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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_220412_hf_0m_tw
_audit_block_doi                 10.5517/ccdc.csd.cc2c6m8h
_database_code_depnum_ccdc_archive 'CCDC 2181106'
loop_
_audit_author_name
_audit_author_address
'Ling-Fei Tao'
;Zhejiang University
China
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 N O3 P'
_chemical_formula_sum            'C41 H32 N O3 P'
_chemical_formula_weight         617.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.582(4)
_cell_length_b                   14.754(3)
_cell_length_c                   15.384(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.337(13)
_cell_angle_gamma                90
_cell_volume                     3295.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            14509
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                13309
_reflns_number_total             14509
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 5775 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         14509
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8531(15)
 0.1469(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C22(H22), C63(H63)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C67(H67), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44773(4) 0.36019(4) -0.04494(4) 0.02571(13) Uani 1 1 d . . . . .
O1 O 0.44731(13) 0.26306(11) -0.01912(14) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.47966(14) 0.53784(11) 0.11061(12) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.6158(2) 0.2881(2) 0.48215(17) 0.0831(9) Uani 1 1 d . . . . .
N1 N 0.55049(15) 0.51275(13) -0.01248(14) 0.0298(4) Uani 1 1 d . . . . .
C1 C 0.27704(19) 0.3550(2) 0.01259(19) 0.0384(6) Uani 1 1 d . . . . .
H1 H 0.296413 0.296432 0.032355 0.046 Uiso 1 1 calc R . . . .
C2 C 0.1886(2) 0.3847(2) 0.0240(2) 0.0473(7) Uani 1 1 d . . . . .
H2 H 0.147382 0.345912 0.050567 0.057 Uiso 1 1 calc R . . . .
C3 C 0.1602(2) 0.4700(2) -0.0030(2) 0.0455(7) Uani 1 1 d . . . . .
H3 H 0.099470 0.489724 0.004786 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2202(2) 0.5270(2) -0.0414(2) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.201160 0.586394 -0.058825 0.052 Uiso 1 1 calc R . . . .
C5 C 0.30842(18) 0.49703(18) -0.05431(18) 0.0340(5) Uani 1 1 d . . . . .
H5 H 0.349166 0.535843 -0.081515 0.041 Uiso 1 1 calc R . . . .
C6 C 0.33742(16) 0.41082(16) -0.02776(16) 0.0273(5) Uani 1 1 d . . . . .
C7 C 0.47107(19) 0.2952(2) -0.2074(2) 0.0427(7) Uani 1 1 d . . . . .
H7 H 0.467159 0.237852 -0.179814 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4837(2) 0.3005(3) -0.2960(2) 0.0580(10) Uani 1 1 d . . . . .
H8 H 0.489027 0.246389 -0.328625 0.070 Uiso 1 1 calc R . . . .
C9 C 0.4884(2) 0.3836(3) -0.3368(2) 0.0615(11) Uani 1 1 d . . . . .
H9 H 0.497101 0.386408 -0.397200 0.074 Uiso 1 1 calc R . . . .
C10 C 0.4806(2) 0.4620(3) -0.2900(2) 0.0544(8) Uani 1 1 d . . . . .
H10 H 0.482999 0.519012 -0.318385 0.065 Uiso 1 1 calc R . . . .
C11 C 0.4692(2) 0.4584(2) -0.20143(18) 0.0390(6) Uani 1 1 d . . . . .
H11 H 0.464832 0.512958 -0.169283 0.047 Uiso 1 1 calc R . . . .
C12 C 0.46428(16) 0.37494(18) -0.15957(17) 0.0318(5) Uani 1 1 d . . . . .
C13 C 0.53832(16) 0.42160(15) 0.02517(16) 0.0252(5) Uani 1 1 d . . . . .
C14 C 0.62928(16) 0.36638(19) 0.03179(16) 0.0307(5) Uani 1 1 d . . . . .
H14A H 0.678796 0.404517 0.061044 0.037 Uiso 1 1 calc R . . . .
H14B H 0.621758 0.313163 0.069670 0.037 Uiso 1 1 calc R . . . .
C15 C 0.66027(17) 0.33336(18) -0.05336(18) 0.0330(6) Uani 1 1 d . . . . .
C16 C 0.6627(2) 0.2397(2) -0.0697(2) 0.0473(7) Uani 1 1 d . . . . .
H16 H 0.645947 0.198346 -0.026659 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6892(2) 0.2073(3) -0.1477(3) 0.0639(10) Uani 1 1 d . . . . .
H17 H 0.689643 0.143825 -0.158144 0.077 Uiso 1 1 calc R . . . .
C18 C 0.7151(2) 0.2660(3) -0.2105(3) 0.0650(11) Uani 1 1 d . . . . .
H18 H 0.732997 0.243384 -0.264188 0.078 Uiso 1 1 calc R . . . .
C19 C 0.7147(2) 0.3589(3) -0.1947(2) 0.0525(8) Uani 1 1 d . . . . .
H19 H 0.733819 0.399660 -0.237263 0.063 Uiso 1 1 calc R . . . .
C20 C 0.68670(18) 0.3922(2) -0.11716(19) 0.0383(6) Uani 1 1 d . . . . .
H20 H 0.685526 0.455756 -0.107506 0.046 Uiso 1 1 calc R . . . .
C21 C 0.51592(19) 0.56830(17) 0.03798(18) 0.0353(6) Uani 1 1 d . . . . .
H21 H 0.515362 0.631262 0.025007 0.042 Uiso 1 1 calc R . . . .
C22 C 0.50115(17) 0.44119(16) 0.11653(16) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.442813 0.406441 0.120550 0.033 Uiso 1 1 calc R . . . .
C23 C 0.56411(17) 0.42618(17) 0.19932(16) 0.0300(5) Uani 1 1 d . . . . .
C24 C 0.63896(19) 0.4846(2) 0.21859(19) 0.0402(6) Uani 1 1 d . . . . .
H24 H 0.653610 0.528225 0.176643 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6920(2) 0.4795(2) 0.2982(2) 0.0474(7) Uani 1 1 d . . . . .
H25 H 0.742548 0.519577 0.310495 0.057 Uiso 1 1 calc R . . . .
C26 C 0.6712(2) 0.4164(2) 0.35909(19) 0.0464(7) Uani 1 1 d . . . . .
H26 H 0.707577 0.413040 0.413531 0.056 Uiso 1 1 calc R . . . .
C27 C 0.59736(19) 0.3575(2) 0.34161(17) 0.0382(6) Uani 1 1 d . . . . .
C28 C 0.54219(16) 0.36220(18) 0.26152(16) 0.0304(5) Uani 1 1 d . . . . .
C29 C 0.5782(3) 0.2891(2) 0.4086(2) 0.0530(8) Uani 1 1 d . . . . .
H29 H 0.533902 0.243411 0.392751 0.064 Uiso 1 1 calc R . . . .
C30 C 0.45845(18) 0.30369(17) 0.24659(16) 0.0306(5) Uani 1 1 d . . . . .
C31 C 0.4579(2) 0.22938(18) 0.19050(18) 0.0379(6) Uani 1 1 d . . . . .
H31 H 0.510631 0.217626 0.160434 0.046 Uiso 1 1 calc R . . . .
C32 C 0.3826(2) 0.1723(2) 0.1775(2) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.383696 0.122270 0.138739 0.055 Uiso 1 1 calc R . . . .
C33 C 0.3057(2) 0.1889(2) 0.2213(2) 0.0493(7) Uani 1 1 d . . . . .
H33 H 0.253763 0.149865 0.213205 0.059 Uiso 1 1 calc R . . . .
C34 C 0.3047(2) 0.2627(2) 0.2772(2) 0.0421(6) Uani 1 1 d . . . . .
H34 H 0.251706 0.273447 0.307260 0.051 Uiso 1 1 calc R . . . .
C35 C 0.37967(18) 0.32158(17) 0.29011(17) 0.0317(5) Uani 1 1 d . . . . .
C36 C 0.37333(17) 0.40048(18) 0.34998(18) 0.0329(5) Uani 1 1 d . . . . .
C37 C 0.39211(18) 0.48924(19) 0.3250(2) 0.0386(6) Uani 1 1 d . . . . .
H37 H 0.412341 0.500371 0.269039 0.046 Uiso 1 1 calc R . . . .
C38 C 0.3814(2) 0.5612(2) 0.3814(2) 0.0478(7) Uani 1 1 d . . . . .
H38 H 0.394258 0.621158 0.363526 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3522(2) 0.5464(3) 0.4634(2) 0.0540(9) Uani 1 1 d . . . . .
H39 H 0.344988 0.595789 0.501774 0.065 Uiso 1 1 calc R . . . .
C40 C 0.3337(3) 0.4595(3) 0.4886(2) 0.0581(9) Uani 1 1 d . . . . .
H40 H 0.313576 0.448946 0.544692 0.070 Uiso 1 1 calc R . . . .
C41 C 0.3440(2) 0.3870(2) 0.4331(2) 0.0465(7) Uani 1 1 d . . . . .
H41 H 0.330944 0.327346 0.451705 0.056 Uiso 1 1 calc R . . . .
P2 P 0.93082(4) 0.67091(4) 0.56286(4) 0.02747(13) Uani 1 1 d . . . . .
O4 O 0.93380(14) 0.76240(12) 0.52224(12) 0.0375(4) Uani 1 1 d . . . . .
O5 O 0.93256(13) 0.47712(13) 0.42605(12) 0.0350(4) Uani 1 1 d . . . . .
O6 O 1.09162(16) 0.6814(2) 0.06112(14) 0.0638(7) Uani 1 1 d . . . . .
N2 N 1.01521(15) 0.50467(14) 0.55567(14) 0.0312(4) Uani 1 1 d . . . . .
C42 C 0.7530(2) 0.6643(2) 0.48549(18) 0.0412(6) Uani 1 1 d . . . . .
H42 H 0.771748 0.713513 0.451489 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6622(2) 0.6338(2) 0.4747(2) 0.0528(8) Uani 1 1 d . . . . .
H43 H 0.619279 0.662795 0.433518 0.063 Uiso 1 1 calc R . . . .
C44 C 0.6342(2) 0.5624(3) 0.5227(2) 0.0538(8) Uani 1 1 d . . . . .
H44 H 0.571969 0.542550 0.515046 0.065 Uiso 1 1 calc R . . . .
C45 C 0.6961(2) 0.5193(3) 0.5819(2) 0.0505(8) Uani 1 1 d . . . . .
H45 H 0.676730 0.469199 0.614483 0.061 Uiso 1 1 calc R . . . .
C46 C 0.7872(2) 0.5491(2) 0.59427(19) 0.0408(6) Uani 1 1 d . . . . .
H46 H 0.829584 0.519429 0.635432 0.049 Uiso 1 1 calc R . . . .
C47 C 0.81633(17) 0.62252(18) 0.54631(16) 0.0315(5) Uani 1 1 d . . . . .
C48 C 0.95716(17) 0.6747(2) 0.68010(16) 0.0324(5) Uani 1 1 d . . . . .
C49 C 0.94387(19) 0.7602(2) 0.71666(18) 0.0395(6) Uani 1 1 d . . . . .
H49 H 0.924822 0.809723 0.679910 0.047 Uiso 1 1 calc R . . . .
C50 C 0.9583(2) 0.7727(3) 0.8059(2) 0.0512(8) Uani 1 1 d . . . . .
H50 H 0.948422 0.830522 0.830449 0.061 Uiso 1 1 calc R . . . .
C51 C 0.9869(2) 0.7020(3) 0.8586(2) 0.0576(10) Uani 1 1 d . . . . .
H51 H 0.997578 0.710938 0.919878 0.069 Uiso 1 1 calc R . . . .
C52 C 1.0004(2) 0.6164(3) 0.8233(2) 0.0554(9) Uani 1 1 d . . . . .
H52 H 1.020330 0.567585 0.860639 0.067 Uiso 1 1 calc R . . . .
C53 C 0.9849(2) 0.6020(2) 0.73352(18) 0.0411(7) Uani 1 1 d . . . . .
H53 H 0.993236 0.543585 0.709410 0.049 Uiso 1 1 calc R . . . .
C54 C 1.01054(17) 0.59343(16) 0.51072(15) 0.0263(5) Uani 1 1 d . . . . .
C55 C 1.10627(18) 0.63923(19) 0.51163(16) 0.0320(5) Uani 1 1 d . . . . .
H55A H 1.145767 0.601019 0.477568 0.038 Uiso 1 1 calc R . . . .
H55B H 1.098412 0.698292 0.481311 0.038 Uiso 1 1 calc R . . . .
C56 C 1.15632(16) 0.65530(17) 0.60099(16) 0.0291(5) Uani 1 1 d . . . . .
C57 C 1.15953(19) 0.73959(19) 0.64054(18) 0.0364(6) Uani 1 1 d . . . . .
H57 H 1.130300 0.789736 0.610777 0.044 Uiso 1 1 calc R . . . .
C58 C 1.2052(2) 0.7520(2) 0.72373(19) 0.0437(7) Uani 1 1 d . . . . .
H58 H 1.205655 0.810011 0.750625 0.052 Uiso 1 1 calc R . . . .
C59 C 1.2492(2) 0.6806(2) 0.76638(19) 0.0484(7) Uani 1 1 d . . . . .
H59 H 1.280375 0.688953 0.822840 0.058 Uiso 1 1 calc R . . . .
C60 C 1.2483(2) 0.5967(2) 0.7274(2) 0.0471(7) Uani 1 1 d . . . . .
H60 H 1.279275 0.547288 0.756808 0.057 Uiso 1 1 calc R . . . .
C61 C 1.20251(19) 0.58389(19) 0.64555(18) 0.0370(6) Uani 1 1 d . . . . .
H61 H 1.202466 0.525639 0.619240 0.044 Uiso 1 1 calc R . . . .
C62 C 0.97080(19) 0.44907(18) 0.50511(17) 0.0339(6) Uani 1 1 d . . . . .
H62 H 0.964308 0.387829 0.522576 0.041 Uiso 1 1 calc R . . . .
C63 C 0.96475(17) 0.57018(17) 0.41583(15) 0.0291(5) Uani 1 1 d . . . . .
H63 H 0.910773 0.610952 0.400992 0.035 Uiso 1 1 calc R . . . .
C64 C 1.02635(17) 0.57074(18) 0.34198(16) 0.0297(5) Uani 1 1 d . . . . .
C65 C 1.09631(18) 0.50610(19) 0.34110(17) 0.0353(6) Uani 1 1 d . . . . .
H65 H 1.106749 0.465077 0.388583 0.042 Uiso 1 1 calc R . . . .
C66 C 1.15064(18) 0.5009(2) 0.27212(18) 0.0393(6) Uani 1 1 d . . . . .
H66 H 1.197452 0.456155 0.272116 0.047 Uiso 1 1 calc R . . . .
C67 C 1.13677(18) 0.5606(2) 0.20371(18) 0.0403(6) Uani 1 1 d . . . . .
H67 H 1.174703 0.557445 0.156836 0.048 Uiso 1 1 calc R . . . .
C68 C 1.06769(18) 0.6257(2) 0.20242(16) 0.0349(6) Uani 1 1 d . . . . .
C69 C 1.00996(17) 0.63033(18) 0.27076(16) 0.0305(5) Uani 1 1 d . . . . .
C70 C 1.0555(2) 0.6898(2) 0.12813(18) 0.0457(7) Uani 1 1 d . . . . .
H70 H 1.016619 0.740741 0.133571 0.055 Uiso 1 1 calc R . . . .
C71 C 0.92802(18) 0.69231(18) 0.26278(16) 0.0326(6) Uani 1 1 d . . . . .
C72 C 0.9265(2) 0.7684(2) 0.31536(19) 0.0425(7) Uani 1 1 d . . . . .
H72 H 0.976762 0.779857 0.357834 0.051 Uiso 1 1 calc R . . . .
C73 C 0.8529(2) 0.8283(2) 0.3069(2) 0.0527(8) Uani 1 1 d . . . . .
H73 H 0.853288 0.880714 0.342766 0.063 Uiso 1 1 calc R . . . .
C74 C 0.7791(2) 0.8116(2) 0.2465(2) 0.0530(8) Uani 1 1 d . . . . .
H74 H 0.728107 0.851862 0.241470 0.064 Uiso 1 1 calc R . . . .
C75 C 0.7794(2) 0.7356(2) 0.1929(2) 0.0456(7) Uani 1 1 d . . . . .
H75 H 0.728370 0.724798 0.151098 0.055 Uiso 1 1 calc R . . . .
C76 C 0.85334(18) 0.6748(2) 0.19942(17) 0.0349(5) Uani 1 1 d . . . . .
C77 C 0.85510(17) 0.59706(19) 0.13724(17) 0.0345(6) Uani 1 1 d . . . . .
C78 C 0.87237(18) 0.5081(2) 0.16553(19) 0.0385(6) Uani 1 1 d . . . . .
H78 H 0.880889 0.495317 0.226262 0.046 Uiso 1 1 calc R . . . .
C79 C 0.8772(2) 0.4383(2) 0.1055(2) 0.0468(7) Uani 1 1 d . . . . .
H79 H 0.887790 0.377921 0.125458 0.056 Uiso 1 1 calc R . . . .
C80 C 0.8666(2) 0.4560(3) 0.0167(2) 0.0536(8) Uani 1 1 d . . . . .
H80 H 0.872191 0.408489 -0.024163 0.064 Uiso 1 1 calc R . . . .
C81 C 0.8479(2) 0.5435(3) -0.0117(2) 0.0558(9) Uani 1 1 d . . . . .
H81 H 0.839166 0.555989 -0.072509 0.067 Uiso 1 1 calc R . . . .
C82 C 0.8418(2) 0.6130(2) 0.0476(2) 0.0460(7) Uani 1 1 d . . . . .
H82 H 0.828208 0.672679 0.027055 0.055 Uiso 1 1 calc R . . . .


_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 1.4873(18) . ?
P1 C6 1.815(2) . ?
P1 C12 1.815(3) . ?
P1 C13 1.861(2) . ?
O2 C21 1.356(3) . ?
O2 C22 1.461(3) . ?
O3 C29 1.210(4) . ?
N1 C13 1.481(3) . ?
N1 C21 1.265(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(5) . ?
C7 C12 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C13 C14 1.552(3) . ?
C13 C22 1.579(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(4) . ?
C15 C16 1.405(4) . ?
C15 C20 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.516(4) . ?
C23 C24 1.400(4) . ?
C23 C28 1.402(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 C28 1.409(4) . ?
C27 C29 1.488(4) . ?
C28 C30 1.496(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 C35 1.407(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(4) . ?
C35 C36 1.493(4) . ?
C36 C37 1.399(4) . ?
C36 C41 1.400(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
P2 O4 1.4898(19) . ?
P2 C47 1.812(3) . ?
P2 C48 1.810(3) . ?
P2 C54 1.864(2) . ?
O5 C62 1.355(3) . ?
O5 C63 1.464(3) . ?
O6 C70 1.207(4) . ?
N2 C54 1.480(3) . ?
N2 C62 1.266(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C42 C47 1.396(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(4) . ?
C48 C49 1.401(4) . ?
C48 C53 1.389(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.550(3) . ?
C54 C63 1.585(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(3) . ?
C56 C57 1.383(4) . ?
C56 C61 1.396(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 1.0000 . ?
C63 C64 1.512(3) . ?
C64 C65 1.398(4) . ?
C64 C69 1.408(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(4) . ?
C68 C69 1.408(4) . ?
C68 C70 1.481(4) . ?
C69 C71 1.501(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(4) . ?
C71 C76 1.416(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(4) . ?
C76 C77 1.496(4) . ?
C77 C78 1.398(4) . ?
C77 C82 1.394(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(5) . ?
C82 H82 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 C6 109.39(11) . . ?
O1 P1 C12 112.28(12) . . ?
O1 P1 C13 109.55(11) . . ?
C6 P1 C12 106.97(11) . . ?
C6 P1 C13 107.83(11) . . ?
C12 P1 C13 110.68(11) . . ?
C21 O2 C22 106.08(19) . . ?
C21 N1 C13 106.2(2) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.1(3) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 P1 115.27(19) . . ?
C5 C6 P1 125.69(19) . . ?
C5 C6 C1 119.0(2) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C12 119.3(3) . . ?
C12 C7 H7 120.3 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 P1 115.7(2) . . ?
C11 C12 P1 124.9(2) . . ?
C11 C12 C7 119.5(3) . . ?
N1 C13 P1 108.65(16) . . ?
N1 C13 C14 111.7(2) . . ?
N1 C13 C22 104.20(18) . . ?
C14 C13 P1 109.80(16) . . ?
C14 C13 C22 113.56(19) . . ?
C22 C13 P1 108.71(16) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 115.9(2) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C16 C15 C14 119.3(3) . . ?
C20 C15 C14 122.5(2) . . ?
C20 C15 C16 118.3(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
O2 C21 H21 120.0 . . ?
N1 C21 O2 119.9(2) . . ?
N1 C21 H21 120.0 . . ?
O2 C22 C13 102.26(18) . . ?
O2 C22 H22 109.0 . . ?
O2 C22 C23 107.7(2) . . ?
C13 C22 H22 109.0 . . ?
C23 C22 C13 119.3(2) . . ?
C23 C22 H22 109.0 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 C28 119.5(2) . . ?
C28 C23 C22 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 C29 118.8(3) . . ?
C28 C27 C29 120.7(3) . . ?
C23 C28 C27 118.8(2) . . ?
C23 C28 C30 121.2(2) . . ?
C27 C28 C30 119.8(2) . . ?
O3 C29 C27 123.9(4) . . ?
O3 C29 H29 118.0 . . ?
C27 C29 H29 118.0 . . ?
C31 C30 C28 120.4(2) . . ?
C31 C30 C35 118.9(2) . . ?
C35 C30 C28 120.6(2) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(3) . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C36 122.7(2) . . ?
C34 C35 C30 118.6(3) . . ?
C34 C35 C36 118.7(2) . . ?
C37 C36 C35 122.4(2) . . ?
C37 C36 C41 117.9(3) . . ?
C41 C36 C35 119.6(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
O4 P2 C47 111.14(12) . . ?
O4 P2 C48 112.22(12) . . ?
O4 P2 C54 109.36(11) . . ?
C47 P2 C54 107.54(11) . . ?
C48 P2 C47 105.05(12) . . ?
C48 P2 C54 111.39(12) . . ?
C62 O5 C63 105.88(19) . . ?
C62 N2 C54 106.7(2) . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C47 120.0(3) . . ?
C47 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 P2 117.6(2) . . ?
C42 C47 C46 118.7(3) . . ?
C46 C47 P2 123.5(2) . . ?
C49 C48 P2 113.8(2) . . ?
C53 C48 P2 126.1(2) . . ?
C53 C48 C49 120.1(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 118.6(3) . . ?
C48 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
N2 C54 P2 110.19(16) . . ?
N2 C54 C55 112.3(2) . . ?
N2 C54 C63 103.65(18) . . ?
C55 C54 P2 109.03(16) . . ?
C55 C54 C63 113.86(19) . . ?
C63 C54 P2 107.62(16) . . ?
C54 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 C54 115.7(2) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C57 C56 C55 122.3(2) . . ?
C57 C56 C61 117.9(2) . . ?
C61 C56 C55 119.8(2) . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 120.9(3) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(3) . . ?
C61 C60 H60 119.8 . . ?
C56 C61 H61 119.5 . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
O5 C62 H62 120.1 . . ?
N2 C62 O5 119.9(2) . . ?
N2 C62 H62 120.1 . . ?
O5 C63 C54 102.46(18) . . ?
O5 C63 H63 109.6 . . ?
O5 C63 C64 107.7(2) . . ?
C54 C63 H63 109.6 . . ?
C64 C63 C54 117.5(2) . . ?
C64 C63 H63 109.6 . . ?
C65 C64 C63 119.3(2) . . ?
C65 C64 C69 119.3(2) . . ?
C69 C64 C63 121.2(2) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(2) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 C70 119.1(2) . . ?
C69 C68 C70 120.5(3) . . ?
C64 C69 C68 118.7(2) . . ?
C64 C69 C71 121.4(2) . . ?
C68 C69 C71 119.7(2) . . ?
O6 C70 C68 124.3(3) . . ?
O6 C70 H70 117.9 . . ?
C68 C70 H70 117.9 . . ?
C72 C71 C69 120.1(2) . . ?
C72 C71 C76 119.8(2) . . ?
C76 C71 C69 120.1(2) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(3) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(3) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 C77 121.5(2) . . ?
C75 C76 C71 118.1(3) . . ?
C75 C76 C77 120.3(2) . . ?
C78 C77 C76 122.3(2) . . ?
C82 C77 C76 119.6(3) . . ?
C82 C77 C78 118.1(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.3(3) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.5(3) . . ?
C82 C81 H81 119.8 . . ?
C77 C82 H82 119.4 . . ?
C81 C82 C77 121.1(3) . . ?
C81 C82 H82 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
P1 C13 C14 C15 49.0(3) . . . . ?
P1 C13 C22 O2 -104.67(18) . . . . ?
P1 C13 C22 C23 136.66(19) . . . . ?
O1 P1 C6 C1 5.6(2) . . . . ?
O1 P1 C6 C5 -171.7(2) . . . . ?
O1 P1 C12 C7 2.0(2) . . . . ?
O1 P1 C12 C11 -178.8(2) . . . . ?
O1 P1 C13 N1 168.76(15) . . . . ?
O1 P1 C13 C14 46.35(19) . . . . ?
O1 P1 C13 C22 -78.43(17) . . . . ?
O2 C22 C23 C24 -46.0(3) . . . . ?
O2 C22 C23 C28 126.1(2) . . . . ?
N1 C13 C14 C15 -71.6(3) . . . . ?
N1 C13 C22 O2 11.1(2) . . . . ?
N1 C13 C22 C23 -107.6(2) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 P1 -175.9(2) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 P1 176.7(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C6 P1 C12 C7 -118.0(2) . . . . ?
C6 P1 C12 C11 61.2(2) . . . . ?
C6 P1 C13 N1 -72.27(18) . . . . ?
C6 P1 C13 C14 165.31(16) . . . . ?
C6 P1 C13 C22 40.54(18) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C7 C12 P1 179.9(2) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 P1 -179.0(2) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 P1 C6 C1 127.4(2) . . . . ?
C12 P1 C6 C5 -49.8(2) . . . . ?
C12 P1 C13 N1 44.41(19) . . . . ?
C12 P1 C13 C14 -78.00(18) . . . . ?
C12 P1 C13 C22 157.23(15) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C13 P1 C6 C1 -113.5(2) . . . . ?
C13 P1 C6 C5 69.3(2) . . . . ?
C13 P1 C12 C7 124.80(19) . . . . ?
C13 P1 C12 C11 -56.0(2) . . . . ?
C13 N1 C21 O2 1.3(3) . . . . ?
C13 C14 C15 C16 -114.6(3) . . . . ?
C13 C14 C15 C20 65.3(3) . . . . ?
C13 C22 C23 C24 69.8(3) . . . . ?
C13 C22 C23 C28 -118.0(3) . . . . ?
C14 C13 C22 O2 132.8(2) . . . . ?
C14 C13 C22 C23 14.1(3) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C20 C19 -180.0(2) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 C15 1.3(4) . . . . ?
C20 C15 C16 C17 -1.0(4) . . . . ?
C21 O2 C22 C13 -10.4(2) . . . . ?
C21 O2 C22 C23 116.2(2) . . . . ?
C21 N1 C13 P1 107.9(2) . . . . ?
C21 N1 C13 C14 -130.8(2) . . . . ?
C21 N1 C13 C22 -7.9(3) . . . . ?
C22 O2 C21 N1 6.5(3) . . . . ?
C22 C13 C14 C15 171.0(2) . . . . ?
C22 C23 C24 C25 172.7(3) . . . . ?
C22 C23 C28 C27 -173.2(2) . . . . ?
C22 C23 C28 C30 2.8(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C23 C28 C30 C31 76.9(3) . . . . ?
C23 C28 C30 C35 -104.3(3) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
C24 C23 C28 C30 175.0(2) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C26 C27 C29 178.9(3) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C26 C27 C28 C30 -174.9(2) . . . . ?
C26 C27 C29 O3 9.4(5) . . . . ?
C27 C28 C30 C31 -107.1(3) . . . . ?
C27 C28 C30 C35 71.6(3) . . . . ?
C28 C23 C24 C25 0.4(4) . . . . ?
C28 C27 C29 O3 -171.1(3) . . . . ?
C28 C30 C31 C32 177.9(3) . . . . ?
C28 C30 C35 C34 -177.1(2) . . . . ?
C28 C30 C35 C36 2.4(4) . . . . ?
C29 C27 C28 C23 -178.4(2) . . . . ?
C29 C27 C28 C30 5.6(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C30 C35 C36 C37 52.4(4) . . . . ?
C30 C35 C36 C41 -130.3(3) . . . . ?
C31 C30 C35 C34 1.6(4) . . . . ?
C31 C30 C35 C36 -178.8(2) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -1.4(4) . . . . ?
C33 C34 C35 C36 179.0(3) . . . . ?
C34 C35 C36 C37 -128.0(3) . . . . ?
C34 C35 C36 C41 49.2(4) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C35 C36 C37 C38 177.1(3) . . . . ?
C35 C36 C41 C40 -177.2(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C36 C41 C40 0.2(4) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C36 -0.1(5) . . . . ?
C41 C36 C37 C38 -0.2(4) . . . . ?
P2 C48 C49 C50 177.9(2) . . . . ?
P2 C48 C53 C52 -178.5(2) . . . . ?
P2 C54 C55 C56 64.9(2) . . . . ?
P2 C54 C63 O5 -105.23(17) . . . . ?
P2 C54 C63 C64 136.96(19) . . . . ?
O4 P2 C47 C42 13.0(2) . . . . ?
O4 P2 C47 C46 -163.6(2) . . . . ?
O4 P2 C48 C49 21.4(2) . . . . ?
O4 P2 C48 C53 -161.0(2) . . . . ?
O4 P2 C54 N2 174.72(16) . . . . ?
O4 P2 C54 C55 51.04(19) . . . . ?
O4 P2 C54 C63 -72.91(18) . . . . ?
O5 C63 C64 C65 -48.9(3) . . . . ?
O5 C63 C64 C69 126.0(2) . . . . ?
N2 C54 C55 C56 -57.5(3) . . . . ?
N2 C54 C63 O5 11.5(2) . . . . ?
N2 C54 C63 C64 -106.3(2) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C42 C47 P2 -175.5(2) . . . . ?
C43 C42 C47 C46 1.2(4) . . . . ?
C43 C44 C45 C46 1.0(5) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C45 C46 C47 P2 175.7(2) . . . . ?
C45 C46 C47 C42 -0.8(4) . . . . ?
C47 P2 C48 C49 -99.5(2) . . . . ?
C47 P2 C48 C53 78.2(3) . . . . ?
C47 P2 C54 N2 -64.49(18) . . . . ?
C47 P2 C54 C55 171.83(16) . . . . ?
C47 P2 C54 C63 47.88(19) . . . . ?
C47 C42 C43 C44 -0.5(5) . . . . ?
C48 P2 C47 C42 134.5(2) . . . . ?
C48 P2 C47 C46 -42.0(3) . . . . ?
C48 P2 C54 N2 50.1(2) . . . . ?
C48 P2 C54 C55 -73.57(19) . . . . ?
C48 P2 C54 C63 162.48(16) . . . . ?
C48 C49 C50 C51 0.9(5) . . . . ?
C49 C48 C53 C52 -0.9(4) . . . . ?
C49 C50 C51 C52 -0.9(5) . . . . ?
C50 C51 C52 C53 0.0(5) . . . . ?
C51 C52 C53 C48 0.9(5) . . . . ?
C53 C48 C49 C50 0.1(4) . . . . ?
C54 P2 C47 C42 -106.7(2) . . . . ?
C54 P2 C47 C46 76.8(2) . . . . ?
C54 P2 C48 C49 144.35(19) . . . . ?
C54 P2 C48 C53 -38.0(3) . . . . ?
C54 N2 C62 O5 1.4(3) . . . . ?
C54 C55 C56 C57 -101.9(3) . . . . ?
C54 C55 C56 C61 79.1(3) . . . . ?
C54 C63 C64 C65 66.0(3) . . . . ?
C54 C63 C64 C69 -119.1(3) . . . . ?
C55 C54 C63 O5 133.8(2) . . . . ?
C55 C54 C63 C64 16.0(3) . . . . ?
C55 C56 C57 C58 179.1(2) . . . . ?
C55 C56 C61 C60 -179.7(3) . . . . ?
C56 C57 C58 C59 1.4(4) . . . . ?
C57 C56 C61 C60 1.3(4) . . . . ?
C57 C58 C59 C60 -0.1(5) . . . . ?
C58 C59 C60 C61 -0.5(5) . . . . ?
C59 C60 C61 C56 -0.1(5) . . . . ?
C61 C56 C57 C58 -2.0(4) . . . . ?
C62 O5 C63 C54 -10.8(2) . . . . ?
C62 O5 C63 C64 113.8(2) . . . . ?
C62 N2 C54 P2 106.7(2) . . . . ?
C62 N2 C54 C55 -131.5(2) . . . . ?
C62 N2 C54 C63 -8.2(3) . . . . ?
C63 O5 C62 N2 6.8(3) . . . . ?
C63 C54 C55 C56 -174.9(2) . . . . ?
C63 C64 C65 C66 176.2(2) . . . . ?
C63 C64 C69 C68 -177.8(2) . . . . ?
C63 C64 C69 C71 -3.2(4) . . . . ?
C64 C65 C66 C67 0.8(4) . . . . ?
C64 C69 C71 C72 74.4(4) . . . . ?
C64 C69 C71 C76 -107.7(3) . . . . ?
C65 C64 C69 C68 -3.0(4) . . . . ?
C65 C64 C69 C71 171.7(2) . . . . ?
C65 C66 C67 C68 -0.8(4) . . . . ?
C66 C67 C68 C69 -1.0(4) . . . . ?
C66 C67 C68 C70 179.2(3) . . . . ?
C67 C68 C69 C64 2.9(4) . . . . ?
C67 C68 C69 C71 -171.8(2) . . . . ?
C67 C68 C70 O6 12.1(5) . . . . ?
C68 C69 C71 C72 -111.0(3) . . . . ?
C68 C69 C71 C76 66.8(3) . . . . ?
C69 C64 C65 C66 1.2(4) . . . . ?
C69 C68 C70 O6 -167.7(3) . . . . ?
C69 C71 C72 C73 177.8(3) . . . . ?
C69 C71 C76 C75 -178.5(2) . . . . ?
C69 C71 C76 C77 -2.1(4) . . . . ?
C70 C68 C69 C64 -177.3(3) . . . . ?
C70 C68 C69 C71 8.0(4) . . . . ?
C71 C72 C73 C74 1.0(5) . . . . ?
C71 C76 C77 C78 53.7(4) . . . . ?
C71 C76 C77 C82 -124.5(3) . . . . ?
C72 C71 C76 C75 -0.7(4) . . . . ?
C72 C71 C76 C77 175.7(3) . . . . ?
C72 C73 C74 C75 -1.2(5) . . . . ?
C73 C74 C75 C76 0.4(5) . . . . ?
C74 C75 C76 C71 0.5(4) . . . . ?
C74 C75 C76 C77 -175.9(3) . . . . ?
C75 C76 C77 C78 -130.0(3) . . . . ?
C75 C76 C77 C82 51.8(4) . . . . ?
C76 C71 C72 C73 -0.1(4) . . . . ?
C76 C77 C78 C79 -177.3(2) . . . . ?
C76 C77 C82 C81 176.5(3) . . . . ?
C77 C78 C79 C80 1.2(4) . . . . ?
C78 C77 C82 C81 -1.8(4) . . . . ?
C78 C79 C80 C81 -2.3(5) . . . . ?
C79 C80 C81 C82 1.4(5) . . . . ?
C80 C81 C82 C77 0.6(5) . . . . ?
C82 C77 C78 C79 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8531(15)
2 0.1469(15)

####################################################################### 
# 
# 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_cu_221208_hf_ph_model_dr_sq
_database_code_depnum_ccdc_archive 'CCDC 2241542'
loop_
_audit_author_name
_audit_author_address
Fen
;zhejiang university
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 N O3 P'
_chemical_formula_sum            'C41 H32 N O3 P'
_chemical_formula_weight         617.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7964(3)
_cell_length_b                   25.0930(6)
_cell_length_c                   10.7544(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3723.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1403 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.7755.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35451
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.122
_diffrn_reflns_theta_min         4.111
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'zju Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6163
_reflns_number_total             6754
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 2511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33497(4) 0.66163(2) 0.85289(5) 0.04860(14) Uani 1 1 d . . . . .
O1 O 0.82389(19) 0.68995(17) 0.7543(4) 0.1659(16) Uani 1 1 d . . . . .
O2 O 0.39421(12) 0.55547(6) 0.59720(17) 0.0650(4) Uani 1 1 d . . . . .
O3 O 0.40011(13) 0.70823(7) 0.84282(17) 0.0698(4) Uani 1 1 d . . . . .
N1 N 0.26577(12) 0.57820(7) 0.71499(16) 0.0500(4) Uani 1 1 d . . . . .
C1 C 0.7560(2) 0.65088(15) 0.3425(4) 0.0953(9) Uani 1 1 d . . . . .
H1 H 0.772135 0.686265 0.327189 0.114 Uiso 1 1 calc R U . . .
C2 C 0.8176(3) 0.6111(2) 0.3038(5) 0.1253(14) Uani 1 1 d . . . . .
H2 H 0.874791 0.619742 0.262628 0.150 Uiso 1 1 calc R U . . .
C3 C 0.7950(4) 0.5589(2) 0.3258(5) 0.1249(15) Uani 1 1 d . . . . .
H3 H 0.836856 0.532060 0.299540 0.150 Uiso 1 1 calc R U . . .
C4 C 0.7105(4) 0.54584(15) 0.3866(3) 0.1041(12) Uani 1 1 d . . . . .
H4 H 0.695665 0.510275 0.401710 0.125 Uiso 1 1 calc R U . . .
C5 C 0.6477(2) 0.58524(12) 0.4253(2) 0.0770(7) Uani 1 1 d . . . . .
H5 H 0.590455 0.576086 0.465604 0.092 Uiso 1 1 calc R U . . .
C6 C 0.66976(19) 0.63909(11) 0.4042(2) 0.0669(6) Uani 1 1 d . . . . .
C7 C 0.60352(16) 0.68322(10) 0.4407(2) 0.0597(5) Uani 1 1 d . . . . .
C8 C 0.58008(19) 0.72195(12) 0.3515(3) 0.0749(7) Uani 1 1 d . . . . .
H8 H 0.604510 0.718556 0.271320 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5221(2) 0.76463(12) 0.3795(3) 0.0832(9) Uani 1 1 d . . . . .
H9 H 0.506129 0.789198 0.318124 0.100 Uiso 1 1 calc R U . . .
C10 C 0.4878(2) 0.77109(11) 0.4980(3) 0.0822(8) Uani 1 1 d . . . . .
H10 H 0.450310 0.800718 0.517581 0.099 Uiso 1 1 calc R U . . .
C11 C 0.50863(18) 0.73375(10) 0.5884(3) 0.0696(6) Uani 1 1 d . . . . .
H11 H 0.484627 0.738315 0.668507 0.084 Uiso 1 1 calc R U . . .
C12 C 0.56550(15) 0.68911(9) 0.5608(2) 0.0561(5) Uani 1 1 d . . . . .
C13 C 0.58411(14) 0.64921(8) 0.6620(2) 0.0523(5) Uani 1 1 d . . . . .
C14 C 0.67287(17) 0.64813(11) 0.7249(2) 0.0648(6) Uani 1 1 d . . . . .
C15 C 0.68982(18) 0.60970(12) 0.8166(3) 0.0745(7) Uani 1 1 d . . . . .
H15 H 0.748893 0.609243 0.858245 0.089 Uiso 1 1 calc R U . . .
C16 C 0.62067(19) 0.57290(11) 0.8456(3) 0.0709(6) Uani 1 1 d . . . . .
H16 H 0.632963 0.547126 0.905711 0.085 Uiso 1 1 calc R U . . .
C17 C 0.53255(17) 0.57409(9) 0.7855(2) 0.0582(5) Uani 1 1 d . . . . .
H17 H 0.485601 0.548937 0.805639 0.070 Uiso 1 1 calc R U . . .
C18 C 0.51250(14) 0.61217(8) 0.69538(19) 0.0488(4) Uani 1 1 d . . . . .
C19 C 0.7489(2) 0.68760(16) 0.6988(4) 0.0953(10) Uani 1 1 d . . . . .
H19 H 0.738068 0.712157 0.635541 0.114 Uiso 1 1 calc R U . . .
C20 C 0.41560(15) 0.61096(8) 0.63002(19) 0.0499(4) Uani 1 1 d . . . . .
H20 H 0.420989 0.631661 0.553052 0.060 Uiso 1 1 calc R U . . .
C21 C 0.31061(16) 0.54342(9) 0.6552(2) 0.0568(5) Uani 1 1 d . . . . .
H21 H 0.286082 0.508949 0.650628 0.068 Uiso 1 1 calc R U . . .
C22 C 0.32044(13) 0.62831(8) 0.69891(18) 0.0446(4) Uani 1 1 d . . . . .
C23 C 0.26242(16) 0.66877(9) 0.61925(19) 0.0550(5) Uani 1 1 d . . . . .
H23A H 0.204156 0.678362 0.664501 0.066 Uiso 1 1 calc R U . . .
H23B H 0.301080 0.700844 0.610503 0.066 Uiso 1 1 calc R U . . .
C24 C 0.23329(17) 0.65039(9) 0.4915(2) 0.0579(5) Uani 1 1 d . . . . .
C25 C 0.2804(2) 0.66892(13) 0.3864(2) 0.0788(8) Uani 1 1 d . . . . .
H25 H 0.333818 0.691217 0.395335 0.095 Uiso 1 1 calc R U . . .
C26 C 0.2503(4) 0.6552(2) 0.2700(3) 0.1124(14) Uani 1 1 d . . . . .
H26 H 0.283091 0.668152 0.200760 0.135 Uiso 1 1 calc R U . . .
C27 C 0.1726(4) 0.6227(2) 0.2548(3) 0.1210(16) Uani 1 1 d . . . . .
H27 H 0.151632 0.613981 0.175121 0.145 Uiso 1 1 calc R U . . .
C28 C 0.1247(3) 0.60257(16) 0.3568(4) 0.1062(12) Uani 1 1 d . . . . .
H28 H 0.072479 0.579547 0.346180 0.127 Uiso 1 1 calc R U . . .
C29 C 0.1546(2) 0.61679(12) 0.4755(3) 0.0792(7) Uani 1 1 d . . . . .
H29 H 0.121648 0.603709 0.544506 0.095 Uiso 1 1 calc R U . . .
C30 C 0.21502(17) 0.68072(9) 0.90491(19) 0.0541(5) Uani 1 1 d . . . . .
C31 C 0.13191(17) 0.64969(10) 0.8925(2) 0.0649(6) Uani 1 1 d . . . . .
H31 H 0.135136 0.617099 0.851498 0.078 Uiso 1 1 calc R U . . .
C32 C 0.0443(2) 0.66717(14) 0.9410(3) 0.0833(8) Uani 1 1 d . . . . .
H32 H -0.011308 0.646841 0.929495 0.100 Uiso 1 1 calc R U . . .
C33 C 0.0392(3) 0.71397(16) 1.0054(3) 0.0961(11) Uani 1 1 d . . . . .
H33 H -0.019319 0.725031 1.039655 0.115 Uiso 1 1 calc R U . . .
C34 C 0.1201(3) 0.74430(14) 1.0190(3) 0.0963(11) Uani 1 1 d . . . . .
H34 H 0.116378 0.776053 1.063358 0.116 Uiso 1 1 calc R U . . .
C35 C 0.2089(2) 0.72873(11) 0.9677(2) 0.0737(7) Uani 1 1 d . . . . .
H35 H 0.263225 0.750406 0.975802 0.088 Uiso 1 1 calc R U . . .
C36 C 0.37407(17) 0.61600(10) 0.9723(2) 0.0571(5) Uani 1 1 d . . . . .
C37 C 0.3255(2) 0.56925(10) 1.0025(2) 0.0668(6) Uani 1 1 d . . . . .
H37 H 0.273803 0.557636 0.954138 0.080 Uiso 1 1 calc R U . . .
C38 C 0.3547(3) 0.53997(12) 1.1055(3) 0.0957(11) Uani 1 1 d . . . . .
H38 H 0.322659 0.508609 1.126313 0.115 Uiso 1 1 calc R U . . .
C39 C 0.4317(4) 0.55766(18) 1.1770(3) 0.1132(14) Uani 1 1 d . . . . .
H39 H 0.450720 0.538291 1.246623 0.136 Uiso 1 1 calc R U . . .
C40 C 0.4798(3) 0.60323(19) 1.1463(4) 0.1060(12) Uani 1 1 d . . . . .
H40 H 0.532125 0.614564 1.193993 0.127 Uiso 1 1 calc R U . . .
C41 C 0.4510(2) 0.63228(13) 1.0451(3) 0.0807(8) Uani 1 1 d . . . . .
H41 H 0.483836 0.663500 1.025045 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O3 1.4787(16) . ?
P1 C22 1.866(2) . ?
P1 C30 1.811(2) . ?
P1 C36 1.803(2) . ?
O1 C19 1.196(4) . ?
O2 C20 1.466(3) . ?
O2 C21 1.345(3) . ?
N1 C21 1.248(3) . ?
N1 C22 1.476(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C6 C7 1.489(4) . ?
C7 C8 1.403(4) . ?
C7 C12 1.401(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(4) . ?
C12 C13 1.501(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.403(3) . ?
C14 C15 1.399(4) . ?
C14 C19 1.470(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 C20 1.511(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C22 1.569(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.551(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.504(3) . ?
C24 C25 1.385(4) . ?
C24 C29 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(4) . ?
C30 C35 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.359(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(4) . ?
C36 C41 1.381(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 C22 110.77(9) . . ?
O3 P1 C30 111.63(11) . . ?
O3 P1 C36 111.87(11) . . ?
C30 P1 C22 107.12(9) . . ?
C36 P1 C22 112.31(10) . . ?
C36 P1 C30 102.79(10) . . ?
C21 O2 C20 105.93(16) . . ?
C21 N1 C22 106.37(16) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(4) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.8(3) . . ?
C1 C6 C7 119.5(3) . . ?
C5 C6 C7 122.7(2) . . ?
C8 C7 C6 118.4(2) . . ?
C12 C7 C6 123.5(2) . . ?
C12 C7 C8 118.1(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C13 122.3(2) . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C13 118.4(2) . . ?
C14 C13 C12 120.86(19) . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 C12 120.46(18) . . ?
C13 C14 C19 121.3(2) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 C19 118.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C20 121.15(18) . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 C20 119.16(19) . . ?
O1 C19 C14 123.8(3) . . ?
O1 C19 H19 118.1 . . ?
C14 C19 H19 118.1 . . ?
O2 C20 C18 108.01(17) . . ?
O2 C20 H20 108.4 . . ?
O2 C20 C22 102.04(15) . . ?
C18 C20 H20 108.4 . . ?
C18 C20 C22 121.01(17) . . ?
C22 C20 H20 108.4 . . ?
O2 C21 H21 119.8 . . ?
N1 C21 O2 120.42(19) . . ?
N1 C21 H21 119.8 . . ?
N1 C22 P1 109.42(13) . . ?
N1 C22 C20 104.27(15) . . ?
N1 C22 C23 111.02(16) . . ?
C20 C22 P1 116.96(13) . . ?
C23 C22 P1 104.61(13) . . ?
C23 C22 C20 110.65(16) . . ?
C22 C23 H23A 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 116.20(18) . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 C29 118.1(2) . . ?
C29 C24 C23 120.7(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 P1 125.08(16) . . ?
C35 C30 P1 115.9(2) . . ?
C35 C30 C31 118.9(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 119.3(3) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 P1 123.97(18) . . ?
C41 C36 P1 116.5(2) . . ?
C41 C36 C37 119.2(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(3) . . ?
C40 C41 H41 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
P1 C22 C23 C24 -175.49(16) . . . . ?
P1 C30 C31 C32 177.0(2) . . . . ?
P1 C30 C35 C34 -175.2(2) . . . . ?
P1 C36 C37 C38 -172.4(2) . . . . ?
P1 C36 C41 C40 173.1(3) . . . . ?
O2 C20 C22 P1 130.50(14) . . . . ?
O2 C20 C22 N1 9.55(19) . . . . ?
O2 C20 C22 C23 -109.88(18) . . . . ?
O3 P1 C22 N1 172.65(13) . . . . ?
O3 P1 C22 C20 54.45(17) . . . . ?
O3 P1 C22 C23 -68.34(16) . . . . ?
O3 P1 C30 C31 162.1(2) . . . . ?
O3 P1 C30 C35 -21.8(2) . . . . ?
O3 P1 C36 C37 179.18(19) . . . . ?
O3 P1 C36 C41 6.2(2) . . . . ?
N1 C22 C23 C24 -57.6(2) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C6 C7 C8 48.3(4) . . . . ?
C1 C6 C7 C12 -129.7(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C7 178.3(3) . . . . ?
C5 C6 C7 C8 -129.5(3) . . . . ?
C5 C6 C7 C12 52.5(3) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
C6 C7 C8 C9 -177.9(2) . . . . ?
C6 C7 C12 C11 176.0(2) . . . . ?
C6 C7 C12 C13 -3.6(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C7 C12 C13 C14 77.4(3) . . . . ?
C7 C12 C13 C18 -102.6(2) . . . . ?
C8 C7 C12 C11 -2.0(3) . . . . ?
C8 C7 C12 C13 178.4(2) . . . . ?
C8 C9 C10 C11 -2.2(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 1.7(4) . . . . ?
C10 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 -102.2(3) . . . . ?
C11 C12 C13 C18 77.8(3) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
C12 C13 C14 C19 3.2(4) . . . . ?
C12 C13 C18 C17 177.2(2) . . . . ?
C12 C13 C18 C20 0.6(3) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C19 O1 176.2(4) . . . . ?
C13 C18 C20 O2 132.4(2) . . . . ?
C13 C18 C20 C22 -110.7(2) . . . . ?
C14 C13 C18 C17 -2.8(3) . . . . ?
C14 C13 C18 C20 -179.4(2) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C14 C19 O1 -2.4(6) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C13 1.9(3) . . . . ?
C16 C17 C18 C20 178.6(2) . . . . ?
C17 C18 C20 O2 -44.2(2) . . . . ?
C17 C18 C20 C22 72.7(3) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
C18 C13 C14 C19 -176.8(3) . . . . ?
C18 C20 C22 P1 10.7(2) . . . . ?
C18 C20 C22 N1 -110.26(19) . . . . ?
C18 C20 C22 C23 130.3(2) . . . . ?
C19 C14 C15 C16 178.8(3) . . . . ?
C20 O2 C21 N1 4.0(3) . . . . ?
C20 C22 C23 C24 57.7(2) . . . . ?
C21 O2 C20 C18 120.39(19) . . . . ?
C21 O2 C20 C22 -8.2(2) . . . . ?
C21 N1 C22 P1 -133.57(16) . . . . ?
C21 N1 C22 C20 -7.7(2) . . . . ?
C21 N1 C22 C23 111.5(2) . . . . ?
C22 P1 C30 C31 40.6(2) . . . . ?
C22 P1 C30 C35 -143.19(18) . . . . ?
C22 P1 C36 C37 -55.5(2) . . . . ?
C22 P1 C36 C41 131.5(2) . . . . ?
C22 N1 C21 O2 2.7(3) . . . . ?
C22 C23 C24 C25 -105.1(3) . . . . ?
C22 C23 C24 C29 78.8(3) . . . . ?
C23 C24 C25 C26 -175.6(3) . . . . ?
C23 C24 C29 C28 176.1(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 1.7(6) . . . . ?
C27 C28 C29 C24 -1.1(5) . . . . ?
C29 C24 C25 C26 0.6(4) . . . . ?
C30 P1 C22 N1 -65.38(15) . . . . ?
C30 P1 C22 C20 176.42(15) . . . . ?
C30 P1 C22 C23 53.63(16) . . . . ?
C30 P1 C36 C37 59.3(2) . . . . ?
C30 P1 C36 C41 -113.7(2) . . . . ?
C30 C31 C32 C33 -2.4(5) . . . . ?
C31 C30 C35 C34 1.2(4) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C30 -1.9(5) . . . . ?
C35 C30 C31 C32 0.9(4) . . . . ?
C36 P1 C22 N1 46.76(16) . . . . ?
C36 P1 C22 C20 -71.44(17) . . . . ?
C36 P1 C22 C23 165.77(14) . . . . ?
C36 P1 C30 C31 -77.9(2) . . . . ?
C36 P1 C30 C35 98.3(2) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C36 C41 C40 -0.2(4) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C39 C40 C41 C36 -0.5(5) . . . . ?
C41 C36 C37 C38 0.4(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.000 0.500 -0.176 285 50 ' '
2 0.500 1.000 0.176 284 50 ' '
3 0.253 0.350 0.064 18 1 ' '
4 0.747 0.650 0.064 18 1 ' '
5 0.247 0.850 0.935 18 1 ' '
6 0.753 0.150 0.935 18 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
