) 0.89226(9) 0.0182(3) Uani 1 1 d . . . . .
H22 H 0.373183 0.292981 0.896910 0.022 Uiso 1 1 calc R U . . .
C23 C 0.42586(9) 0.37667(9) 0.83298(9) 0.0145(3) Uani 1 1 d . . . . .
C24 C 0.63293(9) 0.42547(11) 0.87057(10) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.631619 0.468486 0.828815 0.028 Uiso 1 1 calc R U . . .
C25 C 0.67960(10) 0.34926(13) 0.84947(12) 0.0312(4) Uani 1 1 d . . . . .
H25A H 0.656699 0.321965 0.803681 0.047 Uiso 1 1 calc R U . . .
H25B H 0.683344 0.307757 0.890964 0.047 Uiso 1 1 calc R U . . .
H25C H 0.728596 0.369344 0.840266 0.047 Uiso 1 1 calc R U . . .
C26 C 0.66699(11) 0.46780(13) 0.94347(11) 0.0340(5) Uani 1 1 d . . . . .
H26A H 0.713563 0.494555 0.933904 0.051 Uiso 1 1 calc R U . . .
H26B H 0.675542 0.424318 0.982994 0.051 Uiso 1 1 calc R U . . .
H26C H 0.633587 0.511508 0.959962 0.051 Uiso 1 1 calc R U . . .
C27 C 0.36018(9) 0.38712(10) 0.77484(10) 0.0184(3) Uani 1 1 d . . . . .
H27 H 0.372240 0.432011 0.737821 0.022 Uiso 1 1 calc R U . . .
C28 C 0.34524(10) 0.30291(11) 0.73172(10) 0.0239(4) Uani 1 1 d . . . . .
H28A H 0.305257 0.311304 0.692105 0.036 Uiso 1 1 calc R U . . .
H28B H 0.331520 0.258548 0.766794 0.036 Uiso 1 1 calc R U . . .
H28C H 0.389417 0.285124 0.708751 0.036 Uiso 1 1 calc R U . . .
C29 C 0.29147(9) 0.41536(12) 0.81100(11) 0.0285(4) Uani 1 1 d . . . . .
H29A H 0.252777 0.429253 0.771321 0.043 Uiso 1 1 calc R U . . .
H29B H 0.302656 0.466006 0.842437 0.043 Uiso 1 1 calc R U . . .
H29C H 0.274975 0.368888 0.842407 0.043 Uiso 1 1 calc R U . . .
O30 O -0.04525(6) 0.31927(7) 0.28104(7) 0.0195(3) Uani 1 1 d . . . . .
O31 O 0.03167(7) 0.38060(7) 0.39700(7) 0.0244(3) Uani 1 1 d . . . . .
O32 O -0.10527(6) 0.40848(7) 0.37676(7) 0.0213(3) Uani 1 1 d . . . . .
C33 C -0.16399(9) 0.34670(10) 0.37684(10) 0.0189(4) Uani 1 1 d . . . . .
H33 H -0.166852 0.313122 0.328779 0.023 Uiso 1 1 calc R U . . .
C34 C -0.14803(10) 0.28688(11) 0.44294(10) 0.0237(4) Uani 1 1 d . . . . .
H34A H -0.187055 0.244103 0.443115 0.036 Uiso 1 1 calc R U . . .
H34B H -0.145476 0.319662 0.490098 0.036 Uiso 1 1 calc R U . . .
H34C H -0.101206 0.258034 0.438503 0.036 Uiso 1 1 calc R U . . .
C35 C -0.23422(10) 0.39658(13) 0.38106(14) 0.0379(5) Uani 1 1 d . . . . .
H35A H -0.242062 0.434069 0.336877 0.057 Uiso 1 1 calc R U . . .
H35B H -0.230725 0.431292 0.427155 0.057 Uiso 1 1 calc R U . . .
H35C H -0.275323 0.356677 0.381859 0.057 Uiso 1 1 calc R U . . .
C36 C -0.01633(8) 0.49207(9) 0.29701(9) 0.0120(3) Uani 1 1 d . . . . .
C37 C -0.02526(9) 0.57677(9) 0.33721(9) 0.0159(3) Uani 1 1 d . . . . .
C38 C 0.00116(11) 0.57456(11) 0.42116(9) 0.0243(4) Uani 1 1 d . . . . .
H38A H 0.051254 0.552350 0.427478 0.036 Uiso 1 1 calc R U . . .
H38B H -0.030963 0.537338 0.447837 0.036 Uiso 1 1 calc R U . . .
H38C H 0.000142 0.632560 0.442015 0.036 Uiso 1 1 calc R U . . .
C39 C -0.10714(9) 0.60129(10) 0.32832(10) 0.0215(4) Uani 1 1 d . . . . .
H39A H -0.124396 0.602880 0.274560 0.032 Uiso 1 1 calc R U . . .
H39B H -0.113605 0.657783 0.350735 0.032 Uiso 1 1 calc R U . . .
H39C H -0.135342 0.558757 0.354022 0.032 Uiso 1 1 calc R U . . .
C40 C 0.02094(9) 0.63762(10) 0.29306(9) 0.0181(3) Uani 1 1 d . . . . .
H40A H -0.002615 0.694571 0.288071 0.022 Uiso 1 1 calc R U . . .
H40B H 0.070225 0.644598 0.319795 0.022 Uiso 1 1 calc R U . . .
C41 C 0.02670(9) 0.59824(9) 0.21519(9) 0.0140(3) Uani 1 1 d . . . . .
C42 C 0.10329(9) 0.60672(10) 0.18983(10) 0.0217(4) Uani 1 1 d . . . . .
H42A H 0.105841 0.576555 0.141795 0.033 Uiso 1 1 calc R U . . .
H42B H 0.138699 0.581710 0.228125 0.033 Uiso 1 1 calc R U . . .
H42C H 0.114710 0.667378 0.183204 0.033 Uiso 1 1 calc R U . . .
C43 C -0.02793(9) 0.63335(10) 0.15322(9) 0.0182(3) Uani 1 1 d . . . . .
H43A H -0.024038 0.600970 0.106526 0.027 Uiso 1 1 calc R U . . .
H43B H -0.017271 0.693821 0.144498 0.027 Uiso 1 1 calc R U . . .
H43C H -0.077604 0.627837 0.168788 0.027 Uiso 1 1 calc R U . . .
N44 N 0.00909(7) 0.50361(8) 0.23207(7) 0.0121(3) Uani 1 1 d . . . . .
C45 C 0.01897(9) 0.43789(9) 0.17512(9) 0.0123(3) Uani 1 1 d . . . . .
C46 C -0.04002(9) 0.41988(9) 0.12147(9) 0.0150(3) Uani 1 1 d . . . . .
C47 C -0.02714(9) 0.36333(10) 0.06381(9) 0.0187(4) Uani 1 1 d . . . . .
H47 H -0.065648 0.350973 0.026096 0.022 Uiso 1 1 calc R U . . .
C48 C 0.03996(10) 0.32455(10) 0.05970(10) 0.0198(4) Uani 1 1 d . . . . .
H48 H 0.047723 0.287368 0.018883 0.024 Uiso 1 1 calc R U . . .
C49 C 0.09577(9) 0.34023(10) 0.11544(9) 0.0179(3) Uani 1 1 d . . . . .
H49 H 0.141259 0.311751 0.113342 0.021 Uiso 1 1 calc R U . . .
C50 C 0.08701(9) 0.39676(9) 0.17463(9) 0.0145(3) Uani 1 1 d . . . . .
C51 C -0.11795(9) 0.45201(10) 0.12563(9) 0.0171(3) Uani 1 1 d . . . . .
H51 H -0.117710 0.495278 0.167107 0.021 Uiso 1 1 calc R U . . .
C52 C -0.16739(9) 0.37742(11) 0.14462(11) 0.0245(4) Uani 1 1 d . . . . .
H52A H -0.170055 0.335616 0.103369 0.037 Uiso 1 1 calc R U . . .
H52B H -0.216535 0.399046 0.151173 0.037 Uiso 1 1 calc R U . . .
H52C H -0.147182 0.349931 0.191450 0.037 Uiso 1 1 calc R U . . .
C53 C -0.14884(10) 0.49441(11) 0.05188(10) 0.0243(4) Uani 1 1 d . . . . .
H53A H -0.154472 0.451326 0.011722 0.036 Uiso 1 1 calc R U . . .
H53B H -0.115246 0.539222 0.037834 0.036 Uiso 1 1 calc R U . . .
H53C H -0.196577 0.519805 0.058914 0.036 Uiso 1 1 calc R U . . .
C54 C 0.14908(9) 0.40422(10) 0.23705(9) 0.0176(3) Uani 1 1 d . . . . .
H54 H 0.136013 0.449285 0.273468 0.021 Uiso 1 1 calc R U . . .
C55 C 0.22174(9) 0.42920(12) 0.20604(11) 0.0268(4) Uani 1 1 d . . . . .
H55A H 0.237422 0.383175 0.173674 0.040 Uiso 1 1 calc R U . . .
H55B H 0.259093 0.438316 0.248178 0.040 Uiso 1 1 calc R U . . .
H55C H 0.215009 0.482020 0.176519 0.040 Uiso 1 1 calc R U . . .
C56 C 0.15872(10) 0.31875(11) 0.27944(10) 0.0220(4) Uani 1 1 d . . . . .
H56A H 0.172091 0.274058 0.244515 0.033 Uiso 1 1 calc R U . . .
H56B H 0.112770 0.303236 0.300105 0.033 Uiso 1 1 calc R U . . .
H56C H 0.197467 0.324436 0.320751 0.033 Uiso 1 1 calc R U . . .
C57 C 0.18369(10) 0.30346(14) 0.47845(11) 0.0341(5) Uani 1 1 d . . . . .
H57 H 0.134144 0.296276 0.459134 0.041 Uiso 1 1 calc R U . . .
C58 C 0.21214(11) 0.38407(13) 0.48925(12) 0.0350(5) Uani 1 1 d . . . . .
H58 H 0.182074 0.432709 0.478029 0.042 Uiso 1 1 calc R U . . .
C59 C 0.28355(10) 0.39466(12) 0.51609(12) 0.0312(4) Uani 1 1 d . . . . .
H59 H 0.303060 0.450815 0.522022 0.037 Uiso 1 1 calc R U . . .
C60 C 0.32784(10) 0.32523(13) 0.53473(10) 0.0278(4) Uani 1 1 d . . . . .
H60 H 0.377329 0.333218 0.553919 0.033 Uiso 1 1 calc R U . . .
C61 C 0.29917(11) 0.24394(13) 0.52508(11) 0.0313(5) Uani 1 1 d . . . . .
H61 H 0.328774 0.195509 0.538584 0.038 Uiso 1 1 calc R U . . .
C62 C 0.22706(11) 0.23268(13) 0.49565(11) 0.0329(5) Uani 1 1 d . . . . .
H62 H 0.207776 0.176708 0.487427 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.4688(12) . ?
P1 O4 1.4786(12) . ?
P1 O5 1.6099(11) . ?
P1 C9 1.8677(15) . ?
P2 O30 1.4739(12) . ?
P2 O31 1.4740(12) . ?
P2 O32 1.6050(12) . ?
P2 C36 1.8579(15) . ?
O5 C6 1.4490(19) . ?
C6 C8 1.508(2) . ?
C6 C7 1.509(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N17 1.296(2) . ?
C9 C10 1.514(2) . ?
C10 C11 1.531(2) . ?
C10 C13 1.534(2) . ?
C10 C12 1.546(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.532(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.521(2) . ?
C14 C15 1.524(2) . ?
C14 N17 1.5513(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 C18 1.4676(19) . ?
C18 C23 1.402(2) . ?
C18 C19 1.404(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.526(2) . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.526(2) . ?
C24 C25 1.533(3) . ?
C24 C26 1.537(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.531(2) . ?
C27 C28 1.535(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O32 C33 1.4472(19) . ?
C33 C34 1.510(2) . ?
C33 C35 1.514(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N44 1.296(2) . ?
C36 C37 1.520(2) . ?
C37 C38 1.528(2) . ?
C37 C40 1.535(2) . ?
C37 C39 1.546(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.527(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(2) . ?
C41 C43 1.525(2) . ?
C41 N44 1.5486(19) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N44 C45 1.4644(19) . ?
C45 C50 1.405(2) . ?
C45 C46 1.407(2) . ?
C46 C47 1.389(2) . ?
C46 C51 1.524(2) . ?
C47 C48 1.381(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 H49 0.9500 . ?
C50 C54 1.523(2) . ?
C51 C53 1.532(2) . ?
C51 C52 1.533(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.536(2) . ?
C54 C55 1.538(2) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.371(3) . ?
C57 C62 1.381(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 O4 122.45(7) . . ?
O3 P1 O5 109.61(7) . . ?
O4 P1 O5 111.12(6) . . ?
O3 P1 C9 108.81(7) . . ?
O4 P1 C9 106.53(7) . . ?
O5 P1 C9 94.63(6) . . ?
O30 P2 O31 121.97(7) . . ?
O30 P2 O32 110.23(7) . . ?
O31 P2 O32 111.45(7) . . ?
O30 P2 C36 111.44(7) . . ?
O31 P2 C36 101.24(7) . . ?
O32 P2 C36 97.36(6) . . ?
C6 O5 P1 121.89(10) . . ?
O5 C6 C8 106.55(13) . . ?
O5 C6 C7 109.83(14) . . ?
C8 C6 C7 112.03(15) . . ?
O5 C6 H6 109.5 . . ?
C8 C6 H6 109.5 . . ?
C7 C6 H6 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N17 C9 C10 111.28(13) . . ?
N17 C9 P1 126.00(11) . . ?
C10 C9 P1 122.71(11) . . ?
C9 C10 C11 113.88(13) . . ?
C9 C10 C13 102.66(13) . . ?
C11 C10 C13 111.36(13) . . ?
C9 C10 C12 107.73(13) . . ?
C11 C10 C12 108.38(14) . . ?
C13 C10 C12 112.79(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 107.13(12) . . ?
C14 C13 H13A 110.3 . . ?
C10 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C10 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C16 C14 C15 108.61(14) . . ?
C16 C14 C13 112.09(14) . . ?
C15 C14 C13 113.83(14) . . ?
C16 C14 N17 110.88(13) . . ?
C15 C14 N17 110.80(12) . . ?
C13 C14 N17 100.46(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 N17 C18 126.57(13) . . ?
C9 N17 C14 113.53(12) . . ?
C18 N17 C14 119.88(12) . . ?
C23 C18 C19 122.06(14) . . ?
C23 C18 N17 119.02(13) . . ?
C19 C18 N17 118.91(14) . . ?
C20 C19 C18 117.35(15) . . ?
C20 C19 C24 117.72(14) . . ?
C18 C19 C24 124.71(14) . . ?
C21 C20 C19 122.23(15) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.89(15) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 121.95(15) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 117.43(14) . . ?
C22 C23 C27 117.53(14) . . ?
C18 C23 C27 124.89(14) . . ?
C19 C24 C25 109.41(14) . . ?
C19 C24 C26 111.56(15) . . ?
C25 C24 C26 110.24(15) . . ?
C19 C24 H24 108.5 . . ?
C25 C24 H24 108.5 . . ?
C26 C24 H24 108.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 112.19(14) . . ?
C23 C27 C28 109.99(13) . . ?
C29 C27 C28 109.84(14) . . ?
C23 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 O32 P2 120.67(10) . . ?
O32 C33 C34 108.70(14) . . ?
O32 C33 C35 107.12(13) . . ?
C34 C33 C35 112.81(15) . . ?
O32 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
C35 C33 H33 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N44 C36 C37 111.11(13) . . ?
N44 C36 P2 124.37(11) . . ?
C37 C36 P2 124.27(11) . . ?
C36 C37 C38 113.66(13) . . ?
C36 C37 C40 102.21(13) . . ?
C38 C37 C40 111.79(13) . . ?
C36 C37 C39 108.19(13) . . ?
C38 C37 C39 109.10(14) . . ?
C40 C37 C39 111.75(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 107.44(12) . . ?
C41 C40 H40A 110.2 . . ?
C37 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C37 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C41 C43 108.72(13) . . ?
C42 C41 C40 111.96(13) . . ?
C43 C41 C40 114.58(13) . . ?
C42 C41 N44 110.81(12) . . ?
C43 C41 N44 110.38(12) . . ?
C40 C41 N44 100.17(12) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 N44 C45 126.49(12) . . ?
C36 N44 C41 113.79(12) . . ?
C45 N44 C41 119.66(12) . . ?
C50 C45 C46 122.39(14) . . ?
C50 C45 N44 119.31(13) . . ?
C46 C45 N44 118.28(13) . . ?
C47 C46 C45 117.14(15) . . ?
C47 C46 C51 117.86(14) . . ?
C45 C46 C51 124.81(14) . . ?
C48 C47 C46 121.96(15) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 119.49(15) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 121.70(15) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 117.16(15) . . ?
C49 C50 C54 118.00(14) . . ?
C45 C50 C54 124.65(14) . . ?
C46 C51 C53 112.26(14) . . ?
C46 C51 C52 109.68(13) . . ?
C53 C51 C52 109.61(14) . . ?
C46 C51 H51 108.4 . . ?
C53 C51 H51 108.4 . . ?
C52 C51 H51 108.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C56 109.71(13) . . ?
C50 C54 C55 112.03(14) . . ?
C56 C54 C55 109.30(14) . . ?
C50 C54 H54 108.6 . . ?
C56 C54 H54 108.6 . . ?
C55 C54 H54 108.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 119.99(18) . . ?
C58 C57 H57 120.0 . . ?
C62 C57 H57 120.0 . . ?
C59 C58 C57 120.18(18) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.09(18) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C61 118.97(18) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C60 C61 C62 120.20(18) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 119.53(18) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.054

