# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_mo_CMMEtPOf1-b
_database_code_depnum_ccdc_archive 'CCDC 2053978'
loop_
_audit_author_name
_audit_author_address
'Eduardo Carmelo Escudero Adan'
;ICIQ
Spain
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H60 N7 O5 P'
_chemical_formula_weight         1098.21

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                   45.052(3)
_cell_length_b                   8.9139(4)
_cell_length_c                   28.1224(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.3554(13)
_cell_angle_gamma                90
_cell_volume                     10988.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6102
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      23.10

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             4624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            59119
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         24.136
_diffrn_reflns_theta_full        24.136
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17492
_reflns_number_gt                9081
_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 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17492
_refine_ls_number_parameters     1489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2046
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.26867(3) 0.26156(13) 0.11596(4) 0.0211(3) Uani 1 1 d . . . . .
O1A O 0.25412(6) 0.2255(3) 0.06008(10) 0.0238(7) Uani 1 1 d . . . . .
O2A O 0.27690(6) 0.4174(3) 0.12736(11) 0.0246(8) Uani 1 1 d . . . . .
O3A O 0.24422(6) 0.1935(3) 0.14258(11) 0.0260(8) Uani 1 1 d . . . . .
O4A O 0.03294(7) 0.0675(4) 0.11174(13) 0.0467(10) Uani 1 1 d . . . . .
O5A O 0.03288(9) 0.0579(4) 0.02922(14) 0.0572(11) Uani 1 1 d . . . . .
N1A N 0.12630(8) 0.5934(4) 0.00328(13) 0.0240(9) Uani 1 1 d . . . . .
H1A H 0.130198 0.526831 0.027026 0.029 Uiso 1 1 calc R U . . .
N2A N 0.18251(8) 0.6484(4) 0.09682(13) 0.0229(9) Uani 1 1 d . . . . .
H2AN H 0.168307 0.578970 0.093767 0.027 Uiso 1 1 calc R U . . .
N3A N 0.13764(7) 0.5964(4) 0.17155(13) 0.0217(9) Uani 1 1 d . . . . .
H3AN H 0.137972 0.534946 0.147192 0.026 Uiso 1 1 calc R U . . .
N4A N 0.08036(8) 0.5572(4) 0.07853(13) 0.0254(9) Uani 1 1 d . . . . .
H4A H 0.096671 0.500384 0.081619 0.030 Uiso 1 1 calc R U . . .
N5A N 0.40362(8) -0.3778(4) 0.17702(14) 0.0321(10) Uani 1 1 d . . . . .
H5A H 0.399406 -0.473501 0.179473 0.039 Uiso 1 1 calc R U . . .
C1A C 0.19277(9) 0.7097(5) 0.05867(16) 0.0187(10) Uani 1 1 d . . . . .
C2A C 0.21388(10) 0.8148(5) 0.07778(16) 0.0238(11) Uani 1 1 d . . . . .
H2A H 0.224527 0.876915 0.059853 0.029 Uiso 1 1 calc R U . . .
C3A C 0.21735(10) 0.8160(5) 0.12959(17) 0.0260(12) Uani 1 1 d . . . . .
H3A H 0.230846 0.878286 0.152170 0.031 Uiso 1 1 calc R U . . .
C4A C 0.19780(9) 0.7118(5) 0.14095(16) 0.0200(11) Uani 1 1 d . . . . .
C5A C 0.19410(9) 0.6527(5) 0.18957(16) 0.0197(11) Uani 1 1 d . . . . .
C6A C 0.21676(10) 0.7351(5) 0.23050(16) 0.0244(11) Uani 1 1 d . . . . .
H6AA H 0.215033 0.695814 0.262290 0.037 Uiso 1 1 calc R U . . .
H6AB H 0.212128 0.842646 0.228785 0.037 Uiso 1 1 calc R U . . .
H6AC H 0.237579 0.719338 0.226500 0.037 Uiso 1 1 calc R U . . .
C7A C 0.20184(9) 0.4833(5) 0.19407(15) 0.0191(11) Uani 1 1 d . . . . .
C8A C 0.22065(9) 0.4204(5) 0.16672(16) 0.0201(11) Uani 1 1 d . . . . .
H8A H 0.229231 0.481146 0.145579 0.024 Uiso 1 1 calc R U . . .
C9A C 0.22675(9) 0.2682(5) 0.17060(16) 0.0195(11) Uani 1 1 d . . . . .
C10A C 0.21468(9) 0.1779(5) 0.20116(16) 0.0215(11) Uani 1 1 d . . . . .
H10A H 0.218462 0.072967 0.202441 0.026 Uiso 1 1 calc R U . . .
C11A C 0.19690(10) 0.2421(5) 0.23008(16) 0.0258(11) Uani 1 1 d . . . . .
H11A H 0.189008 0.181626 0.252106 0.031 Uiso 1 1 calc R U . . .
C12A C 0.19074(9) 0.3938(5) 0.22675(16) 0.0231(11) Uani 1 1 d . . . . .
H12A H 0.178836 0.437754 0.246900 0.028 Uiso 1 1 calc R U . . .
C13A C 0.16227(9) 0.6772(5) 0.19673(16) 0.0198(11) Uani 1 1 d . . . . .
C14A C 0.15202(10) 0.7626(5) 0.23003(17) 0.0261(12) Uani 1 1 d . . . . .
H14A H 0.163845 0.831598 0.252385 0.031 Uiso 1 1 calc R U . . .
C15A C 0.12061(10) 0.7302(5) 0.22536(17) 0.0271(12) Uani 1 1 d . . . . .
H15A H 0.107651 0.774017 0.243812 0.033 Uiso 1 1 calc R U . . .
C16A C 0.11244(9) 0.6251(5) 0.18973(16) 0.0217(11) Uani 1 1 d . . . . .
C17A C 0.08143(10) 0.5524(5) 0.16862(17) 0.0268(12) Uani 1 1 d . . . . .
C18A C 0.05969(10) 0.5969(5) 0.20079(18) 0.0318(12) Uani 1 1 d . . . . .
H18A H 0.039741 0.550181 0.188127 0.048 Uiso 1 1 calc R U . . .
H18B H 0.057399 0.706240 0.200487 0.048 Uiso 1 1 calc R U . . .
H18C H 0.068031 0.562764 0.234345 0.048 Uiso 1 1 calc R U . . .
C19A C 0.08347(10) 0.3790(5) 0.16710(17) 0.0272(12) Uani 1 1 d . . . . .
C20A C 0.10845(10) 0.2961(5) 0.19090(17) 0.0305(12) Uani 1 1 d . . . . .
H20A H 0.125301 0.345716 0.211400 0.037 Uiso 1 1 calc R U . . .
C21A C 0.10928(11) 0.1414(5) 0.18532(18) 0.0340(13) Uani 1 1 d . . . . .
H21A H 0.127015 0.087132 0.200891 0.041 Uiso 1 1 calc R U . . .
C22A C 0.08443(11) 0.0654(6) 0.15716(18) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.084927 -0.040191 0.152793 0.044 Uiso 1 1 calc R U . . .
C23A C 0.05876(11) 0.1492(6) 0.13555(18) 0.0360(13) Uani 1 1 d . . . . .
C24A C 0.05829(10) 0.3021(5) 0.13968(17) 0.0279(12) Uani 1 1 d . . . . .
H24A H 0.040650 0.356422 0.123726 0.034 Uiso 1 1 calc R U . . .
C25A C 0.01855(12) 0.1048(7) 0.0637(2) 0.0502(16) Uani 1 1 d . . . . .
H25A H -0.002263 0.061694 0.056262 0.060 Uiso 1 1 calc R U . . .
H25D H 0.016436 0.215278 0.061337 0.060 Uiso 1 1 calc R U . . .
C26A C 0.06879(9) 0.6065(5) 0.11680(17) 0.0229(11) Uani 1 1 d . . . . .
C27A C 0.04453(11) 0.6962(6) 0.09709(19) 0.0391(14) Uani 1 1 d . . . . .
H27A H 0.032164 0.748391 0.114789 0.047 Uiso 1 1 calc R U . . .
C29A C 0.06305(10) 0.6086(5) 0.03464(17) 0.0269(12) Uani 1 1 d . . . . .
C30A C 0.06936(10) 0.5571(5) -0.01342(17) 0.0285(12) Uani 1 1 d . . . . .
C31A C 0.04133(10) 0.6024(5) -0.05482(18) 0.0359(13) Uani 1 1 d . . . . .
H31A H 0.044350 0.566672 -0.086322 0.054 Uiso 1 1 calc R U . . .
H31B H 0.039219 0.711821 -0.055699 0.054 Uiso 1 1 calc R U . . .
H31C H 0.022813 0.557045 -0.048443 0.054 Uiso 1 1 calc R U . . .
C32A C 0.07107(10) 0.3852(5) -0.01343(16) 0.0260(12) Uani 1 1 d . . . . .
C33A C 0.05133(10) 0.3032(6) 0.00878(17) 0.0340(13) Uani 1 1 d . . . . .
H33A H 0.037333 0.354797 0.023553 0.041 Uiso 1 1 calc R U . . .
C34A C 0.05208(11) 0.1481(6) 0.00934(18) 0.0366(13) Uani 1 1 d . . . . .
C35A C 0.07220(11) 0.0715(6) -0.0115(2) 0.0404(14) Uani 1 1 d . . . . .
H35A H 0.073361 -0.034848 -0.009563 0.049 Uiso 1 1 calc R U . . .
C36A C 0.09071(11) 0.1505(6) -0.0352(2) 0.0402(14) Uani 1 1 d . . . . .
H36A H 0.104106 0.097534 -0.050847 0.048 Uiso 1 1 calc R U . . .
C37A C 0.09017(10) 0.3049(5) -0.03670(18) 0.0329(13) Uani 1 1 d . . . . .
H37A H 0.102915 0.357134 -0.053726 0.039 Uiso 1 1 calc R U . . .
C38A C 0.09740(10) 0.6313(5) -0.02313(17) 0.0250(11) Uani 1 1 d . . . . .
C39A C 0.10133(10) 0.7413(5) -0.05492(17) 0.0281(12) Uani 1 1 d . . . . .
H39A H 0.085401 0.791500 -0.077288 0.034 Uiso 1 1 calc R U . . .
C40A C 0.13278(10) 0.7684(5) -0.04927(16) 0.0273(12) Uani 1 1 d . . . . .
H40A H 0.141654 0.838677 -0.067302 0.033 Uiso 1 1 calc R U . . .
C41A C 0.14835(10) 0.6752(5) -0.01299(16) 0.0216(11) Uani 1 1 d . . . . .
C42A C 0.18226(9) 0.6499(5) 0.00675(16) 0.0202(11) Uani 1 1 d . . . . .
C43A C 0.19958(10) 0.7325(5) -0.02632(16) 0.0241(11) Uani 1 1 d . . . . .
H43A H 0.193307 0.693091 -0.059660 0.036 Uiso 1 1 calc R U . . .
H43B H 0.221556 0.717411 -0.013990 0.036 Uiso 1 1 calc R U . . .
H43C H 0.194927 0.839961 -0.026430 0.036 Uiso 1 1 calc R U . . .
C44A C 0.19058(9) 0.4829(5) 0.00566(15) 0.0199(11) Uani 1 1 d . . . . .
C45A C 0.17325(9) 0.3823(5) -0.02747(16) 0.0231(11) Uani 1 1 d . . . . .
H45A H 0.155115 0.416601 -0.049147 0.028 Uiso 1 1 calc R U . . .
C46A C 0.18177(10) 0.2345(5) -0.02955(16) 0.0234(11) Uani 1 1 d . . . . .
H46A H 0.169216 0.167580 -0.051769 0.028 Uiso 1 1 calc R U . . .
C47A C 0.20840(10) 0.1835(5) 0.00045(16) 0.0230(11) Uani 1 1 d . . . . .
H47A H 0.214455 0.081778 -0.000884 0.028 Uiso 1 1 calc R U . . .
C48A C 0.22621(9) 0.2830(5) 0.03263(16) 0.0217(11) Uani 1 1 d . . . . .
C49A C 0.21774(9) 0.4304(5) 0.03580(16) 0.0218(11) Uani 1 1 d . . . . .
H49A H 0.230304 0.496178 0.058400 0.026 Uiso 1 1 calc R U . . .
C50A C 0.30002(10) 0.1359(5) 0.12834(15) 0.0210(11) Uani 1 1 d . . . . .
C51A C 0.29778(10) -0.0179(5) 0.13021(15) 0.0214(11) Uani 1 1 d . . . . .
H51A H 0.278179 -0.063273 0.124267 0.026 Uiso 1 1 calc R U . . .
C52A C 0.32410(10) -0.1098(5) 0.14080(15) 0.0215(11) Uani 1 1 d . . . . .
C53A C 0.32298(10) -0.2683(5) 0.14407(16) 0.0237(11) Uani 1 1 d . . . . .
H53A H 0.303740 -0.317145 0.138312 0.028 Uiso 1 1 calc R U . . .
C54A C 0.34891(10) -0.3517(5) 0.15528(17) 0.0271(12) Uani 1 1 d . . . . .
H54A H 0.347430 -0.457612 0.157536 0.032 Uiso 1 1 calc R U . . .
C55A C 0.37852(10) -0.2828(5) 0.16381(16) 0.0249(11) Uani 1 1 d . . . . .
C56A C 0.37991(10) -0.1302(5) 0.15988(16) 0.0248(11) Uani 1 1 d . . . . .
H56A H 0.399296 -0.082989 0.165048 0.030 Uiso 1 1 calc R U . . .
C57A C 0.35321(10) -0.0402(5) 0.14830(15) 0.0214(11) Uani 1 1 d . . . . .
C58A C 0.35513(9) 0.1177(5) 0.14488(15) 0.0198(11) Uani 1 1 d . . . . .
H58A H 0.374497 0.164577 0.149081 0.024 Uiso 1 1 calc R U . . .
C59A C 0.32902(10) 0.2037(5) 0.13549(15) 0.0244(11) Uani 1 1 d . . . . .
H59A H 0.330561 0.309772 0.133808 0.029 Uiso 1 1 calc R U . . .
C60A C 0.43477(10) -0.3412(5) 0.18694(17) 0.0281(12) Uani 1 1 d . . . . .
C61A C 0.45504(11) -0.4233(5) 0.22242(18) 0.0362(13) Uani 1 1 d . . . . .
H61A H 0.447537 -0.499128 0.240310 0.043 Uiso 1 1 calc R U . . .
C62A C 0.48601(12) -0.3949(6) 0.23167(19) 0.0409(15) Uani 1 1 d . . . . .
H62A H 0.499622 -0.453029 0.255466 0.049 Uiso 1 1 calc R U . . .
C63A C 0.49759(12) -0.2825(6) 0.20664(19) 0.0398(14) Uani 1 1 d . . . . .
H63A H 0.518838 -0.261504 0.213757 0.048 Uiso 1 1 calc R U . . .
C64A C 0.47749(11) -0.2023(6) 0.17127(19) 0.0388(14) Uani 1 1 d . . . . .
H64A H 0.485034 -0.125421 0.153824 0.047 Uiso 1 1 calc R U . . .
C65A C 0.44636(11) -0.2321(5) 0.16078(18) 0.0353(13) Uani 1 1 d . . . . .
H65A H 0.432946 -0.177860 0.135622 0.042 Uiso 1 1 calc R U . . .
P1B P 0.23136(3) 0.56443(14) 0.37408(4) 0.0234(3) Uani 1 1 d . . . . .
O1B O 0.24506(6) 0.5288(3) 0.43035(11) 0.0253(8) Uani 1 1 d . . . . .
O2B O 0.22341(6) 0.7204(3) 0.36241(11) 0.0265(8) Uani 1 1 d . . . . .
O3B O 0.25665(6) 0.4949(3) 0.34928(11) 0.0264(8) Uani 1 1 d . . . . .
O4B O 0.46598(7) 0.3824(3) 0.38284(12) 0.0377(9) Uani 1 1 d . . . . .
O5B O 0.47209(7) 0.3814(3) 0.46716(12) 0.0370(9) Uani 1 1 d . . . . .
N1B N 0.31747(7) 0.9494(4) 0.39619(12) 0.0199(9) Uani 1 1 d . . . . .
H1B H 0.331289 0.878095 0.399221 0.024 Uiso 1 1 calc R U . . .
N2B N 0.36275(7) 0.9045(4) 0.32101(13) 0.0210(9) Uani 1 1 d . . . . .
H2BN H 0.362399 0.837826 0.343963 0.025 Uiso 1 1 calc R U . . .
N3B N 0.41993(7) 0.8714(4) 0.41524(13) 0.0205(9) Uani 1 1 d . . . . .
H3BN H 0.403884 0.812531 0.411495 0.025 Uiso 1 1 calc R U . . .
N4B N 0.37330(8) 0.9025(4) 0.48943(13) 0.0210(9) Uani 1 1 d . . . . .
H4B H 0.369670 0.842456 0.463892 0.025 Uiso 1 1 calc R U . . .
N5B N 0.10007(9) -0.0908(4) 0.32807(15) 0.0339(11) Uani 1 1 d . . . . .
H5B H 0.104067 -0.181940 0.339811 0.041 Uiso 1 1 calc R U . . .
C1B C 0.30760(9) 1.0130(5) 0.43461(16) 0.0198(11) Uani 1 1 d . . . . .
C2B C 0.28690(10) 1.1215(5) 0.41528(16) 0.0282(12) Uani 1 1 d . . . . .
H2B H 0.276323 1.184932 0.432924 0.034 Uiso 1 1 calc R U . . .
C3B C 0.28411(10) 1.1219(5) 0.36392(17) 0.0268(12) Uani 1 1 d . . . . .
H3B H 0.271416 1.187103 0.341260 0.032 Uiso 1 1 calc R U . . .
C4B C 0.30269(9) 1.0131(5) 0.35245(16) 0.0203(11) Uani 1 1 d . . . . .
C5B C 0.30635(9) 0.9548(5) 0.30373(16) 0.0209(11) Uani 1 1 d . . . . .
C6B C 0.28281(9) 1.0349(5) 0.26301(16) 0.0235(11) Uani 1 1 d . . . . .
H6BA H 0.283926 0.993807 0.231155 0.035 Uiso 1 1 calc R U . . .
H6BB H 0.287294 1.142593 0.263812 0.035 Uiso 1 1 calc R U . . .
H6BC H 0.262267 1.019219 0.268237 0.035 Uiso 1 1 calc R U . . .
C7B C 0.29884(9) 0.7856(5) 0.29809(16) 0.0204(11) Uani 1 1 d . . . . .
C8B C 0.28163(9) 0.7175(5) 0.32746(15) 0.0196(11) Uani 1 1 d . . . . .
H8B H 0.275837 0.772586 0.352797 0.024 Uiso 1 1 calc R U . . .
C9B C 0.27316(9) 0.5699(5) 0.31933(16) 0.0199(11) Uani 1 1 d . . . . .
C10B C 0.28032(10) 0.4873(5) 0.28230(17) 0.0254(12) Uani 1 1 d . . . . .
H10B H 0.273726 0.386263 0.276859 0.030 Uiso 1 1 calc R U . . .
C11B C 0.29740(10) 0.5547(5) 0.25304(17) 0.0276(12) Uani 1 1 d . . . . .
H11B H 0.302728 0.499368 0.227365 0.033 Uiso 1 1 calc R U . . .
C12B C 0.30672(9) 0.7029(5) 0.26117(16) 0.0237(11) Uani 1 1 d . . . . .
H12B H 0.318624 0.747871 0.241214 0.028 Uiso 1 1 calc R U . . .
C13B C 0.33793(10) 0.9844(5) 0.29609(16) 0.0205(11) Uani 1 1 d . . . . .
C14B C 0.34794(10) 1.0795(5) 0.26504(16) 0.0257(11) Uani 1 1 d . . . . .
H14B H 0.335813 1.149571 0.243512 0.031 Uiso 1 1 calc R U . . .
C15B C 0.37968(10) 1.0550(5) 0.27067(16) 0.0261(11) Uani 1 1 d . . . . .
H15B H 0.392639 1.106334 0.253826 0.031 Uiso 1 1 calc R U . . .
C16B C 0.38827(9) 0.9441(5) 0.30471(15) 0.0182(10) Uani 1 1 d . . . . .
C17B C 0.41909(9) 0.8729(5) 0.32515(16) 0.0186(10) Uani 1 1 d . . . . .
C18B C 0.44127(9) 0.9230(5) 0.29374(16) 0.0245(11) Uani 1 1 d . . . . .
H18D H 0.461317 0.877358 0.306516 0.037 Uiso 1 1 calc R U . . .
H18E H 0.443231 1.032550 0.294942 0.037 Uiso 1 1 calc R U . . .
H18F H 0.433347 0.891011 0.259849 0.037 Uiso 1 1 calc R U . . .
C19B C 0.41771(9) 0.7004(5) 0.32454(16) 0.0215(11) Uani 1 1 d . . . . .
C20B C 0.39425(10) 0.6183(5) 0.29468(17) 0.0254(11) Uani 1 1 d . . . . .
H20B H 0.378058 0.669120 0.273042 0.030 Uiso 1 1 calc R U . . .
C21B C 0.39451(10) 0.4641(5) 0.29650(18) 0.0299(12) Uani 1 1 d . . . . .
H21B H 0.378312 0.409221 0.276312 0.036 Uiso 1 1 calc R U . . .
C22B C 0.41805(10) 0.3877(5) 0.32734(18) 0.0325(13) Uani 1 1 d . . . . .
H22B H 0.417755 0.281275 0.328863 0.039 Uiso 1 1 calc R U . . .
C23B C 0.44211(10) 0.4676(5) 0.35607(16) 0.0254(11) Uani 1 1 d . . . . .
C24B C 0.44195(10) 0.6220(5) 0.35451(16) 0.0233(11) Uani 1 1 d . . . . .
H24B H 0.458513 0.676219 0.374025 0.028 Uiso 1 1 calc R U . . .
C25B C 0.48348(10) 0.4335(5) 0.42840(17) 0.0279(12) Uani 1 1 d . . . . .
H25B H 0.504822 0.399184 0.432528 0.034 Uiso 1 1 calc R U . . .
H25C H 0.483542 0.544603 0.428685 0.034 Uiso 1 1 calc R U . . .
C26B C 0.43184(9) 0.9246(5) 0.37787(16) 0.0195(10) Uani 1 1 d . . . . .
C27B C 0.45545(10) 1.0161(5) 0.39799(17) 0.0258(12) Uani 1 1 d . . . . .
H27B H 0.467834 1.070278 0.380815 0.031 Uiso 1 1 calc R U . . .
C28B C 0.45831(10) 1.0164(5) 0.44933(17) 0.0250(11) Uani 1 1 d . . . . .
H28B H 0.472859 1.071959 0.472515 0.030 Uiso 1 1 calc R U . . .
C28A C 0.04093(11) 0.6983(6) 0.04556(19) 0.0376(13) Uani 1 1 d . . . . .
H28A H 0.025854 0.752279 0.022775 0.045 Uiso 1 1 calc R U . . .
C29B C 0.43671(9) 0.9236(5) 0.45968(16) 0.0208(11) Uani 1 1 d . . . . .
C30B C 0.43101(9) 0.8702(5) 0.50746(16) 0.0219(11) Uani 1 1 d . . . . .
C31B C 0.45790(9) 0.9194(5) 0.54870(16) 0.0262(11) Uani 1 1 d . . . . .
H31D H 0.454112 0.889095 0.580267 0.039 Uiso 1 1 calc R U . . .
H31E H 0.460087 1.028734 0.547945 0.039 Uiso 1 1 calc R U . . .
H31F H 0.476681 0.871875 0.544221 0.039 Uiso 1 1 calc R U . . .
C32B C 0.43008(9) 0.6970(5) 0.50755(16) 0.0230(11) Uani 1 1 d . . . . .
C33B C 0.45036(10) 0.6194(5) 0.48544(16) 0.0245(11) Uani 1 1 d . . . . .
H33B H 0.463760 0.673898 0.470246 0.029 Uiso 1 1 calc R U . . .
C34B C 0.45109(10) 0.4640(5) 0.48546(17) 0.0256(11) Uani 1 1 d . . . . .
C35B C 0.43144(10) 0.3821(5) 0.50651(17) 0.0310(13) Uani 1 1 d . . . . .
H35B H 0.431505 0.275567 0.505460 0.037 Uiso 1 1 calc R U . . .
C36B C 0.41159(10) 0.4578(5) 0.52920(18) 0.0327(13) Uani 1 1 d . . . . .
H36B H 0.398239 0.402733 0.544341 0.039 Uiso 1 1 calc R U . . .
C37B C 0.41109(10) 0.6143(5) 0.52995(17) 0.0269(12) Uani 1 1 d . . . . .
H37B H 0.397588 0.664701 0.545988 0.032 Uiso 1 1 calc R U . . .
C38B C 0.40220(10) 0.9364(5) 0.51733(16) 0.0198(10) Uani 1 1 d . . . . .
C39B C 0.39776(10) 1.0358(5) 0.55186(17) 0.0287(12) Uani 1 1 d . . . . .
H39B H 0.413387 1.081391 0.576047 0.034 Uiso 1 1 calc R U . . .
C40B C 0.36588(10) 1.0602(5) 0.54577(17) 0.0267(11) Uani 1 1 d . . . . .
H40B H 0.356497 1.123914 0.565083 0.032 Uiso 1 1 calc R U . . .
C41B C 0.35123(10) 0.9749(5) 0.50694(16) 0.0215(11) Uani 1 1 d . . . . .
C42B C 0.31745(9) 0.9513(5) 0.48619(16) 0.0220(11) Uani 1 1 d . . . . .
C43B C 0.29949(9) 1.0325(5) 0.51869(16) 0.0242(11) Uani 1 1 d . . . . .
H43D H 0.305040 0.990796 0.551813 0.036 Uiso 1 1 calc R U . . .
H43E H 0.277573 1.018693 0.505217 0.036 Uiso 1 1 calc R U . . .
H43F H 0.304370 1.139732 0.519806 0.036 Uiso 1 1 calc R U . . .
C44B C 0.30877(10) 0.7829(5) 0.48609(15) 0.0212(11) Uani 1 1 d . . . . .
C45B C 0.32650(10) 0.6823(5) 0.51882(16) 0.0243(11) Uani 1 1 d . . . . .
H45B H 0.344768 0.715896 0.540316 0.029 Uiso 1 1 calc R U . . .
C46B C 0.31766(10) 0.5344(5) 0.52017(16) 0.0252(11) Uani 1 1 d . . . . .
H46B H 0.330120 0.466441 0.542117 0.030 Uiso 1 1 calc R U . . .
C47B C 0.29064(10) 0.4839(5) 0.48963(16) 0.0257(11) Uani 1 1 d . . . . .
H47B H 0.284436 0.382340 0.490594 0.031 Uiso 1 1 calc R U . . .
C48B C 0.27323(10) 0.5839(5) 0.45823(16) 0.0226(11) Uani 1 1 d . . . . .
C49B C 0.28138(9) 0.7325(5) 0.45602(16) 0.0223(11) Uani 1 1 d . . . . .
H49B H 0.268547 0.799818 0.434358 0.027 Uiso 1 1 calc R U . . .
C50B C 0.20002(10) 0.4391(5) 0.35991(16) 0.0234(11) Uani 1 1 d . . . . .
C51B C 0.20339(10) 0.2870(5) 0.36259(16) 0.0262(11) Uani 1 1 d . . . . .
H51B H 0.223320 0.245403 0.371652 0.031 Uiso 1 1 calc R U . . .
C52B C 0.17753(10) 0.1884(5) 0.35203(16) 0.0261(12) Uani 1 1 d . . . . .
C53B C 0.18015(11) 0.0325(5) 0.35561(17) 0.0301(12) Uani 1 1 d . . . . .
H53B H 0.199749 -0.012845 0.363730 0.036 Uiso 1 1 calc R U . . .
C54B C 0.15447(11) -0.0551(6) 0.34743(18) 0.0342(13) Uani 1 1 d . . . . .
H54B H 0.156631 -0.160932 0.350159 0.041 Uiso 1 1 calc R U . . .
C55B C 0.12471(11) 0.0080(5) 0.33497(17) 0.0292(12) Uani 1 1 d . . . . .
C56B C 0.12184(10) 0.1604(6) 0.33113(17) 0.0328(13) Uani 1 1 d . . . . .
H56B H 0.102069 0.203972 0.322810 0.039 Uiso 1 1 calc R U . . .
C57B C 0.14816(10) 0.2556(5) 0.33944(16) 0.0262(12) Uani 1 1 d . . . . .
C58B C 0.14522(11) 0.4121(5) 0.33587(18) 0.0351(13) Uani 1 1 d . . . . .
H58B H 0.125537 0.456355 0.326711 0.042 Uiso 1 1 calc R U . . .
C59B C 0.17059(10) 0.5011(6) 0.34553(18) 0.0333(13) Uani 1 1 d . . . . .
H59B H 0.168323 0.606890 0.342481 0.040 Uiso 1 1 calc R U . . .
C60B C 0.06961(11) -0.0612(6) 0.30453(18) 0.0338(13) Uani 1 1 d . . . . .
C61B C 0.04636(12) -0.1390(6) 0.3188(2) 0.0459(15) Uani 1 1 d . . . . .
H61B H 0.051120 -0.210431 0.344476 0.055 Uiso 1 1 calc R U . . .
C62B C 0.01624(12) -0.1121(7) 0.2954(2) 0.0558(17) Uani 1 1 d . . . . .
H62B H 0.000379 -0.162799 0.306030 0.067 Uiso 1 1 calc R U . . .
C63B C 0.00906(13) -0.0131(7) 0.2572(2) 0.0565(17) Uani 1 1 d . . . . .
H63B H -0.011623 0.005706 0.241387 0.068 Uiso 1 1 calc R U . . .
C64B C 0.03205(12) 0.0578(7) 0.2422(2) 0.0557(17) Uani 1 1 d . . . . .
H64B H 0.027270 0.123776 0.214987 0.067 Uiso 1 1 calc R U . . .
C65B C 0.06194(12) 0.0361(6) 0.2656(2) 0.0427(14) Uani 1 1 d . . . . .
H65B H 0.077535 0.088732 0.254887 0.051 Uiso 1 1 calc R U . . .
N1F N 0.06867(11) 0.4942(6) 0.34305(19) 0.0644(16) Uani 1 1 d . . . . .
C1F C 0.05044(15) 0.4088(7) 0.3494(2) 0.0513(16) Uani 1 1 d . . . . .
C2F C 0.02830(13) 0.3030(7) 0.3577(2) 0.0666(19) Uani 1 1 d . . . . .
H2FA H 0.007898 0.347476 0.348046 0.080 Uiso 1 1 calc R U . . .
H2FB H 0.032681 0.276461 0.392422 0.080 Uiso 1 1 calc R U . . .
H2FC H 0.029150 0.212584 0.338219 0.080 Uiso 1 1 calc R U . . .
N1E N 0.43121(11) 0.2814(6) 0.6867(2) 0.0631(16) Uani 1 1 d . . . . .
C1E C 0.44986(14) 0.2694(7) 0.6668(2) 0.0540(17) Uani 1 1 d . . . . .
C2E C 0.47448(12) 0.2525(7) 0.6419(2) 0.0616(19) Uani 1 1 d . . . . .
H2EA H 0.468467 0.297013 0.609244 0.092 Uiso 1 1 calc R U . . .
H2EB H 0.478886 0.145632 0.639026 0.092 Uiso 1 1 calc R U . . .
H2EC H 0.492746 0.303330 0.660681 0.092 Uiso 1 1 calc R U . . .
N1D N 0.36092(8) 0.6514(5) 0.40441(14) 0.0311(10) Uani 1 1 d . . . . .
C1D C 0.35750(11) 0.5236(6) 0.40272(18) 0.0332(13) Uani 1 1 d . . . . .
C2D C 0.35332(13) 0.3622(6) 0.4013(2) 0.0611(18) Uani 1 1 d . . . . .
H2DA H 0.357291 0.322534 0.370846 0.092 Uiso 1 1 calc R U . . .
H2DB H 0.332327 0.338429 0.402826 0.092 Uiso 1 1 calc R U . . .
H2DC H 0.367533 0.316496 0.429223 0.092 Uiso 1 1 calc R U . . .
N1C N 0.14152(8) 0.3476(5) 0.08772(14) 0.0318(10) Uani 1 1 d . . . . .
C1C C 0.14501(10) 0.2208(6) 0.08694(17) 0.0301(12) Uani 1 1 d . . . . .
C2C C 0.14972(12) 0.0597(5) 0.0852(2) 0.0510(16) Uani 1 1 d . . . . .
H2CA H 0.146783 0.013773 0.115433 0.076 Uiso 1 1 calc R U . . .
H2CB H 0.170512 0.039727 0.081756 0.076 Uiso 1 1 calc R U . . .
H2CC H 0.135042 0.017089 0.057215 0.076 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
P1A O2A 1.455(3) . ?
P1A O3A 1.588(3) . ?
P1A O1A 1.590(3) . ?
P1A C50A 1.773(4) . ?
O1A C48A 1.411(5) . ?
O3A C9A 1.403(5) . ?
O4A C25A 1.398(6) . ?
O4A C23A 1.404(5) . ?
O5A C25A 1.348(6) . ?
O5A C34A 1.390(6) . ?
N1A C38A 1.384(5) . ?
N1A C41A 1.392(5) . ?
N2A C1A 1.376(5) . ?
N2A C4A 1.392(5) . ?
N3A C16A 1.372(5) . ?
N3A C13A 1.374(5) . ?
N4A C26A 1.372(6) . ?
N4A C29A 1.377(5) . ?
N5A C55A 1.392(5) . ?
N5A C60A 1.405(6) . ?
C1A C2A 1.355(6) . ?
C1A C42A 1.523(6) . ?
C2A C3A 1.429(6) . ?
C3A C4A 1.368(6) . ?
C4A C5A 1.510(6) . ?
C5A C13A 1.509(6) . ?
C5A C6A 1.537(5) . ?
C5A C7A 1.549(6) . ?
C7A C8A 1.387(6) . ?
C7A C12A 1.394(6) . ?
C8A C9A 1.384(6) . ?
C9A C10A 1.377(6) . ?
C10A C11A 1.390(6) . ?
C11A C12A 1.380(6) . ?
C13A C14A 1.367(6) . ?
C14A C15A 1.421(6) . ?
C15A C16A 1.359(6) . ?
C16A C17A 1.530(6) . ?
C17A C26A 1.516(6) . ?
C17A C18A 1.531(6) . ?
C17A C19A 1.549(6) . ?
C19A C20A 1.383(6) . ?
C19A C24A 1.395(6) . ?
C20A C21A 1.389(6) . ?
C21A C22A 1.389(6) . ?
C22A C23A 1.393(6) . ?
C23A C24A 1.368(6) . ?
C26A C27A 1.364(6) . ?
C27A C28A 1.421(7) . ?
C29A C28A 1.367(6) . ?
C29A C30A 1.515(7) . ?
C30A C38A 1.506(6) . ?
C30A C32A 1.534(6) . ?
C30A C31A 1.560(6) . ?
C32A C37A 1.393(6) . ?
C32A C33A 1.404(6) . ?
C33A C34A 1.383(7) . ?
C34A C35A 1.370(7) . ?
C35A C36A 1.376(7) . ?
C36A C37A 1.378(6) . ?
C38A C39A 1.365(6) . ?
C39A C40A 1.410(6) . ?
C40A C41A 1.376(6) . ?
C41A C42A 1.517(6) . ?
C42A C43A 1.533(6) . ?
C42A C44A 1.536(6) . ?
C44A C45A 1.395(6) . ?
C44A C49A 1.399(5) . ?
C45A C46A 1.378(6) . ?
C46A C47A 1.375(6) . ?
C47A C48A 1.384(6) . ?
C48A C49A 1.376(6) . ?
C50A C51A 1.377(6) . ?
C50A C59A 1.411(6) . ?
C51A C52A 1.415(6) . ?
C52A C53A 1.417(6) . ?
C52A C57A 1.422(6) . ?
C53A C54A 1.359(6) . ?
C54A C55A 1.437(6) . ?
C55A C56A 1.368(6) . ?
C56A C57A 1.420(6) . ?
C57A C58A 1.415(6) . ?
C58A C59A 1.377(6) . ?
C60A C65A 1.391(7) . ?
C60A C61A 1.395(6) . ?
C61A C62A 1.382(6) . ?
C62A C63A 1.394(7) . ?
C63A C64A 1.380(6) . ?
C64A C65A 1.390(6) . ?
P1B O2B 1.454(3) . ?
P1B O1B 1.592(3) . ?
P1B O3B 1.593(3) . ?
P1B C50B 1.772(4) . ?
O1B C48B 1.417(5) . ?
O3B C9B 1.414(5) . ?
O4B C23B 1.388(5) . ?
O4B C25B 1.416(5) . ?
O5B C25B 1.388(5) . ?
O5B C34B 1.388(5) . ?
N1B C4B 1.379(5) . ?
N1B C1B 1.381(5) . ?
N2B C13B 1.374(5) . ?
N2B C16B 1.379(5) . ?
N3B C26B 1.370(5) . ?
N3B C29B 1.383(5) . ?
N4B C41B 1.369(5) . ?
N4B C38B 1.390(5) . ?
N5B C55B 1.395(6) . ?
N5B C60B 1.404(6) . ?
C1B C2B 1.366(6) . ?
C1B C42B 1.518(6) . ?
C2B C3B 1.421(6) . ?
C3B C4B 1.367(6) . ?
C4B C5B 1.510(6) . ?
C5B C13B 1.511(6) . ?
C5B C6B 1.545(5) . ?
C5B C7B 1.545(6) . ?
C7B C12B 1.385(6) . ?
C7B C8B 1.396(6) . ?
C8B C9B 1.374(6) . ?
C9B C10B 1.373(6) . ?
C10B C11B 1.386(6) . ?
C11B C12B 1.389(6) . ?
C13B C14B 1.366(6) . ?
C14B C15B 1.419(6) . ?
C15B C16B 1.368(6) . ?
C16B C17B 1.514(5) . ?
C17B C26B 1.532(6) . ?
C17B C19B 1.539(6) . ?
C17B C18B 1.545(6) . ?
C19B C20B 1.395(6) . ?
C19B C24B 1.402(6) . ?
C20B C21B 1.376(6) . ?
C21B C22B 1.384(6) . ?
C22B C23B 1.390(6) . ?
C23B C24B 1.377(6) . ?
C26B C27B 1.356(5) . ?
C27B C28B 1.420(6) . ?
C28B C29B 1.359(6) . ?
C29B C30B 1.502(6) . ?
C30B C38B 1.509(6) . ?
C30B C31B 1.535(5) . ?
C30B C32B 1.545(6) . ?
C32B C37B 1.386(6) . ?
C32B C33B 1.401(6) . ?
C33B C34B 1.386(6) . ?
C34B C35B 1.382(6) . ?
C35B C36B 1.388(7) . ?
C36B C37B 1.395(6) . ?
C38B C39B 1.363(6) . ?
C39B C40B 1.423(6) . ?
C40B C41B 1.369(6) . ?
C41B C42B 1.513(6) . ?
C42B C43B 1.535(6) . ?
C42B C44B 1.551(6) . ?
C44B C45B 1.396(6) . ?
C44B C49B 1.399(5) . ?
C45B C46B 1.380(6) . ?
C46B C47B 1.393(6) . ?
C47B C48B 1.367(6) . ?
C48B C49B 1.380(6) . ?
C50B C51B 1.365(6) . ?
C50B C59B 1.407(6) . ?
C51B C52B 1.434(6) . ?
C52B C53B 1.396(6) . ?
C52B C57B 1.421(6) . ?
C53B C54B 1.370(6) . ?
C54B C55B 1.421(6) . ?
C55B C56B 1.367(6) . ?
C56B C57B 1.432(6) . ?
C57B C58B 1.403(6) . ?
C58B C59B 1.366(6) . ?
C60B C65B 1.377(7) . ?
C60B C61B 1.390(7) . ?
C61B C62B 1.385(7) . ?
C62B C63B 1.371(8) . ?
C63B C64B 1.360(8) . ?
C64B C65B 1.369(7) . ?
N1F C1F 1.163(7) . ?
C1F C2F 1.430(8) . ?
N1E C1E 1.118(7) . ?
C1E C2E 1.449(8) . ?
N1D C1D 1.148(5) . ?
C1D C2D 1.451(7) . ?
N1C C1C 1.142(5) . ?
C1C C2C 1.454(7) . ?

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
O2A P1A O3A 115.46(17) . . ?
O2A P1A O1A 115.92(17) . . ?
O3A P1A O1A 102.50(16) . . ?
O2A P1A C50A 114.14(19) . . ?
O3A P1A C50A 105.91(19) . . ?
O1A P1A C50A 101.20(18) . . ?
C48A O1A P1A 125.4(3) . . ?
C9A O3A P1A 128.6(3) . . ?
C25A O4A C23A 119.1(4) . . ?
C25A O5A C34A 123.7(4) . . ?
C38A N1A C41A 110.5(4) . . ?
C1A N2A C4A 110.4(3) . . ?
C16A N3A C13A 110.5(4) . . ?
C26A N4A C29A 110.9(4) . . ?
C55A N5A C60A 128.6(4) . . ?
C2A C1A N2A 107.3(4) . . ?
C2A C1A C42A 131.0(4) . . ?
N2A C1A C42A 121.5(4) . . ?
C1A C2A C3A 108.1(4) . . ?
C4A C3A C2A 107.9(4) . . ?
C3A C4A N2A 106.3(4) . . ?
C3A C4A C5A 131.3(4) . . ?
N2A C4A C5A 122.0(4) . . ?
C13A C5A C4A 112.2(3) . . ?
C13A C5A C6A 108.6(4) . . ?
C4A C5A C6A 108.6(3) . . ?
C13A C5A C7A 109.5(3) . . ?
C4A C5A C7A 110.1(4) . . ?
C6A C5A C7A 107.8(3) . . ?
C8A C7A C12A 119.5(4) . . ?
C8A C7A C5A 120.2(4) . . ?
C12A C7A C5A 120.2(4) . . ?
C9A C8A C7A 119.2(4) . . ?
C10A C9A C8A 121.5(4) . . ?
C10A C9A O3A 115.3(4) . . ?
C8A C9A O3A 123.2(4) . . ?
C9A C10A C11A 119.2(4) . . ?
C12A C11A C10A 119.9(4) . . ?
C11A C12A C7A 120.6(4) . . ?
C14A C13A N3A 106.5(4) . . ?
C14A C13A C5A 130.8(4) . . ?
N3A C13A C5A 122.3(4) . . ?
C13A C14A C15A 108.1(4) . . ?
C16A C15A C14A 107.6(4) . . ?
C15A C16A N3A 107.2(4) . . ?
C15A C16A C17A 130.2(4) . . ?
N3A C16A C17A 122.4(4) . . ?
C26A C17A C16A 110.2(4) . . ?
C26A C17A C18A 109.6(4) . . ?
C16A C17A C18A 108.2(4) . . ?
C26A C17A C19A 107.6(4) . . ?
C16A C17A C19A 112.3(4) . . ?
C18A C17A C19A 109.0(4) . . ?
C20A C19A C24A 118.2(4) . . ?
C20A C19A C17A 124.5(4) . . ?
C24A C19A C17A 117.3(4) . . ?
C19A C20A C21A 121.1(4) . . ?
C20A C21A C22A 120.6(4) . . ?
C21A C22A C23A 117.7(5) . . ?
C24A C23A C22A 121.7(4) . . ?
C24A C23A O4A 122.0(4) . . ?
C22A C23A O4A 116.3(4) . . ?
C23A C24A C19A 120.6(4) . . ?
O5A C25A O4A 115.4(5) . . ?
C27A C26A N4A 106.4(4) . . ?
C27A C26A C17A 131.7(5) . . ?
N4A C26A C17A 121.7(4) . . ?
C26A C27A C28A 108.3(4) . . ?
C28A C29A N4A 106.5(4) . . ?
C28A C29A C30A 132.4(4) . . ?
N4A C29A C30A 121.0(4) . . ?
C38A C30A C29A 111.5(4) . . ?
C38A C30A C32A 113.2(4) . . ?
C29A C30A C32A 108.8(4) . . ?
C38A C30A C31A 108.6(4) . . ?
C29A C30A C31A 107.5(4) . . ?
C32A C30A C31A 106.9(4) . . ?
C37A C32A C33A 117.7(5) . . ?
C37A C32A C30A 123.3(5) . . ?
C33A C32A C30A 118.9(4) . . ?
C34A C33A C32A 120.6(5) . . ?
C35A C34A C33A 120.7(5) . . ?
C35A C34A O5A 114.7(5) . . ?
C33A C34A O5A 124.6(5) . . ?
C34A C35A C36A 119.1(5) . . ?
C35A C36A C37A 121.2(5) . . ?
C36A C37A C32A 120.5(5) . . ?
C39A C38A N1A 106.2(4) . . ?
C39A C38A C30A 132.5(4) . . ?
N1A C38A C30A 121.3(4) . . ?
C38A C39A C40A 109.2(4) . . ?
C41A C40A C39A 107.9(4) . . ?
C40A C41A N1A 106.3(4) . . ?
C40A C41A C42A 131.2(4) . . ?
N1A C41A C42A 122.4(4) . . ?
C41A C42A C1A 111.3(4) . . ?
C41A C42A C43A 108.5(3) . . ?
C1A C42A C43A 108.9(3) . . ?
C41A C42A C44A 111.5(3) . . ?
C1A C42A C44A 109.6(3) . . ?
C43A C42A C44A 107.0(4) . . ?
C45A C44A C49A 117.7(4) . . ?
C45A C44A C42A 122.3(4) . . ?
C49A C44A C42A 119.7(4) . . ?
C46A C45A C44A 121.7(4) . . ?
C47A C46A C45A 120.2(4) . . ?
C46A C47A C48A 118.8(4) . . ?
C49A C48A C47A 121.8(4) . . ?
C49A C48A O1A 122.5(4) . . ?
C47A C48A O1A 115.7(4) . . ?
C48A C49A C44A 119.8(4) . . ?
C51A C50A C59A 119.6(4) . . ?
C51A C50A P1A 125.1(3) . . ?
C59A C50A P1A 115.3(3) . . ?
C50A C51A C52A 121.3(4) . . ?
C51A C52A C53A 123.4(4) . . ?
C51A C52A C57A 118.5(4) . . ?
C53A C52A C57A 118.1(4) . . ?
C54A C53A C52A 121.2(4) . . ?
C53A C54A C55A 121.4(4) . . ?
C56A C55A N5A 125.2(4) . . ?
C56A C55A C54A 118.0(4) . . ?
N5A C55A C54A 116.8(4) . . ?
C55A C56A C57A 121.9(4) . . ?
C58A C57A C56A 121.1(4) . . ?
C58A C57A C52A 119.5(4) . . ?
C56A C57A C52A 119.4(4) . . ?
C59A C58A C57A 120.3(4) . . ?
C58A C59A C50A 120.7(4) . . ?
C65A C60A C61A 118.8(5) . . ?
C65A C60A N5A 122.5(4) . . ?
C61A C60A N5A 118.6(5) . . ?
C62A C61A C60A 120.3(5) . . ?
C61A C62A C63A 121.1(5) . . ?
C64A C63A C62A 118.5(5) . . ?
C63A C64A C65A 121.0(5) . . ?
C64A C65A C60A 120.3(5) . . ?
O2B P1B O1B 115.70(17) . . ?
O2B P1B O3B 115.91(18) . . ?
O1B P1B O3B 101.86(16) . . ?
O2B P1B C50B 114.20(19) . . ?
O1B P1B C50B 101.75(19) . . ?
O3B P1B C50B 105.65(19) . . ?
C48B O1B P1B 124.9(3) . . ?
C9B O3B P1B 127.2(3) . . ?
C23B O4B C25B 121.0(3) . . ?
C25B O5B C34B 121.4(4) . . ?
C4B N1B C1B 110.6(3) . . ?
C13B N2B C16B 109.9(4) . . ?
C26B N3B C29B 110.4(3) . . ?
C41B N4B C38B 111.0(3) . . ?
C55B N5B C60B 127.4(4) . . ?
C2B C1B N1B 107.0(4) . . ?
C2B C1B C42B 131.2(4) . . ?
N1B C1B C42B 121.5(4) . . ?
C1B C2B C3B 107.4(4) . . ?
C4B C3B C2B 108.8(4) . . ?
C3B C4B N1B 106.1(4) . . ?
C3B C4B C5B 131.3(4) . . ?
N1B C4B C5B 122.4(4) . . ?
C4B C5B C13B 111.9(4) . . ?
C4B C5B C6B 108.2(3) . . ?
C13B C5B C6B 108.8(4) . . ?
C4B C5B C7B 111.2(4) . . ?
C13B C5B C7B 110.3(3) . . ?
C6B C5B C7B 106.2(3) . . ?
C12B C7B C8B 119.0(4) . . ?
C12B C7B C5B 120.6(4) . . ?
C8B C7B C5B 120.1(4) . . ?
C9B C8B C7B 119.3(4) . . ?
C10B C9B C8B 122.3(4) . . ?
C10B C9B O3B 116.5(4) . . ?
C8B C9B O3B 121.2(4) . . ?
C9B C10B C11B 118.5(4) . . ?
C10B C11B C12B 120.2(4) . . ?
C7B C12B C11B 120.7(4) . . ?
C14B C13B N2B 107.3(4) . . ?
C14B C13B C5B 131.3(4) . . ?
N2B C13B C5B 121.3(4) . . ?
C13B C14B C15B 107.8(4) . . ?
C16B C15B C14B 107.7(4) . . ?
C15B C16B N2B 107.1(4) . . ?
C15B C16B C17B 130.9(4) . . ?
N2B C16B C17B 121.9(4) . . ?
C16B C17B C26B 110.3(3) . . ?
C16B C17B C19B 112.5(3) . . ?
C26B C17B C19B 108.4(3) . . ?
C16B C17B C18B 108.6(3) . . ?
C26B C17B C18B 108.6(3) . . ?
C19B C17B C18B 108.2(3) . . ?
C20B C19B C24B 118.5(4) . . ?
C20B C19B C17B 123.6(4) . . ?
C24B C19B C17B 117.9(4) . . ?
C21B C20B C19B 120.2(4) . . ?
C20B C21B C22B 120.9(4) . . ?
C21B C22B C23B 119.6(4) . . ?
C24B C23B O4B 124.2(4) . . ?
C24B C23B C22B 119.7(4) . . ?
O4B C23B C22B 115.9(4) . . ?
C23B C24B C19B 121.0(4) . . ?
O5B C25B O4B 111.9(4) . . ?
C27B C26B N3B 107.2(4) . . ?
C27B C26B C17B 131.9(4) . . ?
N3B C26B C17B 120.9(4) . . ?
C26B C27B C28B 107.7(4) . . ?
C29B C28B C27B 108.4(4) . . ?
C29A C28A C27A 107.7(4) . . ?
C28B C29B N3B 106.3(4) . . ?
C28B C29B C30B 131.5(4) . . ?
N3B C29B C30B 122.1(4) . . ?
C29B C30B C38B 111.9(4) . . ?
C29B C30B C31B 108.5(4) . . ?
C38B C30B C31B 108.2(4) . . ?
C29B C30B C32B 109.2(4) . . ?
C38B C30B C32B 111.5(4) . . ?
C31B C30B C32B 107.5(3) . . ?
C37B C32B C33B 118.2(4) . . ?
C37B C32B C30B 123.5(4) . . ?
C33B C32B C30B 118.2(4) . . ?
C34B C33B C32B 120.8(4) . . ?
C35B C34B C33B 120.7(5) . . ?
C35B C34B O5B 116.0(4) . . ?
C33B C34B O5B 123.2(4) . . ?
C34B C35B C36B 119.0(5) . . ?
C35B C36B C37B 120.5(5) . . ?
C32B C37B C36B 120.8(5) . . ?
C39B C38B N4B 105.7(4) . . ?
C39B C38B C30B 131.3(4) . . ?
N4B C38B C30B 123.0(4) . . ?
C38B C39B C40B 108.9(4) . . ?
C41B C40B C39B 107.4(4) . . ?
C40B C41B N4B 107.0(4) . . ?
C40B C41B C42B 129.9(4) . . ?
N4B C41B C42B 123.0(4) . . ?
C41B C42B C1B 111.4(4) . . ?
C41B C42B C43B 109.1(3) . . ?
C1B C42B C43B 108.7(3) . . ?
C41B C42B C44B 111.4(3) . . ?
C1B C42B C44B 109.3(3) . . ?
C43B C42B C44B 106.8(4) . . ?
C45B C44B C49B 118.9(4) . . ?
C45B C44B C42B 121.0(4) . . ?
C49B C44B C42B 119.9(4) . . ?
C46B C45B C44B 120.5(4) . . ?
C45B C46B C47B 120.5(4) . . ?
C48B C47B C46B 118.5(4) . . ?
C47B C48B C49B 122.4(4) . . ?
C47B C48B O1B 116.0(4) . . ?
C49B C48B O1B 121.4(4) . . ?
C48B C49B C44B 119.2(4) . . ?
C51B C50B C59B 119.5(4) . . ?
C51B C50B P1B 122.8(3) . . ?
C59B C50B P1B 117.8(3) . . ?
C50B C51B C52B 121.5(4) . . ?
C53B C52B C57B 119.7(4) . . ?
C53B C52B C51B 122.9(4) . . ?
C57B C52B C51B 117.3(4) . . ?
C54B C53B C52B 120.1(4) . . ?
C53B C54B C55B 121.9(5) . . ?
C56B C55B N5B 124.0(4) . . ?
C56B C55B C54B 118.6(4) . . ?
N5B C55B C54B 117.4(4) . . ?
C55B C56B C57B 121.1(4) . . ?
C58B C57B C52B 120.3(4) . . ?
C58B C57B C56B 121.1(4) . . ?
C52B C57B C56B 118.6(4) . . ?
C59B C58B C57B 120.2(4) . . ?
C58B C59B C50B 121.3(5) . . ?
C65B C60B C61B 118.4(5) . . ?
C65B C60B N5B 122.1(5) . . ?
C61B C60B N5B 119.3(5) . . ?
C62B C61B C60B 119.9(5) . . ?
C63B C62B C61B 120.7(6) . . ?
C64B C63B C62B 118.9(6) . . ?
C63B C64B C65B 121.4(6) . . ?
C64B C65B C60B 120.6(5) . . ?
N1F C1F C2F 179.4(8) . . ?
N1E C1E C2E 178.7(7) . . ?
N1D C1D C2D 179.3(6) . . ?
N1C C1C C2C 178.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A P1A O1A C48A -63.2(4) . . . . ?
O3A P1A O1A C48A 63.4(3) . . . . ?
C50A P1A O1A C48A 172.7(3) . . . . ?
O2A P1A O3A C9A 8.9(4) . . . . ?
O1A P1A O3A C9A -118.1(3) . . . . ?
C50A P1A O3A C9A 136.2(3) . . . . ?
C4A N2A C1A C2A -1.7(5) . . . . ?
C4A N2A C1A C42A 173.8(4) . . . . ?
N2A C1A C2A C3A 1.4(5) . . . . ?
C42A C1A C2A C3A -173.4(4) . . . . ?
C1A C2A C3A C4A -0.7(5) . . . . ?
C2A C3A C4A N2A -0.3(5) . . . . ?
C2A C3A C4A C5A 172.3(4) . . . . ?
C1A N2A C4A C3A 1.2(5) . . . . ?
C1A N2A C4A C5A -172.2(4) . . . . ?
C3A C4A C5A C13A 121.8(5) . . . . ?
N2A C4A C5A C13A -66.6(5) . . . . ?
C3A C4A C5A C6A 1.8(6) . . . . ?
N2A C4A C5A C6A 173.5(4) . . . . ?
C3A C4A C5A C7A -116.0(5) . . . . ?
N2A C4A C5A C7A 55.6(5) . . . . ?
C13A C5A C7A C8A 147.3(4) . . . . ?
C4A C5A C7A C8A 23.5(5) . . . . ?
C6A C5A C7A C8A -94.8(4) . . . . ?
C13A C5A C7A C12A -34.7(5) . . . . ?
C4A C5A C7A C12A -158.5(4) . . . . ?
C6A C5A C7A C12A 83.2(5) . . . . ?
C12A C7A C8A C9A 3.3(6) . . . . ?
C5A C7A C8A C9A -178.7(3) . . . . ?
C7A C8A C9A C10A -0.3(6) . . . . ?
C7A C8A C9A O3A 176.7(4) . . . . ?
P1A O3A C9A C10A -160.8(3) . . . . ?
P1A O3A C9A C8A 22.1(6) . . . . ?
C8A C9A C10A C11A -2.4(6) . . . . ?
O3A C9A C10A C11A -179.6(4) . . . . ?
C9A C10A C11A C12A 2.1(6) . . . . ?
C10A C11A C12A C7A 0.9(6) . . . . ?
C8A C7A C12A C11A -3.6(6) . . . . ?
C5A C7A C12A C11A 178.4(4) . . . . ?
C16A N3A C13A C14A -2.4(5) . . . . ?
C16A N3A C13A C5A 171.4(4) . . . . ?
C4A C5A C13A C14A -115.8(5) . . . . ?
C6A C5A C13A C14A 4.2(6) . . . . ?
C7A C5A C13A C14A 121.7(5) . . . . ?
C4A C5A C13A N3A 72.1(5) . . . . ?
C6A C5A C13A N3A -168.0(4) . . . . ?
C7A C5A C13A N3A -50.5(5) . . . . ?
N3A C13A C14A C15A 1.1(5) . . . . ?
C5A C13A C14A C15A -172.0(4) . . . . ?
C13A C14A C15A C16A 0.5(5) . . . . ?
C14A C15A C16A N3A -1.9(5) . . . . ?
C14A C15A C16A C17A -178.2(4) . . . . ?
C13A N3A C16A C15A 2.7(5) . . . . ?
C13A N3A C16A C17A 179.4(4) . . . . ?
C15A C16A C17A C26A 109.9(5) . . . . ?
N3A C16A C17A C26A -65.8(5) . . . . ?
C15A C16A C17A C18A -9.9(7) . . . . ?
N3A C16A C17A C18A 174.3(4) . . . . ?
C15A C16A C17A C19A -130.2(5) . . . . ?
N3A C16A C17A C19A 54.1(6) . . . . ?
C26A C17A C19A C20A 134.2(5) . . . . ?
C16A C17A C19A C20A 12.8(7) . . . . ?
C18A C17A C19A C20A -107.1(5) . . . . ?
C26A C17A C19A C24A -45.7(5) . . . . ?
C16A C17A C19A C24A -167.1(4) . . . . ?
C18A C17A C19A C24A 73.1(5) . . . . ?
C24A C19A C20A C21A 3.9(7) . . . . ?
C17A C19A C20A C21A -176.0(5) . . . . ?
C19A C20A C21A C22A -2.7(8) . . . . ?
C20A C21A C22A C23A -0.9(8) . . . . ?
C21A C22A C23A C24A 3.1(8) . . . . ?
C21A C22A C23A O4A -173.4(4) . . . . ?
C25A O4A C23A C24A 55.0(7) . . . . ?
C25A O4A C23A C22A -128.4(5) . . . . ?
C22A C23A C24A C19A -1.8(8) . . . . ?
O4A C23A C24A C19A 174.5(4) . . . . ?
C20A C19A C24A C23A -1.7(7) . . . . ?
C17A C19A C24A C23A 178.2(5) . . . . ?
C34A O5A C25A O4A -97.3(6) . . . . ?
C23A O4A C25A O5A 76.3(6) . . . . ?
C29A N4A C26A C27A -2.7(5) . . . . ?
C29A N4A C26A C17A 173.2(4) . . . . ?
C16A C17A C26A C27A -111.2(6) . . . . ?
C18A C17A C26A C27A 7.7(7) . . . . ?
C19A C17A C26A C27A 126.1(5) . . . . ?
C16A C17A C26A N4A 74.0(5) . . . . ?
C18A C17A C26A N4A -167.0(4) . . . . ?
C19A C17A C26A N4A -48.6(5) . . . . ?
N4A C26A C27A C28A 1.4(5) . . . . ?
C17A C26A C27A C28A -173.9(4) . . . . ?
C26A N4A C29A C28A 3.0(5) . . . . ?
C26A N4A C29A C30A -174.0(4) . . . . ?
C28A C29A C30A C38A 108.9(6) . . . . ?
N4A C29A C30A C38A -75.1(5) . . . . ?
C28A C29A C30A C32A -125.5(5) . . . . ?
N4A C29A C30A C32A 50.5(5) . . . . ?
C28A C29A C30A C31A -10.1(7) . . . . ?
N4A C29A C30A C31A 165.9(4) . . . . ?
C38A C30A C32A C37A -22.1(6) . . . . ?
C29A C30A C32A C37A -146.7(4) . . . . ?
C31A C30A C32A C37A 97.5(5) . . . . ?
C38A C30A C32A C33A 161.5(4) . . . . ?
C29A C30A C32A C33A 36.9(5) . . . . ?
C31A C30A C32A C33A -79.0(5) . . . . ?
C37A C32A C33A C34A 3.0(6) . . . . ?
C30A C32A C33A C34A 179.7(4) . . . . ?
C32A C33A C34A C35A 0.4(7) . . . . ?
C32A C33A C34A O5A -178.1(4) . . . . ?
C25A O5A C34A C35A 158.6(5) . . . . ?
C25A O5A C34A C33A -22.8(7) . . . . ?
C33A C34A C35A C36A -3.2(7) . . . . ?
O5A C34A C35A C36A 175.5(4) . . . . ?
C34A C35A C36A C37A 2.6(7) . . . . ?
C35A C36A C37A C32A 1.0(7) . . . . ?
C33A C32A C37A C36A -3.7(6) . . . . ?
C30A C32A C37A C36A 179.8(4) . . . . ?
C41A N1A C38A C39A -2.1(5) . . . . ?
C41A N1A C38A C30A 179.0(4) . . . . ?
C29A C30A C38A C39A -106.8(6) . . . . ?
C32A C30A C38A C39A 130.1(5) . . . . ?
C31A C30A C38A C39A 11.5(7) . . . . ?
C29A C30A C38A N1A 71.8(5) . . . . ?
C32A C30A C38A N1A -51.3(6) . . . . ?
C31A C30A C38A N1A -169.9(4) . . . . ?
N1A C38A C39A C40A 1.8(5) . . . . ?
C30A C38A C39A C40A -179.5(5) . . . . ?
C38A C39A C40A C41A -0.8(5) . . . . ?
C39A C40A C41A N1A -0.5(5) . . . . ?
C39A C40A C41A C42A 176.5(4) . . . . ?
C38A N1A C41A C40A 1.6(5) . . . . ?
C38A N1A C41A C42A -175.7(4) . . . . ?
C40A C41A C42A C1A 111.1(5) . . . . ?
N1A C41A C42A C1A -72.3(5) . . . . ?
C40A C41A C42A C43A -8.6(6) . . . . ?
N1A C41A C42A C43A 167.9(4) . . . . ?
C40A C41A C42A C44A -126.2(5) . . . . ?
N1A C41A C42A C44A 50.3(5) . . . . ?
C2A C1A C42A C41A -120.8(5) . . . . ?
N2A C1A C42A C41A 65.0(5) . . . . ?
C2A C1A C42A C43A -1.3(6) . . . . ?
N2A C1A C42A C43A -175.5(4) . . . . ?
C2A C1A C42A C44A 115.5(5) . . . . ?
N2A C1A C42A C44A -58.8(5) . . . . ?
C41A C42A C44A C45A 26.2(6) . . . . ?
C1A C42A C44A C45A 149.8(4) . . . . ?
C43A C42A C44A C45A -92.3(5) . . . . ?
C41A C42A C44A C49A -159.4(4) . . . . ?
C1A C42A C44A C49A -35.8(5) . . . . ?
C43A C42A C44A C49A 82.2(5) . . . . ?
C49A C44A C45A C46A 2.4(7) . . . . ?
C42A C44A C45A C46A 176.9(4) . . . . ?
C44A C45A C46A C47A -2.0(7) . . . . ?
C45A C46A C47A C48A 0.3(7) . . . . ?
C46A C47A C48A C49A 1.0(7) . . . . ?
C46A C47A C48A O1A -176.2(4) . . . . ?
P1A O1A C48A C49A 42.0(6) . . . . ?
P1A O1A C48A C47A -140.8(3) . . . . ?
C47A C48A C49A C44A -0.5(7) . . . . ?
O1A C48A C49A C44A 176.4(4) . . . . ?
C45A C44A C49A C48A -1.1(6) . . . . ?
C42A C44A C49A C48A -175.8(4) . . . . ?
O2A P1A C50A C51A 166.1(4) . . . . ?
O3A P1A C50A C51A 38.0(4) . . . . ?
O1A P1A C50A C51A -68.6(4) . . . . ?
O2A P1A C50A C59A -15.4(4) . . . . ?
O3A P1A C50A C59A -143.5(3) . . . . ?
O1A P1A C50A C59A 109.8(3) . . . . ?
C59A C50A C51A C52A 2.1(7) . . . . ?
P1A C50A C51A C52A -179.4(3) . . . . ?
C50A C51A C52A C53A 178.7(4) . . . . ?
C50A C51A C52A C57A -1.7(6) . . . . ?
C51A C52A C53A C54A -178.7(4) . . . . ?
C57A C52A C53A C54A 1.7(7) . . . . ?
C52A C53A C54A C55A -0.6(7) . . . . ?
C60A N5A C55A C56A -2.8(8) . . . . ?
C60A N5A C55A C54A 179.4(4) . . . . ?
C53A C54A C55A C56A -0.6(7) . . . . ?
C53A C54A C55A N5A 177.4(4) . . . . ?
N5A C55A C56A C57A -177.2(4) . . . . ?
C54A C55A C56A C57A 0.7(7) . . . . ?
C55A C56A C57A C58A 179.4(4) . . . . ?
C55A C56A C57A C52A 0.4(7) . . . . ?
C51A C52A C57A C58A -0.2(6) . . . . ?
C53A C52A C57A C58A 179.5(4) . . . . ?
C51A C52A C57A C56A 178.8(4) . . . . ?
C53A C52A C57A C56A -1.5(6) . . . . ?
C56A C57A C58A C59A -177.5(4) . . . . ?
C52A C57A C58A C59A 1.5(6) . . . . ?
C57A C58A C59A C50A -1.1(7) . . . . ?
C51A C50A C59A C58A -0.8(7) . . . . ?
P1A C50A C59A C58A -179.3(3) . . . . ?
C55A N5A C60A C65A -37.9(7) . . . . ?
C55A N5A C60A C61A 146.0(5) . . . . ?
C65A C60A C61A C62A 0.9(7) . . . . ?
N5A C60A C61A C62A 177.1(4) . . . . ?
C60A C61A C62A C63A 1.2(8) . . . . ?
C61A C62A C63A C64A -1.8(8) . . . . ?
C62A C63A C64A C65A 0.2(7) . . . . ?
C63A C64A C65A C60A 1.9(7) . . . . ?
C61A C60A C65A C64A -2.4(7) . . . . ?
N5A C60A C65A C64A -178.6(4) . . . . ?
O2B P1B O1B C48B -65.0(4) . . . . ?
O3B P1B O1B C48B 61.7(3) . . . . ?
C50B P1B O1B C48B 170.7(3) . . . . ?
O2B P1B O3B C9B 3.4(4) . . . . ?
O1B P1B O3B C9B -123.1(3) . . . . ?
C50B P1B O3B C9B 130.9(3) . . . . ?
C4B N1B C1B C2B -1.7(5) . . . . ?
C4B N1B C1B C42B 172.8(4) . . . . ?
N1B C1B C2B C3B 0.5(5) . . . . ?
C42B C1B C2B C3B -173.3(4) . . . . ?
C1B C2B C3B C4B 0.8(5) . . . . ?
C2B C3B C4B N1B -1.8(5) . . . . ?
C2B C3B C4B C5B 173.1(4) . . . . ?
C1B N1B C4B C3B 2.2(5) . . . . ?
C1B N1B C4B C5B -173.3(4) . . . . ?
C3B C4B C5B C13B 116.5(5) . . . . ?
N1B C4B C5B C13B -69.2(5) . . . . ?
C3B C4B C5B C6B -3.3(6) . . . . ?
N1B C4B C5B C6B 170.9(4) . . . . ?
C3B C4B C5B C7B -119.6(5) . . . . ?
N1B C4B C5B C7B 54.7(5) . . . . ?
C4B C5B C7B C12B -166.5(4) . . . . ?
C13B C5B C7B C12B -41.7(5) . . . . ?
C6B C5B C7B C12B 76.0(5) . . . . ?
C4B C5B C7B C8B 19.2(5) . . . . ?
C13B C5B C7B C8B 144.0(4) . . . . ?
C6B C5B C7B C8B -98.3(4) . . . . ?
C12B C7B C8B C9B 0.6(6) . . . . ?
C5B C7B C8B C9B 174.9(4) . . . . ?
C7B C8B C9B C10B -1.8(6) . . . . ?
C7B C8B C9B O3B 177.7(4) . . . . ?
P1B O3B C9B C10B -145.6(3) . . . . ?
P1B O3B C9B C8B 34.8(5) . . . . ?
C8B C9B C10B C11B 1.7(6) . . . . ?
O3B C9B C10B C11B -177.8(4) . . . . ?
C9B C10B C11B C12B -0.4(6) . . . . ?
C8B C7B C12B C11B 0.7(6) . . . . ?
C5B C7B C12B C11B -173.7(4) . . . . ?
C10B C11B C12B C7B -0.8(6) . . . . ?
C16B N2B C13B C14B -2.2(5) . . . . ?
C16B N2B C13B C5B 175.1(4) . . . . ?
C4B C5B C13B C14B -110.3(5) . . . . ?
C6B C5B C13B C14B 9.2(7) . . . . ?
C7B C5B C13B C14B 125.3(5) . . . . ?
C4B C5B C13B N2B 73.1(5) . . . . ?
C6B C5B C13B N2B -167.4(4) . . . . ?
C7B C5B C13B N2B -51.3(5) . . . . ?
N2B C13B C14B C15B 0.9(5) . . . . ?
C5B C13B C14B C15B -176.1(4) . . . . ?
C13B C14B C15B C16B 0.7(5) . . . . ?
C14B C15B C16B N2B -2.0(5) . . . . ?
C14B C15B C16B C17B -179.8(4) . . . . ?
C13B N2B C16B C15B 2.6(5) . . . . ?
C13B N2B C16B C17B -179.3(4) . . . . ?
C15B C16B C17B C26B 107.6(5) . . . . ?
N2B C16B C17B C26B -69.9(5) . . . . ?
C15B C16B C17B C19B -131.1(5) . . . . ?
N2B C16B C17B C19B 51.4(5) . . . . ?
C15B C16B C17B C18B -11.3(6) . . . . ?
N2B C16B C17B C18B 171.1(4) . . . . ?
C16B C17B C19B C20B 20.2(6) . . . . ?
C26B C17B C19B C20B 142.6(4) . . . . ?
C18B C17B C19B C20B -99.8(5) . . . . ?
C16B C17B C19B C24B -162.0(4) . . . . ?
C26B C17B C19B C24B -39.7(5) . . . . ?
C18B C17B C19B C24B 78.0(5) . . . . ?
C24B C19B C20B C21B 2.8(7) . . . . ?
C17B C19B C20B C21B -179.5(4) . . . . ?
C19B C20B C21B C22B -0.7(7) . . . . ?
C20B C21B C22B C23B -1.5(7) . . . . ?
C25B O4B C23B C24B 34.5(7) . . . . ?
C25B O4B C23B C22B -149.3(4) . . . . ?
C21B C22B C23B C24B 1.6(7) . . . . ?
C21B C22B C23B O4B -174.8(4) . . . . ?
O4B C23B C24B C19B 176.5(4) . . . . ?
C22B C23B C24B C19B 0.4(7) . . . . ?
C20B C19B C24B C23B -2.6(7) . . . . ?
C17B C19B C24B C23B 179.5(4) . . . . ?
C34B O5B C25B O4B -92.0(5) . . . . ?
C23B O4B C25B O5B 92.7(5) . . . . ?
C29B N3B C26B C27B -2.6(5) . . . . ?
C29B N3B C26B C17B 174.9(4) . . . . ?
C16B C17B C26B C27B -109.8(5) . . . . ?
C19B C17B C26B C27B 126.5(5) . . . . ?
C18B C17B C26B C27B 9.2(6) . . . . ?
C16B C17B C26B N3B 73.4(5) . . . . ?
C19B C17B C26B N3B -50.2(5) . . . . ?
C18B C17B C26B N3B -167.6(4) . . . . ?
N3B C26B C27B C28B 1.1(5) . . . . ?
C17B C26B C27B C28B -176.0(4) . . . . ?
C26B C27B C28B C29B 0.8(5) . . . . ?
N4A C29A C28A C27A -2.0(5) . . . . ?
C30A C29A C28A C27A 174.5(5) . . . . ?
C26A C27A C28A C29A 0.4(6) . . . . ?
C27B C28B C29B N3B -2.3(5) . . . . ?
C27B C28B C29B C30B 173.5(4) . . . . ?
C26B N3B C29B C28B 3.1(5) . . . . ?
C26B N3B C29B C30B -173.2(4) . . . . ?
C28B C29B C30B C38B 110.5(5) . . . . ?
N3B C29B C30B C38B -74.2(5) . . . . ?
C28B C29B C30B C31B -8.7(7) . . . . ?
N3B C29B C30B C31B 166.6(4) . . . . ?
C28B C29B C30B C32B -125.7(5) . . . . ?
N3B C29B C30B C32B 49.6(5) . . . . ?
C29B C30B C32B C37B -144.9(4) . . . . ?
C38B C30B C32B C37B -20.8(6) . . . . ?
C31B C30B C32B C37B 97.5(5) . . . . ?
C29B C30B C32B C33B 37.6(5) . . . . ?
C38B C30B C32B C33B 161.7(4) . . . . ?
C31B C30B C32B C33B -79.9(5) . . . . ?
C37B C32B C33B C34B 0.8(6) . . . . ?
C30B C32B C33B C34B 178.4(4) . . . . ?
C32B C33B C34B C35B 1.2(7) . . . . ?
C32B C33B C34B O5B -175.4(4) . . . . ?
C25B O5B C34B C35B 151.6(4) . . . . ?
C25B O5B C34B C33B -31.6(6) . . . . ?
C33B C34B C35B C36B -2.2(7) . . . . ?
O5B C34B C35B C36B 174.6(4) . . . . ?
C34B C35B C36B C37B 1.2(7) . . . . ?
C33B C32B C37B C36B -1.8(6) . . . . ?
C30B C32B C37B C36B -179.3(4) . . . . ?
C35B C36B C37B C32B 0.8(7) . . . . ?
C41B N4B C38B C39B -1.9(5) . . . . ?
C41B N4B C38B C30B 178.6(4) . . . . ?
C29B C30B C38B C39B -112.7(5) . . . . ?
C31B C30B C38B C39B 6.7(7) . . . . ?
C32B C30B C38B C39B 124.8(5) . . . . ?
C29B C30B C38B N4B 66.7(5) . . . . ?
C31B C30B C38B N4B -173.9(4) . . . . ?
C32B C30B C38B N4B -55.9(5) . . . . ?
N4B C38B C39B C40B 1.4(5) . . . . ?
C30B C38B C39B C40B -179.2(4) . . . . ?
C38B C39B C40B C41B -0.4(5) . . . . ?
C39B C40B C41B N4B -0.8(5) . . . . ?
C39B C40B C41B C42B 176.3(4) . . . . ?
C38B N4B C41B C40B 1.7(5) . . . . ?
C38B N4B C41B C42B -175.6(4) . . . . ?
C40B C41B C42B C1B 115.5(5) . . . . ?
N4B C41B C42B C1B -67.8(5) . . . . ?
C40B C41B C42B C43B -4.4(6) . . . . ?
N4B C41B C42B C43B 172.3(4) . . . . ?
C40B C41B C42B C44B -122.1(5) . . . . ?
N4B C41B C42B C44B 54.6(5) . . . . ?
C2B C1B C42B C41B -119.8(5) . . . . ?
N1B C1B C42B C41B 67.1(5) . . . . ?
C2B C1B C42B C43B 0.3(6) . . . . ?
N1B C1B C42B C43B -172.7(4) . . . . ?
C2B C1B C42B C44B 116.6(5) . . . . ?
N1B C1B C42B C44B -56.5(5) . . . . ?
C41B C42B C44B C45B 24.8(6) . . . . ?
C1B C42B C44B C45B 148.3(4) . . . . ?
C43B C42B C44B C45B -94.2(5) . . . . ?
C41B C42B C44B C49B -161.1(4) . . . . ?
C1B C42B C44B C49B -37.6(5) . . . . ?
C43B C42B C44B C49B 79.8(5) . . . . ?
C49B C44B C45B C46B 2.4(7) . . . . ?
C42B C44B C45B C46B 176.5(4) . . . . ?
C44B C45B C46B C47B -1.3(7) . . . . ?
C45B C46B C47B C48B 0.3(7) . . . . ?
C46B C47B C48B C49B -0.5(7) . . . . ?
C46B C47B C48B O1B -176.0(4) . . . . ?
P1B O1B C48B C47B -138.7(4) . . . . ?
P1B O1B C48B C49B 45.6(6) . . . . ?
C47B C48B C49B C44B 1.5(7) . . . . ?
O1B C48B C49B C44B 176.9(4) . . . . ?
C45B C44B C49B C48B -2.4(6) . . . . ?
C42B C44B C49B C48B -176.6(4) . . . . ?
O2B P1B C50B C51B 171.8(4) . . . . ?
O1B P1B C50B C51B -62.8(4) . . . . ?
O3B P1B C50B C51B 43.2(4) . . . . ?
O2B P1B C50B C59B -8.5(4) . . . . ?
O1B P1B C50B C59B 116.9(4) . . . . ?
O3B P1B C50B C59B -137.0(4) . . . . ?
C59B C50B C51B C52B -1.3(7) . . . . ?
P1B C50B C51B C52B 178.5(3) . . . . ?
C50B C51B C52B C53B -178.3(4) . . . . ?
C50B C51B C52B C57B -1.0(7) . . . . ?
C57B C52B C53B C54B -0.6(7) . . . . ?
C51B C52B C53B C54B 176.7(4) . . . . ?
C52B C53B C54B C55B 0.3(7) . . . . ?
C60B N5B C55B C56B 17.9(8) . . . . ?
C60B N5B C55B C54B -163.1(5) . . . . ?
C53B C54B C55B C56B 0.0(7) . . . . ?
C53B C54B C55B N5B -179.1(5) . . . . ?
N5B C55B C56B C57B 179.0(4) . . . . ?
C54B C55B C56B C57B 0.0(7) . . . . ?
C53B C52B C57B C58B 179.8(5) . . . . ?
C51B C52B C57B C58B 2.4(7) . . . . ?
C53B C52B C57B C56B 0.5(7) . . . . ?
C51B C52B C57B C56B -176.9(4) . . . . ?
C55B C56B C57B C58B -179.5(5) . . . . ?
C55B C56B C57B C52B -0.2(7) . . . . ?
C52B C57B C58B C59B -1.4(8) . . . . ?
C56B C57B C58B C59B 177.8(5) . . . . ?
C57B C58B C59B C50B -1.0(8) . . . . ?
C51B C50B C59B C58B 2.4(7) . . . . ?
P1B C50B C59B C58B -177.4(4) . . . . ?
C55B N5B C60B C65B 33.0(7) . . . . ?
C55B N5B C60B C61B -151.0(5) . . . . ?
C65B C60B C61B C62B -3.1(8) . . . . ?
N5B C60B C61B C62B -179.2(5) . . . . ?
C60B C61B C62B C63B 2.2(9) . . . . ?
C61B C62B C63B C64B 0.5(9) . . . . ?
C62B C63B C64B C65B -2.3(9) . . . . ?
C63B C64B C65B C60B 1.4(9) . . . . ?
C61B C60B C65B C64B 1.3(8) . . . . ?
N5B C60B C65B C64B 177.4(5) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_mo_CMMEtPOf2
_database_code_depnum_ccdc_archive 'CCDC 2053980'
loop_
_audit_author_name
_audit_author_address
'Eduardo Carmelo Escudero Adan'
;ICIQ
Spain
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H72 N5 O8 P'
_chemical_formula_weight         1190.33

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   34.8193(13)
_cell_length_b                   13.4719(5)
_cell_length_c                   13.2379(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6209.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      30.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            65639
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         32.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21237
_reflns_number_gt                17870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.997

_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 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker APEX2 v2014.9-0'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0666P)²+0.4884P] 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 7157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21237
_refine_ls_number_parameters     803
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.48366(2) 0.83351(4) 0.47804(4) 0.01623(10) Uani 1 1 d . . . . .
O1 O 0.50847(5) 0.77239(12) 0.55786(13) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.45224(5) 0.75656(12) 0.43747(12) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.46736(5) 0.92654(12) 0.51634(13) 0.0217(3) Uani 1 1 d . . . . .
O4 O 0.24500(5) 0.93865(12) 0.98906(14) 0.0260(3) Uani 1 1 d . . . . .
O5 O 0.29595(6) 1.01451(13) 1.07233(13) 0.0285(4) Uani 1 1 d . . . . .
N1 N 0.42580(5) 0.65719(13) 0.98380(14) 0.0158(3) Uani 1 1 d . . . . .
H1N H 0.410041 0.667735 0.932958 0.019 Uiso 1 1 calc R U . . .
N2 N 0.42278(5) 0.56865(12) 0.75804(14) 0.0143(3) Uani 1 1 d . . . . .
H2N H 0.413660 0.629006 0.766453 0.017 Uiso 1 1 calc R U . . .
N3 N 0.32655(5) 0.56977(12) 0.76617(14) 0.0141(3) Uani 1 1 d . . . . .
H3N H 0.340007 0.621611 0.785723 0.017 Uiso 1 1 calc R U . . .
N4 N 0.33089(5) 0.65892(12) 0.99263(13) 0.0139(3) Uani 1 1 d . . . . .
H4N H 0.340348 0.692649 0.941423 0.017 Uiso 1 1 calc R U . . .
N5 N 0.65558(6) 0.83681(17) 0.05561(16) 0.0245(4) Uani 1 1 d . . . . .
H5N H 0.679254 0.817232 0.067567 0.029 Uiso 1 1 calc R U . . .
C1 C 0.41769(6) 0.67860(15) 1.08405(16) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.44955(6) 0.65135(18) 1.13892(18) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.452477 0.657471 1.209993 0.026 Uiso 1 1 calc R U . . .
C3 C 0.47732(6) 0.61246(19) 1.07091(18) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.501972 0.587737 1.088552 0.027 Uiso 1 1 calc R U . . .
C4 C 0.46219(6) 0.61693(15) 0.97511(17) 0.0166(4) Uani 1 1 d . . . . .
C5 C 0.48033(6) 0.59389(16) 0.87399(16) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.49104(6) 0.69094(16) 0.81802(17) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.49950(6) 0.77830(17) 0.87125(17) 0.0203(4) Uani 1 1 d . . . . .
H7 H 0.497632 0.779139 0.942839 0.024 Uiso 1 1 calc R U . . .
C8 C 0.51065(7) 0.86398(19) 0.81975(19) 0.0231(5) Uani 1 1 d . . . . .
H8 H 0.516422 0.922479 0.856827 0.028 Uiso 1 1 calc R U . . .
C9 C 0.51345(6) 0.86499(18) 0.71473(19) 0.0214(4) Uani 1 1 d . . . . .
H9 H 0.520883 0.923338 0.679484 0.026 Uiso 1 1 calc R U . . .
C10 C 0.50500(6) 0.77791(17) 0.66341(16) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.49443(6) 0.69132(16) 0.71287(17) 0.0168(4) Uani 1 1 d . . . . .
H11 H 0.489519 0.632535 0.675392 0.020 Uiso 1 1 calc R U . . .
C12 C 0.51543(6) 0.83875(15) 0.37309(16) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.55374(6) 0.81623(15) 0.38405(16) 0.0162(4) Uani 1 1 d . . . . .
H13 H 0.563133 0.795167 0.447918 0.019 Uiso 1 1 calc R U . . .
C14 C 0.57922(6) 0.82402(15) 0.30171(17) 0.0160(4) Uani 1 1 d . . . . .
C15 C 0.61880(6) 0.79990(16) 0.31140(17) 0.0185(4) Uani 1 1 d . . . . .
H15 H 0.628516 0.779763 0.375243 0.022 Uiso 1 1 calc R U . . .
C16 C 0.64302(6) 0.80513(16) 0.23085(17) 0.0192(4) Uani 1 1 d . . . . .
H16 H 0.669323 0.788198 0.238983 0.023 Uiso 1 1 calc R U . . .
C17 C 0.62920(6) 0.83584(16) 0.13429(17) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.59100(6) 0.86198(16) 0.12295(17) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.581876 0.884056 0.059155 0.022 Uiso 1 1 calc R U . . .
C19 C 0.56542(6) 0.85596(15) 0.20605(17) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.52575(6) 0.87946(16) 0.19665(17) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.515981 0.901126 0.133377 0.023 Uiso 1 1 calc R U . . .
C21 C 0.50139(6) 0.87127(16) 0.27777(18) 0.0193(4) Uani 1 1 d . . . . .
H21 H 0.474985 0.887413 0.270185 0.023 Uiso 1 1 calc R U . . .
C22 C 0.64575(6) 0.86818(17) -0.04323(17) 0.0194(4) Uani 1 1 d . . . . .
C23 C 0.66207(7) 0.95369(19) -0.0830(2) 0.0277(5) Uani 1 1 d . . . . .
H23 H 0.680396 0.990085 -0.044871 0.033 Uiso 1 1 calc R U . . .
C24 C 0.65151(9) 0.9859(3) -0.1789(3) 0.0438(8) Uani 1 1 d . . . . .
H24 H 0.662957 1.043751 -0.206781 0.053 Uiso 1 1 calc R U . . .
C25 C 0.62448(8) 0.9340(3) -0.2335(2) 0.0476(9) Uani 1 1 d . . . . .
H25 H 0.616552 0.957635 -0.297780 0.057 Uiso 1 1 calc R U . . .
C26 C 0.60889(8) 0.8479(3) -0.1952(2) 0.0405(7) Uani 1 1 d . . . . .
H26 H 0.590787 0.811565 -0.234097 0.049 Uiso 1 1 calc R U . . .
C27 C 0.61949(7) 0.8139(2) -0.0999(2) 0.0295(5) Uani 1 1 d . . . . .
H27 H 0.608893 0.754131 -0.073875 0.035 Uiso 1 1 calc R U . . .
C28 C 0.51815(6) 0.53674(19) 0.89272(19) 0.0231(5) Uani 1 1 d . . . . .
H28A H 0.530381 0.521615 0.827845 0.035 Uiso 1 1 calc R U . . .
H28B H 0.512565 0.474743 0.928558 0.035 Uiso 1 1 calc R U . . .
H28C H 0.535476 0.577602 0.933621 0.035 Uiso 1 1 calc R U . . .
C29 C 0.45464(6) 0.53030(16) 0.80739(16) 0.0151(4) Uani 1 1 d . . . . .
C30 C 0.45839(6) 0.43330(16) 0.77638(17) 0.0178(4) Uani 1 1 d . . . . .
H30 H 0.477378 0.387707 0.798793 0.021 Uiso 1 1 calc R U . . .
C31 C 0.42889(6) 0.41317(15) 0.70495(17) 0.0174(4) Uani 1 1 d . . . . .
H31 H 0.424748 0.351944 0.671045 0.021 Uiso 1 1 calc R U . . .
C32 C 0.40744(6) 0.49820(15) 0.69373(16) 0.0145(4) Uani 1 1 d . . . . .
C33 C 0.37299(6) 0.51997(14) 0.62718(16) 0.0142(4) Uani 1 1 d . . . . .
C34 C 0.37711(6) 0.62345(15) 0.57868(15) 0.0143(4) Uani 1 1 d . . . . .
C35 C 0.41264(6) 0.64873(15) 0.53578(16) 0.0155(4) Uani 1 1 d . . . . .
H35 H 0.433683 0.604084 0.540570 0.019 Uiso 1 1 calc R U . . .
C36 C 0.41709(6) 0.73881(15) 0.48638(17) 0.0161(4) Uani 1 1 d . . . . .
C37 C 0.38743(6) 0.80686(16) 0.47820(18) 0.0188(4) Uani 1 1 d . . . . .
H37 H 0.391108 0.868791 0.445276 0.023 Uiso 1 1 calc R U . . .
C38 C 0.35191(6) 0.78135(17) 0.51999(17) 0.0193(4) Uani 1 1 d . . . . .
H38 H 0.330960 0.826247 0.514922 0.023 Uiso 1 1 calc R U . . .
C39 C 0.34689(6) 0.69029(16) 0.56925(16) 0.0167(4) Uani 1 1 d . . . . .
H39 H 0.322481 0.673928 0.596628 0.020 Uiso 1 1 calc R U . . .
C40 C 0.37224(6) 0.44369(16) 0.53945(18) 0.0198(4) Uani 1 1 d . . . . .
H40A H 0.350060 0.456892 0.495915 0.030 Uiso 1 1 calc R U . . .
H40B H 0.370289 0.376434 0.567180 0.030 Uiso 1 1 calc R U . . .
H40C H 0.395909 0.449556 0.499831 0.030 Uiso 1 1 calc R U . . .
C41 C 0.33627(6) 0.50795(15) 0.68721(16) 0.0145(4) Uani 1 1 d . . . . .
C42 C 0.30853(6) 0.43526(15) 0.68196(17) 0.0172(4) Uani 1 1 d . . . . .
H42 H 0.307822 0.381928 0.635049 0.021 Uiso 1 1 calc R U . . .
C43 C 0.28110(6) 0.45431(15) 0.75939(17) 0.0170(4) Uani 1 1 d . . . . .
H43 H 0.258856 0.415909 0.773562 0.020 Uiso 1 1 calc R U . . .
C44 C 0.29270(6) 0.53874(15) 0.81015(16) 0.0140(4) Uani 1 1 d . . . . .
C45 C 0.27342(6) 0.59567(15) 0.89483(16) 0.0150(4) Uani 1 1 d . . . . .
C46 C 0.26372(6) 0.70234(15) 0.86192(17) 0.0159(4) Uani 1 1 d . . . . .
C47 C 0.25885(6) 0.72975(16) 0.76102(17) 0.0184(4) Uani 1 1 d . . . . .
H47 H 0.261610 0.681418 0.709271 0.022 Uiso 1 1 calc R U . . .
C48 C 0.24996(7) 0.82767(16) 0.73561(19) 0.0213(4) Uani 1 1 d . . . . .
H48 H 0.246948 0.845293 0.666575 0.026 Uiso 1 1 calc R U . . .
C49 C 0.24544(6) 0.89962(16) 0.80960(18) 0.0215(4) Uani 1 1 d . . . . .
H49 H 0.239418 0.966220 0.792142 0.026 Uiso 1 1 calc R U . . .
C50 C 0.24998(7) 0.87159(16) 0.91034(17) 0.0200(4) Uani 1 1 d . . . . .
C51 C 0.25854(6) 0.77464(15) 0.93629(17) 0.0176(4) Uani 1 1 d . . . . .
H51 H 0.260924 0.757024 1.005495 0.021 Uiso 1 1 calc R U . . .
C52 C 0.26949(8) 1.02259(16) 0.9920(2) 0.0270(5) Uani 1 1 d . . . . .
H52A H 0.283588 1.028052 0.927251 0.032 Uiso 1 1 calc R U . . .
H52B H 0.253908 1.083460 1.000631 0.032 Uiso 1 1 calc R U . . .
C53 C 0.29854(5) 0.59963(14) 0.98833(16) 0.0138(3) Uani 1 1 d . . . . .
C54 C 0.23536(6) 0.54324(17) 0.92170(17) 0.0193(4) Uani 1 1 d . . . . .
H54A H 0.223271 0.577214 0.978916 0.029 Uiso 1 1 calc R U . . .
H54B H 0.240572 0.474037 0.939947 0.029 Uiso 1 1 calc R U . . .
H54C H 0.218079 0.545174 0.863309 0.029 Uiso 1 1 calc R U . . .
C55 C 0.29399(6) 0.55823(15) 1.08278(16) 0.0171(4) Uani 1 1 d . . . . .
H55 H 0.274284 0.513462 1.102487 0.021 Uiso 1 1 calc R U . . .
C56 C 0.32409(6) 0.59453(16) 1.14559(17) 0.0180(4) Uani 1 1 d . . . . .
H56 H 0.328117 0.578008 1.214550 0.022 Uiso 1 1 calc R U . . .
C57 C 0.34626(6) 0.65764(15) 1.08876(15) 0.0140(4) Uani 1 1 d . . . . .
C58 C 0.38002(6) 0.72349(15) 1.11765(16) 0.0152(4) Uani 1 1 d . . . . .
C59 C 0.37375(6) 0.82833(16) 1.07437(16) 0.0175(4) Uani 1 1 d . . . . .
C60 C 0.33739(7) 0.87272(16) 1.08482(16) 0.0190(4) Uani 1 1 d . . . . .
H60 H 0.316927 0.836359 1.114566 0.023 Uiso 1 1 calc R U . . .
C61 C 0.33118(7) 0.96943(17) 1.05192(18) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.36058(9) 1.02363(17) 1.00754(19) 0.0287(5) Uani 1 1 d . . . . .
H62 H 0.356227 1.089607 0.984956 0.034 Uiso 1 1 calc R U . . .
C63 C 0.39623(8) 0.98017(17) 0.99674(19) 0.0286(5) Uani 1 1 d . . . . .
H63 H 0.416409 1.016686 0.965903 0.034 Uiso 1 1 calc R U . . .
C64 C 0.40322(7) 0.88363(17) 1.03024(18) 0.0219(4) Uani 1 1 d . . . . .
H64 H 0.428079 0.855477 1.023004 0.026 Uiso 1 1 calc R U . . .
C65 C 0.38087(7) 0.73373(18) 1.23405(17) 0.0214(4) Uani 1 1 d . . . . .
H65A H 0.356351 0.760954 1.257589 0.032 Uiso 1 1 calc R U . . .
H65B H 0.401790 0.778402 1.253698 0.032 Uiso 1 1 calc R U . . .
H65C H 0.385007 0.668333 1.264583 0.032 Uiso 1 1 calc R U . . .
O1B O 0.37555(4) 0.75200(11) 0.81435(13) 0.0189(3) Uani 1 1 d . . . . .
C1B C 0.34385(7) 0.90273(18) 0.7731(2) 0.0255(5) Uani 1 1 d . . . . .
H1BA H 0.351451 0.970572 0.790869 0.038 Uiso 1 1 calc R U . . .
H1BB H 0.324279 0.879376 0.820755 0.038 Uiso 1 1 calc R U . . .
H1BC H 0.333338 0.901919 0.704478 0.038 Uiso 1 1 calc R U . . .
C2B C 0.37798(6) 0.83640(15) 0.77823(16) 0.0167(4) Uani 1 1 d . . . . .
C3B C 0.41487(7) 0.87502(18) 0.7378(2) 0.0245(5) Uani 1 1 d . . . . .
H3BA H 0.410935 0.899812 0.669000 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.433946 0.821545 0.736875 0.037 Uiso 1 1 calc R U . . .
H3BC H 0.424058 0.929170 0.780940 0.037 Uiso 1 1 calc R U . . .
O1S O 0.23514(6) 0.1927(2) 0.1529(2) 0.0576(8) Uani 1 1 d . . . . .
C1S C 0.26566(9) 0.2341(3) 0.1406(3) 0.0527(11) Uani 1 1 d . . . . .
C2S C 0.29454(11) 0.2454(4) 0.2228(4) 0.0741(15) Uani 1 1 d . . . . .
H2SA H 0.302124 0.315203 0.228301 0.111 Uiso 1 1 calc R U . . .
H2SB H 0.317167 0.204858 0.207357 0.111 Uiso 1 1 calc R U . . .
H2SC H 0.283322 0.223392 0.286943 0.111 Uiso 1 1 calc R U . . .
C3S C 0.27586(13) 0.2771(3) 0.0392(4) 0.0677(13) Uani 1 1 d . . . . .
H3SA H 0.280524 0.348490 0.046122 0.102 Uiso 1 1 calc R U . . .
H3SB H 0.254627 0.266062 -0.008080 0.102 Uiso 1 1 calc R U . . .
H3SC H 0.299086 0.244654 0.013493 0.102 Uiso 1 1 calc R U . . .
O1R O 0.37247(7) 0.27394(14) 0.05424(17) 0.0408(5) Uani 1 1 d . . . . .
C1R C 0.38434(8) 0.35822(18) 0.0429(2) 0.0323(6) Uani 1 1 d . . . . .
C2R C 0.41205(11) 0.4029(3) 0.1142(4) 0.0647(13) Uani 1 1 d . . . . .
H2RA H 0.435543 0.421052 0.077853 0.097 Uiso 1 1 calc R U . . .
H2RB H 0.418248 0.354804 0.167295 0.097 Uiso 1 1 calc R U . . .
H2RC H 0.400728 0.462348 0.144656 0.097 Uiso 1 1 calc R U . . .
C3R C 0.37275(9) 0.4213(2) -0.0463(2) 0.0365(7) Uani 1 1 d . . . . .
H3RA H 0.365359 0.487528 -0.022666 0.055 Uiso 1 1 calc R U . . .
H3RB H 0.350942 0.390327 -0.080902 0.055 Uiso 1 1 calc R U . . .
H3RC H 0.394414 0.426951 -0.093190 0.055 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 1.4664(16) . ?
P1 O1 1.5940(17) . ?
P1 O2 1.6000(16) . ?
P1 C12 1.777(2) . ?
O1 C10 1.404(3) . ?
O2 C36 1.405(2) . ?
O4 C50 1.390(3) . ?
O4 C52 1.417(3) . ?
O5 C61 1.395(3) . ?
O5 C52 1.412(3) . ?
N1 C4 1.383(3) . ?
N1 C1 1.387(3) . ?
N2 C32 1.382(3) . ?
N2 C29 1.387(3) . ?
N3 C41 1.379(3) . ?
N3 C44 1.379(3) . ?
N4 C57 1.380(3) . ?
N4 C53 1.382(2) . ?
N5 C17 1.389(3) . ?
N5 C22 1.417(3) . ?
C1 C2 1.376(3) . ?
C1 C58 1.511(3) . ?
C2 C3 1.421(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.512(3) . ?
C5 C29 1.520(3) . ?
C5 C28 1.545(3) . ?
C5 C6 1.548(3) . ?
C6 C11 1.397(3) . ?
C6 C7 1.403(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.388(3) . ?
C12 C13 1.375(3) . ?
C12 C21 1.422(3) . ?
C13 C14 1.409(3) . ?
C14 C19 1.421(3) . ?
C14 C15 1.422(3) . ?
C15 C16 1.361(3) . ?
C16 C17 1.427(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.418(3) . ?
C19 C20 1.422(3) . ?
C20 C21 1.373(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.391(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.378(5) . ?
C25 C26 1.376(5) . ?
C26 C27 1.392(4) . ?
C29 C30 1.376(3) . ?
C30 C31 1.422(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.517(3) . ?
C33 C41 1.514(3) . ?
C33 C34 1.542(3) . ?
C33 C40 1.551(3) . ?
C34 C39 1.390(3) . ?
C34 C35 1.403(3) . ?
C35 C36 1.387(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.400(3) . ?
C41 C42 1.377(3) . ?
C42 C43 1.425(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.515(3) . ?
C45 C53 1.517(3) . ?
C45 C46 1.539(3) . ?
C45 C54 1.543(3) . ?
C46 C47 1.396(3) . ?
C46 C51 1.397(3) . ?
C47 C48 1.396(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.395(3) . ?
C50 C51 1.383(3) . ?
C53 C55 1.378(3) . ?
C55 C56 1.425(3) . ?
C56 C57 1.373(3) . ?
C57 C58 1.522(3) . ?
C58 C59 1.540(3) . ?
C58 C65 1.547(3) . ?
C59 C64 1.396(3) . ?
C59 C60 1.407(3) . ?
C60 C61 1.391(3) . ?
C61 C62 1.388(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.395(3) . ?
O1B C2B 1.236(3) . ?
C1B C2B 1.488(3) . ?
C2B C3B 1.485(3) . ?
O1S C1S 1.211(4) . ?
C1S C2S 1.490(5) . ?
C1S C3S 1.504(7) . ?
O1R C1R 1.218(3) . ?
C1R C2R 1.478(5) . ?
C1R C3R 1.509(4) . ?

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 O1 114.97(10) . . ?
O3 P1 O2 113.90(9) . . ?
O1 P1 O2 104.98(9) . . ?
O3 P1 C12 118.50(10) . . ?
O1 P1 C12 101.61(10) . . ?
O2 P1 C12 100.90(9) . . ?
C10 O1 P1 125.84(14) . . ?
C36 O2 P1 123.45(14) . . ?
C50 O4 C52 117.64(19) . . ?
C61 O5 C52 117.48(19) . . ?
C4 N1 C1 110.35(18) . . ?
C32 N2 C29 110.08(17) . . ?
C41 N3 C44 110.29(16) . . ?
C57 N4 C53 110.28(17) . . ?
C17 N5 C22 122.39(19) . . ?
C2 C1 N1 106.58(19) . . ?
C2 C1 C58 130.6(2) . . ?
N1 C1 C58 122.79(18) . . ?
C1 C2 C3 108.2(2) . . ?
C4 C3 C2 107.9(2) . . ?
C3 C4 N1 106.94(19) . . ?
C3 C4 C5 130.37(19) . . ?
N1 C4 C5 122.46(18) . . ?
C4 C5 C29 112.54(17) . . ?
C4 C5 C28 108.43(18) . . ?
C29 C5 C28 108.27(18) . . ?
C4 C5 C6 110.53(18) . . ?
C29 C5 C6 109.88(17) . . ?
C28 C5 C6 107.00(17) . . ?
C11 C6 C7 118.7(2) . . ?
C11 C6 C5 120.0(2) . . ?
C7 C6 C5 121.2(2) . . ?
C8 C7 C6 120.5(2) . . ?
C9 C8 C7 121.0(2) . . ?
C10 C9 C8 117.7(2) . . ?
C9 C10 C11 122.4(2) . . ?
C9 C10 O1 120.9(2) . . ?
C11 C10 O1 116.6(2) . . ?
C10 C11 C6 119.7(2) . . ?
C13 C12 C21 119.7(2) . . ?
C13 C12 P1 120.82(17) . . ?
C21 C12 P1 119.45(16) . . ?
C12 C13 C14 120.8(2) . . ?
C13 C14 C19 119.91(19) . . ?
C13 C14 C15 121.6(2) . . ?
C19 C14 C15 118.52(19) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 C17 120.5(2) . . ?
C18 C17 N5 123.5(2) . . ?
C18 C17 C16 119.7(2) . . ?
N5 C17 C16 116.9(2) . . ?
C17 C18 C19 120.3(2) . . ?
C18 C19 C14 119.75(19) . . ?
C18 C19 C20 122.0(2) . . ?
C14 C19 C20 118.28(19) . . ?
C21 C20 C19 120.9(2) . . ?
C20 C21 C12 120.4(2) . . ?
C23 C22 C27 120.1(2) . . ?
C23 C22 N5 119.9(2) . . ?
C27 C22 N5 120.0(2) . . ?
C22 C23 C24 119.8(3) . . ?
C25 C24 C23 120.1(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 120.4(3) . . ?
C22 C27 C26 119.3(3) . . ?
C30 C29 N2 106.80(18) . . ?
C30 C29 C5 130.73(19) . . ?
N2 C29 C5 122.26(18) . . ?
C29 C30 C31 108.13(18) . . ?
C32 C31 C30 107.76(19) . . ?
C31 C32 N2 107.18(18) . . ?
C31 C32 C33 130.78(19) . . ?
N2 C32 C33 122.04(17) . . ?
C41 C33 C32 110.01(16) . . ?
C41 C33 C34 113.21(16) . . ?
C32 C33 C34 110.07(16) . . ?
C41 C33 C40 107.95(16) . . ?
C32 C33 C40 108.66(17) . . ?
C34 C33 C40 106.79(17) . . ?
C39 C34 C35 118.28(19) . . ?
C39 C34 C33 123.54(18) . . ?
C35 C34 C33 118.04(18) . . ?
C36 C35 C34 120.09(19) . . ?
C37 C36 C35 122.19(19) . . ?
C37 C36 O2 120.04(19) . . ?
C35 C36 O2 117.60(18) . . ?
C36 C37 C38 117.8(2) . . ?
C37 C38 C39 120.7(2) . . ?
C34 C39 C38 121.0(2) . . ?
C42 C41 N3 107.19(17) . . ?
C42 C41 C33 129.92(18) . . ?
N3 C41 C33 122.74(17) . . ?
C41 C42 C43 107.81(18) . . ?
C44 C43 C42 107.59(18) . . ?
N3 C44 C43 107.11(17) . . ?
N3 C44 C45 122.50(17) . . ?
C43 C44 C45 130.33(18) . . ?
C44 C45 C53 111.48(16) . . ?
C44 C45 C46 111.13(17) . . ?
C53 C45 C46 108.94(16) . . ?
C44 C45 C54 108.62(17) . . ?
C53 C45 C54 108.86(17) . . ?
C46 C45 C54 107.71(17) . . ?
C47 C46 C51 118.31(19) . . ?
C47 C46 C45 122.98(19) . . ?
C51 C46 C45 118.69(19) . . ?
C48 C47 C46 120.5(2) . . ?
C49 C48 C47 121.0(2) . . ?
C48 C49 C50 118.2(2) . . ?
C51 C50 O4 117.0(2) . . ?
C51 C50 C49 121.2(2) . . ?
O4 C50 C49 121.8(2) . . ?
C50 C51 C46 120.8(2) . . ?
O5 C52 O4 110.60(19) . . ?
C55 C53 N4 106.88(18) . . ?
C55 C53 C45 131.28(18) . . ?
N4 C53 C45 121.61(18) . . ?
C53 C55 C56 107.81(18) . . ?
C57 C56 C55 107.84(19) . . ?
C56 C57 N4 107.16(18) . . ?
C56 C57 C58 131.12(19) . . ?
N4 C57 C58 121.59(17) . . ?
C1 C58 C57 111.30(17) . . ?
C1 C58 C59 112.37(17) . . ?
C57 C58 C59 109.37(17) . . ?
C1 C58 C65 108.19(18) . . ?
C57 C58 C65 108.49(17) . . ?
C59 C58 C65 106.94(18) . . ?
C64 C59 C60 118.4(2) . . ?
C64 C59 C58 122.8(2) . . ?
C60 C59 C58 118.74(19) . . ?
C61 C60 C59 120.5(2) . . ?
C62 C61 C60 120.7(2) . . ?
C62 C61 O5 120.1(2) . . ?
C60 C61 O5 118.9(2) . . ?
C63 C62 C61 119.0(2) . . ?
C62 C63 C64 121.3(2) . . ?
C63 C64 C59 120.1(2) . . ?
O1B C2B C3B 121.4(2) . . ?
O1B C2B C1B 121.0(2) . . ?
C3B C2B C1B 117.6(2) . . ?
O1S C1S C2S 122.7(5) . . ?
O1S C1S C3S 120.3(3) . . ?
C2S C1S C3S 117.0(4) . . ?
O1R C1R C2R 121.5(3) . . ?
O1R C1R C3R 122.1(3) . . ?
C2R C1R C3R 116.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 C10 24.3(2) . . . . ?
O2 P1 O1 C10 -101.64(19) . . . . ?
C12 P1 O1 C10 153.60(18) . . . . ?
O3 P1 O2 C36 -41.2(2) . . . . ?
O1 P1 O2 C36 85.46(17) . . . . ?
C12 P1 O2 C36 -169.25(17) . . . . ?
C4 N1 C1 C2 0.1(2) . . . . ?
C4 N1 C1 C58 179.95(18) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
C58 C1 C2 C3 179.9(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C2 C3 C4 C5 174.2(2) . . . . ?
C1 N1 C4 C3 0.2(2) . . . . ?
C1 N1 C4 C5 -174.86(18) . . . . ?
C3 C4 C5 C29 133.8(2) . . . . ?
N1 C4 C5 C29 -52.4(3) . . . . ?
C3 C4 C5 C28 14.1(3) . . . . ?
N1 C4 C5 C28 -172.14(19) . . . . ?
C3 C4 C5 C6 -102.9(3) . . . . ?
N1 C4 C5 C6 70.9(2) . . . . ?
C4 C5 C6 C11 -156.05(19) . . . . ?
C29 C5 C6 C11 -31.3(3) . . . . ?
C28 C5 C6 C11 86.1(2) . . . . ?
C4 C5 C6 C7 27.4(3) . . . . ?
C29 C5 C6 C7 152.19(19) . . . . ?
C28 C5 C6 C7 -90.5(2) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 177.3(2) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 O1 -177.8(2) . . . . ?
P1 O1 C10 C9 -64.6(3) . . . . ?
P1 O1 C10 C11 118.07(19) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
O1 C10 C11 C6 178.97(19) . . . . ?
C7 C6 C11 C10 -1.7(3) . . . . ?
C5 C6 C11 C10 -178.34(18) . . . . ?
O3 P1 C12 C13 112.02(18) . . . . ?
O1 P1 C12 C13 -15.0(2) . . . . ?
O2 P1 C12 C13 -122.95(18) . . . . ?
O3 P1 C12 C21 -64.9(2) . . . . ?
O1 P1 C12 C21 168.06(17) . . . . ?
O2 P1 C12 C21 60.10(19) . . . . ?
C21 C12 C13 C14 -0.6(3) . . . . ?
P1 C12 C13 C14 -177.57(16) . . . . ?
C12 C13 C14 C19 0.3(3) . . . . ?
C12 C13 C14 C15 -179.2(2) . . . . ?
C13 C14 C15 C16 178.3(2) . . . . ?
C19 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C22 N5 C17 C18 2.2(4) . . . . ?
C22 N5 C17 C16 -178.4(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C15 C16 C17 N5 -178.5(2) . . . . ?
N5 C17 C18 C19 177.8(2) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C17 C18 C19 C20 -178.2(2) . . . . ?
C13 C14 C19 C18 -178.86(19) . . . . ?
C15 C14 C19 C18 0.7(3) . . . . ?
C13 C14 C19 C20 0.1(3) . . . . ?
C15 C14 C19 C20 179.7(2) . . . . ?
C18 C19 C20 C21 178.8(2) . . . . ?
C14 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C12 -0.1(3) . . . . ?
C13 C12 C21 C20 0.5(3) . . . . ?
P1 C12 C21 C20 177.53(17) . . . . ?
C17 N5 C22 C23 113.8(3) . . . . ?
C17 N5 C22 C27 -65.5(3) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
N5 C22 C23 C24 -178.1(2) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 -2.6(5) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C23 C22 C27 C26 -2.1(4) . . . . ?
N5 C22 C27 C26 177.3(2) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C32 N2 C29 C30 -2.3(2) . . . . ?
C32 N2 C29 C5 172.89(18) . . . . ?
C4 C5 C29 C30 -110.8(3) . . . . ?
C28 C5 C29 C30 9.0(3) . . . . ?
C6 C5 C29 C30 125.6(2) . . . . ?
C4 C5 C29 N2 75.3(2) . . . . ?
C28 C5 C29 N2 -164.87(19) . . . . ?
C6 C5 C29 N2 -48.3(3) . . . . ?
N2 C29 C30 C31 1.5(2) . . . . ?
C5 C29 C30 C31 -173.1(2) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C30 C31 C32 N2 -1.1(2) . . . . ?
C30 C31 C32 C33 179.2(2) . . . . ?
C29 N2 C32 C31 2.1(2) . . . . ?
C29 N2 C32 C33 -178.16(18) . . . . ?
C31 C32 C33 C41 97.2(2) . . . . ?
N2 C32 C33 C41 -82.4(2) . . . . ?
C31 C32 C33 C34 -137.4(2) . . . . ?
N2 C32 C33 C34 43.0(2) . . . . ?
C31 C32 C33 C40 -20.8(3) . . . . ?
N2 C32 C33 C40 159.61(18) . . . . ?
C41 C33 C34 C39 -14.9(3) . . . . ?
C32 C33 C34 C39 -138.5(2) . . . . ?
C40 C33 C34 C39 103.7(2) . . . . ?
C41 C33 C34 C35 169.51(18) . . . . ?
C32 C33 C34 C35 45.9(2) . . . . ?
C40 C33 C34 C35 -71.8(2) . . . . ?
C39 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C35 C36 176.45(18) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C34 C35 C36 O2 -174.67(18) . . . . ?
P1 O2 C36 C37 76.5(2) . . . . ?
P1 O2 C36 C35 -108.1(2) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
O2 C36 C37 C38 173.9(2) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C35 C34 C39 C38 -1.2(3) . . . . ?
C33 C34 C39 C38 -176.81(19) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C44 N3 C41 C42 -1.1(2) . . . . ?
C44 N3 C41 C33 -177.02(18) . . . . ?
C32 C33 C41 C42 -108.4(2) . . . . ?
C34 C33 C41 C42 128.0(2) . . . . ?
C40 C33 C41 C42 10.1(3) . . . . ?
C32 C33 C41 N3 66.6(2) . . . . ?
C34 C33 C41 N3 -57.0(3) . . . . ?
C40 C33 C41 N3 -175.02(19) . . . . ?
N3 C41 C42 C43 0.5(2) . . . . ?
C33 C41 C42 C43 176.1(2) . . . . ?
C41 C42 C43 C44 0.2(2) . . . . ?
C41 N3 C44 C43 1.2(2) . . . . ?
C41 N3 C44 C45 -176.14(19) . . . . ?
C42 C43 C44 N3 -0.9(2) . . . . ?
C42 C43 C44 C45 176.2(2) . . . . ?
N3 C44 C45 C53 -63.0(3) . . . . ?
C43 C44 C45 C53 120.3(2) . . . . ?
N3 C44 C45 C46 58.7(3) . . . . ?
C43 C44 C45 C46 -118.0(2) . . . . ?
N3 C44 C45 C54 177.02(19) . . . . ?
C43 C44 C45 C54 0.3(3) . . . . ?
C44 C45 C46 C47 23.7(3) . . . . ?
C53 C45 C46 C47 146.9(2) . . . . ?
C54 C45 C46 C47 -95.1(2) . . . . ?
C44 C45 C46 C51 -158.03(18) . . . . ?
C53 C45 C46 C51 -34.8(2) . . . . ?
C54 C45 C46 C51 83.1(2) . . . . ?
C51 C46 C47 C48 1.6(3) . . . . ?
C45 C46 C47 C48 179.8(2) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C52 O4 C50 C51 121.0(2) . . . . ?
C52 O4 C50 C49 -60.9(3) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C48 C49 C50 O4 -178.4(2) . . . . ?
O4 C50 C51 C46 179.53(19) . . . . ?
C49 C50 C51 C46 1.4(3) . . . . ?
C47 C46 C51 C50 -2.0(3) . . . . ?
C45 C46 C51 C50 179.68(19) . . . . ?
C61 O5 C52 O4 91.0(3) . . . . ?
C50 O4 C52 O5 -109.0(2) . . . . ?
C57 N4 C53 C55 -1.5(2) . . . . ?
C57 N4 C53 C45 173.48(17) . . . . ?
C44 C45 C53 C55 -113.2(2) . . . . ?
C46 C45 C53 C55 123.8(2) . . . . ?
C54 C45 C53 C55 6.6(3) . . . . ?
C44 C45 C53 N4 73.1(2) . . . . ?
C46 C45 C53 N4 -49.9(2) . . . . ?
C54 C45 C53 N4 -167.07(18) . . . . ?
N4 C53 C55 C56 0.7(2) . . . . ?
C45 C53 C55 C56 -173.6(2) . . . . ?
C53 C55 C56 C57 0.4(2) . . . . ?
C55 C56 C57 N4 -1.3(2) . . . . ?
C55 C56 C57 C58 174.6(2) . . . . ?
C53 N4 C57 C56 1.8(2) . . . . ?
C53 N4 C57 C58 -174.57(18) . . . . ?
C2 C1 C58 C57 -120.9(2) . . . . ?
N1 C1 C58 C57 59.2(3) . . . . ?
C2 C1 C58 C59 116.0(2) . . . . ?
N1 C1 C58 C59 -63.9(3) . . . . ?
C2 C1 C58 C65 -1.8(3) . . . . ?
N1 C1 C58 C65 178.31(19) . . . . ?
C56 C57 C58 C1 103.4(3) . . . . ?
N4 C57 C58 C1 -81.3(2) . . . . ?
C56 C57 C58 C59 -131.9(2) . . . . ?
N4 C57 C58 C59 43.5(3) . . . . ?
C56 C57 C58 C65 -15.5(3) . . . . ?
N4 C57 C58 C65 159.80(19) . . . . ?
C1 C58 C59 C64 -14.4(3) . . . . ?
C57 C58 C59 C64 -138.5(2) . . . . ?
C65 C58 C59 C64 104.2(2) . . . . ?
C1 C58 C59 C60 169.39(18) . . . . ?
C57 C58 C59 C60 45.3(3) . . . . ?
C65 C58 C59 C60 -72.0(2) . . . . ?
C64 C59 C60 C61 -0.1(3) . . . . ?
C58 C59 C60 C61 176.32(19) . . . . ?
C59 C60 C61 C62 0.5(3) . . . . ?
C59 C60 C61 O5 -173.8(2) . . . . ?
C52 O5 C61 C62 81.8(3) . . . . ?
C52 O5 C61 C60 -103.9(2) . . . . ?
C60 C61 C62 C63 -0.2(4) . . . . ?
O5 C61 C62 C63 174.0(2) . . . . ?
C61 C62 C63 C64 -0.5(4) . . . . ?
C62 C63 C64 C59 1.0(4) . . . . ?
C60 C59 C64 C63 -0.6(3) . . . . ?
C58 C59 C64 C63 -176.9(2) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.052



