# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_H4L
_database_code_depnum_ccdc_archive 'CCDC 2262871'
loop_
_audit_author_name
_audit_author_address
'Naoya Morohashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-08-16 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         ?
_chemical_formula_sum            'C44 H58.40 O8.20 P2'
_chemical_formula_weight         780.44

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   40.637(6)
_cell_length_b                   19.488(3)
_cell_length_c                   10.9137(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.487(2)
_cell_angle_gamma                90
_cell_volume                     8439(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)

_cell_measurement_reflns_used    1377

_cell_measurement_theta_min      2.33

_cell_measurement_theta_max      18.75


_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2

_exptl_crystal_size_mid          0.2

_exptl_crystal_size_min          0.05

_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.6851

_exptl_absorpt_correction_T_max  0.7456

_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'

_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            24095
_diffrn_reflns_av_unetI/netI     0.1600
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9571
_reflns_number_gt                4111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'Bruker SHELXTL'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+9.3134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9571
_refine_ls_number_parameters     656
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.993
_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
C8B C 0.1591(5) 0.0926(8) 0.8201(12) 0.078(5) Uani 0.5 1 d D U P A 2
H8D H 0.159894 0.132889 0.871228 0.117 Uiso 0.5 1 calc R U P A 2
H8E H 0.138227 0.068953 0.816446 0.117 Uiso 0.5 1 calc R U P A 2
H8F H 0.177571 0.062893 0.855779 0.117 Uiso 0.5 1 calc R U P A 2
C9B C 0.1608(5) 0.0506(7) 0.6059(14) 0.078(5) Uani 0.5 1 d D U P A 2
H9F H 0.179068 0.020738 0.642278 0.118 Uiso 0.5 1 calc R U P A 2
H9D H 0.139755 0.027187 0.601960 0.118 Uiso 0.5 1 calc R U P A 2
H9E H 0.162669 0.063294 0.522753 0.118 Uiso 0.5 1 calc R U P A 2
C9A C 0.1638(5) 0.0671(7) 0.5665(13) 0.060(4) Uani 0.5 1 d D U P A 1
H9C H 0.168759 0.095339 0.500715 0.090 Uiso 0.5 1 calc R U P A 1
H9A H 0.181242 0.033332 0.590222 0.090 Uiso 0.5 1 calc R U P A 1
H9B H 0.142573 0.044490 0.537306 0.090 Uiso 0.5 1 calc R U P A 1
C10B C 0.1963(4) 0.1491(11) 0.6938(15) 0.053(4) Uani 0.5 1 d D U P A 2
H10D H 0.197474 0.189745 0.744309 0.080 Uiso 0.5 1 calc R U P A 2
H10E H 0.214090 0.118269 0.731344 0.080 Uiso 0.5 1 calc R U P A 2
H10F H 0.198891 0.161369 0.611140 0.080 Uiso 0.5 1 calc R U P A 2
C10A C 0.1960(4) 0.1477(12) 0.7377(16) 0.071(5) Uani 0.5 1 d D U P A 1
H10A H 0.201565 0.177813 0.675698 0.107 Uiso 0.5 1 calc R U P A 1
H10C H 0.194690 0.173492 0.811404 0.107 Uiso 0.5 1 calc R U P A 1
H10B H 0.213000 0.112943 0.758976 0.107 Uiso 0.5 1 calc R U P A 1
P1 P 0.04201(3) 0.28476(5) 0.40756(10) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.02527(8) 0.33381(15) 0.4881(3) 0.0440(8) Uani 1 1 d D . . . .
H1 H 0.0298(13) 0.322(3) 0.562(2) 0.09(2) Uiso 1 1 d D . . . .
O3 O 0.04968(7) 0.32832(15) 0.3010(3) 0.0406(7) Uani 1 1 d D . . . .
C11 C 0.04020(9) 0.17966(19) 0.6295(3) 0.0270(9) Uani 1 1 d . . . . .
H11 H 0.022693 0.209014 0.582217 0.032 Uiso 1 1 calc R U . . .
H11A H 0.033674 0.132331 0.610246 0.032 Uiso 1 1 calc R U . . .
O4 O 0.04100(7) 0.31157(14) 0.7281(3) 0.0337(7) Uani 1 1 d D . . . .
H4 H 0.0376(12) 0.3496(14) 0.754(4) 0.08(2) Uiso 1 1 d D . . . .
C1 C 0.07854(9) 0.24613(19) 0.5064(3) 0.0282(9) Uani 1 1 d . . . . .
C6 C 0.11201(10) 0.2608(2) 0.4968(4) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.10076(10) 0.15452(18) 0.6501(4) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.096964 0.120415 0.705006 0.037 Uiso 1 1 calc R U . . .
C4 C 0.13322(10) 0.1633(2) 0.6312(4) 0.0374(10) Uani 1 1 d . . . . .
C7 C 0.16195(11) 0.1138(2) 0.6851(5) 0.0497(12) Uani 1 1 d D U . . .
C8A C 0.1542(4) 0.0671(6) 0.7851(12) 0.061(4) Uani 0.5 1 d D U P A 1
H8C H 0.132850 0.045040 0.754456 0.091 Uiso 0.5 1 calc R U P A 1
H8A H 0.171505 0.032941 0.806030 0.091 Uiso 0.5 1 calc R U P A 1
H8B H 0.153195 0.093490 0.858458 0.091 Uiso 0.5 1 calc R U P A 1
C18 C 0.05934(11) 0.0901(2) 1.0780(4) 0.0423(11) Uani 1 1 d D U . . .
C19A C 0.0946(3) 0.0988(7) 1.1670(11) 0.056(3) Uani 0.5 1 d D U P B 1
H19A H 0.111561 0.100725 1.118207 0.084 Uiso 0.5 1 calc R U P B 1
H19B H 0.094949 0.140453 1.214167 0.084 Uiso 0.5 1 calc R U P B 1
H19C H 0.098885 0.060487 1.223531 0.084 Uiso 0.5 1 calc R U P B 1
C19B C 0.0817(4) 0.1103(8) 1.2044(12) 0.087(5) Uani 0.5 1 d D U P B 2
H19D H 0.072288 0.149866 1.236716 0.131 Uiso 0.5 1 calc R U P B 2
H19E H 0.082793 0.072918 1.262337 0.131 Uiso 0.5 1 calc R U P B 2
H19F H 0.103915 0.120899 1.193342 0.131 Uiso 0.5 1 calc R U P B 2
C20A C 0.0335(3) 0.0873(8) 1.1572(12) 0.061(4) Uani 0.5 1 d D U P B 1
H20A H 0.038263 0.049196 1.214125 0.092 Uiso 0.5 1 calc R U P B 1
H20B H 0.034182 0.129119 1.204145 0.092 Uiso 0.5 1 calc R U P B 1
H20C H 0.011506 0.081695 1.104244 0.092 Uiso 0.5 1 calc R U P B 1
C20B C 0.0240(3) 0.0715(7) 1.1052(12) 0.059(4) Uani 0.5 1 d D U P B 2
H20D H 0.014751 0.110974 1.138082 0.088 Uiso 0.5 1 calc R U P B 2
H20E H 0.009116 0.057110 1.028847 0.088 Uiso 0.5 1 calc R U P B 2
H20F H 0.026583 0.034881 1.165488 0.088 Uiso 0.5 1 calc R U P B 2
C21A C 0.0601(3) 0.0196(6) 1.0090(14) 0.047(3) Uani 0.5 1 d D U P B 1
H21A H 0.076671 0.021369 0.958267 0.071 Uiso 0.5 1 calc R U P B 1
H21B H 0.065833 -0.016392 1.070100 0.071 Uiso 0.5 1 calc R U P B 1
H21C H 0.038353 0.010555 0.956666 0.071 Uiso 0.5 1 calc R U P B 1
C21B C 0.0738(4) 0.0284(8) 1.0267(17) 0.070(5) Uani 0.5 1 d D U P B 2
H21D H 0.059675 0.015968 0.947413 0.104 Uiso 0.5 1 calc R U P B 2
H21E H 0.096024 0.038855 1.015420 0.104 Uiso 0.5 1 calc R U P B 2
H21F H 0.074902 -0.009126 1.084416 0.104 Uiso 0.5 1 calc R U P B 2
C23 C 0.09369(11) 0.43114(19) 0.9023(4) 0.0347(10) Uani 1 1 d . . . . .
C24 C 0.12665(11) 0.44400(19) 0.8830(4) 0.0344(10) Uani 1 1 d . . . . .
C25 C 0.15320(11) 0.4042(2) 0.9460(4) 0.0400(11) Uani 1 1 d . . . . .
H25 H 0.174810 0.414616 0.936119 0.048 Uiso 1 1 calc R U . . .
C26 C 0.14926(10) 0.3495(2) 1.0230(4) 0.0359(10) Uani 1 1 d . . . . .
C27 C 0.11700(11) 0.3358(2) 1.0357(4) 0.0363(10) Uani 1 1 d . . . . .
H27 H 0.113617 0.299054 1.085965 0.044 Uiso 1 1 calc R U . . .
C28 C 0.08918(10) 0.37406(19) 0.9771(4) 0.0299(9) Uani 1 1 d . . . . .
C29 C 0.17976(11) 0.3059(2) 1.0851(4) 0.0500(12) Uani 1 1 d D U . . .
C30B C 0.2022(4) 0.3507(8) 1.1866(13) 0.068(4) Uani 0.5 1 d D U P C 2
H30E H 0.189418 0.365587 1.246080 0.102 Uiso 0.5 1 calc R U P C 2
H30F H 0.221263 0.324411 1.229007 0.102 Uiso 0.5 1 calc R U P C 2
H30D H 0.209905 0.390031 1.147767 0.102 Uiso 0.5 1 calc R U P C 2
C30A C 0.1950(5) 0.3334(9) 1.2160(13) 0.087(5) Uani 0.5 1 d D U P C 1
H30A H 0.201123 0.380672 1.210189 0.131 Uiso 0.5 1 calc R U P C 1
H30B H 0.178798 0.329605 1.267920 0.131 Uiso 0.5 1 calc R U P C 1
H30C H 0.214720 0.307195 1.252357 0.131 Uiso 0.5 1 calc R U P C 1
C31B C 0.1690(3) 0.2441(6) 1.1575(11) 0.056(3) Uani 0.5 1 d D U P C 2
H31E H 0.158185 0.260731 1.221739 0.084 Uiso 0.5 1 calc R U P C 2
H31F H 0.153561 0.215620 1.100280 0.084 Uiso 0.5 1 calc R U P C 2
H31D H 0.188525 0.217817 1.195224 0.084 Uiso 0.5 1 calc R U P C 2
C31A C 0.1703(4) 0.2309(6) 1.0966(15) 0.097(5) Uani 0.5 1 d D U P C 1
H31A H 0.160621 0.212929 1.014788 0.146 Uiso 0.5 1 calc R U P C 1
H31B H 0.190050 0.205052 1.133293 0.146 Uiso 0.5 1 calc R U P C 1
H31C H 0.154129 0.227462 1.148855 0.146 Uiso 0.5 1 calc R U P C 1
C32B C 0.1966(4) 0.2788(7) 0.9852(13) 0.083(4) Uani 0.5 1 d D U P C 2
H32D H 0.215706 0.251472 1.023234 0.125 Uiso 0.5 1 calc R U P C 2
H32E H 0.180894 0.251182 0.927262 0.125 Uiso 0.5 1 calc R U P C 2
H32F H 0.203876 0.316563 0.941090 0.125 Uiso 0.5 1 calc R U P C 2
C32A C 0.2088(3) 0.3083(7) 1.0145(12) 0.071(4) Uani 0.5 1 d D U P C 1
H32A H 0.215334 0.355114 1.006006 0.106 Uiso 0.5 1 calc R U P C 1
H32B H 0.227756 0.283008 1.060894 0.106 Uiso 0.5 1 calc R U P C 1
H32C H 0.201498 0.288253 0.932829 0.106 Uiso 0.5 1 calc R U P C 1
P2A P 0.05843(10) 0.48755(17) 0.8520(2) 0.0373(6) Uani 0.8 1 d . U P D 1
C12 C 0.04487(9) 0.25928(18) 0.8153(4) 0.0265(9) Uani 1 1 d . . . . .
C13 C 0.05056(9) 0.27287(19) 0.9429(4) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.04371(9) 0.19245(18) 0.7688(3) 0.0255(9) Uani 1 1 d . . . . .
C33 C 0.13558(12) 0.4936(2) 0.7863(4) 0.0470(12) Uani 1 1 d . . . . .
H33 H 0.115418 0.516910 0.741906 0.056 Uiso 1 1 calc R U . . .
H33A H 0.151350 0.527892 0.828357 0.056 Uiso 1 1 calc R U . . .
C36 C 0.17971(11) 0.3724(2) 0.5373(4) 0.0385(11) Uani 1 1 d . . . . .
H36 H 0.189141 0.344813 0.484458 0.046 Uiso 1 1 calc R U . . .
C37 C 0.20097(11) 0.4136(2) 0.6243(4) 0.0394(11) Uani 1 1 d . . . . .
C38 C 0.18569(11) 0.4541(2) 0.7012(4) 0.0443(12) Uani 1 1 d . . . . .
H38 H 0.199216 0.482727 0.759366 0.053 Uiso 1 1 calc R U . . .
C40 C 0.23891(11) 0.4135(2) 0.6330(4) 0.0497(12) Uani 1 1 d D U . . .
C41B C 0.2581(3) 0.4474(7) 0.7522(11) 0.073(4) Uani 0.5 1 d D U P E 2
H41D H 0.250297 0.493606 0.756214 0.110 Uiso 0.5 1 calc R U P E 2
H41E H 0.254545 0.422115 0.823644 0.110 Uiso 0.5 1 calc R U P E 2
H41F H 0.281761 0.447830 0.752091 0.110 Uiso 0.5 1 calc R U P E 2
C41A C 0.2579(3) 0.4061(6) 0.7718(11) 0.076(4) Uani 0.5 1 d D U P E 1
H41A H 0.251986 0.363262 0.804663 0.114 Uiso 0.5 1 calc R U P E 1
H41B H 0.281803 0.407165 0.776345 0.114 Uiso 0.5 1 calc R U P E 1
H41C H 0.251838 0.443224 0.820201 0.114 Uiso 0.5 1 calc R U P E 1
C42B C 0.2507(4) 0.3399(6) 0.6234(12) 0.068(4) Uani 0.5 1 d D U P E 2
H42D H 0.238223 0.319568 0.547345 0.102 Uiso 0.5 1 calc R U P E 2
H42E H 0.274295 0.339789 0.622566 0.102 Uiso 0.5 1 calc R U P E 2
H42F H 0.247080 0.314074 0.694119 0.102 Uiso 0.5 1 calc R U P E 2
C42A C 0.2523(4) 0.3542(7) 0.5662(13) 0.083(5) Uani 0.5 1 d D U P E 1
H42A H 0.245975 0.311458 0.598309 0.125 Uiso 0.5 1 calc R U P E 1
H42B H 0.242798 0.356881 0.477765 0.125 Uiso 0.5 1 calc R U P E 1
H42C H 0.276366 0.357107 0.580563 0.125 Uiso 0.5 1 calc R U P E 1
C43B C 0.2455(3) 0.4531(6) 0.5155(10) 0.063(3) Uani 0.5 1 d D U P E 2
H43E H 0.233264 0.431442 0.440397 0.095 Uiso 0.5 1 calc R U P E 2
H43F H 0.238108 0.499777 0.518004 0.095 Uiso 0.5 1 calc R U P E 2
H43D H 0.269164 0.452356 0.516263 0.095 Uiso 0.5 1 calc R U P E 2
C43A C 0.2487(4) 0.4817(6) 0.5828(15) 0.099(5) Uani 0.5 1 d D U P E 1
H43A H 0.272603 0.482447 0.587622 0.148 Uiso 0.5 1 calc R U P E 1
H43B H 0.237041 0.487078 0.496933 0.148 Uiso 0.5 1 calc R U P E 1
H43C H 0.242745 0.518575 0.632062 0.148 Uiso 0.5 1 calc R U P E 1
O8 O 0.09659(7) 0.40796(15) 0.5989(3) 0.0522(8) Uani 1 1 d . . . . .
H8G H 0.091407 0.434064 0.650554 0.078 Uiso 1 1 calc R U . . .
C2 C 0.07380(9) 0.19443(17) 0.5906(3) 0.0257(9) Uani 1 1 d . . . . .
C5 C 0.13783(10) 0.2184(2) 0.5572(4) 0.0386(10) Uani 1 1 d . . . . .
H5 H 0.159558 0.227653 0.547368 0.046 Uiso 1 1 calc R U . . .
C14 C 0.05454(10) 0.2172(2) 1.0249(4) 0.0334(10) Uani 1 1 d . . . . .
H14 H 0.057809 0.225683 1.110560 0.040 Uiso 1 1 calc R U . . .
C15 C 0.05381(10) 0.1495(2) 0.9838(4) 0.0323(10) Uani 1 1 d . . . . .
C16 C 0.04804(9) 0.13895(19) 0.8546(4) 0.0303(10) Uani 1 1 d . . . . .
H16 H 0.047049 0.094154 0.824684 0.036 Uiso 1 1 calc R U . . .
C22 C 0.05511(10) 0.34575(18) 0.9925(4) 0.0310(9) Uani 1 1 d . . . . .
H22 H 0.054102 0.346341 1.080489 0.037 Uiso 1 1 calc R U . . .
H22A H 0.037064 0.374462 0.946905 0.037 Uiso 1 1 calc R U . . .
C34 C 0.13112(10) 0.4114(2) 0.6068(4) 0.0351(10) Uani 1 1 d . . . . .
C35 C 0.14474(10) 0.3707(2) 0.5260(4) 0.0364(10) Uani 1 1 d . . . . .
C39 C 0.15107(11) 0.45384(19) 0.6951(4) 0.0359(10) Uani 1 1 d . . . . .
C44 C 0.12294(11) 0.3233(2) 0.4317(4) 0.0446(12) Uani 1 1 d . . . . .
H44 H 0.135495 0.308417 0.370290 0.054 Uiso 1 1 calc R U . . .
H44A H 0.103160 0.347982 0.387691 0.054 Uiso 1 1 calc R U . . .
P2B P 0.0579(4) 0.4799(7) 0.8051(9) 0.038(3) Uani 0.2 1 d . U P D 2
O5A O 0.0311(2) 0.4434(5) 0.7643(7) 0.0375(16) Uani 0.8 1 d . U P D 1
H5A H 0.013455 0.445140 0.788816 0.056 Uiso 0.8 1 calc R U P D 1
O7A O 0.06816(9) 0.55316(17) 0.7988(4) 0.0453(10) Uani 0.8 1 d . U P D 1
O6A O 0.04159(11) 0.5013(2) 0.9663(4) 0.0546(11) Uani 0.8 1 d . U P D 1
H6 H 0.054859 0.522050 1.021155 0.082 Uiso 0.8 1 calc R U P D 1
O6B O 0.0546(4) 0.5398(9) 0.8893(18) 0.060(4) Uani 0.2 1 d . U P D 2
O7B O 0.0670(4) 0.5131(9) 0.6858(17) 0.073(5) Uani 0.2 1 d . U P D 2
O9 O 0.0181(4) 0.4979(9) 1.0586(17) 0.078(5) Uani 0.2 1 d . U P F 2
O5B O 0.0351(11) 0.448(2) 0.735(4) 0.059(8) Uani 0.2 1 d . U P D 2
H3A H 0.0506(15) 0.3713(10) 0.305(6) 0.07(2) Uiso 0.8 1 d D . P . .
O2 O 0.01937(7) 0.22638(13) 0.3526(2) 0.0407(7) Uani 1 1 d D . . . .
H2A H 0.010502 0.235122 0.279424 0.061 Uiso 0.2 1 calc DR U P . .


_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
C8B C7 1.558(13) . ?
C9B C7 1.500(13) . ?
C9A C7 1.598(12) . ?
C10B C7 1.543(13) . ?
C10A C7 1.527(14) . ?
P1 O2 1.504(3) . ?
P1 O3 1.526(3) . ?
P1 O1 1.552(3) . ?
P1 C1 1.801(4) . ?
C11 C17 1.517(5) . ?
C11 C2 1.542(5) . ?
O4 C12 1.380(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.416(5) . ?
C6 C5 1.385(5) . ?
C6 C44 1.524(5) . ?
C3 C2 1.385(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.382(5) . ?
C4 C7 1.530(6) . ?
C7 C8A 1.506(12) . ?
C18 C21B 1.499(13) . ?
C18 C20A 1.499(11) . ?
C18 C19B 1.530(12) . ?
C18 C15 1.531(5) . ?
C18 C19A 1.555(11) . ?
C18 C20B 1.570(11) . ?
C18 C21A 1.571(12) . ?
C23 C28 1.415(5) . ?
C23 C24 1.422(5) . ?
C23 P2A 1.795(5) . ?
C23 P2B 1.864(14) . ?
C24 C25 1.385(6) . ?
C24 C33 1.531(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.374(5) . ?
C26 C29 1.534(6) . ?
C27 C28 1.390(5) . ?
C28 C22 1.533(5) . ?
C29 C32B 1.503(11) . ?
C29 C31A 1.523(12) . ?
C29 C30A 1.527(13) . ?
C29 C30B 1.545(12) . ?
C29 C32A 1.545(11) . ?
C29 C31B 1.554(11) . ?
P2A O7A 1.493(5) . ?
P2A O5A 1.559(9) . ?
P2A O6A 1.570(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.395(5) . ?
C13 C14 1.393(5) . ?
C13 C22 1.517(5) . ?
C17 C16 1.387(5) . ?
C33 C39 1.503(5) . ?
C36 C37 1.392(6) . ?
C36 C35 1.400(5) . ?
C37 C38 1.393(6) . ?
C37 C40 1.524(6) . ?
C38 C39 1.394(6) . ?
C40 C41B 1.516(11) . ?
C40 C42B 1.523(11) . ?
C40 C43A 1.523(11) . ?
C40 C42A 1.526(12) . ?
C40 C41A 1.551(11) . ?
C40 C43B 1.568(10) . ?
O8 C34 1.389(4) . ?
C14 C15 1.393(5) . ?
C15 C16 1.394(5) . ?
C34 C35 1.387(5) . ?
C34 C39 1.390(6) . ?
C35 C44 1.518(5) . ?
P2B O5B 1.24(5) . ?
P2B O6B 1.510(18) . ?
P2B O7B 1.57(2) . ?
O9 O9 1.73(4) 5_567 ?

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 O3 108.97(16) . . ?
O2 P1 O1 112.75(19) . . ?
O3 P1 O1 106.01(18) . . ?
O2 P1 C1 106.06(17) . . ?
O3 P1 C1 114.32(17) . . ?
O1 P1 C1 108.89(17) . . ?
C17 C11 C2 110.4(3) . . ?
C2 C1 C6 117.6(3) . . ?
C2 C1 P1 118.7(3) . . ?
C6 C1 P1 123.5(3) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C44 115.6(4) . . ?
C1 C6 C44 125.3(4) . . ?
C2 C3 C4 122.8(4) . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 C7 121.8(4) . . ?
C3 C4 C7 122.4(4) . . ?
C8A C7 C10A 107.7(9) . . ?
C9B C7 C4 111.7(8) . . ?
C8A C7 C4 113.4(7) . . ?
C10A C7 C4 115.2(10) . . ?
C9B C7 C10B 108.6(11) . . ?
C4 C7 C10B 110.4(8) . . ?
C9B C7 C8B 109.1(9) . . ?
C4 C7 C8B 108.9(7) . . ?
C10B C7 C8B 108.1(9) . . ?
C8A C7 C9A 107.3(8) . . ?
C10A C7 C9A 110.7(11) . . ?
C4 C7 C9A 102.3(7) . . ?
C21B C18 C19B 109.8(9) . . ?
C21B C18 C15 111.6(8) . . ?
C20A C18 C15 113.3(6) . . ?
C19B C18 C15 112.5(7) . . ?
C20A C18 C19A 107.9(7) . . ?
C15 C18 C19A 108.6(6) . . ?
C21B C18 C20B 109.4(8) . . ?
C19B C18 C20B 106.1(8) . . ?
C15 C18 C20B 107.1(6) . . ?
C20A C18 C21A 109.5(8) . . ?
C15 C18 C21A 110.8(6) . . ?
C19A C18 C21A 106.4(7) . . ?
C28 C23 C24 117.9(4) . . ?
C28 C23 P2A 117.6(3) . . ?
C24 C23 P2A 124.2(3) . . ?
C28 C23 P2B 123.1(6) . . ?
C24 C23 P2B 118.0(5) . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 C33 114.9(4) . . ?
C23 C24 C33 125.7(4) . . ?
C24 C25 C26 123.5(4) . . ?
C27 C26 C25 116.6(4) . . ?
C27 C26 C29 123.0(4) . . ?
C25 C26 C29 120.3(4) . . ?
C26 C27 C28 123.3(4) . . ?
C27 C28 C23 119.6(4) . . ?
C27 C28 C22 114.9(3) . . ?
C23 C28 C22 125.4(4) . . ?
C31A C29 C30A 108.6(9) . . ?
C32B C29 C26 108.9(7) . . ?
C31A C29 C26 111.9(7) . . ?
C30A C29 C26 110.2(8) . . ?
C32B C29 C30B 115.4(9) . . ?
C26 C29 C30B 107.4(7) . . ?
C31A C29 C32A 107.7(8) . . ?
C30A C29 C32A 104.9(9) . . ?
C26 C29 C32A 113.2(6) . . ?
C32B C29 C31B 108.7(8) . . ?
C26 C29 C31B 111.3(6) . . ?
C30B C29 C31B 105.2(8) . . ?
O7A P2A O5A 116.6(4) . . ?
O7A P2A O6A 111.1(3) . . ?
O5A P2A O6A 102.0(4) . . ?
O7A P2A C23 112.5(3) . . ?
O5A P2A C23 105.3(4) . . ?
O6A P2A C23 108.6(3) . . ?
O4 C12 C13 121.4(3) . . ?
O4 C12 C17 116.7(3) . . ?
C13 C12 C17 121.9(3) . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C22 121.2(3) . . ?
C14 C13 C22 120.7(3) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C11 121.6(3) . . ?
C12 C17 C11 120.4(3) . . ?
C39 C33 C24 109.1(3) . . ?
C37 C36 C35 122.8(4) . . ?
C36 C37 C38 116.5(4) . . ?
C36 C37 C40 120.8(4) . . ?
C38 C37 C40 122.7(4) . . ?
C37 C38 C39 123.1(4) . . ?
C41B C40 C42B 110.9(8) . . ?
C41B C40 C37 112.3(6) . . ?
C42B C40 C37 109.0(6) . . ?
C43A C40 C37 108.5(7) . . ?
C43A C40 C42A 109.9(9) . . ?
C37 C40 C42A 115.4(7) . . ?
C43A C40 C41A 108.6(8) . . ?
C37 C40 C41A 110.2(6) . . ?
C42A C40 C41A 104.0(8) . . ?
C41B C40 C43B 109.9(7) . . ?
C42B C40 C43B 107.2(7) . . ?
C37 C40 C43B 107.3(5) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C11 115.1(3) . . ?
C1 C2 C11 124.7(3) . . ?
C4 C5 C6 123.9(4) . . ?
C15 C14 C13 122.7(4) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 120.7(4) . . ?
C16 C15 C18 122.4(4) . . ?
C17 C16 C15 122.8(4) . . ?
C13 C22 C28 110.0(3) . . ?
C35 C34 O8 118.0(4) . . ?
C35 C34 C39 121.8(4) . . ?
O8 C34 C39 120.1(4) . . ?
C34 C35 C36 117.9(4) . . ?
C34 C35 C44 121.6(4) . . ?
C36 C35 C44 120.4(4) . . ?
C34 C39 C38 117.8(4) . . ?
C34 C39 C33 120.1(4) . . ?
C38 C39 C33 122.0(4) . . ?
C35 C44 C6 110.8(3) . . ?
O5B P2B O6B 128(2) . . ?
O5B P2B O7B 88.5(19) . . ?
O6B P2B O7B 104.8(14) . . ?
O5B P2B C23 119(2) . . ?
O6B P2B C23 102.1(8) . . ?
O7B P2B C23 112.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 C1 C2 -47.2(3) . . . . ?
O3 P1 C1 C2 -167.3(3) . . . . ?
O1 P1 C1 C2 74.4(3) . . . . ?
O2 P1 C1 C6 127.3(3) . . . . ?
O3 P1 C1 C6 7.2(4) . . . . ?
O1 P1 C1 C6 -111.1(3) . . . . ?
C2 C1 C6 C5 8.3(5) . . . . ?
P1 C1 C6 C5 -166.2(3) . . . . ?
C2 C1 C6 C44 -167.4(3) . . . . ?
P1 C1 C6 C44 18.1(5) . . . . ?
C2 C3 C4 C5 5.4(6) . . . . ?
C2 C3 C4 C7 -172.7(4) . . . . ?
C5 C4 C7 C9B -97.2(9) . . . . ?
C3 C4 C7 C9B 80.7(9) . . . . ?
C5 C4 C7 C8A 167.2(7) . . . . ?
C3 C4 C7 C8A -14.8(8) . . . . ?
C5 C4 C7 C10A 42.6(10) . . . . ?
C3 C4 C7 C10A -139.5(9) . . . . ?
C5 C4 C7 C10B 23.6(9) . . . . ?
C3 C4 C7 C10B -158.4(8) . . . . ?
C5 C4 C7 C8B 142.2(7) . . . . ?
C3 C4 C7 C8B -39.9(8) . . . . ?
C5 C4 C7 C9A -77.6(8) . . . . ?
C3 C4 C7 C9A 100.4(7) . . . . ?
C28 C23 C24 C25 -5.3(6) . . . . ?
P2A C23 C24 C25 167.8(3) . . . . ?
P2B C23 C24 C25 -174.3(5) . . . . ?
C28 C23 C24 C33 167.4(4) . . . . ?
P2A C23 C24 C33 -19.5(6) . . . . ?
P2B C23 C24 C33 -1.6(7) . . . . ?
C23 C24 C25 C26 3.4(6) . . . . ?
C33 C24 C25 C26 -170.1(4) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C24 C25 C26 C29 177.4(4) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C29 C26 C27 C28 -178.4(4) . . . . ?
C26 C27 C28 C23 -1.4(6) . . . . ?
C26 C27 C28 C22 173.9(3) . . . . ?
C24 C23 C28 C27 4.4(6) . . . . ?
P2A C23 C28 C27 -169.2(3) . . . . ?
P2B C23 C28 C27 172.8(5) . . . . ?
C24 C23 C28 C22 -170.4(3) . . . . ?
P2A C23 C28 C22 16.1(5) . . . . ?
P2B C23 C28 C22 -2.0(7) . . . . ?
C27 C26 C29 C32B 122.2(7) . . . . ?
C25 C26 C29 C32B -55.4(8) . . . . ?
C27 C26 C29 C31A 31.7(8) . . . . ?
C25 C26 C29 C31A -145.8(7) . . . . ?
C27 C26 C29 C30A -89.2(8) . . . . ?
C25 C26 C29 C30A 93.3(8) . . . . ?
C27 C26 C29 C30B -112.3(7) . . . . ?
C25 C26 C29 C30B 70.2(8) . . . . ?
C27 C26 C29 C32A 153.7(7) . . . . ?
C25 C26 C29 C32A -23.8(8) . . . . ?
C27 C26 C29 C31B 2.4(7) . . . . ?
C25 C26 C29 C31B -175.2(6) . . . . ?
C28 C23 P2A O7A 167.4(3) . . . . ?
C24 C23 P2A O7A -5.7(5) . . . . ?
C28 C23 P2A O5A -64.6(4) . . . . ?
C24 C23 P2A O5A 122.2(4) . . . . ?
C28 C23 P2A O6A 44.0(4) . . . . ?
C24 C23 P2A O6A -129.1(4) . . . . ?
O4 C12 C13 C14 -179.4(3) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
O4 C12 C13 C22 -4.2(5) . . . . ?
C17 C12 C13 C22 174.0(3) . . . . ?
O4 C12 C17 C16 179.1(3) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
O4 C12 C17 C11 3.1(5) . . . . ?
C13 C12 C17 C11 -175.1(3) . . . . ?
C2 C11 C17 C16 -101.1(4) . . . . ?
C2 C11 C17 C12 74.7(4) . . . . ?
C25 C24 C33 C39 55.1(5) . . . . ?
C23 C24 C33 C39 -117.9(4) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C36 C37 C40 179.9(4) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C40 C37 C38 C39 -179.1(4) . . . . ?
C36 C37 C40 C41B -165.9(6) . . . . ?
C38 C37 C40 C41B 14.2(8) . . . . ?
C36 C37 C40 C42B -42.5(7) . . . . ?
C38 C37 C40 C42B 137.6(6) . . . . ?
C36 C37 C40 C43A 109.2(8) . . . . ?
C38 C37 C40 C43A -70.7(8) . . . . ?
C36 C37 C40 C42A -14.7(8) . . . . ?
C38 C37 C40 C42A 165.4(7) . . . . ?
C36 C37 C40 C41A -132.1(6) . . . . ?
C38 C37 C40 C41A 48.0(7) . . . . ?
C36 C37 C40 C43B 73.3(7) . . . . ?
C38 C37 C40 C43B -106.6(6) . . . . ?
C4 C3 C2 C1 0.4(6) . . . . ?
C4 C3 C2 C11 -176.7(3) . . . . ?
C6 C1 C2 C3 -7.3(5) . . . . ?
P1 C1 C2 C3 167.5(3) . . . . ?
C6 C1 C2 C11 169.5(3) . . . . ?
P1 C1 C2 C11 -15.8(5) . . . . ?
C17 C11 C2 C3 60.5(4) . . . . ?
C17 C11 C2 C1 -116.4(4) . . . . ?
C3 C4 C5 C6 -4.3(6) . . . . ?
C7 C4 C5 C6 173.8(4) . . . . ?
C1 C6 C5 C4 -2.5(6) . . . . ?
C44 C6 C5 C4 173.6(4) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C22 C13 C14 C15 -173.6(3) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C13 C14 C15 C18 178.2(4) . . . . ?
C21B C18 C15 C14 -152.7(7) . . . . ?
C20A C18 C15 C14 60.9(7) . . . . ?
C19B C18 C15 C14 -28.7(8) . . . . ?
C19A C18 C15 C14 -59.0(6) . . . . ?
C20B C18 C15 C14 87.5(7) . . . . ?
C21A C18 C15 C14 -175.6(6) . . . . ?
C21B C18 C15 C16 27.0(8) . . . . ?
C20A C18 C15 C16 -119.4(7) . . . . ?
C19B C18 C15 C16 151.0(7) . . . . ?
C19A C18 C15 C16 120.7(6) . . . . ?
C20B C18 C15 C16 -92.8(7) . . . . ?
C21A C18 C15 C16 4.1(7) . . . . ?
C12 C17 C16 C15 -0.8(5) . . . . ?
C11 C17 C16 C15 175.1(3) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C18 C15 C16 C17 -178.6(3) . . . . ?
C12 C13 C22 C28 -71.1(4) . . . . ?
C14 C13 C22 C28 103.9(4) . . . . ?
C27 C28 C22 C13 -57.5(4) . . . . ?
C23 C28 C22 C13 117.5(4) . . . . ?
O8 C34 C35 C36 -177.7(3) . . . . ?
C39 C34 C35 C36 1.2(6) . . . . ?
O8 C34 C35 C44 -0.3(6) . . . . ?
C39 C34 C35 C44 178.7(4) . . . . ?
C37 C36 C35 C34 -0.9(6) . . . . ?
C37 C36 C35 C44 -178.4(4) . . . . ?
C35 C34 C39 C38 -0.5(6) . . . . ?
O8 C34 C39 C38 178.5(3) . . . . ?
C35 C34 C39 C33 -176.0(4) . . . . ?
O8 C34 C39 C33 2.9(6) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C37 C38 C39 C33 174.8(4) . . . . ?
C24 C33 C39 C34 72.1(5) . . . . ?
C24 C33 C39 C38 -103.2(4) . . . . ?
C34 C35 C44 C6 -73.7(5) . . . . ?
C36 C35 C44 C6 103.6(4) . . . . ?
C5 C6 C44 C35 -62.9(5) . . . . ?
C1 C6 C44 C35 112.9(4) . . . . ?
C28 C23 P2B O5B -50(2) . . . . ?
C24 C23 P2B O5B 119(2) . . . . ?
C28 C23 P2B O6B 97.2(12) . . . . ?
C24 C23 P2B O6B -94.5(11) . . . . ?
C28 C23 P2B O7B -151.0(10) . . . . ?
C24 C23 P2B O7B 17.4(12) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
####################################################################### 
# 
# 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_2Me4NH2L
_database_code_depnum_ccdc_archive 'CCDC 2262872'
loop_
_audit_author_name
_audit_author_address
'Naoya Morohashi'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-08-16 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         ?
_chemical_formula_sum            'C53 H86 N2 O10 P2'
_chemical_formula_weight         973.17

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                   11.762(10)
_cell_length_b                   12.090(10)
_cell_length_c                   21.684(18)
_cell_angle_alpha                96.168(13)
_cell_angle_beta                 93.167(13)
_cell_angle_gamma                114.670(11)
_cell_volume                     2769(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)

_cell_measurement_reflns_used    735

_cell_measurement_theta_min      2.23

_cell_measurement_theta_max      18.10


_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1

_exptl_crystal_size_mid          0.1

_exptl_crystal_size_min          0.02

_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            11621
_diffrn_reflns_av_unetI/netI     0.3276
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_full        23.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8093
_reflns_number_gt                2395
_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. THETM01_ALERT_3_B and PLAT026_ALERT_3_B could not be deleted due to the weak diffraction.
 PLAT340_ALERT_3_B and PLAT430_2_B could not be deleted due to disorders.
;

_computing_data_collection       'Bruker APEX2'

_computing_cell_refinement       'Bruker SAINT'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'Bruker SHELXTL'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8093
_refine_ls_number_parameters     693
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.2487
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2716
_refine_ls_wR_factor_gt          0.2102
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.819
_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
C1 C 0.5636(7) 0.5770(8) 0.3001(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.4416(7) 0.5050(7) 0.2745(4) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.3883(7) 0.5410(7) 0.2270(4) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.305384 0.491100 0.210713 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4542(7) 0.6504(7) 0.2023(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.5764(7) 0.7205(7) 0.2306(4) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.622135 0.794535 0.216249 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6360(7) 0.6899(7) 0.2784(4) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.3943(8) 0.6876(8) 0.1497(4) 0.054(2) Uani 1 1 d D U . . .
O1 O 0.6090(6) 0.5343(6) 0.3464(3) 0.060(2) Uani 1 1 d . . . . .
H1 H 0.669(6) 0.577(6) 0.362(3) 0.01(2) Uiso 1 1 d . . . . .
C8 C 0.3697(7) 0.3773(7) 0.2942(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.377989 0.384541 0.339364 0.051 Uiso 1 1 calc R U . . .
H8A H 0.281006 0.346150 0.279542 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4854(7) 0.2378(7) 0.3013(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5393(7) 0.1684(7) 0.2680(4) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.5212(7) 0.1487(7) 0.2020(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.558350 0.104057 0.180538 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4501(7) 0.1933(7) 0.1679(4) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.4040(7) 0.2659(6) 0.2020(4) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.360508 0.301843 0.180687 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4204(7) 0.2873(7) 0.2675(4) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.4299(9) 0.1649(9) 0.0964(4) 0.065(3) Uani 1 1 d D U . . .
P1 P 0.4960(2) 0.2395(2) 0.38643(11) 0.0509(7) Uani 1 1 d . . . . .
O2 O 0.6321(5) 0.2934(5) 0.4126(2) 0.0622(18) Uani 1 1 d . . . . .
O3 O 0.4339(5) 0.1023(5) 0.3951(3) 0.081(2) Uani 1 1 d . . . . .
H3A H 0.359522 0.071935 0.380995 0.122 Uiso 1 1 calc R U . . .
O4 O 0.4229(6) 0.3048(7) 0.4164(3) 0.085(2) Uani 1 1 d . . . . .
C16 C 0.6296(7) 0.1205(7) 0.2956(4) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.596428 0.032406 0.283007 0.058 Uiso 1 1 calc R U . . .
H16A H 0.636758 0.135953 0.340837 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8406(8) 0.3057(8) 0.2975(4) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.9538(7) 0.3672(7) 0.2707(4) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.9839(7) 0.3047(7) 0.2231(4) 0.047(2) Uani 1 1 d . . . . .
H19 H 1.059205 0.345638 0.206641 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9067(8) 0.1807(8) 0.1974(4) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.7952(8) 0.1253(7) 0.2253(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.741647 0.043808 0.210195 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7599(7) 0.1840(7) 0.2735(4) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.8168(5) 0.3738(5) 0.3446(3) 0.0584(17) Uani 1 1 d . . . . .
H5A H 0.753410 0.329991 0.359398 0.088 Uiso 1 1 calc R U . . .
C23 C 0.9414(8) 0.1151(8) 0.1446(4) 0.059(2) Uani 1 1 d D U . . .
C24 C 1.0330(7) 0.5028(7) 0.2933(4) 0.044(2) Uani 1 1 d . . . . .
H24 H 1.116143 0.527360 0.279553 0.053 Uiso 1 1 calc R U . . .
H24A H 1.042576 0.517400 0.338543 0.053 Uiso 1 1 calc R U . . .
C25 C 0.9227(7) 0.6499(7) 0.3026(4) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.8504(7) 0.6970(7) 0.2696(4) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.8389(7) 0.6840(7) 0.2035(4) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.794393 0.719778 0.182933 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8925(8) 0.6196(7) 0.1691(4) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.9567(7) 0.5672(7) 0.2025(4) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.992356 0.522048 0.180207 0.054 Uiso 1 1 calc R U . . .
C30 C 0.9710(7) 0.5786(7) 0.2678(4) 0.035(2) Uani 1 1 d . . . . .
C31 C 0.8820(9) 0.6109(9) 0.0977(5) 0.067(3) Uani 1 1 d D U . . .
P2 P 0.9521(2) 0.6930(2) 0.38748(11) 0.0490(7) Uani 1 1 d . . . . .
O6 O 0.8286(5) 0.6533(5) 0.4140(2) 0.0624(18) Uani 1 1 d . . . . .
O7 O 1.0199(5) 0.8366(5) 0.3970(3) 0.071(2) Uani 1 1 d . . . . .
O8 O 1.0409(6) 0.6448(6) 0.4161(3) 0.080(2) Uani 1 1 d . . . . .
H8B H 1.001363 0.588387 0.435318 0.120 Uiso 1 1 calc R U . . .
C32 C 0.7755(7) 0.7610(7) 0.3000(4) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.789121 0.767497 0.345034 0.054 Uiso 1 1 calc R U . . .
H32A H 0.804820 0.843579 0.289249 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4107(7) 0.7741(7) 0.4177(3) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.5499(9) 0.8295(12) 0.4336(6) 0.127(5) Uani 1 1 d . . . . .
H33 H 0.584835 0.914829 0.428334 0.190 Uiso 1 1 calc R U . . .
H33A H 0.569288 0.822309 0.476119 0.190 Uiso 1 1 calc R U . . .
H33B H 0.585337 0.787174 0.406469 0.190 Uiso 1 1 calc R U . . .
C34 C 0.3603(11) 0.6425(9) 0.4264(5) 0.110(4) Uani 1 1 d . . . . .
H34 H 0.270457 0.604586 0.416397 0.165 Uiso 1 1 calc R U . . .
H34A H 0.396897 0.601302 0.399302 0.165 Uiso 1 1 calc R U . . .
H34B H 0.380848 0.636438 0.468952 0.165 Uiso 1 1 calc R U . . .
C35 C 0.3547(9) 0.8410(8) 0.4599(4) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.388186 0.925764 0.453722 0.106 Uiso 1 1 calc R U . . .
H35A H 0.264885 0.803985 0.450148 0.106 Uiso 1 1 calc R U . . .
H35B H 0.375487 0.835780 0.502575 0.106 Uiso 1 1 calc R U . . .
C36 C 0.3817(9) 0.7830(9) 0.3506(4) 0.081(3) Uani 1 1 d . . . . .
H36 H 0.414182 0.867949 0.344857 0.122 Uiso 1 1 calc R U . . .
H36A H 0.420267 0.742298 0.324536 0.122 Uiso 1 1 calc R U . . .
H36B H 0.292234 0.744407 0.339483 0.122 Uiso 1 1 calc R U . . .
N2 N 1.0457(7) 0.1782(7) 0.4162(3) 0.061(2) Uani 1 1 d . . . . .
C37 C 1.1040(11) 0.3149(8) 0.4238(5) 0.112(4) Uani 1 1 d . . . . .
H37 H 1.189184 0.344179 0.413728 0.168 Uiso 1 1 calc R U . . .
H37A H 1.056902 0.341671 0.396302 0.168 Uiso 1 1 calc R U . . .
H37B H 1.103460 0.346954 0.466171 0.168 Uiso 1 1 calc R U . . .
C38 C 1.0430(9) 0.1286(9) 0.3503(4) 0.085(3) Uani 1 1 d . . . . .
H38 H 1.127504 0.156587 0.339336 0.128 Uiso 1 1 calc R U . . .
H38A H 1.003993 0.040350 0.345296 0.128 Uiso 1 1 calc R U . . .
H38B H 0.995834 0.156744 0.323725 0.128 Uiso 1 1 calc R U . . .
C39 C 1.1238(9) 0.1385(8) 0.4578(4) 0.076(3) Uani 1 1 d . . . . .
H39 H 1.208089 0.169055 0.446309 0.114 Uiso 1 1 calc R U . . .
H39A H 1.125503 0.170695 0.500419 0.114 Uiso 1 1 calc R U . . .
H39B H 1.087840 0.050288 0.453133 0.114 Uiso 1 1 calc R U . . .
C40 C 0.9150(9) 0.1337(12) 0.4317(5) 0.125(5) Uani 1 1 d . . . . .
H40 H 0.914709 0.164904 0.474323 0.188 Uiso 1 1 calc R U . . .
H40A H 0.868425 0.161831 0.404693 0.188 Uiso 1 1 calc R U . . .
H40B H 0.876584 0.045437 0.426264 0.188 Uiso 1 1 calc R U . . .
O9A O 1.1024(14) 0.5503(12) 0.5142(6) 0.106(5) Uani 0.5 1 d . . P A -1
O9B O 0.4074(13) 0.4602(11) 0.5115(6) 0.092(5) Uani 0.5 1 d . . P B -2
C41A C 0.2988(18) 0.734(2) 0.1753(11) 0.085(6) Uani 0.5 1 d D U P C 1
H41A H 0.260635 0.757370 0.141966 0.128 Uiso 0.5 1 calc R U P C 1
H41E H 0.234837 0.669004 0.192606 0.128 Uiso 0.5 1 calc R U P C 1
H41F H 0.341799 0.803226 0.207157 0.128 Uiso 0.5 1 calc R U P C 1
C42A C 0.4888(13) 0.7960(14) 0.1219(8) 0.050(4) Uani 0.5 1 d D U P C 1
H42A H 0.445733 0.815568 0.088819 0.075 Uiso 0.5 1 calc R U P C 1
H42E H 0.527717 0.866183 0.153726 0.075 Uiso 0.5 1 calc R U P C 1
H42F H 0.552176 0.774328 0.105562 0.075 Uiso 0.5 1 calc R U P C 1
C46A C 0.5597(17) 0.196(2) 0.0731(12) 0.090(7) Uani 0.5 1 d D U P D 1
H43A H 0.595806 0.145618 0.089957 0.135 Uiso 0.5 1 calc R U P D 1
H43E H 0.550104 0.179235 0.028364 0.135 Uiso 0.5 1 calc R U P D 1
H43F H 0.614123 0.280819 0.086555 0.135 Uiso 0.5 1 calc R U P D 1
C44 C 0.3233(11) 0.0357(10) 0.0770(5) 0.121(4) Uani 1 1 d . U . . .
H44A H 0.344800 -0.023253 0.094857 0.182 Uiso 1 1 calc R U . . .
H44F H 0.246871 0.033302 0.091730 0.182 Uiso 1 1 calc R U . . .
H44G H 0.311402 0.016304 0.032348 0.182 Uiso 1 1 calc R U . . .
C45 C 0.3871(11) 0.2495(10) 0.0663(5) 0.103(4) Uani 1 1 d . U . . .
H45A H 0.327274 0.264366 0.090174 0.155 Uiso 1 1 calc R U . . .
H45E H 0.458300 0.326110 0.064766 0.155 Uiso 1 1 calc R U . . .
H45F H 0.348410 0.212170 0.024625 0.155 Uiso 1 1 calc R U . . .
C49A C 1.0538(18) 0.089(2) 0.1624(12) 0.085(7) Uani 0.5 1 d D U P E 1
H46A H 1.071172 0.046820 0.126573 0.127 Uiso 0.5 1 calc R U P E 1
H46E H 1.126011 0.164979 0.176689 0.127 Uiso 0.5 1 calc R U P E 1
H46F H 1.035118 0.038277 0.194995 0.127 Uiso 0.5 1 calc R U P E 1
C47A C 0.8335(18) -0.0138(14) 0.1188(10) 0.067(6) Uani 0.5 1 d D U P E 1
H47A H 0.860140 -0.052144 0.085146 0.100 Uiso 0.5 1 calc R U P E 1
H47E H 0.813783 -0.064187 0.151554 0.100 Uiso 0.5 1 calc R U P E 1
H47F H 0.760136 -0.004219 0.104003 0.100 Uiso 0.5 1 calc R U P E 1
C48A C 0.966(2) 0.1889(19) 0.0903(9) 0.082(6) Uani 0.5 1 d D U P E 1
H48A H 0.987895 0.146844 0.056292 0.122 Uiso 0.5 1 calc R U P E 1
H48E H 0.890849 0.197443 0.076914 0.122 Uiso 0.5 1 calc R U P E 1
H48F H 1.033222 0.268796 0.103287 0.122 Uiso 0.5 1 calc R U P E 1
C51 C 0.8933(10) 0.4976(10) 0.0676(5) 0.100(4) Uani 1 1 d . U . . .
H49A H 0.959116 0.487236 0.090938 0.151 Uiso 1 1 calc R U . . .
H49E H 0.815090 0.426683 0.067223 0.151 Uiso 1 1 calc R U . . .
H49F H 0.913054 0.507129 0.025571 0.151 Uiso 1 1 calc R U . . .
C50A C 0.7456(16) 0.586(2) 0.0745(12) 0.082(7) Uani 0.5 1 d D U P F 1
H50A H 0.687744 0.514478 0.090377 0.123 Uiso 0.5 1 calc R U P F 1
H50E H 0.730220 0.655425 0.088883 0.123 Uiso 0.5 1 calc R U P F 1
H50F H 0.734056 0.570927 0.029665 0.123 Uiso 0.5 1 calc R U P F 1
C52 C 0.9923(11) 0.7179(11) 0.0796(5) 0.132(5) Uani 1 1 d . U . . .
H51A H 1.069266 0.714810 0.094314 0.198 Uiso 1 1 calc R U . . .
H51E H 0.985979 0.713279 0.034946 0.198 Uiso 1 1 calc R U . . .
H51F H 0.991846 0.793566 0.097866 0.198 Uiso 1 1 calc R U . . .
O11 O 0.2126(6) -0.0452(6) 0.3374(3) 0.086(2) Uani 1 1 d . . . . .
H11A H 0.147331 -0.088851 0.350853 0.129 Uiso 1 1 calc R U . . .
C53 C 0.1946(9) -0.0619(9) 0.2729(5) 0.081(3) Uani 1 1 d . . . . .
H53 H 0.178772 0.003805 0.259228 0.121 Uiso 1 1 calc R U . . .
H53A H 0.123903 -0.138988 0.258199 0.121 Uiso 1 1 calc R U . . .
H53B H 0.268664 -0.062141 0.256467 0.121 Uiso 1 1 calc R U . . .
C43A C 0.334(2) 0.5814(17) 0.0963(8) 0.086(6) Uani 0.5 1 d D U P C 1
H54A H 0.296274 0.606655 0.063347 0.130 Uiso 0.5 1 calc R U P C 1
H54B H 0.396816 0.558311 0.080754 0.130 Uiso 0.5 1 calc R U P C 1
H54C H 0.270109 0.512507 0.111079 0.130 Uiso 0.5 1 calc R U P C 1
C42B C 0.471(2) 0.688(2) 0.0955(9) 0.111(7) Uani 0.5 1 d D U P C 2
H55 H 0.437183 0.710618 0.060239 0.166 Uiso 0.5 1 calc R U P C 2
H56 H 0.556840 0.745223 0.107364 0.166 Uiso 0.5 1 calc R U P C 2
H57 H 0.466463 0.606703 0.084519 0.166 Uiso 0.5 1 calc R U P C 2
C43B C 0.2648(14) 0.5894(16) 0.1210(9) 0.068(5) Uani 0.5 1 d D U P C 2
H58 H 0.232871 0.619414 0.088102 0.102 Uiso 0.5 1 calc R U P C 2
H59 H 0.272253 0.516132 0.104361 0.102 Uiso 0.5 1 calc R U P C 2
H60 H 0.208071 0.571017 0.152532 0.102 Uiso 0.5 1 calc R U P C 2
C41B C 0.367(2) 0.7953(18) 0.1753(12) 0.105(7) Uani 0.5 1 d D U P C 2
H61 H 0.329370 0.819316 0.142117 0.157 Uiso 0.5 1 calc R U P C 2
H62 H 0.311167 0.771232 0.206832 0.157 Uiso 0.5 1 calc R U P C 2
H63 H 0.444808 0.863192 0.193188 0.157 Uiso 0.5 1 calc R U P C 2
C46B C 0.5260(19) 0.129(2) 0.0657(12) 0.084(6) Uani 0.5 1 d D U P D 2
H64 H 0.544814 0.075061 0.089567 0.126 Uiso 0.5 1 calc R U P D 2
H65 H 0.491823 0.087642 0.024051 0.126 Uiso 0.5 1 calc R U P D 2
H66 H 0.601714 0.201582 0.064192 0.126 Uiso 0.5 1 calc R U P D 2
C50B C 0.7837(18) 0.644(2) 0.0684(12) 0.080(6) Uani 0.5 1 d D U P F 2
H67 H 0.701481 0.585454 0.074624 0.121 Uiso 0.5 1 calc R U P F 2
H68 H 0.796461 0.724802 0.087421 0.121 Uiso 0.5 1 calc R U P F 2
H69 H 0.790594 0.644515 0.024501 0.121 Uiso 0.5 1 calc R U P F 2
C48B C 1.0433(16) 0.2000(17) 0.1082(9) 0.069(6) Uani 0.5 1 d D U P E 2
H70 H 1.060261 0.151217 0.075266 0.104 Uiso 0.5 1 calc R U P E 2
H71 H 1.014318 0.254514 0.090725 0.104 Uiso 0.5 1 calc R U P E 2
H72 H 1.118887 0.247231 0.135945 0.104 Uiso 0.5 1 calc R U P E 2
C47B C 0.8294(19) 0.034(2) 0.0971(10) 0.096(7) Uani 0.5 1 d D U P E 2
H73 H 0.856645 -0.005806 0.064334 0.144 Uiso 0.5 1 calc R U P E 2
H74 H 0.767319 -0.026883 0.117245 0.144 Uiso 0.5 1 calc R U P E 2
H75 H 0.793529 0.083760 0.079873 0.144 Uiso 0.5 1 calc R U P E 2
C49B C 1.006(2) 0.041(2) 0.1730(12) 0.083(7) Uani 0.5 1 d D U P E 2
H76 H 1.029554 -0.002184 0.140157 0.124 Uiso 0.5 1 calc R U P E 2
H77 H 1.079890 0.096447 0.200162 0.124 Uiso 0.5 1 calc R U P E 2
H78 H 0.948809 -0.016744 0.196450 0.124 Uiso 0.5 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.356(9) . ?
C1 C2 1.375(10) . ?
C1 C6 1.423(10) . ?
C2 C3 1.376(10) . ?
C2 C8 1.541(10) . ?
C3 C4 1.407(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(10) . ?
C4 C7 1.511(11) . ?
C5 C6 1.385(10) . ?
C5 H5 0.9300 . ?
C6 C32 1.517(10) . ?
C7 C42B 1.519(15) . ?
C7 C41B 1.520(16) . ?
C7 C43A 1.524(14) . ?
C7 C43B 1.531(14) . ?
C7 C42A 1.532(13) . ?
C7 C41A 1.552(15) . ?
O1 H1 0.71(6) . ?
C8 C14 1.522(10) . ?
C8 H8 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C14 1.377(10) . ?
C9 C10 1.412(11) . ?
C9 P1 1.841(8) . ?
C10 C11 1.414(10) . ?
C10 C16 1.530(11) . ?
C11 C12 1.389(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(10) . ?
C12 C15 1.535(11) . ?
C13 C14 1.404(10) . ?
C13 H13 0.9300 . ?
C15 C45 1.505(12) . ?
C15 C46B 1.530(16) . ?
C15 C44 1.534(13) . ?
C15 C46A 1.542(16) . ?
P1 O2 1.503(6) . ?
P1 O4 1.517(7) . ?
P1 O3 1.546(6) . ?
O3 H3A 0.8200 . ?
C16 C22 1.532(10) . ?
C16 H16 0.9700 . ?
C16 H16A 0.9700 . ?
C17 O5 1.358(9) . ?
C17 C22 1.397(10) . ?
C17 C18 1.420(10) . ?
C18 C19 1.362(10) . ?
C18 C24 1.515(10) . ?
C19 C20 1.418(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(10) . ?
C20 C23 1.494(11) . ?
C21 C22 1.379(10) . ?
C21 H21 0.9300 . ?
O5 H5A 0.8200 . ?
C23 C47B 1.520(15) . ?
C23 C49A 1.522(16) . ?
C23 C48A 1.522(15) . ?
C23 C48B 1.537(14) . ?
C23 C49B 1.547(16) . ?
C23 C47A 1.560(14) . ?
C24 C30 1.517(10) . ?
C24 H24 0.9700 . ?
C24 H24A 0.9700 . ?
C25 C30 1.397(10) . ?
C25 C26 1.409(10) . ?
C25 P2 1.831(8) . ?
C26 C27 1.418(10) . ?
C26 C32 1.528(10) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(11) . ?
C28 C31 1.534(12) . ?
C29 C30 1.401(10) . ?
C29 H29 0.9300 . ?
C31 C50B 1.507(16) . ?
C31 C52 1.509(13) . ?
C31 C51 1.513(12) . ?
C31 C50A 1.546(15) . ?
P2 O6 1.497(6) . ?
P2 O8 1.527(6) . ?
P2 O7 1.562(6) . ?
O8 H8B 0.8200 . ?
C32 H32 0.9700 . ?
C32 H32A 0.9700 . ?
N1 C34 1.487(10) . ?
N1 C33 1.491(11) . ?
N1 C36 1.501(10) . ?
N1 C35 1.508(10) . ?
C33 H33 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 H34 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C35 H35 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C36 H36 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
N2 C40 1.474(11) . ?
N2 C38 1.482(10) . ?
N2 C37 1.487(10) . ?
N2 C39 1.502(10) . ?
C37 H37 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 H38 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C39 H39 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C40 H40 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C46A H43A 0.9600 . ?
C46A H43E 0.9600 . ?
C46A H43F 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44F 0.9600 . ?
C44 H44G 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45E 0.9600 . ?
C45 H45F 0.9600 . ?
C49A H46A 0.9600 . ?
C49A H46E 0.9600 . ?
C49A H46F 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C51 H49A 0.9600 . ?
C51 H49E 0.9600 . ?
C51 H49F 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C52 H51A 0.9600 . ?
C52 H51E 0.9600 . ?
C52 H51F 0.9600 . ?
O11 C53 1.384(9) . ?
O11 H11A 0.8200 . ?
C53 H53 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C43A H54A 0.9600 . ?
C43A H54B 0.9600 . ?
C43A H54C 0.9600 . ?
C42B H55 0.9600 . ?
C42B H56 0.9600 . ?
C42B H57 0.9600 . ?
C43B H58 0.9600 . ?
C43B H59 0.9600 . ?
C43B H60 0.9600 . ?
C41B H61 0.9600 . ?
C41B H62 0.9600 . ?
C41B H63 0.9600 . ?
C46B H64 0.9600 . ?
C46B H65 0.9600 . ?
C46B H66 0.9600 . ?
C50B H67 0.9600 . ?
C50B H68 0.9600 . ?
C50B H69 0.9600 . ?
C48B H70 0.9600 . ?
C48B H71 0.9600 . ?
C48B H72 0.9600 . ?
C47B H73 0.9600 . ?
C47B H74 0.9600 . ?
C47B H75 0.9600 . ?
C49B H76 0.9600 . ?
C49B H77 0.9600 . ?
C49B H78 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 116.5(8) . . ?
O1 C1 C6 123.0(7) . . ?
C2 C1 C6 120.5(8) . . ?
C1 C2 C3 120.4(8) . . ?
C1 C2 C8 119.5(8) . . ?
C3 C2 C8 119.9(7) . . ?
C2 C3 C4 122.6(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 114.6(8) . . ?
C5 C4 C7 123.6(8) . . ?
C3 C4 C7 121.8(7) . . ?
C6 C5 C4 125.9(8) . . ?
C6 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C5 C6 C1 116.0(7) . . ?
C5 C6 C32 122.6(8) . . ?
C1 C6 C32 120.8(7) . . ?
C4 C7 C42B 105.3(11) . . ?
C4 C7 C41B 109.1(11) . . ?
C42B C7 C41B 124.6(16) . . ?
C4 C7 C43A 110.6(11) . . ?
C4 C7 C43B 114.2(9) . . ?
C42B C7 C43B 100.2(13) . . ?
C41B C7 C43B 103.5(13) . . ?
C4 C7 C42A 113.1(8) . . ?
C43A C7 C42A 106.5(12) . . ?
C4 C7 C41A 109.3(11) . . ?
C43A C7 C41A 112.3(14) . . ?
C42A C7 C41A 104.9(12) . . ?
C1 O1 H1 114(5) . . ?
C14 C8 C2 111.0(6) . . ?
C14 C8 H8 109.4 . . ?
C2 C8 H8 109.4 . . ?
C14 C8 H8A 109.4 . . ?
C2 C8 H8A 109.4 . . ?
H8 C8 H8A 108.0 . . ?
C14 C9 C10 117.9(8) . . ?
C14 C9 P1 126.1(7) . . ?
C10 C9 P1 115.7(6) . . ?
C9 C10 C11 119.4(8) . . ?
C9 C10 C16 126.4(8) . . ?
C11 C10 C16 113.9(8) . . ?
C12 C11 C10 122.7(8) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C13 C12 C11 116.2(8) . . ?
C13 C12 C15 123.5(8) . . ?
C11 C12 C15 120.2(8) . . ?
C12 C13 C14 122.4(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C9 C14 C13 121.2(8) . . ?
C9 C14 C8 125.9(8) . . ?
C13 C14 C8 112.7(7) . . ?
C45 C15 C46B 118.2(12) . . ?
C45 C15 C44 105.2(9) . . ?
C46B C15 C44 92.5(11) . . ?
C45 C15 C12 113.1(9) . . ?
C46B C15 C12 115.8(12) . . ?
C44 C15 C12 108.9(8) . . ?
C45 C15 C46A 102.8(12) . . ?
C44 C15 C46A 119.4(12) . . ?
C12 C15 C46A 107.6(12) . . ?
O2 P1 O4 113.5(4) . . ?
O2 P1 O3 108.6(4) . . ?
O4 P1 O3 109.4(4) . . ?
O2 P1 C9 109.3(3) . . ?
O4 P1 C9 111.0(4) . . ?
O3 P1 C9 104.6(4) . . ?
P1 O3 H3A 109.5 . . ?
C10 C16 C22 110.6(7) . . ?
C10 C16 H16 109.5 . . ?
C22 C16 H16 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C22 C16 H16A 109.5 . . ?
H16 C16 H16A 108.1 . . ?
O5 C17 C22 124.4(8) . . ?
O5 C17 C18 115.8(7) . . ?
C22 C17 C18 119.8(8) . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 C24 122.1(7) . . ?
C17 C18 C24 118.7(8) . . ?
C18 C19 C20 123.7(8) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 114.6(8) . . ?
C21 C20 C23 123.0(8) . . ?
C19 C20 C23 122.4(8) . . ?
C22 C21 C20 124.3(8) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C21 C22 C17 118.5(8) . . ?
C21 C22 C16 120.2(7) . . ?
C17 C22 C16 121.0(8) . . ?
C17 O5 H5A 109.5 . . ?
C20 C23 C47B 112.8(12) . . ?
C20 C23 C49A 113.6(12) . . ?
C20 C23 C48A 109.4(11) . . ?
C49A C23 C48A 110.5(13) . . ?
C20 C23 C48B 114.5(10) . . ?
C47B C23 C48B 106.8(13) . . ?
C20 C23 C49B 107.5(12) . . ?
C47B C23 C49B 112.2(15) . . ?
C48B C23 C49B 102.7(13) . . ?
C20 C23 C47A 112.6(11) . . ?
C49A C23 C47A 104.5(13) . . ?
C48A C23 C47A 106.0(12) . . ?
C18 C24 C30 110.2(6) . . ?
C18 C24 H24 109.6 . . ?
C30 C24 H24 109.6 . . ?
C18 C24 H24A 109.6 . . ?
C30 C24 H24A 109.6 . . ?
H24 C24 H24A 108.1 . . ?
C30 C25 C26 117.5(8) . . ?
C30 C25 P2 125.1(7) . . ?
C26 C25 P2 117.3(7) . . ?
C25 C26 C27 121.0(8) . . ?
C25 C26 C32 124.4(8) . . ?
C27 C26 C32 114.5(8) . . ?
C28 C27 C26 121.4(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 116.5(8) . . ?
C27 C28 C31 120.0(8) . . ?
C29 C28 C31 123.4(8) . . ?
C28 C29 C30 123.9(8) . . ?
C28 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C25 C30 C29 119.3(8) . . ?
C25 C30 C24 126.4(8) . . ?
C29 C30 C24 114.2(8) . . ?
C50B C31 C52 94.9(11) . . ?
C50B C31 C51 118.3(13) . . ?
C52 C31 C51 104.9(9) . . ?
C50B C31 C28 115.9(13) . . ?
C52 C31 C28 109.1(8) . . ?
C51 C31 C28 111.3(8) . . ?
C52 C31 C50A 120.6(12) . . ?
C51 C31 C50A 102.7(11) . . ?
C28 C31 C50A 107.9(12) . . ?
O6 P2 O8 114.3(4) . . ?
O6 P2 O7 109.1(4) . . ?
O8 P2 O7 108.5(4) . . ?
O6 P2 C25 108.9(3) . . ?
O8 P2 C25 111.4(4) . . ?
O7 P2 C25 104.1(3) . . ?
P2 O8 H8B 109.5 . . ?
C6 C32 C26 110.7(6) . . ?
C6 C32 H32 109.5 . . ?
C26 C32 H32 109.5 . . ?
C6 C32 H32A 109.5 . . ?
C26 C32 H32A 109.5 . . ?
H32 C32 H32A 108.1 . . ?
C34 N1 C33 107.9(9) . . ?
C34 N1 C36 109.3(7) . . ?
C33 N1 C36 108.9(8) . . ?
C34 N1 C35 110.5(7) . . ?
C33 N1 C35 109.7(7) . . ?
C36 N1 C35 110.6(7) . . ?
N1 C33 H33 109.5 . . ?
N1 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C34 H34 109.5 . . ?
N1 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C35 H35 109.5 . . ?
N1 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C36 H36 109.5 . . ?
N1 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C40 N2 C38 108.2(8) . . ?
C40 N2 C37 109.2(9) . . ?
C38 N2 C37 109.5(7) . . ?
C40 N2 C39 111.9(8) . . ?
C38 N2 C39 109.6(8) . . ?
C37 N2 C39 108.5(7) . . ?
N2 C37 H37 109.5 . . ?
N2 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N2 C38 H38 109.5 . . ?
N2 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N2 C39 H39 109.5 . . ?
N2 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C40 H40 109.5 . . ?
N2 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C7 C41A H41A 109.5 . . ?
C7 C41A H41E 109.5 . . ?
H41A C41A H41E 109.5 . . ?
C7 C41A H41F 109.5 . . ?
H41A C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C7 C42A H42A 109.5 . . ?
C7 C42A H42E 109.5 . . ?
H42A C42A H42E 109.5 . . ?
C7 C42A H42F 109.5 . . ?
H42A C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C15 C46A H43A 109.5 . . ?
C15 C46A H43E 109.5 . . ?
H43A C46A H43E 109.5 . . ?
C15 C46A H43F 109.5 . . ?
H43A C46A H43F 109.5 . . ?
H43E C46A H43F 109.5 . . ?
C15 C44 H44A 109.5 . . ?
C15 C44 H44F 109.5 . . ?
H44A C44 H44F 109.5 . . ?
C15 C44 H44G 109.5 . . ?
H44A C44 H44G 109.5 . . ?
H44F C44 H44G 109.5 . . ?
C15 C45 H45A 109.5 . . ?
C15 C45 H45E 109.5 . . ?
H45A C45 H45E 109.5 . . ?
C15 C45 H45F 109.5 . . ?
H45A C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C23 C49A H46A 109.5 . . ?
C23 C49A H46E 109.5 . . ?
H46A C49A H46E 109.5 . . ?
C23 C49A H46F 109.5 . . ?
H46A C49A H46F 109.5 . . ?
H46E C49A H46F 109.5 . . ?
C23 C47A H47A 109.5 . . ?
C23 C47A H47E 109.5 . . ?
H47A C47A H47E 109.5 . . ?
C23 C47A H47F 109.5 . . ?
H47A C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C23 C48A H48A 109.5 . . ?
C23 C48A H48E 109.5 . . ?
H48A C48A H48E 109.5 . . ?
C23 C48A H48F 109.5 . . ?
H48A C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C31 C51 H49A 109.5 . . ?
C31 C51 H49E 109.5 . . ?
H49A C51 H49E 109.5 . . ?
C31 C51 H49F 109.5 . . ?
H49A C51 H49F 109.5 . . ?
H49E C51 H49F 109.5 . . ?
C31 C50A H50A 109.5 . . ?
C31 C50A H50E 109.5 . . ?
H50A C50A H50E 109.5 . . ?
C31 C50A H50F 109.5 . . ?
H50A C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C31 C52 H51A 109.5 . . ?
C31 C52 H51E 109.5 . . ?
H51A C52 H51E 109.5 . . ?
C31 C52 H51F 109.5 . . ?
H51A C52 H51F 109.5 . . ?
H51E C52 H51F 109.5 . . ?
C53 O11 H11A 109.5 . . ?
O11 C53 H53 109.5 . . ?
O11 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
O11 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C7 C43A H54A 109.5 . . ?
C7 C43A H54B 109.5 . . ?
H54A C43A H54B 109.5 . . ?
C7 C43A H54C 109.5 . . ?
H54A C43A H54C 109.5 . . ?
H54B C43A H54C 109.5 . . ?
C7 C42B H55 109.5 . . ?
C7 C42B H56 109.5 . . ?
H55 C42B H56 109.5 . . ?
C7 C42B H57 109.5 . . ?
H55 C42B H57 109.5 . . ?
H56 C42B H57 109.5 . . ?
C7 C43B H58 109.5 . . ?
C7 C43B H59 109.5 . . ?
H58 C43B H59 109.5 . . ?
C7 C43B H60 109.5 . . ?
H58 C43B H60 109.5 . . ?
H59 C43B H60 109.5 . . ?
C7 C41B H61 109.5 . . ?
C7 C41B H62 109.5 . . ?
H61 C41B H62 109.5 . . ?
C7 C41B H63 109.5 . . ?
H61 C41B H63 109.5 . . ?
H62 C41B H63 109.5 . . ?
C15 C46B H64 109.5 . . ?
C15 C46B H65 109.5 . . ?
H64 C46B H65 109.5 . . ?
C15 C46B H66 109.5 . . ?
H64 C46B H66 109.5 . . ?
H65 C46B H66 109.5 . . ?
C31 C50B H67 109.5 . . ?
C31 C50B H68 109.5 . . ?
H67 C50B H68 109.5 . . ?
C31 C50B H69 109.5 . . ?
H67 C50B H69 109.5 . . ?
H68 C50B H69 109.5 . . ?
C23 C48B H70 109.5 . . ?
C23 C48B H71 109.5 . . ?
H70 C48B H71 109.5 . . ?
C23 C48B H72 109.5 . . ?
H70 C48B H72 109.5 . . ?
H71 C48B H72 109.5 . . ?
C23 C47B H73 109.5 . . ?
C23 C47B H74 109.5 . . ?
H73 C47B H74 109.5 . . ?
C23 C47B H75 109.5 . . ?
H73 C47B H75 109.5 . . ?
H74 C47B H75 109.5 . . ?
C23 C49B H76 109.5 . . ?
C23 C49B H77 109.5 . . ?
H76 C49B H77 109.5 . . ?
C23 C49B H78 109.5 . . ?
H76 C49B H78 109.5 . . ?
H77 C49B H78 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.6(7) . . . . ?
C6 C1 C2 C3 0.5(12) . . . . ?
O1 C1 C2 C8 -6.2(11) . . . . ?
C6 C1 C2 C8 173.9(7) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C8 C2 C3 C4 -172.9(7) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C2 C3 C4 C7 179.3(8) . . . . ?
C3 C4 C5 C6 1.7(12) . . . . ?
C7 C4 C5 C6 -179.2(8) . . . . ?
C4 C5 C6 C1 -0.8(12) . . . . ?
C4 C5 C6 C32 170.3(8) . . . . ?
O1 C1 C6 C5 179.7(8) . . . . ?
C2 C1 C6 C5 -0.4(11) . . . . ?
O1 C1 C6 C32 8.5(12) . . . . ?
C2 C1 C6 C32 -171.6(7) . . . . ?
C5 C4 C7 C42B 64.6(14) . . . . ?
C3 C4 C7 C42B -116.4(13) . . . . ?
C5 C4 C7 C41B -71.3(14) . . . . ?
C3 C4 C7 C41B 107.8(13) . . . . ?
C5 C4 C7 C43A 130.9(12) . . . . ?
C3 C4 C7 C43A -50.0(14) . . . . ?
C5 C4 C7 C43B 173.5(12) . . . . ?
C3 C4 C7 C43B -7.5(14) . . . . ?
C5 C4 C7 C42A 11.6(13) . . . . ?
C3 C4 C7 C42A -169.4(10) . . . . ?
C5 C4 C7 C41A -104.9(13) . . . . ?
C3 C4 C7 C41A 74.2(13) . . . . ?
C1 C2 C8 C14 -71.6(9) . . . . ?
C3 C2 C8 C14 101.9(9) . . . . ?
C14 C9 C10 C11 -2.2(10) . . . . ?
P1 C9 C10 C11 171.8(5) . . . . ?
C14 C9 C10 C16 171.0(7) . . . . ?
P1 C9 C10 C16 -15.0(10) . . . . ?
C9 C10 C11 C12 -1.1(11) . . . . ?
C16 C10 C11 C12 -175.2(7) . . . . ?
C10 C11 C12 C13 4.2(11) . . . . ?
C10 C11 C12 C15 -177.8(7) . . . . ?
C11 C12 C13 C14 -4.1(10) . . . . ?
C15 C12 C13 C14 178.0(7) . . . . ?
C10 C9 C14 C13 2.3(11) . . . . ?
P1 C9 C14 C13 -171.0(5) . . . . ?
C10 C9 C14 C8 -172.0(6) . . . . ?
P1 C9 C14 C8 14.7(11) . . . . ?
C12 C13 C14 C9 0.9(11) . . . . ?
C12 C13 C14 C8 175.9(6) . . . . ?
C2 C8 C14 C9 111.7(8) . . . . ?
C2 C8 C14 C13 -63.0(8) . . . . ?
C13 C12 C15 C45 15.7(12) . . . . ?
C11 C12 C15 C45 -162.2(8) . . . . ?
C13 C12 C15 C46B 156.7(12) . . . . ?
C11 C12 C15 C46B -21.2(15) . . . . ?
C13 C12 C15 C44 -100.8(10) . . . . ?
C11 C12 C15 C44 81.3(10) . . . . ?
C13 C12 C15 C46A 128.5(12) . . . . ?
C11 C12 C15 C46A -49.4(14) . . . . ?
C14 C9 P1 O2 -126.3(7) . . . . ?
C10 C9 P1 O2 60.2(6) . . . . ?
C14 C9 P1 O4 -0.4(8) . . . . ?
C10 C9 P1 O4 -173.8(6) . . . . ?
C14 C9 P1 O3 117.5(7) . . . . ?
C10 C9 P1 O3 -55.9(6) . . . . ?
C9 C10 C16 C22 -113.6(8) . . . . ?
C11 C10 C16 C22 60.0(9) . . . . ?
O5 C17 C18 C19 -179.9(7) . . . . ?
C22 C17 C18 C19 -2.1(12) . . . . ?
O5 C17 C18 C24 -3.8(11) . . . . ?
C22 C17 C18 C24 174.0(7) . . . . ?
C17 C18 C19 C20 1.3(13) . . . . ?
C24 C18 C19 C20 -174.6(7) . . . . ?
C18 C19 C20 C21 -0.5(12) . . . . ?
C18 C19 C20 C23 179.2(8) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C23 C20 C21 C22 -179.2(8) . . . . ?
C20 C21 C22 C17 -1.3(13) . . . . ?
C20 C21 C22 C16 172.9(7) . . . . ?
O5 C17 C22 C21 179.6(8) . . . . ?
C18 C17 C22 C21 2.1(12) . . . . ?
O5 C17 C22 C16 5.5(13) . . . . ?
C18 C17 C22 C16 -172.1(7) . . . . ?
C10 C16 C22 C21 -99.8(9) . . . . ?
C10 C16 C22 C17 74.2(10) . . . . ?
C21 C20 C23 C47B 39.9(15) . . . . ?
C19 C20 C23 C47B -139.7(12) . . . . ?
C21 C20 C23 C49A -111.2(13) . . . . ?
C19 C20 C23 C49A 69.2(14) . . . . ?
C21 C20 C23 C48A 124.8(12) . . . . ?
C19 C20 C23 C48A -54.8(13) . . . . ?
C21 C20 C23 C48B 162.4(11) . . . . ?
C19 C20 C23 C48B -17.2(14) . . . . ?
C21 C20 C23 C49B -84.2(13) . . . . ?
C19 C20 C23 C49B 96.2(12) . . . . ?
C21 C20 C23 C47A 7.3(14) . . . . ?
C19 C20 C23 C47A -172.3(10) . . . . ?
C19 C18 C24 C30 102.0(9) . . . . ?
C17 C18 C24 C30 -74.0(9) . . . . ?
C30 C25 C26 C27 -6.9(10) . . . . ?
P2 C25 C26 C27 170.3(5) . . . . ?
C30 C25 C26 C32 171.1(6) . . . . ?
P2 C25 C26 C32 -11.7(9) . . . . ?
C25 C26 C27 C28 3.4(11) . . . . ?
C32 C26 C27 C28 -174.7(6) . . . . ?
C26 C27 C28 C29 0.6(11) . . . . ?
C26 C27 C28 C31 -178.0(7) . . . . ?
C27 C28 C29 C30 -1.1(11) . . . . ?
C31 C28 C29 C30 177.5(7) . . . . ?
C26 C25 C30 C29 6.3(10) . . . . ?
P2 C25 C30 C29 -170.6(5) . . . . ?
C26 C25 C30 C24 -169.7(7) . . . . ?
P2 C25 C30 C24 13.4(10) . . . . ?
C28 C29 C30 C25 -2.5(11) . . . . ?
C28 C29 C30 C24 174.0(7) . . . . ?
C18 C24 C30 C25 114.8(8) . . . . ?
C18 C24 C30 C29 -61.4(9) . . . . ?
C27 C28 C31 C50B -16.1(15) . . . . ?
C29 C28 C31 C50B 165.3(12) . . . . ?
C27 C28 C31 C52 89.4(10) . . . . ?
C29 C28 C31 C52 -89.1(10) . . . . ?
C27 C28 C31 C51 -155.2(8) . . . . ?
C29 C28 C31 C51 26.2(12) . . . . ?
C27 C28 C31 C50A -43.2(13) . . . . ?
C29 C28 C31 C50A 138.2(12) . . . . ?
C30 C25 P2 O6 -125.0(6) . . . . ?
C26 C25 P2 O6 58.1(6) . . . . ?
C30 C25 P2 O8 2.0(7) . . . . ?
C26 C25 P2 O8 -175.0(6) . . . . ?
C30 C25 P2 O7 118.7(6) . . . . ?
C26 C25 P2 O7 -58.3(6) . . . . ?
C5 C6 C32 C26 -97.4(9) . . . . ?
C1 C6 C32 C26 73.2(9) . . . . ?
C25 C26 C32 C6 -118.0(8) . . . . ?
C27 C26 C32 C6 60.0(8) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.078


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
