# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_av_jrb18
_database_code_depnum_ccdc_archive 'CCDC 2125924'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H56 N2 O P2, 0.5(C6 H6)'
_chemical_formula_sum            'C58 H59 N2 O P2'
_chemical_formula_weight         862.01

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'

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

# CRYSTAL DATA

_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                   11.8530(5)
_cell_length_b                   24.4713(9)
_cell_length_c                   16.8584(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.606(2)
_cell_angle_gamma                90
_cell_volume                     4634.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.138
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            106140
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.539
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14743
_reflns_number_gt                10397
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+2.6669P] 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         14743
_refine_ls_number_parameters     599
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.16644(11) 0.70912(5) 0.52562(8) 0.0167(2) Uani 1 1 d . . . . .
N2 N 0.32904(11) 0.75721(5) 0.59241(8) 0.0166(2) Uani 1 1 d . . . . .
O1 O 0.21411(10) 0.71596(4) 0.68194(7) 0.0210(2) Uani 1 1 d . . . . .
P1 P 0.31684(3) 0.68777(2) 0.56894(2) 0.01603(8) Uani 1 1 d . . . . .
P2 P 0.18770(3) 0.75964(2) 0.60185(2) 0.01730(8) Uani 1 1 d . . . . .
C1 C 0.06560(13) 0.67584(6) 0.48941(9) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.07629(13) 0.62983(6) 0.44154(9) 0.0184(3) Uani 1 1 d . . . . .
C3 C -0.02192(14) 0.59617(7) 0.40794(10) 0.0240(3) Uani 1 1 d . . . . .
H3 H -0.0139 0.5647 0.3772 0.029 Uiso 1 1 calc R U . . .
C4 C -0.13121(15) 0.60724(7) 0.41803(11) 0.0268(3) Uani 1 1 d . . . . .
H4 H -0.1966 0.5831 0.3963 0.032 Uiso 1 1 calc R U . . .
C5 C -0.14296(14) 0.65416(7) 0.46048(10) 0.0239(3) Uani 1 1 d . . . . .
H5 H -0.2184 0.6627 0.4658 0.029 Uiso 1 1 calc R U . . .
C6 C -0.04739(13) 0.68922(6) 0.49569(9) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.18930(13) 0.61727(6) 0.42387(9) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.22973(14) 0.65324(6) 0.37341(9) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.33824(15) 0.64299(7) 0.36070(10) 0.0255(3) Uani 1 1 d . . . . .
H9 H 0.3659 0.6677 0.3276 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40717(15) 0.59772(7) 0.39495(11) 0.0278(4) Uani 1 1 d . . . . .
C11 C 0.36304(15) 0.56146(7) 0.44059(11) 0.0270(3) Uani 1 1 d . . . . .
H11 H 0.4080 0.5296 0.4627 0.032 Uiso 1 1 calc R U . . .
C12 C 0.25510(14) 0.56973(6) 0.45549(10) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.15730(16) 0.70187(7) 0.33194(11) 0.0283(4) Uani 1 1 d . . . . .
H13A H 0.1606 0.7300 0.3741 0.043 Uiso 1 1 calc R U . . .
H13B H 0.0745 0.6907 0.3051 0.043 Uiso 1 1 calc R U . . .
H13C H 0.1896 0.7167 0.2897 0.043 Uiso 1 1 calc R U . . .
C14 C 0.52485(18) 0.58764(9) 0.38086(14) 0.0405(5) Uani 1 1 d . . . . .
H14A H 0.5880 0.5852 0.4350 0.061 Uiso 1 1 calc R U . . .
H14B H 0.5421 0.6178 0.3483 0.061 Uiso 1 1 calc R U . . .
H14C H 0.5209 0.5533 0.3501 0.061 Uiso 1 1 calc R U . . .
C15 C 0.21284(16) 0.52736(7) 0.50430(11) 0.0280(4) Uani 1 1 d . . . . .
H15A H 0.1622 0.5007 0.4656 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1671 0.5452 0.5363 0.042 Uiso 1 1 calc R U . . .
H15C H 0.2817 0.5086 0.5428 0.042 Uiso 1 1 calc R U . . .
C16 C -0.07196(13) 0.74253(6) 0.53060(10) 0.0207(3) Uani 1 1 d . . . . .
C17 C -0.08796(14) 0.74724(7) 0.60936(10) 0.0249(3) Uani 1 1 d . . . . .
C18 C -0.10724(15) 0.79908(8) 0.63713(12) 0.0308(4) Uani 1 1 d . . . . .
H18 H -0.1157 0.8026 0.6911 0.037 Uiso 1 1 calc R U . . .
C19 C -0.11452(16) 0.84556(8) 0.58909(13) 0.0329(4) Uani 1 1 d . . . . .
C20 C -0.10722(15) 0.83953(7) 0.50923(12) 0.0298(4) Uani 1 1 d . . . . .
H20 H -0.1169 0.8707 0.4742 0.036 Uiso 1 1 calc R U . . .
C21 C -0.08608(14) 0.78908(7) 0.47899(10) 0.0236(3) Uani 1 1 d . . . . .
C22 C -0.08457(16) 0.69951(8) 0.66583(11) 0.0311(4) Uani 1 1 d . . . . .
H22A H -0.0039 0.6954 0.7053 0.047 Uiso 1 1 calc R U . . .
H22B H -0.1069 0.6662 0.6322 0.047 Uiso 1 1 calc R U . . .
H22C H -0.1406 0.7057 0.6969 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1308(2) 0.90120(9) 0.62297(16) 0.0482(6) Uani 1 1 d . . . . .
H23A H -0.2141 0.9058 0.6202 0.072 Uiso 1 1 calc R U . . .
H23B H -0.1094 0.9296 0.5894 0.072 Uiso 1 1 calc R U . . .
H23C H -0.0794 0.9042 0.6813 0.072 Uiso 1 1 calc R U . . .
C24 C -0.07659(16) 0.78545(7) 0.39236(11) 0.0283(4) Uani 1 1 d . . . . .
H24A H -0.1139 0.8176 0.3600 0.042 Uiso 1 1 calc R U . . .
H24B H -0.1172 0.7524 0.3647 0.042 Uiso 1 1 calc R U . . .
H24C H 0.0075 0.7840 0.3959 0.042 Uiso 1 1 calc R U . . .
C25 C 0.42423(13) 0.79401(6) 0.62600(9) 0.0162(3) Uani 1 1 d . . . . .
C26 C 0.40171(13) 0.84981(6) 0.60525(9) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.49096(14) 0.88812(6) 0.63940(10) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.4754 0.9257 0.6265 0.027 Uiso 1 1 calc R U . . .
C28 C 0.60208(14) 0.87236(6) 0.69189(10) 0.0236(3) Uani 1 1 d . . . . .
H28 H 0.6613 0.8990 0.7163 0.028 Uiso 1 1 calc R U . . .
C29 C 0.62570(14) 0.81753(6) 0.70833(10) 0.0212(3) Uani 1 1 d . . . . .
H29 H 0.7029 0.8067 0.7425 0.025 Uiso 1 1 calc R U . . .
C30 C 0.53929(13) 0.77764(6) 0.67603(9) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.28886(13) 0.86957(6) 0.54279(9) 0.0191(3) Uani 1 1 d . . . . .
C32 C 0.26684(14) 0.85830(6) 0.45729(10) 0.0214(3) Uani 1 1 d . . . . .
C33 C 0.16688(15) 0.88089(7) 0.39854(10) 0.0254(3) Uani 1 1 d . . . . .
H33 H 0.1510 0.8725 0.3410 0.031 Uiso 1 1 calc R U . . .
C34 C 0.09002(15) 0.91531(7) 0.42176(11) 0.0266(3) Uani 1 1 d . . . . .
C35 C 0.11299(15) 0.92603(7) 0.50630(11) 0.0257(3) Uani 1 1 d . . . . .
H35 H 0.0608 0.9495 0.5230 0.031 Uiso 1 1 calc R U . . .
C36 C 0.21052(14) 0.90333(6) 0.56753(10) 0.0218(3) Uani 1 1 d . . . . .
C37 C 0.35099(16) 0.82341(7) 0.42822(11) 0.0271(3) Uani 1 1 d . . . . .
H37A H 0.3440 0.7852 0.4435 0.041 Uiso 1 1 calc R U . . .
H37B H 0.4329 0.8360 0.4549 0.041 Uiso 1 1 calc R U . . .
H37C H 0.3308 0.8263 0.3673 0.041 Uiso 1 1 calc R U . . .
C38 C -0.01659(17) 0.94019(8) 0.35711(12) 0.0359(4) Uani 1 1 d . . . . .
H38A H 0.0088 0.9719 0.3316 0.054 Uiso 1 1 calc R U . . .
H38B H -0.0747 0.9518 0.3840 0.054 Uiso 1 1 calc R U . . .
H38C H -0.0530 0.9130 0.3138 0.054 Uiso 1 1 calc R U . . .
C39 C 0.22590(17) 0.91369(7) 0.65835(11) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.1673 0.9407 0.6628 0.043 Uiso 1 1 calc R U . . .
H39B H 0.3063 0.9276 0.6864 0.043 Uiso 1 1 calc R U . . .
H39C H 0.2141 0.8795 0.6850 0.043 Uiso 1 1 calc R U . . .
C40 C 0.57505(13) 0.71923(6) 0.69298(10) 0.0191(3) Uani 1 1 d . . . . .
C41 C 0.59704(14) 0.69728(6) 0.77364(10) 0.0230(3) Uani 1 1 d . . . . .
C42 C 0.63117(15) 0.64265(7) 0.78742(12) 0.0298(4) Uani 1 1 d . . . . .
H42 H 0.6470 0.6278 0.8420 0.036 Uiso 1 1 calc R U . . .
C43 C 0.64266(15) 0.60928(7) 0.72406(13) 0.0330(4) Uani 1 1 d . . . . .
C44 C 0.62558(15) 0.63229(7) 0.64586(12) 0.0305(4) Uani 1 1 d . . . . .
H44 H 0.6357 0.6102 0.6023 0.037 Uiso 1 1 calc R U . . .
C45 C 0.59390(13) 0.68704(6) 0.62948(10) 0.0228(3) Uani 1 1 d . . . . .
C46 C 0.58331(17) 0.73100(7) 0.84463(10) 0.0290(4) Uani 1 1 d . . . . .
H46A H 0.5963 0.7078 0.8942 0.043 Uiso 1 1 calc R U . . .
H46B H 0.5029 0.7464 0.8285 0.043 Uiso 1 1 calc R U . . .
H46C H 0.6419 0.7607 0.8575 0.043 Uiso 1 1 calc R U . . .
C47 C 0.67008(19) 0.54901(8) 0.73876(17) 0.0491(6) Uani 1 1 d . . . . .
H47A H 0.5981 0.5277 0.7116 0.074 Uiso 1 1 calc R U . . .
H47B H 0.6972 0.5416 0.7990 0.074 Uiso 1 1 calc R U . . .
H47C H 0.7327 0.5388 0.7152 0.074 Uiso 1 1 calc R U . . .
C48 C 0.58625(15) 0.71108(7) 0.54566(11) 0.0276(3) Uani 1 1 d . . . . .
H48A H 0.6571 0.7334 0.5513 0.041 Uiso 1 1 calc R U . . .
H48B H 0.5149 0.7340 0.5256 0.041 Uiso 1 1 calc R U . . .
H48C H 0.5818 0.6815 0.5055 0.041 Uiso 1 1 calc R U . . .
C49 C 0.29427(14) 0.67307(6) 0.67416(10) 0.0192(3) Uani 1 1 d . . . . .
C50 C 0.25289(14) 0.61674(6) 0.68648(9) 0.0204(3) Uani 1 1 d . . . . .
C51 C 0.33808(16) 0.57698(7) 0.72002(11) 0.0278(4) Uani 1 1 d . . . . .
H51 H 0.4200 0.5858 0.7328 0.033 Uiso 1 1 calc R U . . .
C52 C 0.30551(17) 0.52460(7) 0.73515(12) 0.0322(4) Uani 1 1 d . . . . .
H52 H 0.3649 0.4977 0.7579 0.039 Uiso 1 1 calc R U . . .
C53 C 0.18672(17) 0.51148(7) 0.71720(10) 0.0294(4) Uani 1 1 d . . . . .
H53 H 0.1642 0.4760 0.7293 0.035 Uiso 1 1 calc R U . . .
C54 C 0.10039(16) 0.55034(7) 0.68145(10) 0.0278(3) Uani 1 1 d . . . . .
H54 H 0.0185 0.5412 0.6678 0.033 Uiso 1 1 calc R U . . .
C55 C 0.13342(15) 0.60267(7) 0.66551(10) 0.0237(3) Uani 1 1 d . . . . .
H55 H 0.0739 0.6290 0.6401 0.028 Uiso 1 1 calc R U . . .
H49 H 0.3700(18) 0.6799(8) 0.7142(12) 0.026(5) Uiso 1 1 d . . . . .
C56 C 0.4623(14) 0.5392(8) 0.9434(10) 0.0331(14) Uani 0.5 1 d G U P A -1
H56 H 0.4421 0.5669 0.9017 0.040 Uiso 0.5 1 calc R U P A -1
C57 C 0.3731(14) 0.5099(8) 0.9614(10) 0.0369(16) Uani 0.5 1 d G U P A -1
H57 H 0.2918 0.5174 0.9319 0.044 Uiso 0.5 1 calc R U P A -1
C58 C 0.4026(14) 0.4695(8) 1.0225(10) 0.0388(18) Uani 0.5 1 d G U P A -1
H58 H 0.3416 0.4494 1.0348 0.047 Uiso 0.5 1 calc R U P A -1
C59 C 0.5214(14) 0.4584(8) 1.0656(10) 0.041(2) Uani 0.5 1 d G U P A -1
H59 H 0.5416 0.4308 1.1074 0.049 Uiso 0.5 1 calc R U P A -1
C60 C 0.6107(14) 0.4878(8) 1.0477(10) 0.0383(18) Uani 0.5 1 d G U P A -1
H60 H 0.6919 0.4802 1.0771 0.046 Uiso 0.5 1 calc R U P A -1
C61 C 0.5811(14) 0.5282(8) 0.9866(10) 0.0362(16) Uani 0.5 1 d G U P A -1
H61 H 0.6421 0.5483 0.9743 0.043 Uiso 0.5 1 calc R U P A -1


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

# MOLECULAR GEOMETRY

_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
N1 C1 1.4138(18) . ?
N1 P2 1.7426(13) . ?
N1 P1 1.7759(13) . ?
N2 C25 1.4133(18) . ?
N2 P2 1.7337(13) . ?
N2 P1 1.7401(12) . ?
O1 C49 1.4493(19) . ?
O1 P2 1.6715(11) . ?
P1 C49 1.9105(16) . ?
P1 P2 2.5071(5) . ?
C1 C2 1.414(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.494(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.497(2) . ?
C7 C12 1.407(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.503(2) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C14 1.508(3) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.505(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(2) . ?
C16 C21 1.411(2) . ?
C17 C18 1.396(2) . ?
C17 C22 1.499(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.389(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.503(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.413(2) . ?
C25 C26 1.414(2) . ?
C26 C27 1.393(2) . ?
C26 C31 1.494(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.492(2) . ?
C31 C36 1.402(2) . ?
C31 C32 1.408(2) . ?
C32 C33 1.393(2) . ?
C32 C37 1.509(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 C38 1.509(2) . ?
C35 C36 1.396(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.403(2) . ?
C40 C41 1.407(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.505(2) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 C47 1.514(2) . ?
C44 C45 1.395(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.506(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.500(2) . ?
C49 H49 0.95(2) . ?
C50 C51 1.386(2) . ?
C50 C55 1.389(2) . ?
C51 C52 1.386(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 P2 129.09(10) . . ?
C1 N1 P1 127.41(10) . . ?
P2 N1 P1 90.88(6) . . ?
C25 N2 P2 127.78(10) . . ?
C25 N2 P1 135.33(10) . . ?
P2 N2 P1 92.40(6) . . ?
C49 O1 P2 110.44(9) . . ?
N2 P1 N1 78.81(6) . . ?
N2 P1 C49 89.93(6) . . ?
N1 P1 C49 91.01(6) . . ?
N2 P1 P2 43.70(4) . . ?
N1 P1 P2 44.02(4) . . ?
C49 P1 P2 69.53(5) . . ?
O1 P2 N2 96.59(6) . . ?
O1 P2 N1 95.04(6) . . ?
N2 P2 N1 79.90(6) . . ?
O1 P2 P1 76.11(4) . . ?
N2 P2 P1 43.90(4) . . ?
N1 P2 P1 45.09(4) . . ?
N1 C1 C2 119.19(13) . . ?
N1 C1 C6 121.62(13) . . ?
C2 C1 C6 119.08(13) . . ?
C3 C2 C1 119.23(14) . . ?
C3 C2 C7 118.96(13) . . ?
C1 C2 C7 121.79(13) . . ?
C4 C3 C2 121.86(15) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.56(15) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.93(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.06(14) . . ?
C5 C6 C16 118.04(14) . . ?
C1 C6 C16 122.57(13) . . ?
C12 C7 C8 119.38(14) . . ?
C12 C7 C2 121.22(14) . . ?
C8 C7 C2 119.39(13) . . ?
C9 C8 C7 119.27(15) . . ?
C9 C8 C13 119.31(15) . . ?
C7 C8 C13 121.42(15) . . ?
C10 C9 C8 121.98(16) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 117.83(16) . . ?
C11 C10 C14 121.08(17) . . ?
C9 C10 C14 121.07(17) . . ?
C10 C11 C12 122.62(16) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 118.74(15) . . ?
C11 C12 C15 118.87(15) . . ?
C7 C12 C15 122.39(15) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.45(15) . . ?
C17 C16 C6 123.02(15) . . ?
C21 C16 C6 117.43(14) . . ?
C18 C17 C16 118.52(17) . . ?
C18 C17 C22 117.98(16) . . ?
C16 C17 C22 123.50(15) . . ?
C19 C18 C17 122.50(17) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 118.07(16) . . ?
C18 C19 C23 120.72(19) . . ?
C20 C19 C23 121.21(19) . . ?
C19 C20 C21 121.75(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.43(16) . . ?
C20 C21 C24 119.18(16) . . ?
C16 C21 C24 121.39(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 123.60(13) . . ?
N2 C25 C26 116.93(13) . . ?
C30 C25 C26 119.44(13) . . ?
C27 C26 C25 119.28(14) . . ?
C27 C26 C31 117.68(13) . . ?
C25 C26 C31 122.87(13) . . ?
C28 C27 C26 121.20(14) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.27(14) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.71(14) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 118.91(13) . . ?
C29 C30 C40 117.88(13) . . ?
C25 C30 C40 123.15(13) . . ?
C36 C31 C32 119.73(14) . . ?
C36 C31 C26 120.66(14) . . ?
C32 C31 C26 119.34(14) . . ?
C33 C32 C31 119.21(15) . . ?
C33 C32 C37 119.60(15) . . ?
C31 C32 C37 121.18(14) . . ?
C34 C33 C32 121.79(15) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.27(15) . . ?
C33 C34 C38 121.05(16) . . ?
C35 C34 C38 120.68(16) . . ?
C34 C35 C36 121.93(16) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.04(15) . . ?
C35 C36 C39 119.22(15) . . ?
C31 C36 C39 121.69(14) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.84(14) . . ?
C45 C40 C30 119.75(14) . . ?
C41 C40 C30 120.30(14) . . ?
C42 C41 C40 118.78(16) . . ?
C42 C41 C46 119.50(15) . . ?
C40 C41 C46 121.71(14) . . ?
C43 C42 C41 122.09(17) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.22(15) . . ?
C42 C43 C47 121.13(19) . . ?
C44 C43 C47 120.64(19) . . ?
C43 C44 C45 121.75(17) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 119.11(16) . . ?
C44 C45 C48 119.51(15) . . ?
C40 C45 C48 121.32(14) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 113.59(13) . . ?
O1 C49 P1 103.76(9) . . ?
C50 C49 P1 116.77(11) . . ?
O1 C49 H49 107.9(12) . . ?
C50 C49 H49 109.8(12) . . ?
P1 C49 H49 104.3(12) . . ?
C51 C50 C55 118.73(15) . . ?
C51 C50 C49 118.28(14) . . ?
C55 C50 C49 122.99(14) . . ?
C52 C51 C50 120.99(16) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 119.96(17) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 119.71(15) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 120.12(16) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.42(16) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 H56 120.0 . . ?
C61 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?

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
C25 N2 P1 N1 -172.49(15) . . . . ?
P2 N2 P1 N1 31.36(6) . . . . ?
C25 N2 P1 C49 96.47(15) . . . . ?
P2 N2 P1 C49 -59.68(7) . . . . ?
C25 N2 P1 P2 156.14(18) . . . . ?
C1 N1 P1 N2 -174.83(13) . . . . ?
P2 N1 P1 N2 -31.16(6) . . . . ?
C1 N1 P1 C49 -85.10(13) . . . . ?
P2 N1 P1 C49 58.57(6) . . . . ?
C1 N1 P1 P2 -143.67(15) . . . . ?
C49 O1 P2 N2 -35.92(10) . . . . ?
C49 O1 P2 N1 44.46(10) . . . . ?
C49 O1 P2 P1 3.21(8) . . . . ?
C25 N2 P2 O1 -96.86(13) . . . . ?
P1 N2 P2 O1 62.06(6) . . . . ?
C25 N2 P2 N1 169.18(13) . . . . ?
P1 N2 P2 N1 -31.91(6) . . . . ?
C25 N2 P2 P1 -158.92(15) . . . . ?
C1 N1 P2 O1 78.03(13) . . . . ?
P1 N1 P2 O1 -64.65(6) . . . . ?
C1 N1 P2 N2 173.85(13) . . . . ?
P1 N1 P2 N2 31.16(6) . . . . ?
C1 N1 P2 P1 142.68(15) . . . . ?
P2 N1 C1 C2 -166.86(11) . . . . ?
P1 N1 C1 C2 -36.60(19) . . . . ?
P2 N1 C1 C6 17.0(2) . . . . ?
P1 N1 C1 C6 147.22(12) . . . . ?
N1 C1 C2 C3 178.15(14) . . . . ?
C6 C1 C2 C3 -5.6(2) . . . . ?
N1 C1 C2 C7 -3.7(2) . . . . ?
C6 C1 C2 C7 172.57(13) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C7 C2 C3 C4 -176.37(15) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C16 172.20(16) . . . . ?
N1 C1 C6 C5 -178.46(14) . . . . ?
C2 C1 C6 C5 5.4(2) . . . . ?
N1 C1 C6 C16 8.3(2) . . . . ?
C2 C1 C6 C16 -167.93(14) . . . . ?
C3 C2 C7 C12 -66.7(2) . . . . ?
C1 C2 C7 C12 115.12(16) . . . . ?
C3 C2 C7 C8 112.18(17) . . . . ?
C1 C2 C7 C8 -65.97(19) . . . . ?
C12 C7 C8 C9 -4.5(2) . . . . ?
C2 C7 C8 C9 176.61(13) . . . . ?
C12 C7 C8 C13 174.54(14) . . . . ?
C2 C7 C8 C13 -4.4(2) . . . . ?
C7 C8 C9 C10 1.3(2) . . . . ?
C13 C8 C9 C10 -177.76(15) . . . . ?
C8 C9 C10 C11 2.0(2) . . . . ?
C8 C9 C10 C14 -179.56(16) . . . . ?
C9 C10 C11 C12 -2.2(3) . . . . ?
C14 C10 C11 C12 179.41(16) . . . . ?
C10 C11 C12 C7 -1.0(2) . . . . ?
C10 C11 C12 C15 178.66(16) . . . . ?
C8 C7 C12 C11 4.3(2) . . . . ?
C2 C7 C12 C11 -176.78(14) . . . . ?
C8 C7 C12 C15 -175.31(14) . . . . ?
C2 C7 C12 C15 3.6(2) . . . . ?
C5 C6 C16 C17 79.1(2) . . . . ?
C1 C6 C16 C17 -107.52(18) . . . . ?
C5 C6 C16 C21 -97.15(18) . . . . ?
C1 C6 C16 C21 76.20(19) . . . . ?
C21 C16 C17 C18 -5.5(2) . . . . ?
C6 C16 C17 C18 178.28(14) . . . . ?
C21 C16 C17 C22 174.96(15) . . . . ?
C6 C16 C17 C22 -1.3(2) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C22 C17 C18 C19 -178.55(16) . . . . ?
C17 C18 C19 C20 2.8(3) . . . . ?
C17 C18 C19 C23 -177.64(17) . . . . ?
C18 C19 C20 C21 -3.8(3) . . . . ?
C23 C19 C20 C21 176.58(17) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C19 C20 C21 C24 -178.72(16) . . . . ?
C17 C16 C21 C20 4.5(2) . . . . ?
C6 C16 C21 C20 -179.05(14) . . . . ?
C17 C16 C21 C24 -176.56(15) . . . . ?
C6 C16 C21 C24 -0.1(2) . . . . ?
P2 N2 C25 C30 126.61(14) . . . . ?
P1 N2 C25 C30 -22.6(2) . . . . ?
P2 N2 C25 C26 -55.46(18) . . . . ?
P1 N2 C25 C26 155.29(12) . . . . ?
N2 C25 C26 C27 177.43(14) . . . . ?
C30 C25 C26 C27 -4.6(2) . . . . ?
N2 C25 C26 C31 -7.3(2) . . . . ?
C30 C25 C26 C31 170.67(14) . . . . ?
C25 C26 C27 C28 1.4(2) . . . . ?
C31 C26 C27 C28 -174.11(15) . . . . ?
C26 C27 C28 C29 2.1(3) . . . . ?
C27 C28 C29 C30 -2.4(3) . . . . ?
C28 C29 C30 C25 -0.8(2) . . . . ?
C28 C29 C30 C40 176.45(15) . . . . ?
N2 C25 C30 C29 -177.87(14) . . . . ?
C26 C25 C30 C29 4.3(2) . . . . ?
N2 C25 C30 C40 5.1(2) . . . . ?
C26 C25 C30 C40 -172.80(14) . . . . ?
C27 C26 C31 C36 -69.3(2) . . . . ?
C25 C26 C31 C36 115.35(17) . . . . ?
C27 C26 C31 C32 104.68(17) . . . . ?
C25 C26 C31 C32 -70.6(2) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
C26 C31 C32 C33 -174.27(14) . . . . ?
C36 C31 C32 C37 178.32(14) . . . . ?
C26 C31 C32 C37 4.2(2) . . . . ?
C31 C32 C33 C34 1.7(2) . . . . ?
C37 C32 C33 C34 -176.88(16) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C32 C33 C34 C38 178.91(16) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C38 C34 C35 C36 179.60(17) . . . . ?
C34 C35 C36 C31 1.3(2) . . . . ?
C34 C35 C36 C39 -176.08(16) . . . . ?
C32 C31 C36 C35 -1.2(2) . . . . ?
C26 C31 C36 C35 172.78(14) . . . . ?
C32 C31 C36 C39 176.06(15) . . . . ?
C26 C31 C36 C39 -9.9(2) . . . . ?
C29 C30 C40 C45 -103.81(17) . . . . ?
C25 C30 C40 C45 73.3(2) . . . . ?
C29 C30 C40 C41 72.26(19) . . . . ?
C25 C30 C40 C41 -110.66(17) . . . . ?
C45 C40 C41 C42 -3.5(2) . . . . ?
C30 C40 C41 C42 -179.52(14) . . . . ?
C45 C40 C41 C46 177.25(15) . . . . ?
C30 C40 C41 C46 1.2(2) . . . . ?
C40 C41 C42 C43 -0.8(2) . . . . ?
C46 C41 C42 C43 178.53(16) . . . . ?
C41 C42 C43 C44 3.5(3) . . . . ?
C41 C42 C43 C47 -175.00(17) . . . . ?
C42 C43 C44 C45 -2.0(3) . . . . ?
C47 C43 C44 C45 176.48(17) . . . . ?
C43 C44 C45 C40 -2.1(2) . . . . ?
C43 C44 C45 C48 175.04(15) . . . . ?
C41 C40 C45 C44 4.9(2) . . . . ?
C30 C40 C45 C44 -179.06(14) . . . . ?
C41 C40 C45 C48 -172.24(14) . . . . ?
C30 C40 C45 C48 3.8(2) . . . . ?
P2 O1 C49 C50 -132.01(11) . . . . ?
P2 O1 C49 P1 -4.21(11) . . . . ?
O1 C49 C50 C51 -149.43(14) . . . . ?
P1 C49 C50 C51 89.84(16) . . . . ?
O1 C49 C50 C55 30.8(2) . . . . ?
P1 C49 C50 C55 -89.89(17) . . . . ?
C55 C50 C51 C52 -2.1(3) . . . . ?
C49 C50 C51 C52 178.11(16) . . . . ?
C50 C51 C52 C53 -0.4(3) . . . . ?
C51 C52 C53 C54 2.2(3) . . . . ?
C52 C53 C54 C55 -1.5(3) . . . . ?
C51 C50 C55 C54 2.8(2) . . . . ?
C49 C50 C55 C54 -177.42(15) . . . . ?
C53 C54 C55 C50 -1.1(3) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_is_jrb23
_database_code_depnum_ccdc_archive 'CCDC 2125927'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H55 Cl N2 O P2'
_chemical_formula_sum            'C55 H55 Cl N2 O P2'
_chemical_formula_weight         857.40

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'
Cl Cl 0.1484 0.1585 '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'

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

# CRYSTAL DATA

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

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

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

_cell_length_a                   12.060(3)
_cell_length_b                   24.498(6)
_cell_length_c                   16.669(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.821(5)
_cell_angle_gamma                90
_cell_volume                     4603(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            91246
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13415
_reflns_number_gt                9680
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+1.1376P] 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         13415
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1 Cl 0.59078(4) 0.44778(2) 0.89129(3) 0.03296(11) Uani 1 1 d . . . . .
P1 P 0.38469(4) 0.75179(2) 0.72873(3) 0.01888(9) Uani 1 1 d . . . . .
P2 P 0.22501(3) 0.68138(2) 0.70459(2) 0.01724(9) Uani 1 1 d . . . . .
O1 O 0.43957(9) 0.70954(5) 0.81243(7) 0.0213(2) Uani 1 1 d . . . . .
N1 N 0.23907(11) 0.75110(5) 0.72565(8) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.32552(11) 0.70030(5) 0.65321(8) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.18321(13) 0.79017(6) 0.76137(9) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.12015(13) 0.77651(6) 0.81564(10) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.06991(14) 0.81794(7) 0.84905(10) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.0272 0.8087 0.8853 0.026 Uiso 1 1 calc R U . . .
C4 C 0.08118(15) 0.87218(7) 0.83043(11) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.0494 0.9001 0.8554 0.029 Uiso 1 1 calc R U . . .
C5 C 0.13934(14) 0.88529(7) 0.77488(10) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.1463 0.9225 0.7615 0.026 Uiso 1 1 calc R U . . .
C6 C 0.18777(13) 0.84521(6) 0.73822(10) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.10061(14) 0.71883(6) 0.83529(10) 0.0194(3) Uani 1 1 d . . . . .
C8 C 0.01767(14) 0.68660(7) 0.77267(11) 0.0230(3) Uani 1 1 d . . . . .
C9 C 0.00590(16) 0.63180(7) 0.79038(13) 0.0299(4) Uani 1 1 d . . . . .
H9 H -0.0486 0.6097 0.7475 0.036 Uiso 1 1 calc R U . . .
C10 C 0.07156(17) 0.60871(7) 0.86882(14) 0.0330(4) Uani 1 1 d . . . . .
C11 C 0.14657(17) 0.64237(7) 0.93231(12) 0.0298(4) Uani 1 1 d . . . . .
H11 H 0.1883 0.6275 0.9874 0.036 Uiso 1 1 calc R U . . .
C12 C 0.16218(15) 0.69700(7) 0.91742(10) 0.0235(3) Uani 1 1 d . . . . .
C13 C -0.05954(15) 0.71014(8) 0.68772(11) 0.0278(4) Uani 1 1 d . . . . .
H13A H -0.0174 0.7084 0.6472 0.042 Uiso 1 1 calc R U . . .
H13B H -0.0782 0.7482 0.6956 0.042 Uiso 1 1 calc R U . . .
H13C H -0.1332 0.6891 0.6651 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0663(2) 0.54817(8) 0.88276(18) 0.0502(6) Uani 1 1 d . . . . .
H14A H -0.0163 0.5358 0.8586 0.075 Uiso 1 1 calc R U . . .
H14B H 0.0982 0.5403 0.9444 0.075 Uiso 1 1 calc R U . . .
H14C H 0.1134 0.5290 0.8543 0.075 Uiso 1 1 calc R U . . .
C15 C 0.24618(16) 0.73149(8) 0.98738(11) 0.0302(4) Uani 1 1 d . . . . .
H15A H 0.3055 0.7478 0.9670 0.045 Uiso 1 1 calc R U . . .
H15B H 0.2860 0.7087 1.0377 0.045 Uiso 1 1 calc R U . . .
H15C H 0.2018 0.7605 1.0031 0.045 Uiso 1 1 calc R U . . .
C16 C 0.23308(14) 0.86275(6) 0.66934(10) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.33846(14) 0.89261(6) 0.68847(10) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.36971(15) 0.91268(7) 0.62127(11) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.4416 0.9326 0.6344 0.028 Uiso 1 1 calc R U . . .
C19 C 0.29960(15) 0.90466(7) 0.53593(11) 0.0248(3) Uani 1 1 d . . . . .
C20 C 0.19578(15) 0.87464(7) 0.51805(10) 0.0252(3) Uani 1 1 d . . . . .
H20 H 0.1471 0.8684 0.4599 0.030 Uiso 1 1 calc R U . . .
C21 C 0.16120(14) 0.85350(7) 0.58295(10) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.42129(15) 0.90155(7) 0.77962(11) 0.0273(4) Uani 1 1 d . . . . .
H22A H 0.4686 0.8685 0.8007 0.041 Uiso 1 1 calc R U . . .
H22B H 0.3749 0.9097 0.8160 0.041 Uiso 1 1 calc R U . . .
H22C H 0.4742 0.9323 0.7814 0.041 Uiso 1 1 calc R U . . .
C23 C 0.33616(18) 0.92705(8) 0.46489(12) 0.0338(4) Uani 1 1 d . . . . .
H23A H 0.3154 0.9008 0.4174 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4220 0.9333 0.4866 0.051 Uiso 1 1 calc R U . . .
H23C H 0.2948 0.9616 0.4444 0.051 Uiso 1 1 calc R U . . .
C24 C 0.04747(15) 0.82129(7) 0.55995(11) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.0037 0.8240 0.4981 0.040 Uiso 1 1 calc R U . . .
H24B H -0.0011 0.8360 0.5911 0.040 Uiso 1 1 calc R U . . .
H24C H 0.0660 0.7829 0.5757 0.040 Uiso 1 1 calc R U . . .
C25 C 0.38267(14) 0.66604(7) 0.61144(10) 0.0200(3) Uani 1 1 d . . . . .
C26 C 0.49847(15) 0.67788(7) 0.61252(10) 0.0231(3) Uani 1 1 d . . . . .
C27 C 0.55144(17) 0.64165(8) 0.57262(12) 0.0312(4) Uani 1 1 d . . . . .
H27 H 0.6296 0.6490 0.5744 0.037 Uiso 1 1 calc R U . . .
C28 C 0.49417(19) 0.59560(8) 0.53077(13) 0.0359(4) Uani 1 1 d . . . . .
H28 H 0.5333 0.5708 0.5059 0.043 Uiso 1 1 calc R U . . .
C29 C 0.37856(18) 0.58595(8) 0.52553(12) 0.0316(4) Uani 1 1 d . . . . .
H29 H 0.3376 0.5550 0.4947 0.038 Uiso 1 1 calc R U . . .
C30 C 0.32086(15) 0.62063(7) 0.56443(10) 0.0230(3) Uani 1 1 d . . . . .
C31 C 0.56170(14) 0.73002(7) 0.64739(11) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.52735(15) 0.77744(7) 0.59675(11) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.58500(16) 0.82614(8) 0.62673(12) 0.0305(4) Uani 1 1 d . . . . .
H33 H 0.5616 0.8578 0.5919 0.037 Uiso 1 1 calc R U . . .
C34 C 0.67587(16) 0.83035(8) 0.70586(13) 0.0339(4) Uani 1 1 d . . . . .
C35 C 0.71204(16) 0.78298(8) 0.75338(12) 0.0326(4) Uani 1 1 d . . . . .
H35 H 0.7757 0.7849 0.8070 0.039 Uiso 1 1 calc R U . . .
C36 C 0.65876(15) 0.73280(8) 0.72569(11) 0.0278(4) Uani 1 1 d . . . . .
C37 C 0.42798(17) 0.77602(8) 0.51026(11) 0.0309(4) Uani 1 1 d . . . . .
H37A H 0.4390 0.8056 0.4742 0.046 Uiso 1 1 calc R U . . .
H37B H 0.3518 0.7807 0.5181 0.046 Uiso 1 1 calc R U . . .
H37C H 0.4288 0.7409 0.4824 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7344(2) 0.88436(10) 0.73891(17) 0.0499(6) Uani 1 1 d . . . . .
H38A H 0.8178 0.8830 0.7438 0.075 Uiso 1 1 calc R U . . .
H38B H 0.7298 0.8917 0.7954 0.075 Uiso 1 1 calc R U . . .
H38C H 0.6937 0.9135 0.6990 0.075 Uiso 1 1 calc R U . . .
C39 C 0.70708(16) 0.68388(9) 0.78188(12) 0.0346(4) Uani 1 1 d . . . . .
H39A H 0.6932 0.6510 0.7463 0.052 Uiso 1 1 calc R U . . .
H39B H 0.6671 0.6803 0.8235 0.052 Uiso 1 1 calc R U . . .
H39C H 0.7925 0.6886 0.8124 0.052 Uiso 1 1 calc R U . . .
C40 C 0.19427(15) 0.60959(7) 0.55358(10) 0.0231(3) Uani 1 1 d . . . . .
C41 C 0.16251(15) 0.56409(7) 0.59203(11) 0.0256(3) Uani 1 1 d . . . . .
C42 C 0.04421(16) 0.55673(8) 0.58353(12) 0.0303(4) Uani 1 1 d . . . . .
H42 H 0.0233 0.5260 0.6100 0.036 Uiso 1 1 calc R U . . .
C43 C -0.04374(16) 0.59287(8) 0.53758(11) 0.0314(4) Uani 1 1 d . . . . .
C44 C -0.01196(16) 0.63626(8) 0.49738(11) 0.0311(4) Uani 1 1 d . . . . .
H44 H -0.0719 0.6607 0.4643 0.037 Uiso 1 1 calc R U . . .
C45 C 0.10467(16) 0.64542(7) 0.50355(10) 0.0269(4) Uani 1 1 d . . . . .
C46 C 0.25191(17) 0.52300(7) 0.64496(12) 0.0306(4) Uani 1 1 d . . . . .
H46A H 0.2285 0.4863 0.6215 0.046 Uiso 1 1 calc R U . . .
H46B H 0.2550 0.5242 0.7045 0.046 Uiso 1 1 calc R U . . .
H46C H 0.3303 0.5317 0.6432 0.046 Uiso 1 1 calc R U . . .
C47 C -0.17027(17) 0.58475(10) 0.53274(14) 0.0441(5) Uani 1 1 d . . . . .
H47A H -0.2243 0.6034 0.4819 0.066 Uiso 1 1 calc R U . . .
H47B H -0.1797 0.5999 0.5844 0.066 Uiso 1 1 calc R U . . .
H47C H -0.1888 0.5457 0.5288 0.066 Uiso 1 1 calc R U . . .
C48 C 0.13312(18) 0.69267(8) 0.45666(12) 0.0343(4) Uani 1 1 d . . . . .
H48A H 0.1785 0.6796 0.4220 0.051 Uiso 1 1 calc R U . . .
H48B H 0.1802 0.7197 0.4983 0.051 Uiso 1 1 calc R U . . .
H48C H 0.0592 0.7096 0.4191 0.051 Uiso 1 1 calc R U . . .
C49 C 0.35348(14) 0.66736(6) 0.81003(10) 0.0199(3) Uani 1 1 d . . . . .
H49 H 0.3241 0.6748 0.8580 0.024 Uiso 1 1 calc R U . . .
C50 C 0.40815(14) 0.61136(7) 0.82417(10) 0.0198(3) Uani 1 1 d . . . . .
C51 C 0.49264(15) 0.59520(7) 0.78962(10) 0.0239(3) Uani 1 1 d . . . . .
H51 H 0.5133 0.6193 0.7525 0.029 Uiso 1 1 calc R U . . .
C52 C 0.54699(15) 0.54452(7) 0.80853(11) 0.0255(3) Uani 1 1 d . . . . .
H52 H 0.6055 0.5342 0.7855 0.031 Uiso 1 1 calc R U . . .
C53 C 0.51501(15) 0.50931(7) 0.86133(10) 0.0239(3) Uani 1 1 d . . . . .
C54 C 0.42691(15) 0.52288(7) 0.89278(11) 0.0264(4) Uani 1 1 d . . . . .
H54 H 0.4023 0.4975 0.9263 0.032 Uiso 1 1 calc R U . . .
C55 C 0.37489(15) 0.57421(7) 0.87459(11) 0.0246(3) Uani 1 1 d . . . . .
H55 H 0.3155 0.5841 0.8970 0.029 Uiso 1 1 calc R U . . .


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

# MOLECULAR GEOMETRY

_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
Cl1 C53 1.7412(17) . ?
P1 O1 1.6732(12) . ?
P1 N1 1.7387(14) . ?
P1 N2 1.7456(14) . ?
P1 P2 2.5091(7) . ?
P2 N1 1.7398(14) . ?
P2 N2 1.7765(14) . ?
P2 C49 1.9162(16) . ?
O1 C49 1.4553(19) . ?
N1 C1 1.4176(19) . ?
N2 C25 1.416(2) . ?
C1 C6 1.409(2) . ?
C1 C2 1.414(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.488(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.499(2) . ?
C7 C8 1.404(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.506(2) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C14 1.506(3) . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.504(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.410(2) . ?
C17 C18 1.392(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C23 1.506(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.509(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.411(2) . ?
C25 C26 1.420(2) . ?
C26 C27 1.393(2) . ?
C26 C31 1.495(2) . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.497(2) . ?
C31 C32 1.409(2) . ?
C31 C36 1.411(2) . ?
C32 C33 1.382(3) . ?
C32 C37 1.513(2) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C38 1.509(3) . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.405(2) . ?
C40 C45 1.412(2) . ?
C41 C42 1.394(3) . ?
C41 C46 1.509(2) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(3) . ?
C43 C47 1.512(3) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C48 1.503(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.504(2) . ?
C49 H49 1.0000 . ?
C50 C55 1.391(2) . ?
C50 C51 1.394(2) . ?
C51 C52 1.387(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(2) . ?
C54 C55 1.390(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 96.58(6) . . ?
O1 P1 N2 95.36(6) . . ?
N1 P1 N2 79.74(6) . . ?
O1 P1 P2 76.23(4) . . ?
N1 P1 P2 43.86(4) . . ?
N2 P1 P2 45.07(4) . . ?
N1 P2 N2 78.87(6) . . ?
N1 P2 C49 90.10(7) . . ?
N2 P2 C49 91.21(7) . . ?
N1 P2 P1 43.82(4) . . ?
N2 P2 P1 44.08(4) . . ?
C49 P2 P1 69.63(5) . . ?
C49 O1 P1 110.45(9) . . ?
C1 N1 P1 127.36(11) . . ?
C1 N1 P2 136.12(11) . . ?
P1 N1 P2 92.33(6) . . ?
C25 N2 P1 129.59(11) . . ?
C25 N2 P2 128.11(11) . . ?
P1 N2 P2 90.85(6) . . ?
C6 C1 C2 118.95(14) . . ?
C6 C1 N1 117.42(13) . . ?
C2 C1 N1 123.58(14) . . ?
C3 C2 C1 119.47(15) . . ?
C3 C2 C7 118.53(14) . . ?
C1 C2 C7 121.93(13) . . ?
C4 C3 C2 121.22(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.16(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.49(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.48(14) . . ?
C5 C6 C16 117.31(14) . . ?
C1 C6 C16 122.98(14) . . ?
C8 C7 C12 119.90(15) . . ?
C8 C7 C2 119.81(14) . . ?
C12 C7 C2 120.25(14) . . ?
C9 C8 C7 118.94(16) . . ?
C9 C8 C13 119.54(16) . . ?
C7 C8 C13 121.51(15) . . ?
C10 C9 C8 121.76(17) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.33(17) . . ?
C9 C10 C14 120.4(2) . . ?
C11 C10 C14 121.2(2) . . ?
C12 C11 C10 121.91(17) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C7 118.80(16) . . ?
C11 C12 C15 120.05(16) . . ?
C7 C12 C15 121.13(15) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.66(15) . . ?
C17 C16 C6 121.55(14) . . ?
C21 C16 C6 118.48(14) . . ?
C18 C17 C16 118.96(15) . . ?
C18 C17 C22 119.16(15) . . ?
C16 C17 C22 121.82(15) . . ?
C19 C18 C17 122.31(15) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 118.00(15) . . ?
C18 C19 C23 120.85(16) . . ?
C20 C19 C23 121.15(16) . . ?
C19 C20 C21 121.78(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.28(15) . . ?
C20 C21 C24 119.61(14) . . ?
C16 C21 C24 121.12(15) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 N2 119.13(14) . . ?
C30 C25 C26 119.40(14) . . ?
N2 C25 C26 121.40(15) . . ?
C27 C26 C25 118.66(16) . . ?
C27 C26 C31 118.23(15) . . ?
C25 C26 C31 122.87(14) . . ?
C28 C27 C26 122.13(18) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 118.95(17) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 121.57(18) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.06(16) . . ?
C29 C30 C40 119.31(16) . . ?
C25 C30 C40 121.62(14) . . ?
C32 C31 C36 119.00(17) . . ?
C32 C31 C26 118.08(15) . . ?
C36 C31 C26 122.78(15) . . ?
C33 C32 C31 119.49(17) . . ?
C33 C32 C37 119.40(16) . . ?
C31 C32 C37 121.12(16) . . ?
C32 C33 C34 122.28(18) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 117.60(18) . . ?
C35 C34 C38 120.97(19) . . ?
C33 C34 C38 121.44(19) . . ?
C34 C35 C36 122.51(18) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.95(17) . . ?
C35 C36 C39 117.85(17) . . ?
C31 C36 C39 123.19(17) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.16(16) . . ?
C41 C40 C30 121.33(15) . . ?
C45 C40 C30 119.51(16) . . ?
C42 C41 C40 119.41(16) . . ?
C42 C41 C46 117.75(17) . . ?
C40 C41 C46 122.81(16) . . ?
C43 C42 C41 121.90(18) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 118.04(17) . . ?
C44 C43 C47 121.60(18) . . ?
C42 C43 C47 120.36(19) . . ?
C43 C44 C45 122.39(17) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 118.99(17) . . ?
C44 C45 C48 119.82(16) . . ?
C40 C45 C48 121.18(17) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 112.00(13) . . ?
O1 C49 P2 103.55(10) . . ?
C50 C49 P2 118.27(11) . . ?
O1 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
P2 C49 H49 107.5 . . ?
C55 C50 C51 118.29(15) . . ?
C55 C50 C49 119.14(14) . . ?
C51 C50 C49 122.57(14) . . ?
C52 C51 C50 121.07(16) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 119.16(16) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.18(15) . . ?
C52 C53 Cl1 119.10(13) . . ?
C54 C53 Cl1 119.69(13) . . ?
C53 C54 C55 118.89(16) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C50 121.27(16) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?

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
N1 P1 O1 C49 36.20(11) . . . . ?
N2 P1 O1 C49 -44.06(10) . . . . ?
P2 P1 O1 C49 -2.94(9) . . . . ?
O1 P1 N1 C1 97.58(13) . . . . ?
N2 P1 N1 C1 -168.14(14) . . . . ?
P2 P1 N1 C1 159.81(16) . . . . ?
O1 P1 N1 P2 -62.23(6) . . . . ?
N2 P1 N1 P2 32.05(6) . . . . ?
N2 P2 N1 C1 171.79(16) . . . . ?
C49 P2 N1 C1 -97.00(15) . . . . ?
P1 P2 N1 C1 -156.68(18) . . . . ?
N2 P2 N1 P1 -31.53(6) . . . . ?
C49 P2 N1 P1 59.69(7) . . . . ?
O1 P1 N2 C25 -79.97(14) . . . . ?
N1 P1 N2 C25 -175.71(14) . . . . ?
P2 P1 N2 C25 -144.42(16) . . . . ?
O1 P1 N2 P2 64.45(6) . . . . ?
N1 P1 N2 P2 -31.29(6) . . . . ?
N1 P2 N2 C25 176.63(14) . . . . ?
C49 P2 N2 C25 86.76(13) . . . . ?
P1 P2 N2 C25 145.26(16) . . . . ?
N1 P2 N2 P1 31.37(6) . . . . ?
C49 P2 N2 P1 -58.50(7) . . . . ?
P1 N1 C1 C6 53.67(18) . . . . ?
P2 N1 C1 C6 -156.17(13) . . . . ?
P1 N1 C1 C2 -128.85(14) . . . . ?
P2 N1 C1 C2 21.3(2) . . . . ?
C6 C1 C2 C3 -3.7(2) . . . . ?
N1 C1 C2 C3 178.82(14) . . . . ?
C6 C1 C2 C7 173.38(14) . . . . ?
N1 C1 C2 C7 -4.1(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C7 C2 C3 C4 -177.55(15) . . . . ?
C2 C3 C4 C5 2.6(2) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C5 C6 C1 -3.4(2) . . . . ?
C4 C5 C6 C16 171.29(15) . . . . ?
C2 C1 C6 C5 5.5(2) . . . . ?
N1 C1 C6 C5 -176.86(14) . . . . ?
C2 C1 C6 C16 -168.79(14) . . . . ?
N1 C1 C6 C16 8.8(2) . . . . ?
C3 C2 C7 C8 103.09(18) . . . . ?
C1 C2 C7 C8 -74.05(19) . . . . ?
C3 C2 C7 C12 -74.81(19) . . . . ?
C1 C2 C7 C12 108.05(17) . . . . ?
C12 C7 C8 C9 -6.0(2) . . . . ?
C2 C7 C8 C9 176.08(14) . . . . ?
C12 C7 C8 C13 173.14(15) . . . . ?
C2 C7 C8 C13 -4.8(2) . . . . ?
C7 C8 C9 C10 1.7(2) . . . . ?
C13 C8 C9 C10 -177.46(16) . . . . ?
C8 C9 C10 C11 3.2(3) . . . . ?
C8 C9 C10 C14 -173.59(17) . . . . ?
C9 C10 C11 C12 -3.8(3) . . . . ?
C14 C10 C11 C12 172.89(17) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C10 C11 C12 C15 -178.67(16) . . . . ?
C8 C7 C12 C11 5.4(2) . . . . ?
C2 C7 C12 C11 -176.73(14) . . . . ?
C8 C7 C12 C15 -176.38(15) . . . . ?
C2 C7 C12 C15 1.5(2) . . . . ?
C5 C6 C16 C17 73.1(2) . . . . ?
C1 C6 C16 C17 -112.45(18) . . . . ?
C5 C6 C16 C21 -100.46(18) . . . . ?
C1 C6 C16 C21 74.0(2) . . . . ?
C21 C16 C17 C18 0.2(2) . . . . ?
C6 C16 C17 C18 -173.33(14) . . . . ?
C21 C16 C17 C22 -177.23(15) . . . . ?
C6 C16 C17 C22 9.3(2) . . . . ?
C16 C17 C18 C19 0.7(2) . . . . ?
C22 C17 C18 C19 178.14(16) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C17 C18 C19 C23 179.90(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C23 C19 C20 C21 179.70(16) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C19 C20 C21 C24 179.88(16) . . . . ?
C17 C16 C21 C20 -0.5(2) . . . . ?
C6 C16 C21 C20 173.15(15) . . . . ?
C17 C16 C21 C24 179.69(15) . . . . ?
C6 C16 C21 C24 -6.6(2) . . . . ?
P1 N2 C25 C30 168.52(12) . . . . ?
P2 N2 C25 C30 36.2(2) . . . . ?
P1 N2 C25 C26 -14.5(2) . . . . ?
P2 N2 C25 C26 -146.81(13) . . . . ?
C30 C25 C26 C27 -5.1(2) . . . . ?
N2 C25 C26 C27 177.93(15) . . . . ?
C30 C25 C26 C31 169.06(15) . . . . ?
N2 C25 C26 C31 -7.9(2) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C31 C26 C27 C28 -172.95(17) . . . . ?
C26 C27 C28 C29 2.3(3) . . . . ?
C27 C28 C29 C30 -2.5(3) . . . . ?
C28 C29 C30 C25 -1.1(3) . . . . ?
C28 C29 C30 C40 177.42(17) . . . . ?
N2 C25 C30 C29 -178.03(14) . . . . ?
C26 C25 C30 C29 4.9(2) . . . . ?
N2 C25 C30 C40 3.5(2) . . . . ?
C26 C25 C30 C40 -173.59(14) . . . . ?
C27 C26 C31 C32 97.67(19) . . . . ?
C25 C26 C31 C32 -76.5(2) . . . . ?
C27 C26 C31 C36 -78.0(2) . . . . ?
C25 C26 C31 C36 107.85(19) . . . . ?
C36 C31 C32 C33 -3.4(2) . . . . ?
C26 C31 C32 C33 -179.25(15) . . . . ?
C36 C31 C32 C37 176.88(15) . . . . ?
C26 C31 C32 C37 1.1(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C37 C32 C33 C34 179.26(16) . . . . ?
C32 C33 C34 C35 3.1(3) . . . . ?
C32 C33 C34 C38 -177.58(18) . . . . ?
C33 C34 C35 C36 -1.8(3) . . . . ?
C38 C34 C35 C36 178.80(18) . . . . ?
C34 C35 C36 C31 -2.0(3) . . . . ?
C34 C35 C36 C39 178.82(17) . . . . ?
C32 C31 C36 C35 4.6(2) . . . . ?
C26 C31 C36 C35 -179.81(15) . . . . ?
C32 C31 C36 C39 -176.25(16) . . . . ?
C26 C31 C36 C39 -0.6(2) . . . . ?
C29 C30 C40 C41 69.3(2) . . . . ?
C25 C30 C40 C41 -112.24(18) . . . . ?
C29 C30 C40 C45 -110.54(19) . . . . ?
C25 C30 C40 C45 68.0(2) . . . . ?
C45 C40 C41 C42 -3.1(2) . . . . ?
C30 C40 C41 C42 177.06(15) . . . . ?
C45 C40 C41 C46 178.65(15) . . . . ?
C30 C40 C41 C46 -1.1(2) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C46 C41 C42 C43 178.77(16) . . . . ?
C41 C42 C43 C44 2.0(3) . . . . ?
C41 C42 C43 C47 -177.57(17) . . . . ?
C42 C43 C44 C45 -1.8(3) . . . . ?
C47 C43 C44 C45 177.77(17) . . . . ?
C43 C44 C45 C40 -0.9(3) . . . . ?
C43 C44 C45 C48 178.65(16) . . . . ?
C41 C40 C45 C44 3.3(2) . . . . ?
C30 C40 C45 C44 -176.87(15) . . . . ?
C41 C40 C45 C48 -176.19(15) . . . . ?
C30 C40 C45 C48 3.6(2) . . . . ?
P1 O1 C49 C50 132.37(11) . . . . ?
P1 O1 C49 P2 3.85(11) . . . . ?
O1 C49 C50 C55 140.14(15) . . . . ?
P2 C49 C50 C55 -99.58(16) . . . . ?
O1 C49 C50 C51 -38.9(2) . . . . ?
P2 C49 C50 C51 81.35(18) . . . . ?
C55 C50 C51 C52 -3.4(2) . . . . ?
C49 C50 C51 C52 175.71(15) . . . . ?
C50 C51 C52 C53 1.1(3) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C51 C52 C53 Cl1 -175.39(13) . . . . ?
C52 C53 C54 C55 -3.7(3) . . . . ?
Cl1 C53 C54 C55 174.17(13) . . . . ?
C53 C54 C55 C50 1.3(3) . . . . ?
C51 C50 C55 C54 2.1(2) . . . . ?
C49 C50 C55 C54 -176.99(15) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_is_jrb19
_database_code_depnum_ccdc_archive 'CCDC 2125925'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H56 N2 O P2'
_chemical_formula_sum            'C51 H56 N2 O P2'
_chemical_formula_weight         774.91

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'

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

# CRYSTAL DATA

_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                   11.909(5)
_cell_length_b                   21.941(9)
_cell_length_c                   16.937(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.673(9)
_cell_angle_gamma                90
_cell_volume                     4193(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            97316
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13359
_reflns_number_gt                10208
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+1.5272P] 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         13359
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25730(3) 0.76358(2) 0.37104(2) 0.01894(8) Uani 1 1 d . . . . .
P2 P 0.40033(3) 0.68481(2) 0.35393(2) 0.01701(7) Uani 1 1 d . . . . .
O1 O 0.28991(9) 0.72338(5) 0.45821(6) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.24850(9) 0.70185(5) 0.30524(7) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.40080(9) 0.76402(5) 0.36362(7) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.15219(11) 0.66353(6) 0.26495(8) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.16845(12) 0.61406(6) 0.21605(9) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.07097(14) 0.57838(7) 0.17319(10) 0.0291(3) Uani 1 1 d . . . . .
H3 H 0.0823 0.5450 0.1408 0.035 Uiso 1 1 calc R U . . .
C4 C -0.04130(14) 0.59005(7) 0.17644(11) 0.0343(4) Uani 1 1 d . . . . .
H4 H -0.1064 0.5651 0.1469 0.041 Uiso 1 1 calc R U . . .
C5 C -0.05696(13) 0.63862(7) 0.22352(11) 0.0310(3) Uani 1 1 d . . . . .
H5 H -0.1341 0.6470 0.2259 0.037 Uiso 1 1 calc R U . . .
C6 C 0.03714(12) 0.67576(6) 0.26773(9) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.28618(12) 0.60001(6) 0.20701(8) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.33577(13) 0.64017(6) 0.16248(9) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.44708(14) 0.62720(7) 0.15655(9) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.4807 0.6544 0.1267 0.031 Uiso 1 1 calc R U . . .
C10 C 0.51072(13) 0.57567(7) 0.19299(9) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.45903(13) 0.53574(7) 0.23486(9) 0.0260(3) Uani 1 1 d . . . . .
H11 H 0.5010 0.5000 0.2594 0.031 Uiso 1 1 calc R U . . .
C12 C 0.34721(13) 0.54664(6) 0.24185(9) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.27079(16) 0.69620(7) 0.12103(10) 0.0318(3) Uani 1 1 d . . . . .
H13A H 0.3116 0.7139 0.0846 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2687 0.7260 0.1636 0.048 Uiso 1 1 calc R U . . .
H13C H 0.1896 0.6852 0.0878 0.048 Uiso 1 1 calc R U . . .
C14 C 0.63051(15) 0.56236(8) 0.18520(11) 0.0350(4) Uani 1 1 d . . . . .
H14A H 0.6210 0.5384 0.1346 0.052 Uiso 1 1 calc R U . . .
H14B H 0.6779 0.5392 0.2340 0.052 Uiso 1 1 calc R U . . .
H14C H 0.6708 0.6008 0.1819 0.052 Uiso 1 1 calc R U . . .
C15 C 0.29487(15) 0.50022(7) 0.28558(10) 0.0298(3) Uani 1 1 d . . . . .
H15A H 0.2409 0.4735 0.2442 0.045 Uiso 1 1 calc R U . . .
H15B H 0.2510 0.5212 0.3177 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3586 0.4758 0.3233 0.045 Uiso 1 1 calc R U . . .
C16 C 0.00797(11) 0.73056(6) 0.30962(9) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.00033(12) 0.72827(7) 0.39042(10) 0.0262(3) Uani 1 1 d . . . . .
C18 C -0.02782(13) 0.78138(7) 0.42526(10) 0.0288(3) Uani 1 1 d . . . . .
H18 H -0.0303 0.7803 0.4808 0.035 Uiso 1 1 calc R U . . .
C19 C -0.05232(13) 0.83559(7) 0.38113(11) 0.0287(3) Uani 1 1 d . . . . .
C20 C -0.04984(12) 0.83616(7) 0.29951(10) 0.0265(3) Uani 1 1 d . . . . .
H20 H -0.0700 0.8726 0.2679 0.032 Uiso 1 1 calc R U . . .
C21 C -0.01877(12) 0.78501(7) 0.26305(9) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.02510(14) 0.67080(8) 0.44197(11) 0.0336(4) Uani 1 1 d . . . . .
H22A H 0.0187 0.6355 0.4053 0.050 Uiso 1 1 calc R U . . .
H22B H -0.0326 0.6669 0.4720 0.050 Uiso 1 1 calc R U . . .
H22C H 0.1053 0.6727 0.4821 0.050 Uiso 1 1 calc R U . . .
C23 C -0.08068(18) 0.89288(8) 0.42016(13) 0.0416(4) Uani 1 1 d . . . . .
H23A H -0.0351 0.9270 0.4087 0.062 Uiso 1 1 calc R U . . .
H23B H -0.0598 0.8872 0.4805 0.062 Uiso 1 1 calc R U . . .
H23C H -0.1656 0.9017 0.3966 0.062 Uiso 1 1 calc R U . . .
C24 C -0.00949(14) 0.78860(7) 0.17666(10) 0.0286(3) Uani 1 1 d . . . . .
H24A H -0.0521 0.7542 0.1434 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0741 0.7869 0.1799 0.043 Uiso 1 1 calc R U . . .
H24C H -0.0444 0.8269 0.1504 0.043 Uiso 1 1 calc R U . . .
C25 C 0.49006(11) 0.80570(6) 0.40607(8) 0.0176(2) Uani 1 1 d . . . . .
C26 C 0.46254(12) 0.86840(6) 0.39519(9) 0.0202(2) Uani 1 1 d . . . . .
C27 C 0.54661(13) 0.91129(6) 0.43711(10) 0.0253(3) Uani 1 1 d . . . . .
H27 H 0.5269 0.9534 0.4311 0.030 Uiso 1 1 calc R U . . .
C28 C 0.65850(13) 0.89382(7) 0.48751(10) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.7146 0.9235 0.5166 0.034 Uiso 1 1 calc R U . . .
C29 C 0.68727(12) 0.83271(7) 0.49485(10) 0.0252(3) Uani 1 1 d . . . . .
H29 H 0.7644 0.8208 0.5285 0.030 Uiso 1 1 calc R U . . .
C30 C 0.60606(11) 0.78798(6) 0.45421(8) 0.0188(2) Uani 1 1 d . . . . .
C31 C 0.34822(12) 0.89107(6) 0.33513(9) 0.0208(3) Uani 1 1 d . . . . .
C32 C 0.33148(13) 0.88823(7) 0.24920(9) 0.0240(3) Uani 1 1 d . . . . .
C33 C 0.22738(13) 0.91185(7) 0.19348(10) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.2157 0.9097 0.1354 0.033 Uiso 1 1 calc R U . . .
C34 C 0.14059(13) 0.93834(7) 0.22063(10) 0.0273(3) Uani 1 1 d . . . . .
C35 C 0.15914(12) 0.94057(6) 0.30568(10) 0.0251(3) Uani 1 1 d . . . . .
H35 H 0.1001 0.9584 0.3250 0.030 Uiso 1 1 calc R U . . .
C36 C 0.26159(12) 0.91759(6) 0.36369(9) 0.0221(3) Uani 1 1 d . . . . .
C37 C 0.42344(14) 0.86062(8) 0.21651(10) 0.0312(3) Uani 1 1 d . . . . .
H37A H 0.4211 0.8161 0.2208 0.047 Uiso 1 1 calc R U . . .
H37B H 0.5021 0.8755 0.2494 0.047 Uiso 1 1 calc R U . . .
H37C H 0.4070 0.8723 0.1580 0.047 Uiso 1 1 calc R U . . .
C38 C 0.02904(15) 0.96410(9) 0.15932(11) 0.0380(4) Uani 1 1 d . . . . .
H38A H 0.0212 0.9493 0.1032 0.057 Uiso 1 1 calc R U . . .
H38B H 0.0333 1.0087 0.1602 0.057 Uiso 1 1 calc R U . . .
H38C H -0.0398 0.9510 0.1748 0.057 Uiso 1 1 calc R U . . .
C39 C 0.27535(14) 0.92034(7) 0.45509(10) 0.0296(3) Uani 1 1 d . . . . .
H39A H 0.2061 0.9405 0.4626 0.044 Uiso 1 1 calc R U . . .
H39B H 0.3470 0.9434 0.4845 0.044 Uiso 1 1 calc R U . . .
H39C H 0.2819 0.8789 0.4777 0.044 Uiso 1 1 calc R U . . .
C40 C 0.64960(11) 0.72391(6) 0.45839(8) 0.0184(2) Uani 1 1 d . . . . .
C41 C 0.67517(11) 0.68976(6) 0.53219(8) 0.0199(2) Uani 1 1 d . . . . .
C42 C 0.71888(12) 0.63070(7) 0.53357(9) 0.0226(3) Uani 1 1 d . . . . .
H42 H 0.7349 0.6073 0.5831 0.027 Uiso 1 1 calc R U . . .
C43 C 0.73974(12) 0.60517(6) 0.46448(9) 0.0230(3) Uani 1 1 d . . . . .
C44 C 0.71834(12) 0.64057(7) 0.39341(9) 0.0229(3) Uani 1 1 d . . . . .
H44 H 0.7341 0.6239 0.3463 0.027 Uiso 1 1 calc R U . . .
C45 C 0.67468(11) 0.69944(6) 0.38896(8) 0.0204(3) Uani 1 1 d . . . . .
C46 C 0.65812(13) 0.71571(7) 0.61023(9) 0.0265(3) Uani 1 1 d . . . . .
H46A H 0.5884 0.7424 0.5949 0.040 Uiso 1 1 calc R U . . .
H46B H 0.7284 0.7392 0.6411 0.040 Uiso 1 1 calc R U . . .
H46C H 0.6464 0.6824 0.6453 0.040 Uiso 1 1 calc R U . . .
C47 C 0.78608(15) 0.54137(7) 0.46549(11) 0.0332(3) Uani 1 1 d . . . . .
H47A H 0.7313 0.5177 0.4203 0.050 Uiso 1 1 calc R U . . .
H47B H 0.7931 0.5222 0.5191 0.050 Uiso 1 1 calc R U . . .
H47C H 0.8641 0.5426 0.4577 0.050 Uiso 1 1 calc R U . . .
C48 C 0.65692(13) 0.73582(7) 0.31033(9) 0.0269(3) Uani 1 1 d . . . . .
H48A H 0.7007 0.7166 0.2768 0.040 Uiso 1 1 calc R U . . .
H48B H 0.6862 0.7774 0.3249 0.040 Uiso 1 1 calc R U . . .
H48C H 0.5723 0.7371 0.2782 0.040 Uiso 1 1 calc R U . . .
C49 C 0.37221(12) 0.67479(6) 0.45741(9) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.4480 0.6816 0.5038 0.026 Uiso 1 1 calc R U . . .
C50 C 0.32410(13) 0.61252(7) 0.46760(10) 0.0259(3) Uani 1 1 d . . . . .
H50A H 0.2601 0.6013 0.4159 0.031 Uiso 1 1 calc R U . . .
H50B H 0.2902 0.6135 0.5139 0.031 Uiso 1 1 calc R U . . .
C51 C 0.42281(14) 0.56523(8) 0.48601(12) 0.0354(4) Uani 1 1 d . . . . .
H51A H 0.3900 0.5247 0.4896 0.053 Uiso 1 1 calc R U . . .
H51B H 0.4836 0.5750 0.5390 0.053 Uiso 1 1 calc R U . . .
H51C H 0.4583 0.5655 0.4412 0.053 Uiso 1 1 calc R U . . .


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

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6557(12) . ?
P1 N1 1.7358(13) . ?
P1 N2 1.7533(13) . ?
P1 P2 2.5078(8) . ?
P2 N2 1.7456(13) . ?
P2 N1 1.7704(13) . ?
P2 C49 1.8995(16) . ?
O1 C49 1.4512(17) . ?
N1 C1 1.4096(17) . ?
N2 C25 1.4120(17) . ?
C1 C6 1.4117(19) . ?
C1 C2 1.4157(19) . ?
C2 C3 1.396(2) . ?
C2 C7 1.491(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7 C12 1.4045(19) . ?
C7 C8 1.407(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.502(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 C14 1.503(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.507(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.411(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 C23 1.508(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.504(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.4124(19) . ?
C25 C30 1.4154(18) . ?
C26 C27 1.3918(19) . ?
C26 C31 1.4996(19) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3950(19) . ?
C29 H29 0.9500 . ?
C30 C40 1.4923(19) . ?
C31 C36 1.399(2) . ?
C31 C32 1.406(2) . ?
C32 C33 1.395(2) . ?
C32 C37 1.504(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(2) . ?
C34 C38 1.510(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.4045(19) . ?
C40 C45 1.4089(19) . ?
C41 C42 1.394(2) . ?
C41 C46 1.512(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(2) . ?
C43 C47 1.503(2) . ?
C44 C45 1.385(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.508(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.513(2) . ?
C49 H49 1.0000 . ?
C50 C51 1.523(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 96.06(6) . . ?
O1 P1 N2 96.38(5) . . ?
N1 P1 N2 79.52(5) . . ?
O1 P1 P2 76.22(4) . . ?
N1 P1 P2 44.89(4) . . ?
N2 P1 P2 44.09(4) . . ?
N2 P2 N1 78.79(5) . . ?
N2 P2 C49 91.41(6) . . ?
N1 P2 C49 89.93(6) . . ?
N2 P2 P1 44.34(4) . . ?
N1 P2 P1 43.79(4) . . ?
C49 P2 P1 69.28(4) . . ?
C49 O1 P1 110.44(8) . . ?
C1 N1 P1 130.44(9) . . ?
C1 N1 P2 130.61(9) . . ?
P1 N1 P2 91.32(5) . . ?
C25 N2 P2 132.22(9) . . ?
C25 N2 P1 124.00(9) . . ?
P2 N2 P1 91.57(5) . . ?
N1 C1 C6 121.23(12) . . ?
N1 C1 C2 119.86(12) . . ?
C6 C1 C2 118.77(12) . . ?
C3 C2 C1 119.18(13) . . ?
C3 C2 C7 118.92(13) . . ?
C1 C2 C7 121.88(12) . . ?
C4 C3 C2 122.04(15) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 118.60(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.88(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.53(14) . . ?
C5 C6 C16 117.19(13) . . ?
C1 C6 C16 123.03(12) . . ?
C12 C7 C8 119.86(13) . . ?
C12 C7 C2 120.43(12) . . ?
C8 C7 C2 119.71(12) . . ?
C9 C8 C7 118.95(13) . . ?
C9 C8 C13 119.62(13) . . ?
C7 C8 C13 121.43(14) . . ?
C8 C9 C10 122.07(14) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.15(14) . . ?
C11 C10 C14 120.72(15) . . ?
C9 C10 C14 121.11(14) . . ?
C10 C11 C12 121.77(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.14(13) . . ?
C11 C12 C15 118.83(13) . . ?
C7 C12 C15 122.02(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.20(14) . . ?
C17 C16 C6 122.22(13) . . ?
C21 C16 C6 117.49(14) . . ?
C18 C17 C16 118.87(14) . . ?
C18 C17 C22 118.85(15) . . ?
C16 C17 C22 122.25(14) . . ?
C19 C18 C17 121.78(15) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 118.40(14) . . ?
C18 C19 C23 121.15(16) . . ?
C20 C19 C23 120.45(15) . . ?
C21 C20 C19 121.90(14) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 118.73(14) . . ?
C20 C21 C24 120.26(13) . . ?
C16 C21 C24 120.97(13) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 117.32(11) . . ?
N2 C25 C30 123.52(12) . . ?
C26 C25 C30 119.05(12) . . ?
C27 C26 C25 119.55(12) . . ?
C27 C26 C31 118.06(12) . . ?
C25 C26 C31 122.26(12) . . ?
C28 C27 C26 121.30(13) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.09(13) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.75(13) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 119.06(13) . . ?
C29 C30 C40 117.63(12) . . ?
C25 C30 C40 123.12(12) . . ?
C36 C31 C32 120.04(13) . . ?
C36 C31 C26 120.89(13) . . ?
C32 C31 C26 118.98(12) . . ?
C33 C32 C31 118.99(13) . . ?
C33 C32 C37 119.65(14) . . ?
C31 C32 C37 121.37(13) . . ?
C34 C33 C32 121.78(15) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.14(13) . . ?
C33 C34 C38 120.94(15) . . ?
C35 C34 C38 120.92(15) . . ?
C34 C35 C36 122.16(14) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.89(14) . . ?
C35 C36 C39 119.56(13) . . ?
C31 C36 C39 121.53(13) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.73(13) . . ?
C41 C40 C30 121.19(12) . . ?
C45 C40 C30 118.86(12) . . ?
C42 C41 C40 118.97(13) . . ?
C42 C41 C46 119.31(13) . . ?
C40 C41 C46 121.71(13) . . ?
C43 C42 C41 121.80(13) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.22(13) . . ?
C44 C43 C47 119.79(14) . . ?
C42 C43 C47 121.99(14) . . ?
C45 C44 C43 122.09(13) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 119.08(13) . . ?
C44 C45 C48 119.05(13) . . ?
C40 C45 C48 121.87(13) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 112.38(11) . . ?
O1 C49 P2 104.05(9) . . ?
C50 C49 P2 113.26(10) . . ?
O1 C49 H49 109.0 . . ?
C50 C49 H49 109.0 . . ?
P2 C49 H49 109.0 . . ?
C49 C50 C51 110.05(12) . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
N1 P1 O1 C49 39.98(9) . . . . ?
N2 P1 O1 C49 -40.11(9) . . . . ?
P2 P1 O1 C49 -0.60(8) . . . . ?
O1 P1 N1 C1 87.55(12) . . . . ?
N2 P1 N1 C1 -177.06(13) . . . . ?
P2 P1 N1 C1 151.07(15) . . . . ?
O1 P1 N1 P2 -63.52(6) . . . . ?
N2 P1 N1 P2 31.87(5) . . . . ?
N2 P2 N1 C1 176.90(13) . . . . ?
C49 P2 N1 C1 -91.65(13) . . . . ?
P1 P2 N1 C1 -150.99(15) . . . . ?
N2 P2 N1 P1 -32.12(5) . . . . ?
C49 P2 N1 P1 59.33(6) . . . . ?
N1 P2 N2 C25 173.05(13) . . . . ?
C49 P2 N2 C25 83.41(13) . . . . ?
P1 P2 N2 C25 141.29(15) . . . . ?
N1 P2 N2 P1 31.76(5) . . . . ?
C49 P2 N2 P1 -57.88(6) . . . . ?
O1 P1 N2 C25 -83.41(11) . . . . ?
N1 P1 N2 C25 -178.42(11) . . . . ?
P2 P1 N2 C25 -146.04(13) . . . . ?
O1 P1 N2 P2 62.62(6) . . . . ?
N1 P1 N2 P2 -32.38(5) . . . . ?
P1 N1 C1 C6 6.60(19) . . . . ?
P2 N1 C1 C6 147.02(11) . . . . ?
P1 N1 C1 C2 -177.66(10) . . . . ?
P2 N1 C1 C2 -37.24(18) . . . . ?
N1 C1 C2 C3 -176.81(13) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
N1 C1 C2 C7 1.4(2) . . . . ?
C6 C1 C2 C7 177.24(12) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C7 C2 C3 C4 -177.79(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C16 174.09(15) . . . . ?
N1 C1 C6 C5 176.67(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
N1 C1 C6 C16 2.6(2) . . . . ?
C2 C1 C6 C16 -173.15(13) . . . . ?
C3 C2 C7 C12 -69.72(18) . . . . ?
C1 C2 C7 C12 112.07(16) . . . . ?
C3 C2 C7 C8 109.58(16) . . . . ?
C1 C2 C7 C8 -68.63(18) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C2 C7 C8 C9 178.29(13) . . . . ?
C12 C7 C8 C13 177.19(13) . . . . ?
C2 C7 C8 C13 -2.1(2) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C13 C8 C9 C10 -179.36(14) . . . . ?
C8 C9 C10 C11 1.4(2) . . . . ?
C8 C9 C10 C14 179.54(14) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C14 C10 C11 C12 -179.03(14) . . . . ?
C10 C11 C12 C7 -1.2(2) . . . . ?
C10 C11 C12 C15 177.88(14) . . . . ?
C8 C7 C12 C11 2.9(2) . . . . ?
C2 C7 C12 C11 -177.80(13) . . . . ?
C8 C7 C12 C15 -176.20(13) . . . . ?
C2 C7 C12 C15 3.1(2) . . . . ?
C5 C6 C16 C17 87.54(18) . . . . ?
C1 C6 C16 C17 -98.29(17) . . . . ?
C5 C6 C16 C21 -88.92(17) . . . . ?
C1 C6 C16 C21 85.25(17) . . . . ?
C21 C16 C17 C18 -3.4(2) . . . . ?
C6 C16 C17 C18 -179.75(13) . . . . ?
C21 C16 C17 C22 178.50(13) . . . . ?
C6 C16 C17 C22 2.1(2) . . . . ?
C16 C17 C18 C19 2.3(2) . . . . ?
C22 C17 C18 C19 -179.55(14) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C17 C18 C19 C23 -179.00(15) . . . . ?
C18 C19 C20 C21 -2.8(2) . . . . ?
C23 C19 C20 C21 176.98(15) . . . . ?
C19 C20 C21 C16 1.7(2) . . . . ?
C19 C20 C21 C24 -176.03(14) . . . . ?
C17 C16 C21 C20 1.5(2) . . . . ?
C6 C16 C21 C20 178.00(12) . . . . ?
C17 C16 C21 C24 179.17(13) . . . . ?
C6 C16 C21 C24 -4.30(19) . . . . ?
P2 N2 C25 C26 174.92(10) . . . . ?
P1 N2 C25 C26 -54.02(16) . . . . ?
P2 N2 C25 C30 -1.3(2) . . . . ?
P1 N2 C25 C30 129.80(12) . . . . ?
N2 C25 C26 C27 178.62(12) . . . . ?
C30 C25 C26 C27 -5.0(2) . . . . ?
N2 C25 C26 C31 -5.70(19) . . . . ?
C30 C25 C26 C31 170.65(12) . . . . ?
C25 C26 C27 C28 2.0(2) . . . . ?
C31 C26 C27 C28 -173.84(14) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C28 C29 C30 C25 -1.8(2) . . . . ?
C28 C29 C30 C40 173.36(14) . . . . ?
N2 C25 C30 C29 -178.98(13) . . . . ?
C26 C25 C30 C29 4.9(2) . . . . ?
N2 C25 C30 C40 6.1(2) . . . . ?
C26 C25 C30 C40 -169.97(12) . . . . ?
C27 C26 C31 C36 -73.94(18) . . . . ?
C25 C26 C31 C36 110.32(16) . . . . ?
C27 C26 C31 C32 102.76(16) . . . . ?
C25 C26 C31 C32 -72.98(18) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C26 C31 C32 C33 -177.12(13) . . . . ?
C36 C31 C32 C37 179.34(13) . . . . ?
C26 C31 C32 C37 2.6(2) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C37 C32 C33 C34 -179.29(14) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C32 C33 C34 C38 179.48(15) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C38 C34 C35 C36 -179.50(14) . . . . ?
C34 C35 C36 C31 -0.4(2) . . . . ?
C34 C35 C36 C39 -178.86(14) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
C26 C31 C36 C35 177.03(12) . . . . ?
C32 C31 C36 C39 178.79(13) . . . . ?
C26 C31 C36 C39 -4.5(2) . . . . ?
C29 C30 C40 C41 72.93(17) . . . . ?
C25 C30 C40 C41 -112.12(15) . . . . ?
C29 C30 C40 C45 -101.69(15) . . . . ?
C25 C30 C40 C45 73.26(17) . . . . ?
C45 C40 C41 C42 -3.58(19) . . . . ?
C30 C40 C41 C42 -178.16(12) . . . . ?
C45 C40 C41 C46 175.55(12) . . . . ?
C30 C40 C41 C46 0.97(19) . . . . ?
C40 C41 C42 C43 1.1(2) . . . . ?
C46 C41 C42 C43 -178.00(13) . . . . ?
C41 C42 C43 C44 1.4(2) . . . . ?
C41 C42 C43 C47 -179.58(13) . . . . ?
C42 C43 C44 C45 -1.5(2) . . . . ?
C47 C43 C44 C45 179.43(13) . . . . ?
C43 C44 C45 C40 -0.9(2) . . . . ?
C43 C44 C45 C48 178.27(13) . . . . ?
C41 C40 C45 C44 3.47(19) . . . . ?
C30 C40 C45 C44 178.17(12) . . . . ?
C41 C40 C45 C48 -175.68(12) . . . . ?
C30 C40 C45 C48 -0.98(19) . . . . ?
P1 O1 C49 C50 -122.12(11) . . . . ?
P1 O1 C49 P2 0.79(10) . . . . ?
N2 P2 C49 O1 38.74(9) . . . . ?
N1 P2 C49 O1 -40.05(9) . . . . ?
P1 P2 C49 O1 -0.52(7) . . . . ?
N2 P2 C49 C50 161.07(10) . . . . ?
N1 P2 C49 C50 82.29(10) . . . . ?
P1 P2 C49 C50 121.81(10) . . . . ?
O1 C49 C50 C51 -167.21(13) . . . . ?
P2 C49 C50 C51 75.22(14) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_is_jrb28
_database_code_depnum_ccdc_archive 'CCDC 2125928'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H65 K N2 O2 P2'
_chemical_formula_sum            'C59 H65 K N2 O2 P2'
_chemical_formula_weight         935.17

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'
K K 0.2009 0.2494 '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'

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

# CRYSTAL DATA

_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                   16.7499(16)
_cell_length_b                   17.1110(17)
_cell_length_c                   17.9527(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.172(2)
_cell_angle_gamma                90
_cell_volume                     5131.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

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

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            106650
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18574
_reflns_number_gt                13393
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+1.7569P] 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         18574
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
K1 K 0.82774(2) 0.37083(2) 0.68449(2) 0.01701(6) Uani 1 1 d . . . . .
P1 P 0.68381(2) 0.45807(2) 0.79189(2) 0.01475(7) Uani 1 1 d . . . . .
P2 P 0.76589(2) 0.56856(2) 0.69248(2) 0.01462(7) Uani 1 1 d . . . . .
O1 O 0.66602(6) 0.57349(6) 0.69316(6) 0.01714(19) Uani 1 1 d . . . . .
O2 O 0.70126(6) 0.36770(6) 0.76188(6) 0.0191(2) Uani 1 1 d . . . . .
N1 N 0.77124(7) 0.50417(7) 0.77382(6) 0.0139(2) Uani 1 1 d . . . . .
N2 N 0.78077(7) 0.50736(7) 0.62385(6) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.81989(8) 0.53579(8) 0.83686(7) 0.0144(2) Uani 1 1 d . . . . .
C2 C 0.78987(8) 0.58907(8) 0.88843(8) 0.0164(2) Uani 1 1 d . . . . .
C3 C 0.84271(9) 0.62223(9) 0.94362(8) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.8227 0.6590 0.9773 0.026 Uiso 1 1 calc R U . . .
C4 C 0.92313(9) 0.60322(10) 0.95068(9) 0.0254(3) Uani 1 1 d . . . . .
H4 H 0.9583 0.6278 0.9874 0.030 Uiso 1 1 calc R U . . .
C5 C 0.95143(9) 0.54763(9) 0.90314(9) 0.0228(3) Uani 1 1 d . . . . .
H5 H 1.0060 0.5323 0.9089 0.027 Uiso 1 1 calc R U . . .
C6 C 0.90105(8) 0.51373(8) 0.84685(8) 0.0168(2) Uani 1 1 d . . . . .
C7 C 0.70330(8) 0.60950(8) 0.89589(8) 0.0164(2) Uani 1 1 d . . . . .
C8 C 0.66783(9) 0.67625(8) 0.86247(8) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.59162(9) 0.69873(9) 0.88162(9) 0.0216(3) Uani 1 1 d . . . . .
H9 H 0.5678 0.7443 0.8593 0.026 Uiso 1 1 calc R U . . .
C10 C 0.54977(9) 0.65673(10) 0.93203(9) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.58585(9) 0.59048(9) 0.96467(9) 0.0231(3) Uani 1 1 d . . . . .
H11 H 0.5575 0.5605 0.9986 0.028 Uiso 1 1 calc R U . . .
C12 C 0.66234(9) 0.56718(8) 0.94884(8) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.70896(10) 0.72482(9) 0.80684(9) 0.0234(3) Uani 1 1 d . . . . .
H13A H 0.6912 0.7081 0.7561 0.035 Uiso 1 1 calc R U . . .
H13B H 0.7670 0.7180 0.8149 0.035 Uiso 1 1 calc R U . . .
H13C H 0.6954 0.7800 0.8132 0.035 Uiso 1 1 calc R U . . .
C14 C 0.46801(10) 0.68244(12) 0.95225(11) 0.0346(4) Uani 1 1 d . . . . .
H14A H 0.4344 0.6939 0.9066 0.052 Uiso 1 1 calc R U . . .
H14B H 0.4731 0.7295 0.9833 0.052 Uiso 1 1 calc R U . . .
H14C H 0.4433 0.6406 0.9800 0.052 Uiso 1 1 calc R U . . .
C15 C 0.70110(10) 0.49919(9) 0.99041(9) 0.0254(3) Uani 1 1 d . . . . .
H15A H 0.7215 0.4622 0.9547 0.038 Uiso 1 1 calc R U . . .
H15B H 0.6616 0.4730 1.0194 0.038 Uiso 1 1 calc R U . . .
H15C H 0.7455 0.5181 1.0242 0.038 Uiso 1 1 calc R U . . .
C16 C 0.93631(8) 0.44833(8) 0.80462(8) 0.0169(3) Uani 1 1 d . . . . .
C17 C 0.92749(8) 0.37132(9) 0.83048(8) 0.0189(3) Uani 1 1 d . . . . .
C18 C 0.96488(9) 0.30986(9) 0.79532(9) 0.0230(3) Uani 1 1 d . . . . .
H18 H 0.9612 0.2558 0.8160 0.028 Uiso 1 1 calc R U . . .
C19 C 1.01353(9) 0.32315(10) 0.73670(9) 0.0243(3) Uani 1 1 d . . . . .
C20 C 1.02188(9) 0.39942(10) 0.71240(9) 0.0232(3) Uani 1 1 d . . . . .
H20 H 1.0536 0.4094 0.6683 0.028 Uiso 1 1 calc R U . . .
C21 C 0.98425(8) 0.46265(9) 0.74505(8) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.87901(10) 0.35475(10) 0.89626(9) 0.0260(3) Uani 1 1 d . . . . .
H22A H 0.8241 0.3733 0.8853 0.039 Uiso 1 1 calc R U . . .
H22B H 0.9030 0.3818 0.9405 0.039 Uiso 1 1 calc R U . . .
H22C H 0.8785 0.2984 0.9057 0.039 Uiso 1 1 calc R U . . .
C23 C 1.05800(11) 0.25653(11) 0.70325(10) 0.0336(4) Uani 1 1 d . . . . .
H23A H 1.0203 0.2146 0.6884 0.050 Uiso 1 1 calc R U . . .
H23B H 1.0988 0.2366 0.7403 0.050 Uiso 1 1 calc R U . . .
H23C H 1.0838 0.2752 0.6593 0.050 Uiso 1 1 calc R U . . .
C24 C 0.99609(10) 0.54440(10) 0.71665(10) 0.0285(3) Uani 1 1 d . . . . .
H24A H 1.0233 0.5422 0.6702 0.043 Uiso 1 1 calc R U . . .
H24B H 1.0287 0.5743 0.7541 0.043 Uiso 1 1 calc R U . . .
H24C H 0.9439 0.5698 0.7071 0.043 Uiso 1 1 calc R U . . .
C25 C 0.78383(8) 0.53083(8) 0.55022(7) 0.0148(2) Uani 1 1 d . . . . .
C26 C 0.80243(8) 0.47236(8) 0.49677(7) 0.0163(2) Uani 1 1 d . . . . .
C27 C 0.80947(9) 0.49025(9) 0.42187(8) 0.0200(3) Uani 1 1 d . . . . .
H27 H 0.8231 0.4500 0.3886 0.024 Uiso 1 1 calc R U . . .
C28 C 0.79701(9) 0.56556(10) 0.39471(8) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.8027 0.5777 0.3437 0.026 Uiso 1 1 calc R U . . .
C29 C 0.77602(9) 0.62232(9) 0.44455(8) 0.0212(3) Uani 1 1 d . . . . .
H29 H 0.7666 0.6740 0.4266 0.025 Uiso 1 1 calc R U . . .
C30 C 0.76809(8) 0.60719(8) 0.52005(8) 0.0172(2) Uani 1 1 d . . . . .
C31 C 0.81191(9) 0.38892(8) 0.51959(7) 0.0170(3) Uani 1 1 d . . . . .
C32 C 0.74346(9) 0.34278(9) 0.52859(8) 0.0187(3) Uani 1 1 d . . . . .
C33 C 0.75285(9) 0.26543(9) 0.55224(8) 0.0213(3) Uani 1 1 d . . . . .
H33 H 0.7041 0.2336 0.5602 0.026 Uiso 1 1 calc R U . . .
C34 C 0.82833(10) 0.23183(9) 0.56693(8) 0.0222(3) Uani 1 1 d . . . . .
C35 C 0.89539(9) 0.27695(9) 0.55432(8) 0.0223(3) Uani 1 1 d . . . . .
H35 H 0.9498 0.2530 0.5618 0.027 Uiso 1 1 calc R U . . .
C36 C 0.88819(9) 0.35489(9) 0.53057(8) 0.0192(3) Uani 1 1 d . . . . .
C37 C 0.66087(9) 0.37663(9) 0.51278(9) 0.0239(3) Uani 1 1 d . . . . .
H37A H 0.6498 0.3830 0.4588 0.036 Uiso 1 1 calc R U . . .
H37B H 0.6579 0.4276 0.5373 0.036 Uiso 1 1 calc R U . . .
H37C H 0.6212 0.3413 0.5320 0.036 Uiso 1 1 calc R U . . .
C38 C 0.83690(12) 0.14909(10) 0.59554(10) 0.0309(4) Uani 1 1 d . . . . .
H38A H 0.8371 0.1130 0.5532 0.046 Uiso 1 1 calc R U . . .
H38B H 0.7919 0.1366 0.6254 0.046 Uiso 1 1 calc R U . . .
H38C H 0.8872 0.1440 0.6266 0.046 Uiso 1 1 calc R U . . .
C39 C 0.96198(9) 0.40230(11) 0.51893(9) 0.0272(3) Uani 1 1 d . . . . .
H39A H 0.9658 0.4113 0.4654 0.041 Uiso 1 1 calc R U . . .
H39B H 1.0095 0.3738 0.5392 0.041 Uiso 1 1 calc R U . . .
H39C H 0.9587 0.4526 0.5446 0.041 Uiso 1 1 calc R U . . .
C40 C 0.74187(9) 0.67627(8) 0.56345(8) 0.0199(3) Uani 1 1 d . . . . .
C41 C 0.65982(10) 0.69116(9) 0.56855(9) 0.0246(3) Uani 1 1 d . . . . .
C42 C 0.63663(12) 0.75963(10) 0.60316(9) 0.0329(4) Uani 1 1 d . . . . .
H42 H 0.5813 0.7691 0.6075 0.039 Uiso 1 1 calc R U . . .
C43 C 0.69190(14) 0.81413(10) 0.63144(9) 0.0359(4) Uani 1 1 d . . . . .
C44 C 0.77255(13) 0.79934(9) 0.62520(9) 0.0335(4) Uani 1 1 d . . . . .
H44 H 0.8111 0.8363 0.6444 0.040 Uiso 1 1 calc R U . . .
C45 C 0.79846(11) 0.73126(9) 0.59124(8) 0.0252(3) Uani 1 1 d . . . . .
C46 C 0.59707(10) 0.63555(11) 0.53604(10) 0.0305(4) Uani 1 1 d . . . . .
H46A H 0.5864 0.6463 0.4826 0.046 Uiso 1 1 calc R U . . .
H46B H 0.5477 0.6424 0.5614 0.046 Uiso 1 1 calc R U . . .
H46C H 0.6162 0.5817 0.5429 0.046 Uiso 1 1 calc R U . . .
C47 C 0.66467(18) 0.88757(12) 0.66892(12) 0.0521(6) Uani 1 1 d . . . . .
H47A H 0.6246 0.9144 0.6356 0.078 Uiso 1 1 calc R U . . .
H47B H 0.7107 0.9221 0.6800 0.078 Uiso 1 1 calc R U . . .
H47C H 0.6410 0.8738 0.7155 0.078 Uiso 1 1 calc R U . . .
C48 C 0.88607(11) 0.71732(11) 0.58410(10) 0.0331(4) Uani 1 1 d . . . . .
H48A H 0.8959 0.7113 0.5313 0.050 Uiso 1 1 calc R U . . .
H48B H 0.9027 0.6697 0.6113 0.050 Uiso 1 1 calc R U . . .
H48C H 0.9168 0.7619 0.6051 0.050 Uiso 1 1 calc R U . . .
C49 C 0.63053(8) 0.49809(8) 0.70392(8) 0.0167(2) Uani 1 1 d . . . . .
H49 H 0.6421 0.4635 0.6611 0.020 Uiso 1 1 calc R U . . .
C50 C 0.54135(8) 0.50695(8) 0.70563(8) 0.0181(3) Uani 1 1 d . . . . .
C51 C 0.49018(9) 0.47763(10) 0.64778(9) 0.0235(3) Uani 1 1 d . . . . .
H51 H 0.5117 0.4505 0.6076 0.028 Uiso 1 1 calc R U . . .
C52 C 0.40777(9) 0.48769(10) 0.64824(9) 0.0264(3) Uani 1 1 d . . . . .
H52 H 0.3732 0.4674 0.6086 0.032 Uiso 1 1 calc R U . . .
C53 C 0.37626(9) 0.52717(9) 0.70626(10) 0.0255(3) Uani 1 1 d . . . . .
H53 H 0.3200 0.5342 0.7065 0.031 Uiso 1 1 calc R U . . .
C54 C 0.42675(10) 0.55660(10) 0.76439(10) 0.0266(3) Uani 1 1 d . . . . .
H54 H 0.4050 0.5838 0.8044 0.032 Uiso 1 1 calc R U . . .
C55 C 0.50893(9) 0.54636(9) 0.76409(9) 0.0234(3) Uani 1 1 d . . . . .
H55 H 0.5432 0.5664 0.8041 0.028 Uiso 1 1 calc R U . . .
C56 C 0.65814(9) 0.29948(9) 0.78766(9) 0.0223(3) Uani 1 1 d . . . . .
C57 C 0.64677(13) 0.30270(12) 0.87070(10) 0.0392(4) Uani 1 1 d . . . . .
H57A H 0.6141 0.3483 0.8814 0.059 Uiso 1 1 calc R U . . .
H57B H 0.6991 0.3068 0.8986 0.059 Uiso 1 1 calc R U . . .
H57C H 0.6197 0.2550 0.8857 0.059 Uiso 1 1 calc R U . . .
C58 C 0.57761(12) 0.29518(12) 0.74321(13) 0.0425(5) Uani 1 1 d . . . . .
H58A H 0.5856 0.2975 0.6897 0.064 Uiso 1 1 calc R U . . .
H58B H 0.5442 0.3392 0.7568 0.064 Uiso 1 1 calc R U . . .
H58C H 0.5510 0.2460 0.7544 0.064 Uiso 1 1 calc R U . . .
C59 C 0.71086(13) 0.23090(10) 0.77024(13) 0.0411(5) Uani 1 1 d . . . . .
H59A H 0.7170 0.2291 0.7164 0.062 Uiso 1 1 calc R U . . .
H59B H 0.6861 0.1823 0.7859 0.062 Uiso 1 1 calc R U . . .
H59C H 0.7635 0.2370 0.7971 0.062 Uiso 1 1 calc R U . . .


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

# MOLECULAR GEOMETRY

_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
K1 O2 2.6173(11) . ?
K1 N2 2.6717(12) . ?
K1 C31 2.9691(14) . ?
K1 N1 2.9823(12) . ?
K1 C17 3.0039(15) . ?
K1 C36 3.0236(14) . ?
K1 C16 3.0243(14) . ?
K1 C32 3.0793(15) . ?
K1 C18 3.1078(15) . ?
K1 C35 3.1162(15) . ?
K1 C33 3.1670(15) . ?
K1 C21 3.1792(15) . ?
P1 O2 1.6702(11) . ?
P1 N1 1.7150(12) . ?
P1 C49 1.8853(14) . ?
P2 N2 1.6497(12) . ?
P2 O1 1.6758(11) . ?
P2 N1 1.8263(12) . ?
O1 C49 1.4395(17) . ?
O2 C56 1.4654(17) . ?
N1 C1 1.4504(17) . ?
N2 C25 1.3859(17) . ?
C1 C6 1.4098(19) . ?
C1 C2 1.4172(18) . ?
C2 C3 1.400(2) . ?
C2 C7 1.5070(19) . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.4969(19) . ?
C7 C8 1.402(2) . ?
C7 C12 1.412(2) . ?
C8 C9 1.400(2) . ?
C8 C13 1.504(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 C14 1.508(2) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.504(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.4047(19) . ?
C16 C17 1.409(2) . ?
C17 C18 1.398(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.396(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.386(2) . ?
C19 C23 1.510(2) . ?
C20 C21 1.402(2) . ?
C20 H20 1.0000 . ?
C21 C24 1.507(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4315(19) . ?
C25 C26 1.4361(19) . ?
C26 C27 1.3925(19) . ?
C26 C31 1.491(2) . ?
C27 C28 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(2) . ?
C29 H29 0.9500 . ?
C30 C40 1.499(2) . ?
C31 C36 1.405(2) . ?
C31 C32 1.411(2) . ?
C32 C33 1.395(2) . ?
C32 C37 1.508(2) . ?
C33 C34 1.396(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.395(2) . ?
C34 C38 1.509(2) . ?
C35 C36 1.403(2) . ?
C35 H35 1.0000 . ?
C36 C39 1.506(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.401(2) . ?
C40 C41 1.407(2) . ?
C41 C42 1.395(2) . ?
C41 C46 1.504(2) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(3) . ?
C43 C47 1.511(3) . ?
C44 C45 1.398(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.501(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.5040(19) . ?
C49 H49 1.0000 . ?
C50 C55 1.391(2) . ?
C50 C51 1.391(2) . ?
C51 C52 1.392(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C59 1.515(2) . ?
C56 C57 1.518(2) . ?
C56 C58 1.518(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 N2 90.48(3) . . ?
O2 K1 C31 120.96(4) . . ?
N2 K1 C31 60.02(4) . . ?
O2 K1 N1 55.21(3) . . ?
N2 K1 N1 56.95(3) . . ?
C31 K1 N1 116.59(4) . . ?
O2 K1 C17 87.55(4) . . ?
N2 K1 C17 118.80(4) . . ?
C31 K1 C17 150.84(4) . . ?
N1 K1 C17 72.95(4) . . ?
O2 K1 C36 145.20(4) . . ?
N2 K1 C36 79.32(4) . . ?
C31 K1 C36 27.10(4) . . ?
N1 K1 C36 134.50(4) . . ?
C17 K1 C36 126.56(4) . . ?
O2 K1 C16 95.65(4) . . ?
N2 K1 C16 92.93(4) . . ?
C31 K1 C16 132.13(4) . . ?
N1 K1 C16 58.60(3) . . ?
C17 K1 C16 27.02(4) . . ?
C36 K1 C16 117.86(4) . . ?
O2 K1 C32 98.28(4) . . ?
N2 K1 C32 70.36(4) . . ?
C31 K1 C32 26.90(4) . . ?
N1 K1 C32 117.75(4) . . ?
C17 K1 C32 169.29(4) . . ?
C36 K1 C32 46.93(4) . . ?
C16 K1 C32 158.23(4) . . ?
O2 K1 C18 104.03(4) . . ?
N2 K1 C18 137.43(4) . . ?
C31 K1 C18 132.97(4) . . ?
N1 K1 C18 99.28(4) . . ?
C17 K1 C18 26.37(4) . . ?
C36 K1 C18 105.89(4) . . ?
C16 K1 C18 46.57(4) . . ?
C32 K1 C18 142.96(4) . . ?
O2 K1 C35 137.74(4) . . ?
N2 K1 C35 104.92(4) . . ?
C31 K1 C35 46.92(4) . . ?
N1 K1 C35 160.83(4) . . ?
C17 K1 C35 116.50(4) . . ?
C36 K1 C35 26.36(4) . . ?
C16 K1 C35 121.89(4) . . ?
C32 K1 C35 53.54(4) . . ?
C18 K1 C35 90.86(4) . . ?
O2 K1 C33 95.43(4) . . ?
N2 K1 C33 95.95(4) . . ?
C31 K1 C33 46.38(4) . . ?
N1 K1 C33 135.64(4) . . ?
C17 K1 C33 145.14(4) . . ?
C36 K1 C33 53.43(4) . . ?
C16 K1 C33 165.73(4) . . ?
C32 K1 C33 25.77(4) . . ?
C18 K1 C33 121.52(4) . . ?
C35 K1 C33 44.77(4) . . ?
O2 K1 C21 120.51(4) . . ?
N2 K1 C21 85.31(4) . . ?
C31 K1 C21 107.52(4) . . ?
N1 K1 C21 73.98(4) . . ?
C17 K1 C21 46.20(4) . . ?
C36 K1 C21 91.98(4) . . ?
C16 K1 C21 26.02(4) . . ?
C32 K1 C21 134.42(4) . . ?
C18 K1 C21 52.72(4) . . ?
C35 K1 C21 100.10(4) . . ?
C33 K1 C21 144.05(4) . . ?
O2 P1 N1 101.12(5) . . ?
O2 P1 C49 98.58(6) . . ?
N1 P1 C49 91.90(6) . . ?
O2 P1 K1 44.69(4) . . ?
N1 P1 K1 57.59(4) . . ?
C49 P1 K1 89.80(4) . . ?
N2 P2 O1 104.03(6) . . ?
N2 P2 N1 102.30(6) . . ?
O1 P2 N1 90.89(5) . . ?
N2 P2 K1 45.84(4) . . ?
O1 P2 K1 110.07(4) . . ?
N1 P2 K1 57.25(4) . . ?
C49 O1 P2 112.21(8) . . ?
C56 O2 P1 122.27(9) . . ?
C56 O2 K1 128.36(8) . . ?
P1 O2 K1 108.65(5) . . ?
C1 N1 P1 117.58(9) . . ?
C1 N1 P2 113.02(9) . . ?
P1 N1 P2 115.84(6) . . ?
C1 N1 K1 121.52(8) . . ?
P1 N1 K1 93.36(5) . . ?
P2 N1 K1 91.76(4) . . ?
C25 N2 P2 123.13(10) . . ?
C25 N2 K1 127.72(9) . . ?
P2 N2 K1 107.86(6) . . ?
C6 C1 C2 118.29(12) . . ?
C6 C1 N1 118.76(11) . . ?
C2 C1 N1 122.94(12) . . ?
C3 C2 C1 119.15(13) . . ?
C3 C2 C7 113.95(12) . . ?
C1 C2 C7 126.63(12) . . ?
C4 C3 C2 122.08(14) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.70(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.07(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.51(13) . . ?
C5 C6 C16 115.95(12) . . ?
C1 C6 C16 123.24(12) . . ?
C8 C7 C12 119.63(13) . . ?
C8 C7 C2 122.11(13) . . ?
C12 C7 C2 117.30(12) . . ?
C9 C8 C7 118.97(13) . . ?
C9 C8 C13 118.76(13) . . ?
C7 C8 C13 122.27(13) . . ?
C10 C9 C8 122.12(14) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.17(14) . . ?
C9 C10 C14 121.17(15) . . ?
C11 C10 C14 120.65(15) . . ?
C12 C11 C10 121.67(14) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 119.37(14) . . ?
C11 C12 C15 119.43(14) . . ?
C7 C12 C15 121.16(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.57(13) . . ?
C21 C16 C6 121.58(13) . . ?
C17 C16 C6 118.54(12) . . ?
C21 C16 K1 83.16(9) . . ?
C17 C16 K1 75.68(8) . . ?
C6 C16 K1 116.74(9) . . ?
C18 C17 C16 119.59(13) . . ?
C18 C17 C22 119.78(14) . . ?
C16 C17 C22 120.62(13) . . ?
C18 C17 K1 80.97(9) . . ?
C16 C17 K1 77.29(8) . . ?
C22 C17 K1 112.69(10) . . ?
C19 C18 C17 121.55(15) . . ?
C19 C18 K1 84.69(9) . . ?
C17 C18 K1 72.66(8) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
K1 C18 H18 119.1 . . ?
C20 C19 C18 117.93(14) . . ?
C20 C19 C23 121.44(15) . . ?
C18 C19 C23 120.59(15) . . ?
C20 C19 K1 77.98(9) . . ?
C18 C19 K1 70.30(8) . . ?
C23 C19 K1 123.93(11) . . ?
C19 C20 C21 122.43(14) . . ?
C19 C20 K1 77.69(9) . . ?
C21 C20 K1 73.08(8) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
K1 C20 H20 118.7 . . ?
C20 C21 C16 118.88(14) . . ?
C20 C21 C24 120.05(13) . . ?
C16 C21 C24 121.07(13) . . ?
C20 C21 K1 81.97(9) . . ?
C16 C21 K1 70.82(8) . . ?
C24 C21 K1 117.94(10) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 127.36(12) . . ?
N2 C25 C26 117.40(12) . . ?
C30 C25 C26 115.21(12) . . ?
C27 C26 C25 121.99(13) . . ?
C27 C26 C31 117.46(12) . . ?
C25 C26 C31 120.51(12) . . ?
C28 C27 C26 121.47(14) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 117.61(13) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 123.00(14) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C25 120.59(13) . . ?
C29 C30 C40 114.25(13) . . ?
C25 C30 C40 125.16(12) . . ?
C36 C31 C32 119.36(13) . . ?
C36 C31 C26 120.87(13) . . ?
C32 C31 C26 119.74(13) . . ?
C36 C31 K1 78.61(8) . . ?
C32 C31 K1 80.90(8) . . ?
C26 C31 K1 111.95(8) . . ?
C33 C32 C31 119.41(14) . . ?
C33 C32 C37 120.22(13) . . ?
C31 C32 C37 120.37(13) . . ?
C33 C32 K1 80.63(9) . . ?
C31 C32 K1 72.19(8) . . ?
C37 C32 K1 117.71(9) . . ?
C32 C33 C34 121.90(14) . . ?
C32 C33 K1 73.60(8) . . ?
C34 C33 K1 77.83(8) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
K1 C33 H33 119.0 . . ?
C35 C34 C33 118.04(14) . . ?
C35 C34 C38 121.10(15) . . ?
C33 C34 C38 120.85(15) . . ?
C35 C34 K1 74.64(8) . . ?
C33 C34 K1 76.76(8) . . ?
C38 C34 K1 118.71(10) . . ?
C34 C35 C36 121.54(14) . . ?
C34 C35 K1 79.78(8) . . ?
C36 C35 K1 73.14(8) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
K1 C35 H35 119.2 . . ?
C35 C36 C31 119.59(14) . . ?
C35 C36 C39 120.08(14) . . ?
C31 C36 C39 120.31(14) . . ?
C35 C36 K1 80.51(8) . . ?
C31 C36 K1 74.29(8) . . ?
C39 C36 K1 114.28(10) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.58(14) . . ?
C45 C40 C30 119.89(14) . . ?
C41 C40 C30 120.07(13) . . ?
C42 C41 C40 119.09(16) . . ?
C42 C41 C46 119.67(16) . . ?
C40 C41 C46 121.23(14) . . ?
C43 C42 C41 121.93(18) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 118.48(16) . . ?
C42 C43 C47 120.5(2) . . ?
C44 C43 C47 121.0(2) . . ?
C43 C44 C45 121.48(17) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C40 119.42(17) . . ?
C44 C45 C48 120.39(16) . . ?
C40 C45 C48 120.19(15) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 109.44(11) . . ?
O1 C49 P1 105.25(9) . . ?
C50 C49 P1 115.46(10) . . ?
O1 C49 H49 108.8 . . ?
C50 C49 H49 108.8 . . ?
P1 C49 H49 108.8 . . ?
C55 C50 C51 119.01(14) . . ?
C55 C50 C49 120.48(13) . . ?
C51 C50 C49 120.49(13) . . ?
C50 C51 C52 120.56(15) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 119.97(15) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 119.98(15) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.07(15) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.40(14) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
O2 C56 C59 104.11(12) . . ?
O2 C56 C57 112.41(13) . . ?
C59 C56 C57 110.34(16) . . ?
O2 C56 C58 108.19(13) . . ?
C59 C56 C58 111.28(16) . . ?
C57 C56 C58 110.36(16) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 K1 85.09(9) . . ?
C56 C59 H59A 109.5 . . ?
K1 C59 H59A 59.2 . . ?
C56 C59 H59B 109.5 . . ?
K1 C59 H59B 164.6 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
K1 C59 H59C 68.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
N2 P2 O1 C49 58.14(10) . . . . ?
N1 P2 O1 C49 -44.77(9) . . . . ?
K1 P2 O1 C49 10.45(9) . . . . ?
N1 P1 O2 C56 158.22(11) . . . . ?
C49 P1 O2 C56 -108.12(11) . . . . ?
K1 P1 O2 C56 170.95(13) . . . . ?
N1 P1 O2 K1 -12.73(6) . . . . ?
C49 P1 O2 K1 80.93(6) . . . . ?
O2 P1 N1 C1 -117.84(10) . . . . ?
C49 P1 N1 C1 143.02(10) . . . . ?
K1 P1 N1 C1 -128.42(11) . . . . ?
O2 P1 N1 P2 104.16(7) . . . . ?
C49 P1 N1 P2 5.03(8) . . . . ?
K1 P1 N1 P2 93.59(6) . . . . ?
O2 P1 N1 K1 10.58(5) . . . . ?
C49 P1 N1 K1 -88.55(5) . . . . ?
N2 P2 N1 C1 134.43(9) . . . . ?
O1 P2 N1 C1 -121.00(9) . . . . ?
K1 P2 N1 C1 125.54(10) . . . . ?
N2 P2 N1 P1 -85.70(8) . . . . ?
O1 P2 N1 P1 18.87(7) . . . . ?
K1 P2 N1 P1 -94.59(7) . . . . ?
N2 P2 N1 K1 8.89(5) . . . . ?
O1 P2 N1 K1 113.46(4) . . . . ?
O1 P2 N2 C25 87.60(12) . . . . ?
N1 P2 N2 C25 -178.33(11) . . . . ?
K1 P2 N2 C25 -167.90(14) . . . . ?
O1 P2 N2 K1 -104.50(5) . . . . ?
N1 P2 N2 K1 -10.44(6) . . . . ?
P1 N1 C1 C6 126.19(11) . . . . ?
P2 N1 C1 C6 -94.68(13) . . . . ?
K1 N1 C1 C6 12.75(16) . . . . ?
P1 N1 C1 C2 -54.88(16) . . . . ?
P2 N1 C1 C2 84.24(14) . . . . ?
K1 N1 C1 C2 -168.33(10) . . . . ?
C6 C1 C2 C3 4.8(2) . . . . ?
N1 C1 C2 C3 -174.15(13) . . . . ?
C6 C1 C2 C7 -168.84(13) . . . . ?
N1 C1 C2 C7 12.2(2) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C7 C2 C3 C4 172.77(15) . . . . ?
C2 C3 C4 C5 -2.2(2) . . . . ?
C3 C4 C5 C6 2.9(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C16 -173.58(14) . . . . ?
C2 C1 C6 C5 -4.2(2) . . . . ?
N1 C1 C6 C5 174.79(13) . . . . ?
C2 C1 C6 C16 169.29(13) . . . . ?
N1 C1 C6 C16 -11.7(2) . . . . ?
C3 C2 C7 C8 88.75(17) . . . . ?
C1 C2 C7 C8 -97.34(18) . . . . ?
C3 C2 C7 C12 -79.96(17) . . . . ?
C1 C2 C7 C12 93.95(17) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C2 C7 C8 C9 -169.51(13) . . . . ?
C12 C7 C8 C13 178.76(13) . . . . ?
C2 C7 C8 C13 10.3(2) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C13 C8 C9 C10 179.58(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C8 C9 C10 C14 179.50(15) . . . . ?
C9 C10 C11 C12 1.2(2) . . . . ?
C14 C10 C11 C12 -177.74(15) . . . . ?
C10 C11 C12 C7 -2.9(2) . . . . ?
C10 C11 C12 C15 174.93(15) . . . . ?
C8 C7 C12 C11 2.7(2) . . . . ?
C2 C7 C12 C11 171.75(13) . . . . ?
C8 C7 C12 C15 -175.01(13) . . . . ?
C2 C7 C12 C15 -6.0(2) . . . . ?
C5 C6 C16 C21 -82.56(18) . . . . ?
C1 C6 C16 C21 103.70(17) . . . . ?
C5 C6 C16 C17 90.99(17) . . . . ?
C1 C6 C16 C17 -82.75(18) . . . . ?
C5 C6 C16 K1 178.63(10) . . . . ?
C1 C6 C16 K1 4.89(17) . . . . ?
C21 C16 C17 C18 -1.6(2) . . . . ?
C6 C16 C17 C18 -175.30(13) . . . . ?
K1 C16 C17 C18 71.75(13) . . . . ?
C21 C16 C17 C22 177.60(14) . . . . ?
C6 C16 C17 C22 3.9(2) . . . . ?
K1 C16 C17 C22 -109.03(13) . . . . ?
C21 C16 C17 K1 -73.37(12) . . . . ?
C6 C16 C17 K1 112.95(12) . . . . ?
C16 C17 C18 C19 2.5(2) . . . . ?
C22 C17 C18 C19 -176.75(15) . . . . ?
K1 C17 C18 C19 72.21(14) . . . . ?
C16 C17 C18 K1 -69.73(12) . . . . ?
C22 C17 C18 K1 111.04(13) . . . . ?
C17 C18 C19 C20 -2.0(2) . . . . ?
K1 C18 C19 C20 63.88(14) . . . . ?
C17 C18 C19 C23 175.60(15) . . . . ?
K1 C18 C19 C23 -118.49(14) . . . . ?
C17 C18 C19 K1 -65.90(13) . . . . ?
C18 C19 C20 C21 0.8(2) . . . . ?
C23 C19 C20 C21 -176.85(15) . . . . ?
K1 C19 C20 C21 60.56(14) . . . . ?
C18 C19 C20 K1 -59.80(13) . . . . ?
C23 C19 C20 K1 122.59(15) . . . . ?
C19 C20 C21 C16 0.0(2) . . . . ?
K1 C20 C21 C16 62.82(12) . . . . ?
C19 C20 C21 C24 179.50(15) . . . . ?
K1 C20 C21 C24 -117.71(14) . . . . ?
C19 C20 C21 K1 -62.79(14) . . . . ?
C17 C16 C21 C20 0.4(2) . . . . ?
C6 C16 C21 C20 173.88(13) . . . . ?
K1 C16 C21 C20 -68.85(13) . . . . ?
C17 C16 C21 C24 -179.07(14) . . . . ?
C6 C16 C21 C24 -5.6(2) . . . . ?
K1 C16 C21 C24 111.69(14) . . . . ?
C17 C16 C21 K1 69.24(12) . . . . ?
C6 C16 C21 K1 -117.28(13) . . . . ?
P2 N2 C25 C30 -6.1(2) . . . . ?
K1 N2 C25 C30 -171.45(10) . . . . ?
P2 N2 C25 C26 175.99(10) . . . . ?
K1 N2 C25 C26 10.60(17) . . . . ?
N2 C25 C26 C27 -177.94(13) . . . . ?
C30 C25 C26 C27 3.9(2) . . . . ?
N2 C25 C26 C31 4.39(19) . . . . ?
C30 C25 C26 C31 -173.82(12) . . . . ?
C25 C26 C27 C28 -1.5(2) . . . . ?
C31 C26 C27 C28 176.25(13) . . . . ?
C26 C27 C28 C29 -1.0(2) . . . . ?
C27 C28 C29 C30 0.9(2) . . . . ?
C28 C29 C30 C25 1.7(2) . . . . ?
C28 C29 C30 C40 -177.79(14) . . . . ?
N2 C25 C30 C29 178.08(13) . . . . ?
C26 C25 C30 C29 -3.92(19) . . . . ?
N2 C25 C30 C40 -2.5(2) . . . . ?
C26 C25 C30 C40 175.52(13) . . . . ?
C27 C26 C31 C36 78.63(17) . . . . ?
C25 C26 C31 C36 -103.59(16) . . . . ?
C27 C26 C31 C32 -99.82(16) . . . . ?
C25 C26 C31 C32 77.96(17) . . . . ?
C27 C26 C31 K1 168.23(10) . . . . ?
C25 C26 C31 K1 -13.99(15) . . . . ?
C36 C31 C32 C33 3.5(2) . . . . ?
C26 C31 C32 C33 -177.99(12) . . . . ?
K1 C31 C32 C33 -67.83(12) . . . . ?
C36 C31 C32 C37 -176.43(13) . . . . ?
C26 C31 C32 C37 2.0(2) . . . . ?
K1 C31 C32 C37 112.20(12) . . . . ?
C36 C31 C32 K1 71.37(12) . . . . ?
C26 C31 C32 K1 -110.16(12) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C37 C32 C33 C34 179.54(14) . . . . ?
K1 C32 C33 C34 -63.76(13) . . . . ?
C31 C32 C33 K1 63.34(12) . . . . ?
C37 C32 C33 K1 -116.70(13) . . . . ?
C32 C33 C34 C35 -2.6(2) . . . . ?
K1 C33 C34 C35 -64.30(12) . . . . ?
C32 C33 C34 C38 177.42(14) . . . . ?
K1 C33 C34 C38 115.74(14) . . . . ?
C32 C33 C34 K1 61.68(13) . . . . ?
C33 C34 C35 C36 2.6(2) . . . . ?
C38 C34 C35 C36 -177.43(14) . . . . ?
K1 C34 C35 C36 -62.84(13) . . . . ?
C33 C34 C35 K1 65.45(12) . . . . ?
C38 C34 C35 K1 -114.59(14) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
K1 C35 C36 C31 -65.75(12) . . . . ?
C34 C35 C36 C39 178.84(14) . . . . ?
K1 C35 C36 C39 112.64(13) . . . . ?
C34 C35 C36 K1 66.20(13) . . . . ?
C32 C31 C36 C35 -3.5(2) . . . . ?
C26 C31 C36 C35 178.00(13) . . . . ?
K1 C31 C36 C35 69.10(12) . . . . ?
C32 C31 C36 C39 178.07(13) . . . . ?
C26 C31 C36 C39 -0.4(2) . . . . ?
K1 C31 C36 C39 -109.29(13) . . . . ?
C32 C31 C36 K1 -72.64(12) . . . . ?
C26 C31 C36 K1 108.90(12) . . . . ?
C29 C30 C40 C45 -83.23(17) . . . . ?
C25 C30 C40 C45 97.30(17) . . . . ?
C29 C30 C40 C41 88.99(17) . . . . ?
C25 C30 C40 C41 -90.49(18) . . . . ?
C45 C40 C41 C42 -1.8(2) . . . . ?
C30 C40 C41 C42 -174.02(14) . . . . ?
C45 C40 C41 C46 176.95(14) . . . . ?
C30 C40 C41 C46 4.7(2) . . . . ?
C40 C41 C42 C43 1.2(2) . . . . ?
C46 C41 C42 C43 -177.51(15) . . . . ?
C41 C42 C43 C44 -0.4(2) . . . . ?
C41 C42 C43 C47 -179.74(16) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C47 C43 C44 C45 179.41(16) . . . . ?
C43 C44 C45 C40 -0.6(2) . . . . ?
C43 C44 C45 C48 179.00(15) . . . . ?
C41 C40 C45 C44 1.5(2) . . . . ?
C30 C40 C45 C44 173.73(13) . . . . ?
C41 C40 C45 C48 -178.13(14) . . . . ?
C30 C40 C45 C48 -5.9(2) . . . . ?
P2 O1 C49 C50 178.78(9) . . . . ?
P2 O1 C49 P1 54.12(10) . . . . ?
O2 P1 C49 O1 -134.08(9) . . . . ?
N1 P1 C49 O1 -32.53(9) . . . . ?
K1 P1 C49 O1 -90.09(8) . . . . ?
O2 P1 C49 C50 105.14(11) . . . . ?
N1 P1 C49 C50 -153.31(11) . . . . ?
K1 P1 C49 C50 149.12(10) . . . . ?
O1 C49 C50 C55 -67.24(17) . . . . ?
P1 C49 C50 C55 51.25(17) . . . . ?
O1 C49 C50 C51 111.07(15) . . . . ?
P1 C49 C50 C51 -130.44(13) . . . . ?
C55 C50 C51 C52 0.1(2) . . . . ?
C49 C50 C51 C52 -178.20(14) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C53 C54 C55 C50 0.3(3) . . . . ?
C51 C50 C55 C54 -0.4(2) . . . . ?
C49 C50 C55 C54 177.98(14) . . . . ?
P1 O2 C56 C59 -160.27(12) . . . . ?
K1 O2 C56 C59 8.78(18) . . . . ?
P1 O2 C56 C57 -40.84(18) . . . . ?
K1 O2 C56 C57 128.21(13) . . . . ?
P1 O2 C56 C58 81.28(16) . . . . ?
K1 O2 C56 C58 -109.67(14) . . . . ?
O2 C56 C59 K1 -5.13(10) . . . . ?
C57 C56 C59 K1 -125.95(12) . . . . ?
C58 C56 C59 K1 111.18(13) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_av_jrb22d
_database_code_depnum_ccdc_archive 'CCDC 2125926'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

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

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H55 N3 O3 P2, 0.5(C7 H8)'
_chemical_formula_sum            'C58.50 H59 N3 O3 P2'
_chemical_formula_weight         914.02

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'

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

# CRYSTAL DATA

_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                   12.0792(9)
_cell_length_b                   16.7878(11)
_cell_length_c                   27.1163(19)
_cell_angle_alpha                73.506(2)
_cell_angle_beta                 78.572(2)
_cell_angle_gamma                70.114(2)
_cell_volume                     4926.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9513
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

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

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            163409
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17319
_reflns_number_gt                13871
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

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

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.000 0.000 425 98 ' '
2 0.446 0.335 0.509 66 3 ' '
3 0.553 0.665 0.491 67 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains two toluene molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+18.0408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17319
_refine_ls_number_parameters     1160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74277(8) 0.66753(6) 0.73907(4) 0.0231(2) Uani 1 1 d . . . . .
P2 P 0.86698(8) 0.68082(6) 0.79837(4) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.7726(2) 0.56970(16) 0.78109(10) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.6222(3) 0.4311(2) 1.04669(13) 0.0527(9) Uani 1 1 d . . . . .
O3 O 0.8048(3) 0.3603(3) 1.05316(14) 0.0678(12) Uani 1 1 d . . . . .
N1 N 0.8805(3) 0.68116(19) 0.73344(12) 0.0218(7) Uani 1 1 d . . . . .
N2 N 0.7168(3) 0.72702(19) 0.78575(12) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.7252(4) 0.4124(3) 1.02825(14) 0.0410(9) Uani 1 1 d . . . . .
C1 C 0.9766(3) 0.6675(2) 0.69350(15) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.9543(3) 0.7127(2) 0.64272(15) 0.0245(8) Uani 1 1 d . . . . .
C3 C 1.0442(4) 0.6997(3) 0.60210(16) 0.0331(10) Uani 1 1 d . . . . .
H3 H 1.0280 0.7295 0.5676 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1565(4) 0.6441(3) 0.61106(17) 0.0369(10) Uani 1 1 d . . . . .
H4 H 1.2167 0.6348 0.5830 0.044 Uiso 1 1 calc R U . . .
C5 C 1.1799(4) 0.6025(3) 0.66127(16) 0.0309(9) Uani 1 1 d . . . . .
H5 H 1.2576 0.5655 0.6676 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0920(3) 0.6135(2) 0.70334(15) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.8394(3) 0.7822(2) 0.62946(14) 0.0253(8) Uani 1 1 d . . . . .
C8 C 0.8185(4) 0.8637(3) 0.63958(16) 0.0294(9) Uani 1 1 d . . . . .
C9 C 0.7181(4) 0.9309(3) 0.62321(16) 0.0331(9) Uani 1 1 d . . . . .
H9 H 0.7032 0.9863 0.6301 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6382(4) 0.9189(3) 0.59680(16) 0.0332(10) Uani 1 1 d . . . . .
C11 C 0.6600(4) 0.8379(3) 0.58841(15) 0.0313(9) Uani 1 1 d . . . . .
H11 H 0.6054 0.8285 0.5715 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7603(4) 0.7686(3) 0.60387(15) 0.0289(9) Uani 1 1 d . . . . .
C13 C 0.9043(4) 0.8808(3) 0.66624(18) 0.0384(10) Uani 1 1 d . . . . .
H13A H 0.9827 0.8691 0.6462 0.058 Uiso 1 1 calc R U . . .
H13B H 0.9096 0.8426 0.7011 0.058 Uiso 1 1 calc R U . . .
H13C H 0.8760 0.9418 0.6687 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5312(4) 0.9926(3) 0.57853(19) 0.0444(12) Uani 1 1 d . . . . .
H14A H 0.5532 1.0270 0.5445 0.067 Uiso 1 1 calc R U . . .
H14B H 0.5014 1.0298 0.6033 0.067 Uiso 1 1 calc R U . . .
H14C H 0.4694 0.9689 0.5759 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7789(4) 0.6811(3) 0.59357(18) 0.0372(10) Uani 1 1 d . . . . .
H15A H 0.7249 0.6874 0.5691 0.056 Uiso 1 1 calc R U . . .
H15B H 0.7629 0.6405 0.6261 0.056 Uiso 1 1 calc R U . . .
H15C H 0.8609 0.6585 0.5788 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1282(3) 0.5704(2) 0.75597(16) 0.0263(9) Uani 1 1 d . . . . .
C17 C 1.1484(3) 0.4796(3) 0.77514(16) 0.0302(9) Uani 1 1 d . . . . .
C18 C 1.1839(4) 0.4411(3) 0.82433(18) 0.0378(11) Uani 1 1 d . . . . .
H18 H 1.1994 0.3800 0.8370 0.045 Uiso 1 1 calc R U . . .
C19 C 1.1974(4) 0.4889(3) 0.85533(19) 0.0429(12) Uani 1 1 d . . . . .
C20 C 1.1806(4) 0.5779(3) 0.83534(17) 0.0362(10) Uani 1 1 d . . . . .
H20 H 1.1912 0.6111 0.8561 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1486(3) 0.6191(3) 0.78583(16) 0.0276(9) Uani 1 1 d . . . . .
C22 C 1.1295(4) 0.4254(3) 0.74368(19) 0.0431(12) Uani 1 1 d . . . . .
H22A H 1.0450 0.4420 0.7401 0.065 Uiso 1 1 calc R U . . .
H22B H 1.1572 0.3636 0.7611 0.065 Uiso 1 1 calc R U . . .
H22C H 1.1741 0.4354 0.7093 0.065 Uiso 1 1 calc R U . . .
C23 C 1.2297(6) 0.4459(4) 0.9099(2) 0.0742(19) Uani 1 1 d . . . . .
H23A H 1.2497 0.3826 0.9156 0.111 Uiso 1 1 calc R U . . .
H23B H 1.1622 0.4666 0.9347 0.111 Uiso 1 1 calc R U . . .
H23C H 1.2980 0.4608 0.9147 0.111 Uiso 1 1 calc R U . . .
C24 C 1.1421(4) 0.7128(3) 0.76474(17) 0.0337(10) Uani 1 1 d . . . . .
H24A H 1.1511 0.7260 0.7268 0.051 Uiso 1 1 calc R U . . .
H24B H 1.2058 0.7244 0.7764 0.051 Uiso 1 1 calc R U . . .
H24C H 1.0653 0.7496 0.7772 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6152(3) 0.7482(2) 0.82154(15) 0.0242(8) Uani 1 1 d . . . . .
C26 C 0.6228(3) 0.7813(3) 0.86279(16) 0.0285(9) Uani 1 1 d . . . . .
C27 C 0.5240(4) 0.7995(3) 0.89950(17) 0.0387(11) Uani 1 1 d . . . . .
H27 H 0.5295 0.8203 0.9278 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4185(4) 0.7877(3) 0.89522(19) 0.0463(12) Uani 1 1 d . . . . .
H28 H 0.3528 0.7987 0.9209 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4097(4) 0.7598(3) 0.85323(17) 0.0380(10) Uani 1 1 d . . . . .
H29 H 0.3367 0.7531 0.8500 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5053(3) 0.7411(2) 0.81558(16) 0.0283(9) Uani 1 1 d . . . . .
C31 C 0.7328(3) 0.7993(2) 0.86678(15) 0.0268(9) Uani 1 1 d . . . . .
C32 C 0.7685(4) 0.8658(2) 0.82837(16) 0.0294(9) Uani 1 1 d . . . . .
C33 C 0.8760(4) 0.8776(3) 0.82967(17) 0.0332(10) Uani 1 1 d . . . . .
H33 H 0.9008 0.9213 0.8034 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9486(4) 0.8274(3) 0.86821(18) 0.0358(10) Uani 1 1 d . . . . .
C35 C 0.9098(4) 0.7657(3) 0.90692(17) 0.0365(10) Uani 1 1 d . . . . .
H35 H 0.9577 0.7319 0.9340 0.044 Uiso 1 1 calc R U . . .
C36 C 0.8021(4) 0.7516(3) 0.90725(15) 0.0303(9) Uani 1 1 d . . . . .
C37 C 0.6932(4) 0.9225(3) 0.78613(17) 0.0372(10) Uani 1 1 d . . . . .
H37A H 0.7183 0.9747 0.7701 0.056 Uiso 1 1 calc R U . . .
H37B H 0.6100 0.9398 0.8008 0.056 Uiso 1 1 calc R U . . .
H37C H 0.7020 0.8902 0.7599 0.056 Uiso 1 1 calc R U . . .
C38 C 1.0654(4) 0.8417(3) 0.8683(2) 0.0467(12) Uani 1 1 d . . . . .
H38A H 1.1211 0.7868 0.8846 0.070 Uiso 1 1 calc R U . . .
H38B H 1.0530 0.8856 0.8879 0.070 Uiso 1 1 calc R U . . .
H38C H 1.0980 0.8620 0.8327 0.070 Uiso 1 1 calc R U . . .
C39 C 0.7662(4) 0.6842(3) 0.95206(17) 0.0410(11) Uani 1 1 d . . . . .
H39A H 0.7048 0.6670 0.9427 0.062 Uiso 1 1 calc R U . . .
H39B H 0.7353 0.7090 0.9825 0.062 Uiso 1 1 calc R U . . .
H39C H 0.8354 0.6330 0.9600 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4847(3) 0.7223(3) 0.76816(16) 0.0284(9) Uani 1 1 d . . . . .
C41 C 0.4743(3) 0.6414(3) 0.76719(16) 0.0284(9) Uani 1 1 d . . . . .
C42 C 0.4577(3) 0.6294(3) 0.72120(16) 0.0320(9) Uani 1 1 d . . . . .
H42 H 0.4533 0.5743 0.7206 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4471(4) 0.6945(3) 0.67587(16) 0.0327(9) Uani 1 1 d . . . . .
C44 C 0.4485(3) 0.7759(3) 0.67828(16) 0.0323(9) Uani 1 1 d . . . . .
H44 H 0.4366 0.8225 0.6483 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4669(3) 0.7908(3) 0.72333(16) 0.0297(9) Uani 1 1 d . . . . .
C46 C 0.4838(4) 0.5667(3) 0.81469(17) 0.0340(10) Uani 1 1 d . . . . .
H46A H 0.4350 0.5315 0.8131 0.051 Uiso 1 1 calc R U . . .
H46B H 0.4559 0.5898 0.8458 0.051 Uiso 1 1 calc R U . . .
H46C H 0.5666 0.5303 0.8160 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4328(4) 0.6788(3) 0.62599(18) 0.0439(11) Uani 1 1 d . . . . .
H47A H 0.4883 0.7004 0.5982 0.066 Uiso 1 1 calc R U . . .
H47B H 0.3515 0.7096 0.6176 0.066 Uiso 1 1 calc R U . . .
H47C H 0.4492 0.6162 0.6297 0.066 Uiso 1 1 calc R U . . .
C48 C 0.4715(4) 0.8799(3) 0.72281(18) 0.0367(10) Uani 1 1 d . . . . .
H48A H 0.5542 0.8798 0.7172 0.055 Uiso 1 1 calc R U . . .
H48B H 0.4345 0.8943 0.7560 0.055 Uiso 1 1 calc R U . . .
H48C H 0.4287 0.9234 0.6948 0.055 Uiso 1 1 calc R U . . .
C49 C 0.8517(3) 0.5651(2) 0.81658(14) 0.0246(8) Uani 1 1 d . . . . .
H49 H 0.9310 0.5248 0.8072 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8135(3) 0.5292(3) 0.87184(16) 0.0285(9) Uani 1 1 d . . . . .
C51 C 0.9001(4) 0.4788(4) 0.90435(18) 0.0532(14) Uani 1 1 d . . . . .
H51 H 0.9810 0.4699 0.8907 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8732(4) 0.4412(4) 0.95555(19) 0.0567(15) Uani 1 1 d . . . . .
H52 H 0.9340 0.4068 0.9770 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7556(4) 0.4550(3) 0.97484(16) 0.0353(10) Uani 1 1 d . . . . .
C54 C 0.6666(4) 0.5061(3) 0.94457(16) 0.0310(9) Uani 1 1 d . . . . .
H54 H 0.5859 0.5156 0.9586 0.037 Uiso 1 1 calc R U . . .
C55 C 0.6965(4) 0.5435(3) 0.89332(15) 0.0284(9) Uani 1 1 d . . . . .
H55 H 0.6353 0.5799 0.8724 0.034 Uiso 1 1 calc R U . . .
P3 P 0.25438(9) 0.82913(7) 0.25495(4) 0.0265(2) Uani 1 1 d . . . . .
P4 P 0.11191(8) 0.77183(6) 0.32524(4) 0.0233(2) Uani 1 1 d . . . . .
O4 O 0.2184(2) 0.89610(17) 0.29496(11) 0.0294(6) Uani 1 1 d . . . . .
O5 O 0.3460(4) 0.8644(3) 0.53615(15) 0.0622(10) Uani 1 1 d . . . . .
O6 O 0.1607(4) 0.8892(3) 0.56662(15) 0.0713(12) Uani 1 1 d . . . . .
N4 N 0.1136(3) 0.8197(2) 0.25889(12) 0.0235(7) Uani 1 1 d . . . . .
N5 N 0.2654(3) 0.7344(2) 0.30408(13) 0.0263(7) Uani 1 1 d . . . . .
N6 N 0.2428(4) 0.8737(3) 0.53258(17) 0.0482(10) Uani 1 1 d . . . . .
C56 C 0.0268(3) 0.8677(2) 0.22519(15) 0.0240(8) Uani 1 1 d . . . . .
C57 C 0.0582(3) 0.8700(2) 0.17249(15) 0.0270(9) Uani 1 1 d . . . . .
C58 C -0.0250(4) 0.9191(3) 0.13746(16) 0.0323(9) Uani 1 1 d . . . . .
H58 H -0.0028 0.9214 0.1016 0.039 Uiso 1 1 calc R U . . .
C59 C -0.1388(4) 0.9640(3) 0.15418(16) 0.0317(9) Uani 1 1 d . . . . .
H59 H -0.1941 0.9979 0.1300 0.038 Uiso 1 1 calc R U . . .
C60 C -0.1712(3) 0.9589(3) 0.20643(15) 0.0273(9) Uani 1 1 d . . . . .
H60 H -0.2501 0.9885 0.2180 0.033 Uiso 1 1 calc R U . . .
C61 C -0.0914(3) 0.9117(2) 0.24253(15) 0.0242(8) Uani 1 1 d . . . . .
C62 C 0.1731(4) 0.8151(3) 0.15010(15) 0.0297(9) Uani 1 1 d . . . . .
C63 C 0.2583(4) 0.8524(3) 0.11821(17) 0.0372(10) Uani 1 1 d . . . . .
C64 C 0.3524(4) 0.8020(3) 0.09084(19) 0.0459(12) Uani 1 1 d . . . . .
H64 H 0.4095 0.8276 0.0692 0.055 Uiso 1 1 calc R U . . .
C65 C 0.3655(4) 0.7159(3) 0.0941(2) 0.0485(13) Uani 1 1 d . . . . .
C66 C 0.2841(4) 0.6785(3) 0.12737(19) 0.0451(12) Uani 1 1 d . . . . .
H66 H 0.2945 0.6184 0.1313 0.054 Uiso 1 1 calc R U . . .
C67 C 0.1877(4) 0.7266(3) 0.15525(17) 0.0354(10) Uani 1 1 d . . . . .
C68 C 0.2507(4) 0.9458(3) 0.1149(2) 0.0460(12) Uani 1 1 d . . . . .
H68A H 0.3064 0.9644 0.0860 0.069 Uiso 1 1 calc R U . . .
H68B H 0.2709 0.9496 0.1472 0.069 Uiso 1 1 calc R U . . .
H68C H 0.1700 0.9836 0.1093 0.069 Uiso 1 1 calc R U . . .
C69 C 0.4645(5) 0.6638(4) 0.0606(3) 0.075(2) Uani 1 1 d . . . . .
H69A H 0.4331 0.6628 0.0302 0.112 Uiso 1 1 calc R U . . .
H69B H 0.4958 0.6040 0.0807 0.112 Uiso 1 1 calc R U . . .
H69C H 0.5281 0.6911 0.0494 0.112 Uiso 1 1 calc R U . . .
C70 C 0.0989(4) 0.6837(3) 0.18912(19) 0.0434(12) Uani 1 1 d . . . . .
H70A H 0.0211 0.7129 0.1765 0.065 Uiso 1 1 calc R U . . .
H70B H 0.0938 0.6883 0.2248 0.065 Uiso 1 1 calc R U . . .
H70C H 0.1240 0.6222 0.1881 0.065 Uiso 1 1 calc R U . . .
C71 C -0.1372(3) 0.9047(2) 0.29843(15) 0.0235(8) Uani 1 1 d . . . . .
C72 C -0.1612(3) 0.8283(2) 0.32858(16) 0.0265(8) Uani 1 1 d . . . . .
C73 C -0.2008(3) 0.8220(3) 0.38073(16) 0.0302(9) Uani 1 1 d . . . . .
H73 H -0.2147 0.7693 0.4012 0.036 Uiso 1 1 calc R U . . .
C74 C -0.2207(4) 0.8900(3) 0.40412(16) 0.0323(9) Uani 1 1 d . . . . .
C75 C -0.2046(3) 0.9675(3) 0.37268(16) 0.0296(9) Uani 1 1 d . . . . .
H75 H -0.2231 1.0161 0.3874 0.036 Uiso 1 1 calc R U . . .
C76 C -0.1624(3) 0.9762(2) 0.32059(15) 0.0244(8) Uani 1 1 d . . . . .
C77 C -0.1483(4) 0.7546(3) 0.30414(17) 0.0319(9) Uani 1 1 d . . . . .
H77A H -0.1911 0.7776 0.2735 0.048 Uiso 1 1 calc R U . . .
H77B H -0.1812 0.7111 0.3291 0.048 Uiso 1 1 calc R U . . .
H77C H -0.0643 0.7275 0.2940 0.048 Uiso 1 1 calc R U . . .
C78 C -0.2556(4) 0.8789(3) 0.46171(17) 0.0473(12) Uani 1 1 d . . . . .
H78A H -0.2790 0.9356 0.4704 0.071 Uiso 1 1 calc R U . . .
H78B H -0.1882 0.8392 0.4801 0.071 Uiso 1 1 calc R U . . .
H78C H -0.3222 0.8547 0.4720 0.071 Uiso 1 1 calc R U . . .
C79 C -0.1423(4) 1.0610(2) 0.28957(16) 0.0306(9) Uani 1 1 d . . . . .
H79A H -0.0633 1.0494 0.2701 0.046 Uiso 1 1 calc R U . . .
H79B H -0.1482 1.0976 0.3130 0.046 Uiso 1 1 calc R U . . .
H79C H -0.2024 1.0913 0.2654 0.046 Uiso 1 1 calc R U . . .
C80 C 0.3599(3) 0.6811(3) 0.33311(16) 0.0289(9) Uani 1 1 d . . . . .
C81 C 0.3397(4) 0.6141(3) 0.37576(16) 0.0299(9) Uani 1 1 d . . . . .
C82 C 0.4326(4) 0.5618(3) 0.40514(19) 0.0401(11) Uani 1 1 d . . . . .
H82 H 0.4192 0.5172 0.4341 0.048 Uiso 1 1 calc R U . . .
C83 C 0.5439(4) 0.5736(3) 0.3930(2) 0.0477(12) Uani 1 1 d . . . . .
H83 H 0.6050 0.5395 0.4143 0.057 Uiso 1 1 calc R U . . .
C84 C 0.5644(4) 0.6354(3) 0.3494(2) 0.0421(11) Uani 1 1 d . . . . .
H84 H 0.6417 0.6414 0.3401 0.050 Uiso 1 1 calc R U . . .
C85 C 0.4756(3) 0.6893(3) 0.31861(18) 0.0341(10) Uani 1 1 d . . . . .
C86 C 0.2230(4) 0.5959(2) 0.38972(16) 0.0282(9) Uani 1 1 d . . . . .
C87 C 0.1852(4) 0.5606(2) 0.35727(16) 0.0302(9) Uani 1 1 d . . . . .
C88 C 0.0751(4) 0.5467(3) 0.36945(17) 0.0347(10) Uani 1 1 d . . . . .
H88 H 0.0500 0.5230 0.3473 0.042 Uiso 1 1 calc R U . . .
C89 C 0.0006(4) 0.5665(3) 0.41340(17) 0.0359(10) Uani 1 1 d . . . . .
C90 C 0.0401(4) 0.5987(3) 0.44572(17) 0.0359(10) Uani 1 1 d . . . . .
H90 H -0.0090 0.6109 0.4764 0.043 Uiso 1 1 calc R U . . .
C91 C 0.1503(4) 0.6138(3) 0.43476(16) 0.0305(9) Uani 1 1 d . . . . .
C92 C 0.2629(4) 0.5367(3) 0.30909(18) 0.0411(11) Uani 1 1 d . . . . .
H92A H 0.2286 0.5038 0.2950 0.062 Uiso 1 1 calc R U . . .
H92B H 0.3425 0.5010 0.3180 0.062 Uiso 1 1 calc R U . . .
H92C H 0.2677 0.5900 0.2831 0.062 Uiso 1 1 calc R U . . .
C93 C -0.1198(4) 0.5520(3) 0.4255(2) 0.0495(13) Uani 1 1 d . . . . .
H93A H -0.1752 0.5989 0.4034 0.074 Uiso 1 1 calc R U . . .
H93B H -0.1490 0.5518 0.4619 0.074 Uiso 1 1 calc R U . . .
H93C H -0.1131 0.4959 0.4191 0.074 Uiso 1 1 calc R U . . .
C94 C 0.1880(4) 0.6476(3) 0.47251(17) 0.0410(11) Uani 1 1 d . . . . .
H94A H 0.2269 0.6918 0.4534 0.062 Uiso 1 1 calc R U . . .
H94B H 0.2435 0.5994 0.4939 0.062 Uiso 1 1 calc R U . . .
H94C H 0.1183 0.6736 0.4947 0.062 Uiso 1 1 calc R U . . .
C95 C 0.5092(3) 0.7490(3) 0.26945(19) 0.0366(10) Uani 1 1 d . . . . .
C96 C 0.5330(4) 0.8252(3) 0.2689(2) 0.0438(12) Uani 1 1 d . . . . .
C97 C 0.5608(4) 0.8775(3) 0.2216(2) 0.0548(15) Uani 1 1 d . . . . .
H97A H 0.5760 0.9296 0.2213 0.066 Uiso 1 1 calc R U . . .
C98 C 0.5673(5) 0.8577(4) 0.1753(3) 0.0617(16) Uani 1 1 d . . . . .
C99 C 0.5508(4) 0.7791(4) 0.1765(2) 0.0576(14) Uani 1 1 d . . . . .
H99 H 0.5593 0.7622 0.1450 0.069 Uiso 1 1 calc R U . . .
C100 C 0.5222(4) 0.7253(3) 0.22280(19) 0.0403(11) Uani 1 1 d . . . . .
C101 C 0.5276(4) 0.8556(3) 0.3167(2) 0.0534(14) Uani 1 1 d . . . . .
H10A H 0.5888 0.8842 0.3118 0.080 Uiso 1 1 calc R U . . .
H10B H 0.5410 0.8055 0.3465 0.080 Uiso 1 1 calc R U . . .
H10C H 0.4494 0.8971 0.3229 0.080 Uiso 1 1 calc R U . . .
C102 C 0.5934(7) 0.9196(5) 0.1243(3) 0.095(2) Uani 1 1 d . . . . .
H10D H 0.5275 0.9379 0.1034 0.142 Uiso 1 1 calc R U . . .
H10E H 0.6664 0.8897 0.1053 0.142 Uiso 1 1 calc R U . . .
H10F H 0.6029 0.9709 0.1313 0.142 Uiso 1 1 calc R U . . .
C103 C 0.5047(5) 0.6407(3) 0.2214(2) 0.0526(14) Uani 1 1 d . . . . .
H10G H 0.4198 0.6469 0.2266 0.079 Uiso 1 1 calc R U . . .
H10H H 0.5441 0.5934 0.2489 0.079 Uiso 1 1 calc R U . . .
H10I H 0.5388 0.6270 0.1877 0.079 Uiso 1 1 calc R U . . .
C104 C 0.1304(3) 0.8740(2) 0.33673(15) 0.0273(9) Uani 1 1 d . . . . .
H104 H 0.0540 0.9218 0.3311 0.033 Uiso 1 1 calc R U . . .
C105 C 0.1619(4) 0.8686(3) 0.38854(16) 0.0292(9) Uani 1 1 d . . . . .
C106 C 0.0723(4) 0.8964(3) 0.42662(18) 0.0405(11) Uani 1 1 d . . . . .
H106 H -0.0079 0.9167 0.4196 0.049 Uiso 1 1 calc R U . . .
C107 C 0.0980(4) 0.8950(3) 0.47447(19) 0.0449(12) Uani 1 1 d . . . . .
H107 H 0.0366 0.9127 0.5006 0.054 Uiso 1 1 calc R U . . .
C108 C 0.2150(4) 0.8674(3) 0.48309(17) 0.0372(10) Uani 1 1 d . . . . .
C109 C 0.3058(4) 0.8376(3) 0.44724(18) 0.0382(11) Uani 1 1 d . . . . .
H109 H 0.3857 0.8180 0.4546 0.046 Uiso 1 1 calc R U . . .
C110 C 0.2788(4) 0.8368(3) 0.40034(17) 0.0326(9) Uani 1 1 d . . . . .
H110 H 0.3407 0.8142 0.3757 0.039 Uiso 1 1 calc R U . . .


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

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.680(3) . ?
P1 N1 1.726(3) . ?
P1 N2 1.745(3) . ?
P1 P2 2.5047(14) . ?
P2 N1 1.734(3) . ?
P2 N2 1.774(3) . ?
P2 C49 1.927(4) . ?
O1 C49 1.455(4) . ?
O2 N3 1.214(5) . ?
O3 N3 1.223(5) . ?
N1 C1 1.427(5) . ?
N2 C25 1.415(5) . ?
N3 C53 1.457(5) . ?
C1 C2 1.400(5) . ?
C1 C6 1.410(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.507(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.482(6) . ?
C7 C12 1.396(6) . ?
C7 C8 1.402(6) . ?
C8 C9 1.392(6) . ?
C8 C13 1.515(6) . ?
C9 C10 1.405(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(6) . ?
C10 C14 1.504(6) . ?
C11 C12 1.401(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.407(6) . ?
C16 C17 1.413(5) . ?
C17 C18 1.389(6) . ?
C17 C22 1.506(6) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(6) . ?
C19 C23 1.514(7) . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.493(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.414(6) . ?
C25 C30 1.416(5) . ?
C26 C27 1.400(6) . ?
C26 C31 1.489(6) . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C40 1.492(6) . ?
C31 C36 1.398(6) . ?
C31 C32 1.416(5) . ?
C32 C33 1.387(6) . ?
C32 C37 1.501(6) . ?
C33 C34 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 C38 1.511(6) . ?
C35 C36 1.397(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.512(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.409(6) . ?
C40 C41 1.415(6) . ?
C41 C42 1.380(6) . ?
C41 C46 1.513(6) . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(6) . ?
C43 C47 1.501(6) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C48 1.513(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.491(5) . ?
C49 H49 1.0000 . ?
C50 C55 1.384(6) . ?
C50 C51 1.389(6) . ?
C51 C52 1.376(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C54 C55 1.384(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
P3 O4 1.674(3) . ?
P3 N4 1.740(3) . ?
P3 N5 1.745(3) . ?
P3 P4 2.5109(14) . ?
P4 N4 1.749(3) . ?
P4 N5 1.776(3) . ?
P4 C104 1.919(4) . ?
O4 C104 1.450(5) . ?
O5 N6 1.224(5) . ?
O6 N6 1.225(6) . ?
N4 C56 1.403(5) . ?
N5 C80 1.408(5) . ?
N6 C108 1.486(6) . ?
C56 C57 1.397(5) . ?
C56 C61 1.422(5) . ?
C57 C58 1.401(6) . ?
C57 C62 1.503(5) . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(5) . ?
C60 H60 0.9500 . ?
C61 C71 1.492(5) . ?
C62 C67 1.404(6) . ?
C62 C63 1.406(6) . ?
C63 C64 1.388(6) . ?
C63 C68 1.516(6) . ?
C64 C65 1.379(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(7) . ?
C65 C69 1.526(7) . ?
C66 C67 1.392(6) . ?
C66 H66 0.9500 . ?
C67 C70 1.507(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.400(5) . ?
C71 C76 1.410(5) . ?
C72 C73 1.386(6) . ?
C72 C77 1.512(5) . ?
C73 C74 1.388(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(6) . ?
C74 C78 1.509(6) . ?
C75 C76 1.387(6) . ?
C75 H75 0.9500 . ?
C76 C79 1.505(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.413(6) . ?
C80 C85 1.418(6) . ?
C81 C82 1.397(6) . ?
C81 C86 1.497(6) . ?
C82 C83 1.386(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.377(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.390(6) . ?
C84 H84 0.9500 . ?
C85 C95 1.500(6) . ?
C86 C91 1.399(6) . ?
C86 C87 1.405(6) . ?
C87 C88 1.388(6) . ?
C87 C92 1.518(6) . ?
C88 C89 1.392(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.377(6) . ?
C89 C93 1.513(6) . ?
C90 C91 1.398(6) . ?
C90 H90 0.9500 . ?
C91 C94 1.506(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C100 1.396(7) . ?
C95 C96 1.399(6) . ?
C96 C97 1.385(7) . ?
C96 C101 1.504(7) . ?
C97 C98 1.368(8) . ?
C97 H97A 0.9500 . ?
C98 C99 1.391(8) . ?
C98 C102 1.526(8) . ?
C99 C100 1.382(7) . ?
C99 H99 0.9500 . ?
C100 C103 1.518(7) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.498(6) . ?
C104 H104 1.0000 . ?
C105 C106 1.393(6) . ?
C105 C110 1.397(6) . ?
C106 C107 1.385(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.374(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.370(7) . ?
C109 C110 1.379(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 96.76(14) . . ?
O1 P1 N2 95.10(14) . . ?
N1 P1 N2 80.06(15) . . ?
O1 P1 P2 76.64(10) . . ?
N1 P1 P2 43.75(10) . . ?
N2 P1 P2 45.09(10) . . ?
N1 P2 N2 79.05(14) . . ?
N1 P2 C49 89.43(15) . . ?
N2 P2 C49 90.98(15) . . ?
N1 P2 P1 43.51(10) . . ?
N2 P2 P1 44.16(10) . . ?
C49 P2 P1 69.52(12) . . ?
C49 O1 P1 110.0(2) . . ?
C1 N1 P1 129.1(3) . . ?
C1 N1 P2 135.3(3) . . ?
P1 N1 P2 92.74(15) . . ?
C25 N2 P1 128.8(3) . . ?
C25 N2 P2 127.9(3) . . ?
P1 N2 P2 90.75(14) . . ?
O2 N3 O3 122.4(4) . . ?
O2 N3 C53 118.9(4) . . ?
O3 N3 C53 118.7(4) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 N1 117.5(3) . . ?
C6 C1 N1 123.0(3) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 C7 116.8(3) . . ?
C1 C2 C7 123.1(3) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C16 117.4(3) . . ?
C1 C6 C16 123.8(3) . . ?
C12 C7 C8 120.4(4) . . ?
C12 C7 C2 121.2(4) . . ?
C8 C7 C2 118.1(3) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C13 119.7(4) . . ?
C7 C8 C13 121.5(4) . . ?
C8 C9 C10 121.7(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C14 120.9(4) . . ?
C9 C10 C14 121.0(4) . . ?
C10 C11 C12 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 118.8(4) . . ?
C7 C12 C15 121.7(4) . . ?
C11 C12 C15 119.5(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.9(4) . . ?
C21 C16 C6 119.8(3) . . ?
C17 C16 C6 120.2(4) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C22 120.2(4) . . ?
C16 C17 C22 121.1(4) . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 C23 120.9(5) . . ?
C20 C19 C23 120.6(5) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 118.9(4) . . ?
C20 C21 C24 119.3(4) . . ?
C16 C21 C24 121.7(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 118.7(3) . . ?
C26 C25 C30 119.4(3) . . ?
N2 C25 C30 121.8(3) . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 C31 119.9(4) . . ?
C25 C26 C31 120.9(3) . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.0(4) . . ?
C29 C30 C40 118.4(4) . . ?
C25 C30 C40 122.4(3) . . ?
C36 C31 C32 119.3(4) . . ?
C36 C31 C26 121.6(3) . . ?
C32 C31 C26 119.1(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 C37 119.7(4) . . ?
C31 C32 C37 121.3(4) . . ?
C32 C33 C34 122.0(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C38 121.1(4) . . ?
C33 C34 C38 120.6(4) . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 119.5(4) . . ?
C35 C36 C39 117.6(4) . . ?
C31 C36 C39 123.0(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.8(4) . . ?
C45 C40 C30 117.9(4) . . ?
C41 C40 C30 123.2(4) . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 C46 118.9(4) . . ?
C40 C41 C46 122.1(4) . . ?
C41 C42 C43 122.8(4) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C42 C43 C44 117.6(4) . . ?
C42 C43 C47 121.7(4) . . ?
C44 C43 C47 120.7(4) . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C40 119.8(4) . . ?
C44 C45 C48 119.0(4) . . ?
C40 C45 C48 121.1(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 113.4(3) . . ?
O1 C49 P2 103.6(2) . . ?
C50 C49 P2 117.5(3) . . ?
O1 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
P2 C49 H49 107.2 . . ?
C55 C50 C51 117.3(4) . . ?
C55 C50 C49 124.3(4) . . ?
C51 C50 C49 118.4(4) . . ?
C52 C51 C50 122.4(4) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C53 C52 C51 118.2(4) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C54 C53 C52 121.6(4) . . ?
C54 C53 N3 119.4(4) . . ?
C52 C53 N3 119.0(4) . . ?
C53 C54 C55 118.9(4) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C50 121.5(4) . . ?
C54 C55 H55 119.2 . . ?
C50 C55 H55 119.2 . . ?
O4 P3 N4 96.68(14) . . ?
O4 P3 N5 95.21(15) . . ?
N4 P3 N5 80.03(15) . . ?
O4 P3 P4 76.29(10) . . ?
N4 P3 P4 44.11(11) . . ?
N5 P3 P4 45.00(10) . . ?
N4 P4 N5 78.96(15) . . ?
N4 P4 C104 89.79(16) . . ?
N5 P4 C104 90.93(16) . . ?
N4 P4 P3 43.84(10) . . ?
N5 P4 P3 44.02(11) . . ?
C104 P4 P3 69.39(12) . . ?
C104 O4 P3 110.3(2) . . ?
C56 N4 P3 127.8(3) . . ?
C56 N4 P4 135.1(3) . . ?
P3 N4 P4 92.05(15) . . ?
C80 N5 P3 130.5(3) . . ?
C80 N5 P4 129.3(3) . . ?
P3 N5 P4 90.98(15) . . ?
O5 N6 O6 124.5(4) . . ?
O5 N6 C108 117.5(5) . . ?
O6 N6 C108 117.9(4) . . ?
C57 C56 N4 118.0(3) . . ?
C57 C56 C61 119.0(3) . . ?
N4 C56 C61 122.9(3) . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 C62 124.4(4) . . ?
C58 C57 C62 115.5(4) . . ?
C59 C58 C57 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C60 C59 C58 119.1(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 121.7(4) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C56 119.2(4) . . ?
C60 C61 C71 117.7(3) . . ?
C56 C61 C71 123.0(3) . . ?
C67 C62 C63 119.2(4) . . ?
C67 C62 C57 118.7(4) . . ?
C63 C62 C57 121.5(4) . . ?
C64 C63 C62 119.4(4) . . ?
C64 C63 C68 119.8(4) . . ?
C62 C63 C68 120.8(4) . . ?
C65 C64 C63 122.0(4) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C64 C65 C66 118.3(4) . . ?
C64 C65 C69 121.0(5) . . ?
C66 C65 C69 120.7(5) . . ?
C65 C66 C67 121.8(4) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C62 119.3(4) . . ?
C66 C67 C70 119.6(4) . . ?
C62 C67 C70 121.1(4) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 119.5(4) . . ?
C72 C71 C61 120.1(3) . . ?
C76 C71 C61 120.3(3) . . ?
C73 C72 C71 119.4(4) . . ?
C73 C72 C77 120.2(4) . . ?
C71 C72 C77 120.4(4) . . ?
C72 C73 C74 122.2(4) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 117.4(4) . . ?
C73 C74 C78 120.9(4) . . ?
C75 C74 C78 121.6(4) . . ?
C76 C75 C74 122.4(4) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C75 C76 C71 118.9(4) . . ?
C75 C76 C79 119.3(3) . . ?
C71 C76 C79 121.8(3) . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N5 C80 C81 118.7(3) . . ?
N5 C80 C85 121.7(4) . . ?
C81 C80 C85 119.5(4) . . ?
C82 C81 C80 119.0(4) . . ?
C82 C81 C86 118.9(4) . . ?
C80 C81 C86 122.1(4) . . ?
C83 C82 C81 121.5(4) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 118.9(4) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C83 C84 C85 122.1(4) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 H84 118.9 . . ?
C84 C85 C80 118.7(4) . . ?
C84 C85 C95 118.0(4) . . ?
C80 C85 C95 123.1(4) . . ?
C91 C86 C87 119.2(4) . . ?
C91 C86 C81 120.9(4) . . ?
C87 C86 C81 119.9(4) . . ?
C88 C87 C86 119.7(4) . . ?
C88 C87 C92 119.1(4) . . ?
C86 C87 C92 121.2(4) . . ?
C87 C88 C89 121.6(4) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 H88 119.2 . . ?
C90 C89 C88 118.2(4) . . ?
C90 C89 C93 121.1(4) . . ?
C88 C89 C93 120.7(4) . . ?
C89 C90 C91 121.9(4) . . ?
C89 C90 H90 119.0 . . ?
C91 C90 H90 119.0 . . ?
C90 C91 C86 119.4(4) . . ?
C90 C91 C94 118.7(4) . . ?
C86 C91 C94 121.9(4) . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C95 C96 119.0(4) . . ?
C100 C95 C85 118.4(4) . . ?
C96 C95 C85 122.5(4) . . ?
C97 C96 C95 118.6(5) . . ?
C97 C96 C101 117.4(5) . . ?
C95 C96 C101 124.0(5) . . ?
C98 C97 C96 123.1(5) . . ?
C98 C97 H97A 118.5 . . ?
C96 C97 H97A 118.5 . . ?
C97 C98 C99 117.8(5) . . ?
C97 C98 C102 120.8(6) . . ?
C99 C98 C102 121.4(6) . . ?
C100 C99 C98 120.9(6) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C99 C100 C95 120.4(5) . . ?
C99 C100 C103 118.3(5) . . ?
C95 C100 C103 121.3(4) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C98 C102 H10D 109.5 . . ?
C98 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C98 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O4 C104 C105 112.1(3) . . ?
O4 C104 P4 103.8(2) . . ?
C105 C104 P4 117.9(3) . . ?
O4 C104 H104 107.5 . . ?
C105 C104 H104 107.5 . . ?
P4 C104 H104 107.5 . . ?
C106 C105 C110 118.2(4) . . ?
C106 C105 C104 119.5(4) . . ?
C110 C105 C104 122.3(4) . . ?
C107 C106 C105 121.3(4) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C108 C107 C106 118.1(4) . . ?
C108 C107 H107 120.9 . . ?
C106 C107 H107 120.9 . . ?
C109 C108 C107 122.6(4) . . ?
C109 C108 N6 119.4(4) . . ?
C107 C108 N6 118.0(4) . . ?
C108 C109 C110 118.7(4) . . ?
C108 C109 H109 120.7 . . ?
C110 C109 H109 120.7 . . ?
C109 C110 C105 121.0(4) . . ?
C109 C110 H110 119.5 . . ?
C105 C110 H110 119.5 . . ?

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
N1 P1 O1 C49 35.4(2) . . . . ?
N2 P1 O1 C49 -45.1(2) . . . . ?
P2 P1 O1 C49 -3.7(2) . . . . ?
O1 P1 N1 C1 100.1(3) . . . . ?
N2 P1 N1 C1 -165.9(3) . . . . ?
P2 P1 N1 C1 162.7(4) . . . . ?
O1 P1 N1 P2 -62.61(15) . . . . ?
N2 P1 N1 P2 31.41(14) . . . . ?
N2 P2 N1 C1 168.2(4) . . . . ?
C49 P2 N1 C1 -100.7(4) . . . . ?
P1 P2 N1 C1 -160.8(4) . . . . ?
N2 P2 N1 P1 -30.96(14) . . . . ?
C49 P2 N1 P1 60.15(16) . . . . ?
O1 P1 N2 C25 -77.6(3) . . . . ?
N1 P1 N2 C25 -173.6(3) . . . . ?
P2 P1 N2 C25 -143.0(4) . . . . ?
O1 P1 N2 P2 65.39(14) . . . . ?
N1 P1 N2 P2 -30.60(14) . . . . ?
N1 P2 N2 C25 174.1(3) . . . . ?
C49 P2 N2 C25 84.8(3) . . . . ?
P1 P2 N2 C25 143.5(4) . . . . ?
N1 P2 N2 P1 30.55(14) . . . . ?
C49 P2 N2 P1 -58.68(16) . . . . ?
P1 N1 C1 C2 56.1(5) . . . . ?
P2 N1 C1 C2 -148.9(3) . . . . ?
P1 N1 C1 C6 -126.1(3) . . . . ?
P2 N1 C1 C6 28.9(6) . . . . ?
C6 C1 C2 C3 4.1(6) . . . . ?
N1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C7 -170.3(3) . . . . ?
N1 C1 C2 C7 7.6(5) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C7 C2 C3 C4 173.2(4) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C4 C5 C6 C16 -176.2(4) . . . . ?
C2 C1 C6 C5 -3.8(5) . . . . ?
N1 C1 C6 C5 178.5(3) . . . . ?
C2 C1 C6 C16 173.1(3) . . . . ?
N1 C1 C6 C16 -4.6(6) . . . . ?
C3 C2 C7 C12 74.7(5) . . . . ?
C1 C2 C7 C12 -110.8(4) . . . . ?
C3 C2 C7 C8 -100.0(4) . . . . ?
C1 C2 C7 C8 74.5(5) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
C2 C7 C8 C9 174.1(3) . . . . ?
C12 C7 C8 C13 -178.6(4) . . . . ?
C2 C7 C8 C13 -3.9(6) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C13 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C14 -178.9(4) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C14 C10 C11 C12 178.5(4) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C2 C7 C12 C11 -174.4(3) . . . . ?
C8 C7 C12 C15 -178.5(4) . . . . ?
C2 C7 C12 C15 6.9(6) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C10 C11 C12 C15 179.8(4) . . . . ?
C5 C6 C16 C21 100.3(4) . . . . ?
C1 C6 C16 C21 -76.7(5) . . . . ?
C5 C6 C16 C17 -76.3(5) . . . . ?
C1 C6 C16 C17 106.7(4) . . . . ?
C21 C16 C17 C18 2.5(5) . . . . ?
C6 C16 C17 C18 179.1(3) . . . . ?
C21 C16 C17 C22 -178.8(4) . . . . ?
C6 C16 C17 C22 -2.3(6) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C22 C17 C18 C19 -177.2(4) . . . . ?
C17 C18 C19 C20 -3.4(7) . . . . ?
C17 C18 C19 C23 176.6(5) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C23 C19 C20 C21 -178.7(5) . . . . ?
C19 C20 C21 C16 2.6(6) . . . . ?
C19 C20 C21 C24 -174.7(4) . . . . ?
C17 C16 C21 C20 -4.5(6) . . . . ?
C6 C16 C21 C20 179.0(4) . . . . ?
C17 C16 C21 C24 172.8(4) . . . . ?
C6 C16 C21 C24 -3.8(5) . . . . ?
P1 N2 C25 C26 167.0(3) . . . . ?
P2 N2 C25 C26 36.7(5) . . . . ?
P1 N2 C25 C30 -16.3(5) . . . . ?
P2 N2 C25 C30 -146.6(3) . . . . ?
N2 C25 C26 C27 -177.7(4) . . . . ?
C30 C25 C26 C27 5.5(6) . . . . ?
N2 C25 C26 C31 3.9(5) . . . . ?
C30 C25 C26 C31 -172.9(3) . . . . ?
C25 C26 C27 C28 -1.7(7) . . . . ?
C31 C26 C27 C28 176.6(4) . . . . ?
C26 C27 C28 C29 -1.8(7) . . . . ?
C27 C28 C29 C30 1.5(7) . . . . ?
C28 C29 C30 C25 2.2(7) . . . . ?
C28 C29 C30 C40 -172.3(4) . . . . ?
C26 C25 C30 C29 -5.7(6) . . . . ?
N2 C25 C30 C29 177.6(4) . . . . ?
C26 C25 C30 C40 168.6(4) . . . . ?
N2 C25 C30 C40 -8.1(6) . . . . ?
C27 C26 C31 C36 67.8(5) . . . . ?
C25 C26 C31 C36 -113.9(4) . . . . ?
C27 C26 C31 C32 -112.8(5) . . . . ?
C25 C26 C31 C32 65.6(5) . . . . ?
C36 C31 C32 C33 4.8(6) . . . . ?
C26 C31 C32 C33 -174.7(4) . . . . ?
C36 C31 C32 C37 -176.0(4) . . . . ?
C26 C31 C32 C37 4.5(6) . . . . ?
C31 C32 C33 C34 -1.4(6) . . . . ?
C37 C32 C33 C34 179.4(4) . . . . ?
C32 C33 C34 C35 -1.8(6) . . . . ?
C32 C33 C34 C38 179.7(4) . . . . ?
C33 C34 C35 C36 1.6(7) . . . . ?
C38 C34 C35 C36 -179.9(4) . . . . ?
C34 C35 C36 C31 1.8(6) . . . . ?
C34 C35 C36 C39 -178.4(4) . . . . ?
C32 C31 C36 C35 -5.0(6) . . . . ?
C26 C31 C36 C35 174.5(4) . . . . ?
C32 C31 C36 C39 175.3(4) . . . . ?
C26 C31 C36 C39 -5.3(6) . . . . ?
C29 C30 C40 C45 97.9(5) . . . . ?
C25 C30 C40 C45 -76.5(5) . . . . ?
C29 C30 C40 C41 -77.6(5) . . . . ?
C25 C30 C40 C41 108.0(4) . . . . ?
C45 C40 C41 C42 5.8(5) . . . . ?
C30 C40 C41 C42 -178.7(4) . . . . ?
C45 C40 C41 C46 -175.7(4) . . . . ?
C30 C40 C41 C46 -0.2(6) . . . . ?
C40 C41 C42 C43 -2.0(6) . . . . ?
C46 C41 C42 C43 179.5(4) . . . . ?
C41 C42 C43 C44 -2.8(6) . . . . ?
C41 C42 C43 C47 178.1(4) . . . . ?
C42 C43 C44 C45 3.8(6) . . . . ?
C47 C43 C44 C45 -177.1(4) . . . . ?
C43 C44 C45 C40 0.0(6) . . . . ?
C43 C44 C45 C48 178.0(4) . . . . ?
C41 C40 C45 C44 -4.9(6) . . . . ?
C30 C40 C45 C44 179.4(3) . . . . ?
C41 C40 C45 C48 177.3(4) . . . . ?
C30 C40 C45 C48 1.5(5) . . . . ?
P1 O1 C49 C50 133.4(3) . . . . ?
P1 O1 C49 P2 4.8(3) . . . . ?
O1 C49 C50 C55 -35.1(5) . . . . ?
P2 C49 C50 C55 85.9(4) . . . . ?
O1 C49 C50 C51 145.5(4) . . . . ?
P2 C49 C50 C51 -93.5(5) . . . . ?
C55 C50 C51 C52 2.2(8) . . . . ?
C49 C50 C51 C52 -178.4(5) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C51 C52 C53 N3 177.1(5) . . . . ?
O2 N3 C53 C54 -8.5(6) . . . . ?
O3 N3 C53 C54 172.8(4) . . . . ?
O2 N3 C53 C52 173.1(5) . . . . ?
O3 N3 C53 C52 -5.7(7) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
N3 C53 C54 C55 -177.6(4) . . . . ?
C53 C54 C55 C50 1.2(6) . . . . ?
C51 C50 C55 C54 -2.7(6) . . . . ?
C49 C50 C55 C54 177.9(4) . . . . ?
N4 P3 O4 C104 36.3(3) . . . . ?
N5 P3 O4 C104 -44.3(3) . . . . ?
P4 P3 O4 C104 -3.1(2) . . . . ?
O4 P3 N4 C56 95.4(3) . . . . ?
N5 P3 N4 C56 -170.5(3) . . . . ?
P4 P3 N4 C56 157.8(4) . . . . ?
O4 P3 N4 P4 -62.37(15) . . . . ?
N5 P3 N4 P4 31.77(15) . . . . ?
N5 P4 N4 C56 173.8(4) . . . . ?
C104 P4 N4 C56 -95.2(4) . . . . ?
P3 P4 N4 C56 -154.9(4) . . . . ?
N5 P4 N4 P3 -31.28(14) . . . . ?
C104 P4 N4 P3 59.71(16) . . . . ?
O4 P3 N5 C80 -83.2(4) . . . . ?
N4 P3 N5 C80 -179.1(4) . . . . ?
P4 P3 N5 C80 -147.8(4) . . . . ?
O4 P3 N5 P4 64.67(15) . . . . ?
N4 P3 N5 P4 -31.22(14) . . . . ?
N4 P4 N5 C80 179.6(4) . . . . ?
C104 P4 N5 C80 90.0(3) . . . . ?
P3 P4 N5 C80 148.5(4) . . . . ?
N4 P4 N5 P3 31.17(14) . . . . ?
C104 P4 N5 P3 -58.44(17) . . . . ?
P3 N4 C56 C57 54.1(5) . . . . ?
P4 N4 C56 C57 -158.3(3) . . . . ?
P3 N4 C56 C61 -127.5(3) . . . . ?
P4 N4 C56 C61 20.1(6) . . . . ?
N4 C56 C57 C58 -178.4(3) . . . . ?
C61 C56 C57 C58 3.2(5) . . . . ?
N4 C56 C57 C62 8.8(5) . . . . ?
C61 C56 C57 C62 -169.7(3) . . . . ?
C56 C57 C58 C59 -1.3(6) . . . . ?
C62 C57 C58 C59 172.2(4) . . . . ?
C57 C58 C59 C60 -1.2(6) . . . . ?
C58 C59 C60 C61 1.8(6) . . . . ?
C59 C60 C61 C56 0.2(6) . . . . ?
C59 C60 C61 C71 -175.5(4) . . . . ?
C57 C56 C61 C60 -2.6(5) . . . . ?
N4 C56 C61 C60 179.0(3) . . . . ?
C57 C56 C61 C71 172.8(3) . . . . ?
N4 C56 C61 C71 -5.6(6) . . . . ?
C56 C57 C62 C67 75.8(5) . . . . ?
C58 C57 C62 C67 -97.3(5) . . . . ?
C56 C57 C62 C63 -113.2(5) . . . . ?
C58 C57 C62 C63 73.7(5) . . . . ?
C67 C62 C63 C64 2.7(7) . . . . ?
C57 C62 C63 C64 -168.2(4) . . . . ?
C67 C62 C63 C68 -175.2(4) . . . . ?
C57 C62 C63 C68 13.9(7) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C68 C63 C64 C65 177.6(5) . . . . ?
C63 C64 C65 C66 -2.6(8) . . . . ?
C63 C64 C65 C69 175.4(5) . . . . ?
C64 C65 C66 C67 3.1(8) . . . . ?
C69 C65 C66 C67 -174.8(5) . . . . ?
C65 C66 C67 C62 -0.8(8) . . . . ?
C65 C66 C67 C70 177.3(5) . . . . ?
C63 C62 C67 C66 -2.1(7) . . . . ?
C57 C62 C67 C66 169.0(4) . . . . ?
C63 C62 C67 C70 179.8(4) . . . . ?
C57 C62 C67 C70 -9.0(6) . . . . ?
C60 C61 C71 C72 101.7(4) . . . . ?
C56 C61 C71 C72 -73.8(5) . . . . ?
C60 C61 C71 C76 -75.1(5) . . . . ?
C56 C61 C71 C76 109.5(4) . . . . ?
C76 C71 C72 C73 -4.9(5) . . . . ?
C61 C71 C72 C73 178.4(3) . . . . ?
C76 C71 C72 C77 172.9(3) . . . . ?
C61 C71 C72 C77 -3.9(5) . . . . ?
C71 C72 C73 C74 1.8(6) . . . . ?
C77 C72 C73 C74 -176.0(4) . . . . ?
C72 C73 C74 C75 2.8(6) . . . . ?
C72 C73 C74 C78 -175.7(4) . . . . ?
C73 C74 C75 C76 -4.4(6) . . . . ?
C78 C74 C75 C76 174.1(4) . . . . ?
C74 C75 C76 C71 1.3(6) . . . . ?
C74 C75 C76 C79 -177.4(4) . . . . ?
C72 C71 C76 C75 3.4(5) . . . . ?
C61 C71 C76 C75 -179.8(3) . . . . ?
C72 C71 C76 C79 -177.9(3) . . . . ?
C61 C71 C76 C79 -1.2(5) . . . . ?
P3 N5 C80 C81 171.5(3) . . . . ?
P4 N5 C80 C81 34.9(5) . . . . ?
P3 N5 C80 C85 -12.7(6) . . . . ?
P4 N5 C80 C85 -149.3(3) . . . . ?
N5 C80 C81 C82 -179.1(4) . . . . ?
C85 C80 C81 C82 5.0(6) . . . . ?
N5 C80 C81 C86 2.4(6) . . . . ?
C85 C80 C81 C86 -173.5(4) . . . . ?
C80 C81 C82 C83 -0.8(7) . . . . ?
C86 C81 C82 C83 177.7(4) . . . . ?
C81 C82 C83 C84 -3.3(7) . . . . ?
C82 C83 C84 C85 3.2(7) . . . . ?
C83 C84 C85 C80 1.0(7) . . . . ?
C83 C84 C85 C95 -174.6(4) . . . . ?
N5 C80 C85 C84 179.1(4) . . . . ?
C81 C80 C85 C84 -5.1(6) . . . . ?
N5 C80 C85 C95 -5.5(6) . . . . ?
C81 C80 C85 C95 170.3(4) . . . . ?
C82 C81 C86 C91 70.8(5) . . . . ?
C80 C81 C86 C91 -110.7(5) . . . . ?
C82 C81 C86 C87 -109.3(5) . . . . ?
C80 C81 C86 C87 69.2(5) . . . . ?
C91 C86 C87 C88 2.1(6) . . . . ?
C81 C86 C87 C88 -177.8(4) . . . . ?
C91 C86 C87 C92 -177.5(4) . . . . ?
C81 C86 C87 C92 2.5(6) . . . . ?
C86 C87 C88 C89 -0.3(6) . . . . ?
C92 C87 C88 C89 179.4(4) . . . . ?
C87 C88 C89 C90 -1.6(6) . . . . ?
C87 C88 C89 C93 179.1(4) . . . . ?
C88 C89 C90 C91 1.8(6) . . . . ?
C93 C89 C90 C91 -179.0(4) . . . . ?
C89 C90 C91 C86 0.0(6) . . . . ?
C89 C90 C91 C94 -179.0(4) . . . . ?
C87 C86 C91 C90 -2.0(6) . . . . ?
C81 C86 C91 C90 177.9(4) . . . . ?
C87 C86 C91 C94 177.0(4) . . . . ?
C81 C86 C91 C94 -3.1(6) . . . . ?
C84 C85 C95 C100 101.5(5) . . . . ?
C80 C85 C95 C100 -73.9(5) . . . . ?
C84 C85 C95 C96 -75.7(5) . . . . ?
C80 C85 C95 C96 108.9(5) . . . . ?
C100 C95 C96 C97 4.3(6) . . . . ?
C85 C95 C96 C97 -178.5(4) . . . . ?
C100 C95 C96 C101 -177.2(4) . . . . ?
C85 C95 C96 C101 0.0(6) . . . . ?
C95 C96 C97 C98 -0.7(7) . . . . ?
C101 C96 C97 C98 -179.3(5) . . . . ?
C96 C97 C98 C99 -3.3(8) . . . . ?
C96 C97 C98 C102 177.5(5) . . . . ?
C97 C98 C99 C100 3.6(8) . . . . ?
C102 C98 C99 C100 -177.2(5) . . . . ?
C98 C99 C100 C95 0.1(7) . . . . ?
C98 C99 C100 C103 179.6(5) . . . . ?
C96 C95 C100 C99 -4.1(6) . . . . ?
C85 C95 C100 C99 178.7(4) . . . . ?
C96 C95 C100 C103 176.4(4) . . . . ?
C85 C95 C100 C103 -0.9(6) . . . . ?
P3 O4 C104 C105 132.4(3) . . . . ?
P3 O4 C104 P4 4.1(3) . . . . ?
O4 C104 C105 C106 144.2(4) . . . . ?
P4 C104 C105 C106 -95.4(4) . . . . ?
O4 C104 C105 C110 -35.6(5) . . . . ?
P4 C104 C105 C110 84.9(4) . . . . ?
C110 C105 C106 C107 1.8(7) . . . . ?
C104 C105 C106 C107 -178.0(4) . . . . ?
C105 C106 C107 C108 1.6(7) . . . . ?
C106 C107 C108 C109 -3.1(7) . . . . ?
C106 C107 C108 N6 174.5(4) . . . . ?
O5 N6 C108 C109 10.7(6) . . . . ?
O6 N6 C108 C109 -170.4(4) . . . . ?
O5 N6 C108 C107 -166.9(4) . . . . ?
O6 N6 C108 C107 11.9(6) . . . . ?
C107 C108 C109 C110 1.1(7) . . . . ?
N6 C108 C109 C110 -176.4(4) . . . . ?
C108 C109 C110 C105 2.4(6) . . . . ?
C106 C105 C110 C109 -3.9(6) . . . . ?
C104 C105 C110 C109 175.9(4) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.072


