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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1988878'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H77 N4 P2), 2(C3 H N2), C6 H5 F'
_chemical_formula_sum            'C124 H161 F N12 P4'
_chemical_formula_weight         1962.52
_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'
F F 0.0727 0.0534 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   19.9039(3)
_cell_length_b                   16.3725(2)
_cell_length_c                   38.5734(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.9800(10)
_cell_angle_gamma                90
_cell_volume                     12539.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26592
_cell_measurement_temperature    149.97(10)
_cell_measurement_theta_max      73.7410
_cell_measurement_theta_min      3.4820
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            72764
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.334
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   0.50    4.94    --    0.00  38.00-180.00   52
  2  ω     -8.00  50.00   0.50    4.94    --    0.00  38.00 -90.00  116
  3  ω    -44.00  16.00   0.50    4.94    --    0.00 -38.00  90.00  120
  4  ω    -37.00  -3.00   0.50    4.94    --    0.00 -57.00-150.00   68
  5  ω    -88.00 -16.00   0.50    4.94    --    0.00 -57.00  60.00  144
  6  ω     73.00 175.00   0.50   19.77    --   95.20  15.00 150.00  204
  7  ω      6.00 115.00   0.50   19.77    --   95.20 -61.00-180.00  218
  8  ω    157.00 182.00   0.50   19.77    --   95.20  15.00  90.00   50
  9  ω     88.00 114.00   0.50   19.77    --   95.20 -77.00  90.00   52
 10  ω     24.00  63.00   0.50   19.77    --   95.20 -77.00  90.00   78
 11  ω     80.00 154.00   0.50   19.77    --   95.20  15.00  90.00  148
 12  ω      6.00 101.00   0.50   19.77    --   95.20 -45.00-180.00  190
 13  ω      6.00  90.50   0.50   19.77    --   95.20 -30.00 -60.00  169
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0675993000
_diffrn_orient_matrix_UB_12      -0.0456651000
_diffrn_orient_matrix_UB_13      -0.0004297000
_diffrn_orient_matrix_UB_21      -0.0136317000
_diffrn_orient_matrix_UB_22      -0.0161837000
_diffrn_orient_matrix_UB_23      -0.0391963000
_diffrn_orient_matrix_UB_31      0.0355519000
_diffrn_orient_matrix_UB_32      0.0806822000
_diffrn_orient_matrix_UB_33      -0.0081171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20686
_reflns_number_total             24562
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.601
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         24562
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.074
_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)+(0.0681P)²+20.5340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C136
 1.5 with sigma of 0.002
 H3-C62
 2.55 with sigma of 0.001
3. Rigid bond restraints
 C89A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(C104) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.004 and
sigma for terminal atoms of 0.008
Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C104) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C89A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C18A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H46A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(H46)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(1)
 Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(H88A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=1-FVAR(3)
 Sof(H88)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C58(H58), C114(H114), C105(H105), C55(H55), C32(H32), C117(H117), C29(H29),
 C46(H46), C46(H46A), C79(H79), C76(H76), C102(H102), C91(H91), C20(H20),
 C17(H17), C17(H17A), C43(H43), C88(H88), C88(H88A)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C93(H93A,H93B), C9(H9A,H9B), C8(H8A,H8B),
 C94(H94A,H94B), C67(H67A,H67B), C68(H68A,H68B)
6.c Aromatic/amide H refined with riding coordinates:
 C52(H52), C51(H51), C50(H50), C71(H71), C111(H111), C26(H26), C99(H99),
 C72(H72), C109(H109), C110(H110), C25(H25), C73(H73), C24(H24), C40(H40),
 C97(H97), C83(H83), C39(H39), C98(H98), C38(H38), C85(H85), C84(H84), C65(H65),
  C12(H12), C14(H14), C6(H6), C13(H13), C135(H135), C134(H134), C133(H133),
 C132(H132), C131(H131)
6.d Fitted hexagon refined as free rotating group:
 C136(C135,C134,C133,C132,C131)
6.e Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C115(H11D,H11E,H11F), C31(H31A,H31B,H31C), C75(H75A,
 H75B,H75C), C59(H59A,H59B,H59C), C101(H10A,H10B,H10C), C44(H44A,H44B,H44C),
 C57(H57A,H57B,H57C), C78(H78A,H78B,H78C), C56(H56A,H56B,H56C), C28(H28A,H28B,
 H28C), C87(H87A,H87B,H87C), C106(H10D,H10E,H10F), C118(H11G,H11H,H11I),
 C80(H80A,H80B,H80C), C47(H47A,H47B,H47C), C103(H10G,H10H,H10I), C116(H11J,H11K,
 H11L), C30(H30A,H30B,H30C), C90(H90A,H90B,H90C), C77(H77A,H77B,H77C), C19(H19A,
 H19B,H19C), C54(H54A,H54B,H54C), C33(H33A,H33B,H33C), C92(H92A,H92B,H92C),
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C104(H10J,H10K,H10L), C89(H89A,H89B,
 H89C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C),
 C45A(H45D,H45E,H45F), C18A(H18D,H18E,H18F), C89A(H89D,H89E,H89F)
;
_atom_sites_solution_hydrogens   mixed
_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
P3 P 0.76417(3) 0.80412(4) 0.64074(2) 0.03446(17) Uani 1 1 d . . . . .
P4 P 0.77510(3) 0.64350(4) 0.63593(2) 0.04020(19) Uani 1 1 d . . . . .
P1 P 0.25887(4) 0.15124(4) 0.63633(2) 0.0416(2) Uani 1 1 d . . . . .
P2 P 0.27009(3) 0.31163(4) 0.63857(2) 0.04096(19) Uani 1 1 d . . . . .
N10 N 0.93290(10) 0.80819(12) 0.63926(6) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.42722(10) 0.14842(13) 0.63025(6) 0.0302(5) Uani 1 1 d . . . . .
N7 N 0.60492(10) 0.64329(13) 0.62595(6) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.09357(10) 0.18175(13) 0.64451(6) 0.0318(5) Uani 1 1 d . . . . .
N8 N 0.59679(10) 0.77324(13) 0.63927(6) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.43755(10) 0.27947(13) 0.64261(6) 0.0284(5) Uani 1 1 d . . . . .
N9 N 0.94264(10) 0.67597(13) 0.64905(6) 0.0289(5) Uani 1 1 d . . . . .
N2 N 0.09997(11) 0.31306(13) 0.63327(6) 0.0318(5) Uani 1 1 d . . . . .
C2 C 0.13527(12) 0.24350(15) 0.63852(6) 0.0251(5) Uani 1 1 d . . . . .
C61 C 0.64038(12) 0.71172(15) 0.63382(6) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.39341(12) 0.21788(15) 0.63665(6) 0.0254(5) Uani 1 1 d . . . . .
C81 C 0.63432(12) 0.56751(15) 0.61590(7) 0.0266(5) Uani 1 1 d . . . . .
C63 C 0.89906(12) 0.73791(15) 0.64285(6) 0.0248(5) Uani 1 1 d . . . . .
C95 C 0.90226(12) 0.88101(15) 0.62516(7) 0.0285(5) Uani 1 1 d . . . . .
C60 C 0.71046(12) 0.71828(15) 0.63605(6) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.20581(12) 0.23687(15) 0.63823(6) 0.0251(5) Uani 1 1 d . . . . .
C48 C 0.41922(12) 0.35983(15) 0.65365(7) 0.0268(5) Uani 1 1 d . . . . .
C69 C 0.61708(12) 0.85223(15) 0.65232(7) 0.0283(5) Uani 1 1 d . . . . .
C62 C 0.82832(12) 0.73054(14) 0.64046(6) 0.0255(5) Uani 1 1 d D . . . .
C3 C 0.32293(12) 0.22523(15) 0.63679(6) 0.0258(5) Uani 1 1 d . . . . .
C70 C 0.63429(13) 0.86107(17) 0.68802(7) 0.0328(6) Uani 1 1 d . . . . .
C22 C 0.11537(12) 0.10236(15) 0.65599(7) 0.0299(5) Uani 1 1 d . . . . .
C36 C 0.39536(12) 0.07502(15) 0.61690(7) 0.0295(5) Uani 1 1 d . . . . .
C107 C 0.92274(12) 0.59540(15) 0.65885(7) 0.0277(5) Uani 1 1 d . . . . .
C49 C 0.41161(13) 0.37384(16) 0.68913(7) 0.0297(5) Uani 1 1 d . . . . .
C10 C 0.12890(12) 0.38876(15) 0.62379(7) 0.0286(5) Uani 1 1 d . . . . .
C108 C 0.91355(13) 0.53612(16) 0.63263(7) 0.0315(6) Uani 1 1 d . . . . .
C96 C 0.89121(14) 0.94597(16) 0.64790(7) 0.0328(6) Uani 1 1 d . . . . .
N11 N 0.65291(14) 0.20211(18) 0.62014(9) 0.0550(7) Uani 1 1 d . . . . .
C27 C 0.11589(13) 0.03922(17) 0.63147(7) 0.0332(6) Uani 1 1 d . . . . .
C112 C 0.91205(13) 0.57886(16) 0.69361(7) 0.0323(6) Uani 1 1 d . . . . .
C53 C 0.40870(13) 0.42107(16) 0.62842(7) 0.0303(5) Uani 1 1 d . . . . .
C100 C 0.88350(14) 0.88544(17) 0.58955(7) 0.0353(6) Uani 1 1 d . . . . .
C74 C 0.61921(13) 0.91696(16) 0.62865(7) 0.0320(6) Uani 1 1 d . . . . .
N6 N 0.37416(15) 0.70701(19) 0.61754(9) 0.0585(8) Uani 1 1 d . . . . .
C52 C 0.39008(14) 0.49810(17) 0.63939(8) 0.0358(6) Uani 1 1 d . . . . .
H52 H 0.3829 0.5407 0.6228 0.043 Uiso 1 1 calc R . . . .
C23 C 0.13613(14) 0.09116(17) 0.69104(7) 0.0344(6) Uani 1 1 d . . . . .
C51 C 0.38194(15) 0.51359(17) 0.67397(8) 0.0395(7) Uani 1 1 d . . . . .
H51 H 0.3688 0.5665 0.6810 0.047 Uiso 1 1 calc R . . . .
C50 C 0.39282(14) 0.45223(17) 0.69849(7) 0.0353(6) Uani 1 1 d . . . . .
H50 H 0.3873 0.4640 0.7222 0.042 Uiso 1 1 calc R . . . .
C37 C 0.38811(14) 0.01023(16) 0.63987(7) 0.0333(6) Uani 1 1 d . . . . .
C58 C 0.42092(14) 0.30767(17) 0.71666(7) 0.0352(6) Uani 1 1 d . . . . .
H58 H 0.4355 0.2565 0.7052 0.042 Uiso 1 1 calc R . . . .
C41 C 0.37252(14) 0.07111(17) 0.58180(8) 0.0360(6) Uani 1 1 d . . . . .
C71 C 0.65567(14) 0.93843(18) 0.69949(8) 0.0387(6) Uani 1 1 d . . . . .
H71 H 0.6687 0.9466 0.7234 0.046 Uiso 1 1 calc R . . . .
C34 C 0.49964(13) 0.16396(17) 0.62890(8) 0.0372(6) Uani 1 1 d . . . . .
H34A H 0.5135 0.1605 0.6048 0.045 Uiso 1 1 calc R . . . .
H34B H 0.5266 0.1247 0.6436 0.045 Uiso 1 1 calc R . . . .
C35 C 0.50743(13) 0.25071(18) 0.64303(8) 0.0367(6) Uani 1 1 d . . . . .
H35A H 0.5291 0.2508 0.6669 0.044 Uiso 1 1 calc R . . . .
H35B H 0.5342 0.2849 0.6279 0.044 Uiso 1 1 calc R . . . .
C82 C 0.64893(14) 0.50870(17) 0.64136(8) 0.0353(6) Uani 1 1 d . . . . .
C111 C 0.89262(15) 0.49981(18) 0.70190(8) 0.0399(7) Uani 1 1 d . . . . .
H111 H 0.8852 0.4869 0.7253 0.048 Uiso 1 1 calc R . . . .
C93 C 1.01261(13) 0.70547(17) 0.65338(8) 0.0360(6) Uani 1 1 d . . . . .
H93A H 1.0425 0.6733 0.6391 0.043 Uiso 1 1 calc R . . . .
H93B H 1.0301 0.7031 0.6780 0.043 Uiso 1 1 calc R . . . .
C114 C 0.91765(15) 0.64396(18) 0.72190(7) 0.0370(6) Uani 1 1 d . . . . .
H114 H 0.9344 0.6953 0.7114 0.044 Uiso 1 1 calc R . . . .
C86 C 0.64642(15) 0.55509(18) 0.58106(7) 0.0364(6) Uani 1 1 d . . . . .
C9 C 0.02717(14) 0.29935(18) 0.63533(9) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.0021 0.3111 0.6128 0.047 Uiso 1 1 calc R . . . .
H9B H 0.0090 0.3338 0.6536 0.047 Uiso 1 1 calc R . . . .
C105 C 0.91417(15) 0.94204(18) 0.68634(8) 0.0386(6) Uani 1 1 d . . . . .
H105 H 0.9401 0.8902 0.6904 0.046 Uiso 1 1 calc R . . . .
C8 C 0.02318(13) 0.20913(18) 0.64450(9) 0.0399(7) Uani 1 1 d . . . . .
H8A H 0.0055 0.2015 0.6676 0.048 Uiso 1 1 calc R . . . .
H8B H -0.0059 0.1791 0.6269 0.048 Uiso 1 1 calc R . . . .
C94 C 1.00627(13) 0.79306(17) 0.64070(8) 0.0352(6) Uani 1 1 d . . . . .
H94A H 1.0307 0.8310 0.6571 0.042 Uiso 1 1 calc R . . . .
H94B H 1.0239 0.7991 0.6175 0.042 Uiso 1 1 calc R . . . .
C55 C 0.41757(15) 0.40518(19) 0.59019(7) 0.0377(6) Uani 1 1 d . . . . .
H55 H 0.4180 0.3447 0.5866 0.045 Uiso 1 1 calc R . . . .
C26 C 0.13709(15) -0.03791(17) 0.64347(9) 0.0396(7) Uani 1 1 d . . . . .
H26 H 0.1379 -0.0821 0.6276 0.048 Uiso 1 1 calc R . . . .
C64 C 0.69532(16) 0.21187(18) 0.64206(9) 0.0445(7) Uani 1 1 d . . . . .
C99 C 0.85018(16) 0.9553(2) 0.57744(9) 0.0462(8) Uani 1 1 d . . . . .
H99 H 0.8361 0.9597 0.5535 0.055 Uiso 1 1 calc R . . . .
C72 C 0.65820(16) 1.00319(18) 0.67664(9) 0.0426(7) Uani 1 1 d . . . . .
H72 H 0.6724 1.0554 0.6851 0.051 Uiso 1 1 calc R . . . .
C32 C 0.13903(16) 0.16092(19) 0.71700(8) 0.0425(7) Uani 1 1 d . . . . .
H32 H 0.1347 0.2132 0.7036 0.051 Uiso 1 1 calc R . . . .
C117 C 0.92438(15) 0.55544(18) 0.59497(8) 0.0386(6) Uani 1 1 d . . . . .
H117 H 0.9175 0.6154 0.5915 0.046 Uiso 1 1 calc R . . . .
C109 C 0.89416(14) 0.45823(17) 0.64263(8) 0.0379(6) Uani 1 1 d . . . . .
H109 H 0.8878 0.4167 0.6255 0.045 Uiso 1 1 calc R . . . .
C15 C 0.13836(15) 0.40466(19) 0.58903(8) 0.0396(7) Uani 1 1 d . . . . .
C110 C 0.88400(16) 0.44018(18) 0.67693(9) 0.0423(7) Uani 1 1 d . . . . .
H110 H 0.8711 0.3866 0.6832 0.051 Uiso 1 1 calc R . . . .
C29 C 0.09459(15) 0.05302(19) 0.59345(8) 0.0406(7) Uani 1 1 d . . . . .
H29 H 0.0930 0.1133 0.5893 0.049 Uiso 1 1 calc R . . . .
C67 C 0.53194(13) 0.65796(18) 0.62433(9) 0.0397(7) Uani 1 1 d . . . . .
H67A H 0.5095 0.6204 0.6400 0.048 Uiso 1 1 calc R . . . .
H67B H 0.5116 0.6510 0.6004 0.048 Uiso 1 1 calc R . . . .
C25 C 0.15674(16) -0.05065(19) 0.67791(9) 0.0455(7) Uani 1 1 d . . . . .
H25 H 0.1703 -0.1037 0.6856 0.055 Uiso 1 1 calc R . . . .
C46 C 0.41389(16) 0.01431(19) 0.67779(8) 0.0408(7) Uani 1 1 d . . . . .
H46 H 0.4339 0.0686 0.6843 0.049 Uiso 0.46(2) 1 calc R . P A 1
H46A H 0.4452 0.0622 0.6783 0.049 Uiso 0.54(2) 1 calc R . P A 2
C73 C 0.64038(15) 0.99280(17) 0.64185(8) 0.0403(7) Uani 1 1 d . . . . .
H73 H 0.6425 1.0380 0.6265 0.048 Uiso 1 1 calc R . . . .
C11 C 0.14776(14) 0.44485(18) 0.65033(8) 0.0405(7) Uani 1 1 d . . . . .
C79 C 0.63219(15) 0.79068(19) 0.71364(8) 0.0401(7) Uani 1 1 d . . . . .
H79 H 0.6297 0.7385 0.7001 0.048 Uiso 1 1 calc R . . . .
C7 C 0.33826(17) 0.71969(19) 0.63945(10) 0.0470(8) Uani 1 1 d . . . . .
C76 C 0.60187(15) 0.90679(19) 0.59012(7) 0.0399(7) Uani 1 1 d . . . . .
H76 H 0.5931 0.8475 0.5855 0.048 Uiso 1 1 calc R . . . .
C24 C 0.15701(16) 0.01222(19) 0.70126(8) 0.0428(7) Uani 1 1 d . . . . .
H24 H 0.1716 0.0024 0.7249 0.051 Uiso 1 1 calc R . . . .
C40 C 0.34058(16) -0.0014(2) 0.57037(9) 0.0452(7) Uani 1 1 d . . . . .
H40 H 0.3244 -0.0063 0.5467 0.054 Uiso 1 1 calc R . . . .
C102 C 0.89720(16) 0.8167(2) 0.56428(8) 0.0418(7) Uani 1 1 d . . . . .
H102 H 0.9234 0.7734 0.5775 0.050 Uiso 1 1 calc R . . . .
C68 C 0.52668(14) 0.74545(19) 0.63621(10) 0.0447(7) Uani 1 1 d . . . . .
H68A H 0.4994 0.7784 0.6189 0.054 Uiso 1 1 calc R . . . .
H68B H 0.5063 0.7486 0.6589 0.054 Uiso 1 1 calc R . . . .
C97 C 0.85781(17) 1.01450(18) 0.63423(9) 0.0460(7) Uani 1 1 d . . . . .
H97 H 0.8492 1.0590 0.6491 0.055 Uiso 1 1 calc R . . . .
C83 C 0.67606(17) 0.43488(19) 0.63120(10) 0.0511(8) Uani 1 1 d . . . . .
H83 H 0.6864 0.3936 0.6480 0.061 Uiso 1 1 calc R . . . .
C39 C 0.33234(17) -0.0649(2) 0.59261(10) 0.0504(8) Uani 1 1 d . . . . .
H39 H 0.3101 -0.1131 0.5842 0.060 Uiso 1 1 calc R . . . .
N12 N 0.86824(16) 0.2361(2) 0.65825(12) 0.0800(12) Uani 1 1 d . . . . .
C98 C 0.83715(17) 1.01889(19) 0.59966(10) 0.0518(8) Uani 1 1 d . . . . .
H98 H 0.8137 1.0659 0.5909 0.062 Uiso 1 1 calc R . . . .
C66 C 0.81180(19) 0.2300(2) 0.66255(10) 0.0547(9) Uani 1 1 d . . . . .
C38 C 0.35577(16) -0.06019(18) 0.62706(9) 0.0444(7) Uani 1 1 d . . . . .
H38 H 0.3498 -0.1051 0.6421 0.053 Uiso 1 1 calc R . . . .
C113 C 0.84878(17) 0.6621(2) 0.73551(9) 0.0531(8) Uani 1 1 d . . . . .
H11A H 0.8174 0.6793 0.7162 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.8533 0.7059 0.7528 0.080 Uiso 1 1 calc GR . . . .
H11C H 0.8315 0.6128 0.7462 0.080 Uiso 1 1 calc GR . . . .
C91 C 0.63716(18) 0.5223(2) 0.67920(8) 0.0514(9) Uani 1 1 d . . . . .
H91 H 0.6289 0.5819 0.6826 0.062 Uiso 1 1 calc R . . . .
C20 C 0.13584(18) 0.4284(2) 0.68783(9) 0.0560(9) Uani 1 1 d . . . . .
H20 H 0.1236 0.3695 0.6899 0.067 Uiso 1 1 calc R . . . .
C115 C 0.96764(18) 0.6196(2) 0.75177(9) 0.0508(8) Uani 1 1 d . . . . .
H11D H 0.9532 0.5682 0.7619 0.076 Uiso 1 1 calc GR . . . .
H11E H 0.9696 0.6624 0.7695 0.076 Uiso 1 1 calc GR . . . .
H11F H 1.0124 0.6124 0.7431 0.076 Uiso 1 1 calc GR . . . .
C85 C 0.67374(18) 0.4801(2) 0.57234(10) 0.0523(9) Uani 1 1 d . . . . .
H85 H 0.6826 0.4694 0.5489 0.063 Uiso 1 1 calc R . . . .
C84 C 0.68802(18) 0.4211(2) 0.59725(11) 0.0576(10) Uani 1 1 d . . . . .
H84 H 0.7064 0.3703 0.5907 0.069 Uiso 1 1 calc R . . . .
C17 C 0.11726(19) 0.3438(2) 0.56042(8) 0.0554(9) Uani 1 1 d . . . . .
H17 H 0.0886 0.3032 0.5720 0.067 Uiso 0.73(2) 1 calc R . P B 1
H17A H 0.1025 0.2897 0.5692 0.067 Uiso 0.27(2) 1 calc R . P B 2
C31 C 0.08185(17) 0.1572(2) 0.74092(10) 0.0542(9) Uani 1 1 d . . . . .
H31A H 0.0387 0.1590 0.7271 0.081 Uiso 1 1 calc GR . . . .
H31B H 0.0849 0.2038 0.7569 0.081 Uiso 1 1 calc GR . . . .
H31C H 0.0849 0.1063 0.7543 0.081 Uiso 1 1 calc GR . . . .
C5 C 0.2281(2) 0.7381(2) 0.66185(11) 0.0582(9) Uani 1 1 d . . . . .
C43 C 0.38088(19) 0.1405(2) 0.55649(9) 0.0510(8) Uani 1 1 d . . . . .
H43 H 0.3998 0.1885 0.5699 0.061 Uiso 1 1 calc R . . . .
C65 C 0.74426(18) 0.2248(2) 0.66854(10) 0.0574(9) Uani 1 1 d . . . . .
H65 H 0.7312 0.2303 0.6916 0.069 Uiso 1 1 calc R . . . .
C75 C 0.53841(17) 0.9536(3) 0.57861(10) 0.0575(9) Uani 1 1 d . . . . .
H75A H 0.5011 0.9346 0.5918 0.086 Uiso 1 1 calc GR . . . .
H75B H 0.5274 0.9445 0.5538 0.086 Uiso 1 1 calc GR . . . .
H75C H 0.5457 1.0121 0.5829 0.086 Uiso 1 1 calc GR . . . .
C12 C 0.17752(19) 0.5168(2) 0.64103(13) 0.0635(11) Uani 1 1 d . . . . .
H12 H 0.1903 0.5560 0.6584 0.076 Uiso 1 1 calc R . . . .
C59 C 0.47527(19) 0.3314(2) 0.74459(9) 0.0554(9) Uani 1 1 d . . . . .
H59A H 0.5179 0.3404 0.7339 0.083 Uiso 1 1 calc GR . . . .
H59B H 0.4809 0.2874 0.7618 0.083 Uiso 1 1 calc GR . . . .
H59C H 0.4620 0.3817 0.7561 0.083 Uiso 1 1 calc GR . . . .
C88 C 0.6333(2) 0.6206(2) 0.55369(8) 0.0571(9) Uani 1 1 d . . . . .
H88 H 0.6255 0.6744 0.5651 0.068 Uiso 0.73(2) 1 calc R . P C 1
H88A H 0.6122 0.6633 0.5680 0.068 Uiso 0.27(2) 1 calc R . P C 2
C101 C 0.8310(2) 0.7785(3) 0.54925(9) 0.0610(10) Uani 1 1 d . . . . .
H10A H 0.8033 0.7634 0.5683 0.091 Uiso 1 1 calc GR . . . .
H10B H 0.8410 0.7296 0.5358 0.091 Uiso 1 1 calc GR . . . .
H10C H 0.8066 0.8181 0.5340 0.091 Uiso 1 1 calc GR . . . .
C44 C 0.42921(19) 0.1187(3) 0.52948(10) 0.0588(9) Uani 1 1 d . . . . .
H44A H 0.4735 0.1064 0.5410 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.4331 0.1647 0.5135 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.4124 0.0707 0.5164 0.088 Uiso 1 1 calc GR . . . .
C57 C 0.35507(18) 0.2902(2) 0.73339(10) 0.0576(9) Uani 1 1 d . . . . .
H57A H 0.3415 0.3387 0.7461 0.086 Uiso 1 1 calc GR . . . .
H57B H 0.3615 0.2442 0.7495 0.086 Uiso 1 1 calc GR . . . .
H57C H 0.3199 0.2765 0.7153 0.086 Uiso 1 1 calc GR . . . .
N5 N 0.17034(18) 0.7415(3) 0.65875(13) 0.0969(15) Uani 1 1 d . . . . .
F1 F -0.01652(15) 0.2041(3) 0.55545(11) 0.1492(16) Uani 1 1 d D . . . .
C78 C 0.56994(18) 0.7954(2) 0.73490(10) 0.0587(9) Uani 1 1 d . . . . .
H78A H 0.5708 0.8467 0.7480 0.088 Uiso 1 1 calc GR . . . .
H78B H 0.5702 0.7493 0.7511 0.088 Uiso 1 1 calc GR . . . .
H78C H 0.5291 0.7933 0.7192 0.088 Uiso 1 1 calc GR . . . .
C56 C 0.48409(18) 0.4388(3) 0.57967(9) 0.0620(10) Uani 1 1 d . . . . .
H56A H 0.4829 0.4987 0.5804 0.093 Uiso 1 1 calc GR . . . .
H56B H 0.4917 0.4208 0.5560 0.093 Uiso 1 1 calc GR . . . .
H56C H 0.5207 0.4188 0.5958 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.16935(19) 0.4779(2) 0.58145(11) 0.0636(11) Uani 1 1 d . . . . .
H14 H 0.1772 0.4905 0.5580 0.076 Uiso 1 1 calc R . . . .
C28 C 0.02382(19) 0.0189(3) 0.58488(11) 0.0654(11) Uani 1 1 d . . . . .
H28A H 0.0240 -0.0402 0.5889 0.098 Uiso 1 1 calc GR . . . .
H28B H 0.0099 0.0300 0.5605 0.098 Uiso 1 1 calc GR . . . .
H28C H -0.0078 0.0450 0.5998 0.098 Uiso 1 1 calc GR . . . .
C87 C 0.57381(19) 0.5997(3) 0.52861(10) 0.0615(10) Uani 1 1 d . . . . .
H87A H 0.5824 0.5478 0.5170 0.092 Uiso 1 1 calc GR . . . .
H87B H 0.5674 0.6430 0.5112 0.092 Uiso 1 1 calc GR . . . .
H87C H 0.5331 0.5947 0.5414 0.092 Uiso 1 1 calc GR . . . .
C6 C 0.2979(2) 0.7362(3) 0.66619(11) 0.0636(10) Uani 1 1 d . . . . .
H6 H 0.3188 0.7468 0.6886 0.076 Uiso 1 1 calc R . . . .
C106 C 0.9604(2) 1.0121(2) 0.69662(11) 0.0676(11) Uani 1 1 d . . . . .
H10D H 0.9995 1.0109 0.6825 0.101 Uiso 1 1 calc GR . . . .
H10E H 0.9756 1.0071 0.7212 0.101 Uiso 1 1 calc GR . . . .
H10F H 0.9362 1.0638 0.6928 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.1889(2) 0.5329(2) 0.60733(15) 0.0755(14) Uani 1 1 d . . . . .
H13 H 0.2105 0.5823 0.6016 0.091 Uiso 1 1 calc R . . . .
C118 C 0.8758(2) 0.5109(3) 0.56925(9) 0.0637(10) Uani 1 1 d . . . . .
H11G H 0.8847 0.4520 0.5705 0.096 Uiso 1 1 calc GR . . . .
H11H H 0.8820 0.5304 0.5457 0.096 Uiso 1 1 calc GR . . . .
H11I H 0.8294 0.5215 0.5750 0.096 Uiso 1 1 calc GR . . . .
C80 C 0.69506(19) 0.7877(3) 0.73855(11) 0.0725(12) Uani 1 1 d . . . . .
H80A H 0.7352 0.7939 0.7254 0.109 Uiso 1 1 calc GR . . . .
H80B H 0.6970 0.7352 0.7508 0.109 Uiso 1 1 calc GR . . . .
H80C H 0.6934 0.8322 0.7555 0.109 Uiso 1 1 calc GR . . . .
C47 C 0.4601(2) -0.0554(3) 0.68784(12) 0.0703(12) Uani 1 1 d . . . . .
H47A H 0.4350 -0.1069 0.6858 0.105 Uiso 1 1 calc GR . . . .
H47B H 0.4783 -0.0482 0.7119 0.105 Uiso 1 1 calc GR . . . .
H47C H 0.4971 -0.0567 0.6724 0.105 Uiso 1 1 calc GR . . . .
C103 C 0.9388(2) 0.8454(3) 0.53505(10) 0.0680(11) Uani 1 1 d . . . . .
H10G H 0.9144 0.8885 0.5218 0.102 Uiso 1 1 calc GR . . . .
H10H H 0.9469 0.7994 0.5197 0.102 Uiso 1 1 calc GR . . . .
H10I H 0.9820 0.8669 0.5449 0.102 Uiso 1 1 calc GR . . . .
C116 C 0.9962(2) 0.5355(3) 0.58708(10) 0.0728(12) Uani 1 1 d . . . . .
H11J H 1.0276 0.5662 0.6029 0.109 Uiso 1 1 calc GR . . . .
H11K H 1.0032 0.5505 0.5630 0.109 Uiso 1 1 calc GR . . . .
H11L H 1.0042 0.4768 0.5903 0.109 Uiso 1 1 calc GR . . . .
C30 C 0.1442(2) 0.0162(3) 0.56932(10) 0.0728(12) Uani 1 1 d . . . . .
H30A H 0.1888 0.0402 0.5745 0.109 Uiso 1 1 calc GR . . . .
H30B H 0.1288 0.0277 0.5451 0.109 Uiso 1 1 calc GR . . . .
H30C H 0.1466 -0.0430 0.5729 0.109 Uiso 1 1 calc GR . . . .
C90 C 0.57459(19) 0.4758(3) 0.68900(10) 0.0729(13) Uani 1 1 d . . . . .
H90A H 0.5356 0.4933 0.6739 0.109 Uiso 1 1 calc GR . . . .
H90B H 0.5663 0.4874 0.7133 0.109 Uiso 1 1 calc GR . . . .
H90C H 0.5817 0.4171 0.6861 0.109 Uiso 1 1 calc GR . . . .
C77 C 0.6598(2) 0.9331(4) 0.56865(10) 0.0790(14) Uani 1 1 d . . . . .
H77A H 0.6715 0.9901 0.5739 0.119 Uiso 1 1 calc GR . . . .
H77B H 0.6460 0.9278 0.5439 0.119 Uiso 1 1 calc GR . . . .
H77C H 0.6990 0.8982 0.5744 0.119 Uiso 1 1 calc GR . . . .
C19 C 0.0767(2) 0.4788(3) 0.69876(11) 0.0759(14) Uani 1 1 d . . . . .
H19A H 0.0883 0.5370 0.6983 0.114 Uiso 1 1 calc GR . . . .
H19B H 0.0664 0.4633 0.7223 0.114 Uiso 1 1 calc GR . . . .
H19C H 0.0373 0.4687 0.6827 0.114 Uiso 1 1 calc GR . . . .
C54 C 0.3602(2) 0.4405(4) 0.56688(10) 0.0862(17) Uani 1 1 d . . . . .
H54A H 0.3171 0.4244 0.5757 0.129 Uiso 1 1 calc GR . . . .
H54B H 0.3628 0.4196 0.5432 0.129 Uiso 1 1 calc GR . . . .
H54C H 0.3637 0.5002 0.5667 0.129 Uiso 1 1 calc GR . . . .
C136 C -0.08957(13) 0.1935(2) 0.54736(9) 0.0821(14) Uani 1 1 d D . . . .
C135 C -0.10663(13) 0.1458(2) 0.51827(8) 0.0773(13) Uani 1 1 d G . . . .
H135 H -0.0723 0.1239 0.5051 0.093 Uiso 1 1 calc R . . . .
C134 C -0.17392(16) 0.13015(19) 0.50848(7) 0.0792(13) Uani 1 1 d G . . . .
H134 H -0.1856 0.0975 0.4886 0.095 Uiso 1 1 calc R . . . .
C133 C -0.22415(11) 0.1622(2) 0.52778(9) 0.0900(15) Uani 1 1 d G . . . .
H133 H -0.2701 0.1515 0.5211 0.108 Uiso 1 1 calc R . . . .
C132 C -0.20709(18) 0.2099(2) 0.55687(9) 0.0927(17) Uani 1 1 d G . . . .
H132 H -0.2414 0.2318 0.5701 0.111 Uiso 1 1 calc R . . . .
C131 C -0.1398(2) 0.22558(17) 0.56666(7) 0.102(2) Uani 1 1 d G . . . .
H131 H -0.1281 0.2582 0.5865 0.123 Uiso 1 1 calc R . . . .
C33 C 0.20638(19) 0.1630(3) 0.73885(13) 0.0853(16) Uani 1 1 d . . . . .
H33A H 0.2092 0.1159 0.7546 0.128 Uiso 1 1 calc GR . . . .
H33B H 0.2095 0.2135 0.7525 0.128 Uiso 1 1 calc GR . . . .
H33C H 0.2435 0.1607 0.7235 0.128 Uiso 1 1 calc GR . . . .
C92 C 0.6974(2) 0.4975(4) 0.70357(11) 0.0942(17) Uani 1 1 d . U . . .
H92A H 0.7009 0.4378 0.7043 0.141 Uiso 1 1 calc GR . . . .
H92B H 0.6913 0.5183 0.7270 0.141 Uiso 1 1 calc GR . . . .
H92C H 0.7386 0.5206 0.6951 0.141 Uiso 1 1 calc GR . . . .
C21 C 0.1979(2) 0.4442(4) 0.71260(12) 0.0931(17) Uani 1 1 d . U . . .
H21A H 0.2354 0.4102 0.7058 0.140 Uiso 1 1 calc GR . . . .
H21B H 0.1876 0.4305 0.7364 0.140 Uiso 1 1 calc GR . . . .
H21C H 0.2106 0.5019 0.7115 0.140 Uiso 1 1 calc GR . . . .
C42 C 0.3135(3) 0.1659(4) 0.53850(14) 0.0986(18) Uani 1 1 d . U . . .
H42A H 0.2965 0.1220 0.5230 0.148 Uiso 1 1 calc GR . . . .
H42B H 0.3195 0.2156 0.5249 0.148 Uiso 1 1 calc GR . . . .
H42C H 0.2811 0.1763 0.5560 0.148 Uiso 1 1 calc GR . . . .
C104 C 0.8550(2) 0.9401(4) 0.70884(12) 0.0909(14) Uani 1 1 d . U . . .
H10J H 0.8304 0.9919 0.7065 0.136 Uiso 1 1 calc GR . . . .
H10K H 0.8713 0.9323 0.7332 0.136 Uiso 1 1 calc GR . . . .
H10L H 0.8250 0.8950 0.7015 0.136 Uiso 1 1 calc GR . . . .
C89 C 0.6992(4) 0.6255(7) 0.53176(17) 0.066(3) Uani 0.73(2) 1 d . U P C 1
H89A H 0.7392 0.6332 0.5477 0.099 Uiso 0.73(2) 1 calc GR . P C 1
H89B H 0.6948 0.6716 0.5156 0.099 Uiso 0.73(2) 1 calc GR . P C 1
H89C H 0.7036 0.5747 0.5187 0.099 Uiso 0.73(2) 1 calc GR . P C 1
C16 C 0.0719(3) 0.3781(4) 0.53179(13) 0.1046(19) Uani 1 1 d . U . . .
H16A H 0.0311 0.3997 0.5413 0.157 Uiso 1 1 calc GR . . . .
H16B H 0.0595 0.3350 0.5149 0.157 Uiso 1 1 calc GR . . . .
H16C H 0.0951 0.4221 0.5203 0.157 Uiso 1 1 calc GR . . . .
C18 C 0.1728(4) 0.2939(6) 0.54734(15) 0.068(3) Uani 0.73(2) 1 d . U P B 1
H18A H 0.2018 0.3289 0.5342 0.102 Uiso 0.73(2) 1 calc GR . P B 1
H18B H 0.1537 0.2504 0.5322 0.102 Uiso 0.73(2) 1 calc GR . P B 1
H18C H 0.1994 0.2696 0.5671 0.102 Uiso 0.73(2) 1 calc GR . P B 1
C45 C 0.3504(5) -0.0085(10) 0.6998(3) 0.055(3) Uani 0.46(2) 1 d . U P A 1
H45A H 0.3147 0.0321 0.6952 0.082 Uiso 0.46(2) 1 calc GR . P A 1
H45B H 0.3645 -0.0086 0.7247 0.082 Uiso 0.46(2) 1 calc GR . P A 1
H45C H 0.3335 -0.0627 0.6929 0.082 Uiso 0.46(2) 1 calc GR . P A 1
H2 H 0.268(3) 0.348(4) 0.6072(15) 0.14(2) Uiso 1 1 d . . . . .
C45A C 0.3636(5) 0.0389(10) 0.70259(17) 0.056(4) Uani 0.54(2) 1 d . . P A 2
H45D H 0.3481 0.0947 0.6973 0.085 Uiso 0.54(2) 1 calc GR . P A 2
H45E H 0.3843 0.0369 0.7264 0.085 Uiso 0.54(2) 1 calc GR . P A 2
H45F H 0.3251 0.0015 0.7005 0.085 Uiso 0.54(2) 1 calc GR . P A 2
C18A C 0.1895(11) 0.3405(19) 0.5408(6) 0.083(6) Uani 0.27(2) 1 d . U P B 2
H18D H 0.1947 0.3909 0.5276 0.124 Uiso 0.27(2) 1 calc GR . P B 2
H18E H 0.1890 0.2936 0.5251 0.124 Uiso 0.27(2) 1 calc GR . P B 2
H18F H 0.2273 0.3352 0.5584 0.124 Uiso 0.27(2) 1 calc GR . P B 2
C89A C 0.6807(10) 0.6659(15) 0.5396(5) 0.065(5) Uani 0.27(2) 1 d . U P C 2
H89D H 0.7152 0.6818 0.5577 0.098 Uiso 0.27(2) 1 calc GR . P C 2
H89E H 0.6599 0.7151 0.5290 0.098 Uiso 0.27(2) 1 calc GR . P C 2
H89F H 0.7015 0.6340 0.5217 0.098 Uiso 0.27(2) 1 calc GR . P C 2
H3 H 0.755(2) 0.847(2) 0.6150(16) 0.24(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 P4 2.6463(10) . ?
P3 C60 1.767(3) . ?
P3 C62 1.756(3) . ?
P3 H3 1.22(4) . ?
P4 C60 1.776(3) . ?
P4 C62 1.777(2) . ?
P1 P2 2.6365(10) . ?
P1 C1 1.760(2) . ?
P1 C3 1.758(3) . ?
P2 C1 1.770(3) . ?
P2 C3 1.767(2) . ?
P2 H2 1.35(6) . ?
N10 C63 1.345(3) . ?
N10 C95 1.429(3) . ?
N10 C94 1.478(3) . ?
N3 C4 1.353(3) . ?
N3 C36 1.437(3) . ?
N3 C34 1.468(3) . ?
N7 C61 1.348(3) . ?
N7 C81 1.436(3) . ?
N7 C67 1.469(3) . ?
N1 C2 1.338(3) . ?
N1 C22 1.431(3) . ?
N1 C8 1.471(3) . ?
N8 C61 1.355(3) . ?
N8 C69 1.436(3) . ?
N8 C68 1.465(3) . ?
N4 C4 1.347(3) . ?
N4 C48 1.438(3) . ?
N4 C35 1.467(3) . ?
N9 C63 1.345(3) . ?
N9 C107 1.436(3) . ?
N9 C93 1.473(3) . ?
N2 C2 1.346(3) . ?
N2 C10 1.425(3) . ?
N2 C9 1.474(3) . ?
C2 C1 1.409(3) . ?
C61 C60 1.396(3) . ?
C4 C3 1.408(3) . ?
C81 C82 1.392(4) . ?
C81 C86 1.397(4) . ?
C63 C62 1.410(3) . ?
C95 C96 1.406(4) . ?
C95 C100 1.400(4) . ?
C48 C49 1.406(4) . ?
C48 C53 1.403(4) . ?
C69 C70 1.403(4) . ?
C69 C74 1.402(4) . ?
C70 C71 1.398(4) . ?
C70 C79 1.521(4) . ?
C22 C27 1.402(4) . ?
C22 C23 1.398(4) . ?
C36 C37 1.396(4) . ?
C36 C41 1.400(4) . ?
C107 C108 1.405(4) . ?
C107 C112 1.398(4) . ?
C49 C50 1.392(4) . ?
C49 C58 1.519(4) . ?
C10 C15 1.392(4) . ?
C10 C11 1.407(4) . ?
C108 C117 1.517(4) . ?
C108 C109 1.395(4) . ?
C96 C105 1.522(4) . ?
C96 C97 1.389(4) . ?
N11 C64 1.164(4) . ?
C27 C26 1.400(4) . ?
C27 C29 1.515(4) . ?
C112 C111 1.394(4) . ?
C112 C114 1.524(4) . ?
C53 C52 1.389(4) . ?
C53 C55 1.520(4) . ?
C100 C99 1.387(4) . ?
C100 C102 1.525(4) . ?
C74 C73 1.396(4) . ?
C74 C76 1.511(4) . ?
N6 C7 1.163(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.378(4) . ?
C23 C32 1.518(4) . ?
C23 C24 1.406(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.387(4) . ?
C50 H50 0.9500 . ?
C37 C46 1.518(4) . ?
C37 C38 1.394(4) . ?
C58 H58 1.0000 . ?
C58 C59 1.523(4) . ?
C58 C57 1.528(4) . ?
C41 C40 1.403(4) . ?
C41 C43 1.515(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C82 C83 1.391(4) . ?
C82 C91 1.511(4) . ?
C111 H111 0.9500 . ?
C111 C110 1.374(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.518(4) . ?
C114 H114 1.0000 . ?
C114 C113 1.530(4) . ?
C114 C115 1.522(4) . ?
C86 C85 1.394(4) . ?
C86 C88 1.515(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.522(4) . ?
C105 H105 1.0000 . ?
C105 C106 1.506(4) . ?
C105 C104 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C55 H55 1.0000 . ?
C55 C56 1.515(4) . ?
C55 C54 1.518(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(5) . ?
C64 C65 1.378(5) . ?
C99 H99 0.9500 . ?
C99 C98 1.384(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(4) . ?
C32 H32 1.0000 . ?
C32 C31 1.515(4) . ?
C32 C33 1.534(5) . ?
C117 H117 1.0000 . ?
C117 C118 1.523(5) . ?
C117 C116 1.517(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.384(4) . ?
C15 C17 1.524(5) . ?
C15 C14 1.390(5) . ?
C110 H110 0.9500 . ?
C29 H29 1.0000 . ?
C29 C28 1.530(4) . ?
C29 C30 1.527(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.510(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(5) . ?
C46 H46 1.0000 . ?
C46 H46A 1.0000 . ?
C46 C47 1.500(4) . ?
C46 C45 1.614(10) . ?
C46 C45A 1.488(7) . ?
C73 H73 0.9500 . ?
C11 C20 1.506(5) . ?
C11 C12 1.378(5) . ?
C79 H79 1.0000 . ?
C79 C78 1.534(4) . ?
C79 C80 1.524(5) . ?
C7 C6 1.377(5) . ?
C76 H76 1.0000 . ?
C76 C75 1.518(4) . ?
C76 C77 1.528(5) . ?
C24 H24 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.365(5) . ?
C102 H102 1.0000 . ?
C102 C101 1.535(4) . ?
C102 C103 1.519(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C97 H97 0.9500 . ?
C97 C98 1.370(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.366(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.380(5) . ?
N12 C66 1.151(5) . ?
C98 H98 0.9500 . ?
C66 C65 1.382(5) . ?
C38 H38 0.9500 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C91 H91 1.0000 . ?
C91 C90 1.529(5) . ?
C91 C92 1.526(5) . ?
C20 H20 1.0000 . ?
C20 C19 1.521(5) . ?
C20 C21 1.531(5) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C85 H85 0.9500 . ?
C85 C84 1.378(5) . ?
C84 H84 0.9500 . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C16 1.487(5) . ?
C17 C18 1.490(6) . ?
C17 C18A 1.67(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C5 N5 1.149(5) . ?
C5 C6 1.388(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.509(5) . ?
C43 C42 1.525(6) . ?
C65 H65 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.361(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C88 H88 1.0000 . ?
C88 H88A 1.0000 . ?
C88 C87 1.515(5) . ?
C88 C89 1.611(9) . ?
C88 C89A 1.345(18) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F1 C136 1.4758(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.379(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C6 H6 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C13 H13 0.9500 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C136 C135 1.3900 . ?
C136 C131 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C131 1.3900 . ?
C131 H131 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 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
P4 P3 H3 122(3) . . ?
C60 P3 P4 41.82(8) . . ?
C60 P3 H3 109(2) . . ?
C62 P3 P4 41.79(8) . . ?
C62 P3 C60 83.61(12) . . ?
C62 P3 H3 117(3) . . ?
C60 P4 P3 41.56(8) . . ?
C60 P4 C62 82.76(12) . . ?
C62 P4 P3 41.19(8) . . ?
C1 P1 P2 41.83(8) . . ?
C3 P1 P2 41.72(8) . . ?
C3 P1 C1 83.54(12) . . ?
P1 P2 H2 114(3) . . ?
C1 P2 P1 41.53(8) . . ?
C1 P2 H2 109(3) . . ?
C3 P2 P1 41.46(8) . . ?
C3 P2 C1 82.99(11) . . ?
C3 P2 H2 108(3) . . ?
C63 N10 C95 123.3(2) . . ?
C63 N10 C94 110.7(2) . . ?
C95 N10 C94 123.3(2) . . ?
C4 N3 C36 123.7(2) . . ?
C4 N3 C34 111.3(2) . . ?
C36 N3 C34 122.8(2) . . ?
C61 N7 C81 124.2(2) . . ?
C61 N7 C67 112.0(2) . . ?
C81 N7 C67 123.3(2) . . ?
C2 N1 C22 124.1(2) . . ?
C2 N1 C8 111.8(2) . . ?
C22 N1 C8 123.0(2) . . ?
C61 N8 C69 123.8(2) . . ?
C61 N8 C68 111.9(2) . . ?
C69 N8 C68 123.5(2) . . ?
C4 N4 C48 124.1(2) . . ?
C4 N4 C35 111.6(2) . . ?
C48 N4 C35 123.4(2) . . ?
C63 N9 C107 123.6(2) . . ?
C63 N9 C93 111.5(2) . . ?
C107 N9 C93 123.2(2) . . ?
C2 N2 C10 124.0(2) . . ?
C2 N2 C9 111.6(2) . . ?
C10 N2 C9 124.2(2) . . ?
N1 C2 N2 110.0(2) . . ?
N1 C2 C1 125.0(2) . . ?
N2 C2 C1 125.0(2) . . ?
N7 C61 N8 108.8(2) . . ?
N7 C61 C60 125.7(2) . . ?
N8 C61 C60 125.5(2) . . ?
N3 C4 C3 125.5(2) . . ?
N4 C4 N3 109.5(2) . . ?
N4 C4 C3 125.0(2) . . ?
C82 C81 N7 118.4(2) . . ?
C82 C81 C86 122.5(3) . . ?
C86 C81 N7 119.1(2) . . ?
N10 C63 C62 124.8(2) . . ?
N9 C63 N10 110.0(2) . . ?
N9 C63 C62 125.2(2) . . ?
C96 C95 N10 118.3(2) . . ?
C100 C95 N10 119.6(2) . . ?
C100 C95 C96 122.0(2) . . ?
P3 C60 P4 96.62(12) . . ?
C61 C60 P3 131.47(19) . . ?
C61 C60 P4 131.90(19) . . ?
P1 C1 P2 96.64(12) . . ?
C2 C1 P1 131.52(19) . . ?
C2 C1 P2 131.82(19) . . ?
C49 C48 N4 119.0(2) . . ?
C53 C48 N4 118.5(2) . . ?
C53 C48 C49 122.5(2) . . ?
C70 C69 N8 118.7(2) . . ?
C74 C69 N8 118.2(2) . . ?
C74 C69 C70 123.0(2) . . ?
P3 C62 P4 97.01(12) . . ?
C63 C62 P3 131.62(19) . . ?
C63 C62 P4 131.37(19) . . ?
P1 C3 P2 96.83(12) . . ?
C4 C3 P1 131.53(19) . . ?
C4 C3 P2 131.63(19) . . ?
C69 C70 C79 122.9(3) . . ?
C71 C70 C69 116.9(3) . . ?
C71 C70 C79 120.2(3) . . ?
C27 C22 N1 118.5(2) . . ?
C23 C22 N1 118.8(2) . . ?
C23 C22 C27 122.7(2) . . ?
C37 C36 N3 118.1(2) . . ?
C37 C36 C41 122.6(2) . . ?
C41 C36 N3 119.4(2) . . ?
C108 C107 N9 118.0(2) . . ?
C112 C107 N9 119.6(2) . . ?
C112 C107 C108 122.4(2) . . ?
C48 C49 C58 123.2(2) . . ?
C50 C49 C48 116.9(2) . . ?
C50 C49 C58 119.9(2) . . ?
C15 C10 N2 119.6(2) . . ?
C15 C10 C11 122.1(3) . . ?
C11 C10 N2 118.3(3) . . ?
C107 C108 C117 121.7(2) . . ?
C109 C108 C107 117.2(3) . . ?
C109 C108 C117 121.1(3) . . ?
C95 C96 C105 121.8(2) . . ?
C97 C96 C95 117.8(3) . . ?
C97 C96 C105 120.5(3) . . ?
C22 C27 C29 121.9(3) . . ?
C26 C27 C22 117.3(3) . . ?
C26 C27 C29 120.8(3) . . ?
C107 C112 C114 122.9(2) . . ?
C111 C112 C107 117.6(3) . . ?
C111 C112 C114 119.5(3) . . ?
C48 C53 C55 121.9(2) . . ?
C52 C53 C48 117.9(2) . . ?
C52 C53 C55 120.2(3) . . ?
C95 C100 C102 122.8(3) . . ?
C99 C100 C95 117.5(3) . . ?
C99 C100 C102 119.7(3) . . ?
C69 C74 C76 122.8(3) . . ?
C73 C74 C69 117.2(3) . . ?
C73 C74 C76 119.9(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 C53 120.9(3) . . ?
C51 C52 H52 119.5 . . ?
C22 C23 C32 122.3(3) . . ?
C22 C23 C24 117.0(3) . . ?
C24 C23 C32 120.7(3) . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.5(3) . . ?
C51 C50 H50 119.2 . . ?
C36 C37 C46 122.4(3) . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C46 119.7(3) . . ?
C49 C58 H58 108.3 . . ?
C49 C58 C59 111.0(2) . . ?
C49 C58 C57 111.2(2) . . ?
C59 C58 H58 108.3 . . ?
C59 C58 C57 109.7(3) . . ?
C57 C58 H58 108.3 . . ?
C36 C41 C40 116.9(3) . . ?
C36 C41 C43 123.1(3) . . ?
C40 C41 C43 120.0(3) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.1(3) . . ?
C72 C71 H71 119.4 . . ?
N3 C34 H34A 111.2 . . ?
N3 C34 H34B 111.2 . . ?
N3 C34 C35 103.0(2) . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
N4 C35 C34 102.8(2) . . ?
N4 C35 H35A 111.2 . . ?
N4 C35 H35B 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C81 C82 C91 122.7(3) . . ?
C83 C82 C81 117.9(3) . . ?
C83 C82 C91 119.3(3) . . ?
C112 C111 H111 119.3 . . ?
C110 C111 C112 121.4(3) . . ?
C110 C111 H111 119.3 . . ?
N9 C93 H93A 111.3 . . ?
N9 C93 H93B 111.3 . . ?
N9 C93 C94 102.5(2) . . ?
H93A C93 H93B 109.2 . . ?
C94 C93 H93A 111.3 . . ?
C94 C93 H93B 111.3 . . ?
C112 C114 H114 107.9 . . ?
C112 C114 C113 111.0(2) . . ?
C113 C114 H114 107.9 . . ?
C115 C114 C112 111.7(2) . . ?
C115 C114 H114 107.9 . . ?
C115 C114 C113 110.2(3) . . ?
C81 C86 C88 122.3(3) . . ?
C85 C86 C81 117.2(3) . . ?
C85 C86 C88 120.5(3) . . ?
N2 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
N2 C9 C8 103.2(2) . . ?
H9A C9 H9B 109.1 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C96 C105 H105 107.8 . . ?
C106 C105 C96 111.2(3) . . ?
C106 C105 H105 107.8 . . ?
C106 C105 C104 110.5(3) . . ?
C104 C105 C96 111.5(3) . . ?
C104 C105 H105 107.8 . . ?
N1 C8 C9 103.3(2) . . ?
N1 C8 H8A 111.1 . . ?
N1 C8 H8B 111.1 . . ?
C9 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
N10 C94 C93 103.3(2) . . ?
N10 C94 H94A 111.1 . . ?
N10 C94 H94B 111.1 . . ?
C93 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
C53 C55 H55 107.9 . . ?
C56 C55 C53 111.1(2) . . ?
C56 C55 H55 107.9 . . ?
C56 C55 C54 109.8(3) . . ?
C54 C55 C53 112.1(3) . . ?
C54 C55 H55 107.9 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
N11 C64 C65 178.3(4) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 C100 121.1(3) . . ?
C98 C99 H99 119.4 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C23 C32 H32 107.8 . . ?
C23 C32 C33 111.8(3) . . ?
C31 C32 C23 112.1(3) . . ?
C31 C32 H32 107.8 . . ?
C31 C32 C33 109.3(3) . . ?
C33 C32 H32 107.8 . . ?
C108 C117 H117 107.9 . . ?
C108 C117 C118 113.5(3) . . ?
C108 C117 C116 110.2(3) . . ?
C118 C117 H117 107.9 . . ?
C116 C117 H117 107.9 . . ?
C116 C117 C118 109.3(3) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 C108 121.4(3) . . ?
C110 C109 H109 119.3 . . ?
C10 C15 C17 121.8(3) . . ?
C14 C15 C10 117.1(3) . . ?
C14 C15 C17 121.1(3) . . ?
C111 C110 C109 119.9(3) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C27 C29 H29 107.9 . . ?
C27 C29 C28 110.2(3) . . ?
C27 C29 C30 112.5(3) . . ?
C28 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C28 110.4(3) . . ?
N7 C67 H67A 111.1 . . ?
N7 C67 H67B 111.1 . . ?
N7 C67 C68 103.4(2) . . ?
H67A C67 H67B 109.1 . . ?
C68 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C37 C46 H46 112.6 . . ?
C37 C46 H46A 102.8 . . ?
C37 C46 C45 105.8(4) . . ?
C47 C46 C37 112.1(3) . . ?
C47 C46 H46 112.6 . . ?
C47 C46 H46A 102.8 . . ?
C47 C46 C45 100.2(6) . . ?
C45 C46 H46 112.6 . . ?
C45A C46 C37 115.7(4) . . ?
C45A C46 H46A 102.8 . . ?
C45A C46 C47 117.9(5) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 C74 121.1(3) . . ?
C72 C73 H73 119.4 . . ?
C10 C11 C20 122.0(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C20 120.1(3) . . ?
C70 C79 H79 108.1 . . ?
C70 C79 C78 111.6(3) . . ?
C70 C79 C80 112.0(3) . . ?
C78 C79 H79 108.1 . . ?
C80 C79 H79 108.1 . . ?
C80 C79 C78 108.8(3) . . ?
N6 C7 C6 177.6(4) . . ?
C74 C76 H76 107.9 . . ?
C74 C76 C75 111.1(2) . . ?
C74 C76 C77 111.9(3) . . ?
C75 C76 H76 107.9 . . ?
C75 C76 C77 110.1(3) . . ?
C77 C76 H76 107.9 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C100 C102 H102 107.9 . . ?
C100 C102 C101 110.8(3) . . ?
C101 C102 H102 107.9 . . ?
C103 C102 C100 112.2(3) . . ?
C103 C102 H102 107.9 . . ?
C103 C102 C101 110.1(3) . . ?
N8 C68 C67 103.5(2) . . ?
N8 C68 H68A 111.1 . . ?
N8 C68 H68B 111.1 . . ?
C67 C68 H68A 111.1 . . ?
C67 C68 H68B 111.1 . . ?
H68A C68 H68B 109.0 . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 121.0(3) . . ?
C98 C97 H97 119.5 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.7(3) . . ?
C84 C83 H83 119.7 . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C99 C98 H98 119.8 . . ?
C97 C98 C99 120.5(3) . . ?
C97 C98 H98 119.8 . . ?
N12 C66 C65 178.1(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C114 C113 H11A 109.5 . . ?
C114 C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C82 C91 H91 108.0 . . ?
C82 C91 C90 110.4(3) . . ?
C82 C91 C92 112.8(3) . . ?
C90 C91 H91 108.0 . . ?
C92 C91 H91 108.0 . . ?
C92 C91 C90 109.5(3) . . ?
C11 C20 H20 107.7 . . ?
C11 C20 C19 110.2(3) . . ?
C11 C20 C21 113.3(4) . . ?
C19 C20 H20 107.7 . . ?
C19 C20 C21 110.0(3) . . ?
C21 C20 H20 107.7 . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C86 C85 H85 119.5 . . ?
C84 C85 C86 121.0(3) . . ?
C84 C85 H85 119.5 . . ?
C83 C84 C85 120.8(3) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C15 C17 H17 104.3 . . ?
C15 C17 H17A 114.0 . . ?
C15 C17 C18A 98.4(9) . . ?
C16 C17 C15 114.4(3) . . ?
C16 C17 H17 104.3 . . ?
C16 C17 H17A 114.0 . . ?
C16 C17 C18 112.5(4) . . ?
C16 C17 C18A 100.0(9) . . ?
C18 C17 C15 115.4(4) . . ?
C18 C17 H17 104.3 . . ?
C18A C17 H17A 114.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C5 C6 178.2(5) . . ?
C41 C43 H43 108.0 . . ?
C41 C43 C42 111.4(3) . . ?
C44 C43 C41 111.8(3) . . ?
C44 C43 H43 108.0 . . ?
C44 C43 C42 109.5(3) . . ?
C42 C43 H43 108.0 . . ?
C64 C65 C66 122.1(4) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C86 C88 H88 110.0 . . ?
C86 C88 H88A 99.8 . . ?
C86 C88 C87 112.0(3) . . ?
C86 C88 C89 107.1(4) . . ?
C87 C88 H88 110.0 . . ?
C87 C88 H88A 99.8 . . ?
C87 C88 C89 107.7(3) . . ?
C89 C88 H88 110.0 . . ?
C89A C88 C86 125.5(10) . . ?
C89A C88 H88A 99.8 . . ?
C89A C88 C87 113.9(8) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C117 C116 H11J 109.5 . . ?
C117 C116 H11K 109.5 . . ?
C117 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C135 C136 F1 114.7(3) . . ?
C135 C136 C131 120.0 . . ?
C131 C136 F1 125.3(3) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C136 C131 H131 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C105 C104 H10J 109.5 . . ?
C105 C104 H10K 109.5 . . ?
C105 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45A H45D 109.5 . . ?
C46 C45A H45E 109.5 . . ?
C46 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C88 C89A H89D 109.5 . . ?
C88 C89A H89E 109.5 . . ?
C88 C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 11.7 0.0 ?
2 -0.079 0.125 0.765 25.8 0.0 ?
3 0.210 0.217 -0.017 358.7 93.4 ?
4 -0.290 0.283 0.483 358.7 93.4 ?
5 0.290 0.717 0.517 358.7 93.7 ?
6 -0.210 0.783 0.017 358.7 93.6 ?
7 0.079 0.875 0.235 25.8 0.0 ?
8 0.095 0.344 0.757 10.2 0.0 ?
9 0.170 0.633 0.715 7.1 0.0 ?
10 0.330 0.133 0.785 7.1 0.7 ?
11 0.421 0.375 0.265 25.8 0.0 ?
12 0.405 0.844 0.743 10.2 0.0 ?
13 0.500 0.500 0.000 11.7 0.0 ?
14 0.579 0.625 0.735 25.8 0.0 ?
15 0.595 0.156 0.257 10.2 0.0 ?
16 0.670 0.867 0.215 7.1 0.0 ?
17 0.830 0.367 0.285 7.1 0.7 ?
18 0.905 0.656 0.243 10.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1988884'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H78 N4 O P2'
_chemical_formula_sum            'C56 H78 N4 O P2'
_chemical_formula_weight         885.16
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.36670(10)
_cell_length_b                   12.03320(10)
_cell_length_c                   15.31190(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.6110(10)
_cell_angle_gamma                90
_cell_volume                     2629.48(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7900
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.121
_diffrn_reflns_theta_min         3.996
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  21.00   0.50    0.50    --    0.00 -57.00-120.00   96
  2  ω    -86.00   4.00   0.50    0.50    --    0.00 -38.00 -60.00  180
  3  ω    -43.00  14.00   0.50    0.50    --    0.00 -38.00   0.00  114
  4  ω     25.00  50.00   0.50    0.50    --    0.00  38.00   0.00   50
  5  ω    -84.00 -57.00   0.50    0.50    --    0.00 -57.00-120.00   54
  6  ω    120.00 168.00   0.50    2.50    --   95.20  15.00-120.00   96
  7  ω     73.00 105.00   0.50    2.50    --   95.20  15.00-120.00   64
  8  ω      6.00 115.00   0.50    2.50    --   95.20 -45.00 -30.00  218
  9  ω     84.00 185.00   0.50    2.50    --   95.20  30.00 -60.00  202
 10  ω     14.00 119.00   0.50    2.50    --   95.20 -61.00 -30.00  210
 11  ω     74.00 123.00   0.50    2.50    --   95.20  15.00 -90.00   98
 12  ω    105.00 175.00   0.50    2.50    --   95.20  30.00-180.00  140
 13  ω     71.00 100.00   0.50    2.50    --   95.20 -30.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240052000
_diffrn_orient_matrix_UB_12      0.0560974000
_diffrn_orient_matrix_UB_13      0.0902424000
_diffrn_orient_matrix_UB_21      0.1004324000
_diffrn_orient_matrix_UB_22      0.0219421000
_diffrn_orient_matrix_UB_23      -0.0216911000
_diffrn_orient_matrix_UB_31      -0.0314831000
_diffrn_orient_matrix_UB_32      0.1129671000
_diffrn_orient_matrix_UB_33      -0.0405639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4848
_reflns_number_total             5174
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.400
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.054
_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)+(0.0470P)²+1.3440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1(0.5)
;
_atom_sites_solution_hydrogens   difmap
_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 0.54079(2) 0.55731(3) 0.56929(2) 0.02792(12) Uani 1 1 d . . . . .
N2 N 0.65884(8) 0.48003(10) 0.34006(8) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.71299(8) 0.60980(10) 0.43629(8) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.64238(9) 0.53382(11) 0.41686(9) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.62840(9) 0.36785(12) 0.32244(9) 0.0239(3) Uani 1 1 d . . . . .
C18 C 0.66510(10) 0.28200(12) 0.37816(10) 0.0275(3) Uani 1 1 d . . . . .
C1 C 0.56780(9) 0.51482(11) 0.46225(9) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.56284(10) 0.34720(12) 0.24913(10) 0.0280(3) Uani 1 1 d . . . . .
C19 C 0.62977(11) 0.17499(13) 0.36176(11) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.71486(10) 0.69518(12) 0.50125(9) 0.0267(3) Uani 1 1 d . . . . .
C27 C 0.74307(11) 0.30083(14) 0.45257(11) 0.0342(3) Uani 1 1 d . . . . .
C21 C 0.53039(11) 0.23847(14) 0.23548(11) 0.0341(3) Uani 1 1 d . . . . .
C4 C 0.78640(10) 0.59968(14) 0.37826(11) 0.0308(3) Uani 1 1 d . . . . .
C6 C 0.65582(11) 0.78755(13) 0.48579(11) 0.0319(3) Uani 1 1 d . . . . .
C20 C 0.56237(12) 0.15393(14) 0.29205(12) 0.0363(4) Uani 1 1 d . . . . .
C3 C 0.74139(12) 0.52549(15) 0.30510(12) 0.0361(4) Uani 1 1 d . . . . .
C10 C 0.77900(12) 0.68571(16) 0.57712(11) 0.0394(4) Uani 1 1 d . . . . .
C15 C 0.58586(12) 0.79587(14) 0.40446(12) 0.0368(4) Uani 1 1 d . . . . .
C24 C 0.53061(12) 0.43816(14) 0.18405(11) 0.0364(4) Uani 1 1 d . . . . .
C7 C 0.66473(15) 0.87219(16) 0.54898(15) 0.0487(5) Uani 1 1 d . . . . .
C28 C 0.71510(14) 0.27051(19) 0.54261(12) 0.0464(4) Uani 1 1 d . . . . .
C14 C 0.63294(15) 0.83795(18) 0.32608(13) 0.0466(4) Uani 1 1 d . . . . .
C12 C 0.83960(13) 0.58308(19) 0.59585(13) 0.0491(5) Uani 1 1 d . . . . .
C25 C 0.42505(15) 0.4371(2) 0.15644(16) 0.0530(5) Uani 1 1 d . . . . .
C23 C 0.58304(16) 0.4286(2) 0.10310(14) 0.0525(5) Uani 1 1 d . . . . .
C9 C 0.78542(16) 0.7734(2) 0.63662(13) 0.0567(6) Uani 1 1 d . . . . .
C26 C 0.83140(13) 0.2375(2) 0.43459(16) 0.0522(5) Uani 1 1 d . . . . .
C8 C 0.72964(17) 0.8644(2) 0.62259(15) 0.0604(6) Uani 1 1 d . . . . .
C16 C 0.50297(15) 0.8729(2) 0.41739(17) 0.0543(5) Uani 1 1 d . . . . .
O1 O 0.60294(15) 0.5126(2) 0.64818(14) 0.0401(6) Uani 0.5 1 d . . P . .
C11 C 0.94344(16) 0.6093(3) 0.5913(2) 0.0726(8) Uani 1 1 d . . . . .
C13 C 0.8256(2) 0.5304(3) 0.68435(17) 0.0707(7) Uani 1 1 d . . . . .
H27 H 0.7581(13) 0.3771(17) 0.4574(12) 0.039(5) Uiso 1 1 d . . . . .
H4A H 0.8019(13) 0.6746(17) 0.3584(13) 0.042(5) Uiso 1 1 d . . . . .
H15 H 0.5598(13) 0.7267(17) 0.3910(12) 0.038(5) Uiso 1 1 d . . . . .
H4B H 0.8436(14) 0.5663(16) 0.4098(13) 0.042(5) Uiso 1 1 d . . . . .
H28A H 0.7085(15) 0.1896(19) 0.5446(14) 0.050(6) Uiso 1 1 d . . . . .
H19 H 0.6560(13) 0.1130(17) 0.3996(13) 0.041(5) Uiso 1 1 d . . . . .
H21 H 0.4846(14) 0.2223(16) 0.1869(13) 0.039(5) Uiso 1 1 d . . . . .
H26A H 0.8818(17) 0.257(2) 0.4776(16) 0.062(7) Uiso 1 1 d . . . . .
H3A H 0.7797(14) 0.4685(18) 0.2949(13) 0.044(5) Uiso 1 1 d . . . . .
H14A H 0.6585(16) 0.913(2) 0.3400(15) 0.057(6) Uiso 1 1 d . . . . .
H25A H 0.4074(15) 0.5039(19) 0.1182(14) 0.052(6) Uiso 1 1 d . . . . .
H24 H 0.5471(13) 0.5059(17) 0.2111(13) 0.039(5) Uiso 1 1 d . . . . .
H23A H 0.5636(17) 0.488(2) 0.0623(16) 0.062(7) Uiso 1 1 d . . . . .
H20 H 0.5378(15) 0.0821(19) 0.2824(14) 0.054(6) Uiso 1 1 d . . . . .
H23B H 0.6502(19) 0.4266(19) 0.1185(16) 0.063(7) Uiso 1 1 d . . . . .
H3B H 0.7226(15) 0.5696(18) 0.2497(15) 0.054(6) Uiso 1 1 d . . . . .
H12 H 0.8175(15) 0.5267(18) 0.5513(14) 0.049(6) Uiso 1 1 d . . . . .
H14B H 0.6857(16) 0.7863(19) 0.3106(14) 0.057(6) Uiso 1 1 d . . . . .
H16A H 0.4741(18) 0.849(2) 0.4725(17) 0.072(7) Uiso 1 1 d . . . . .
H16B H 0.5247(19) 0.956(2) 0.4207(17) 0.077(8) Uiso 1 1 d . . . . .
H7 H 0.6235(15) 0.9336(19) 0.5383(15) 0.054(6) Uiso 1 1 d . . . . .
H28B H 0.7686(16) 0.2866(18) 0.5895(15) 0.055(6) Uiso 1 1 d . . . . .
H25B H 0.3925(17) 0.4423(19) 0.2069(17) 0.061(7) Uiso 1 1 d . . . . .
H13A H 0.8365(18) 0.590(2) 0.7314(17) 0.067(7) Uiso 1 1 d . . . . .
H13B H 0.7593(19) 0.515(2) 0.6848(15) 0.061(7) Uiso 1 1 d . . . . .
H28C H 0.6543(18) 0.306(2) 0.5554(15) 0.065(7) Uiso 1 1 d . . . . .
H14C H 0.5862(19) 0.843(2) 0.2727(18) 0.077(8) Uiso 1 1 d . . . . .
H11A H 0.9611(17) 0.664(2) 0.6367(17) 0.064(7) Uiso 1 1 d . . . . .
H23C H 0.5667(19) 0.355(2) 0.0720(17) 0.077(8) Uiso 1 1 d . . . . .
H26B H 0.8514(18) 0.261(2) 0.3779(18) 0.071(7) Uiso 1 1 d . . . . .
H8 H 0.7312(19) 0.921(2) 0.6648(18) 0.080(8) Uiso 1 1 d . . . . .
H11B H 0.9541(18) 0.641(2) 0.5328(19) 0.075(8) Uiso 1 1 d . . . . .
H25C H 0.4052(18) 0.367(2) 0.1205(18) 0.078(8) Uiso 1 1 d . . . . .
H9 H 0.8335(19) 0.765(2) 0.6929(18) 0.078(8) Uiso 1 1 d . . . . .
H26C H 0.8207(18) 0.154(2) 0.4391(17) 0.078(8) Uiso 1 1 d . . . . .
H16C H 0.4543(19) 0.861(2) 0.3644(18) 0.076(8) Uiso 1 1 d . . . . .
H11C H 0.983(2) 0.538(3) 0.604(2) 0.096(10) Uiso 1 1 d . . . . .
H13C H 0.867(2) 0.466(3) 0.701(2) 0.102(10) Uiso 1 1 d . . . . .
H1 H 0.5174(13) 0.6635(15) 0.5605(12) 0.039(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8014(14) . ?
P1 C1 1.8018(14) 3_666 ?
P1 O1 1.516(2) . ?
P1 H1 1.324(19) . ?
N2 C2 1.3863(17) . ?
N2 C17 1.4351(18) . ?
N2 C3 1.4624(18) . ?
N1 C2 1.3726(17) . ?
N1 C5 1.4281(18) . ?
N1 C4 1.4602(18) . ?
C2 C1 1.3619(18) . ?
C17 C18 1.403(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.396(2) . ?
C18 C27 1.520(2) . ?
C1 P1 1.8018(14) 3_666 ?
C22 C21 1.397(2) . ?
C22 C24 1.516(2) . ?
C19 C20 1.380(2) . ?
C19 H19 0.99(2) . ?
C5 C6 1.402(2) . ?
C5 C10 1.402(2) . ?
C27 C28 1.524(3) . ?
C27 C26 1.532(3) . ?
C27 H27 0.94(2) . ?
C21 C20 1.380(2) . ?
C21 H21 0.96(2) . ?
C4 C3 1.518(2) . ?
C4 H4A 0.99(2) . ?
C4 H4B 0.99(2) . ?
C6 C15 1.511(2) . ?
C6 C7 1.401(2) . ?
C20 H20 0.94(2) . ?
C3 H3A 0.90(2) . ?
C3 H3B 1.01(2) . ?
C10 C12 1.519(3) . ?
C10 C9 1.391(3) . ?
C15 C14 1.530(2) . ?
C15 C16 1.540(3) . ?
C15 H15 0.93(2) . ?
C24 C25 1.527(3) . ?
C24 C23 1.527(3) . ?
C24 H24 0.93(2) . ?
C7 C8 1.381(3) . ?
C7 H7 0.95(2) . ?
C28 H28A 0.98(2) . ?
C28 H28B 1.01(2) . ?
C28 H28C 1.01(3) . ?
C14 H14A 0.98(2) . ?
C14 H14B 1.03(2) . ?
C14 H14C 1.00(3) . ?
C12 C11 1.534(3) . ?
C12 C13 1.530(3) . ?
C12 H12 0.99(2) . ?
C25 H25A 1.01(2) . ?
C25 H25B 0.95(3) . ?
C25 H25C 1.03(3) . ?
C23 H23A 0.97(2) . ?
C23 H23B 0.97(3) . ?
C23 H23C 1.02(3) . ?
C9 C8 1.359(4) . ?
C9 H9 1.05(3) . ?
C26 H26A 0.95(2) . ?
C26 H26B 0.99(3) . ?
C26 H26C 1.02(3) . ?
C8 H8 0.94(3) . ?
C16 H16A 1.02(3) . ?
C16 H16B 1.05(3) . ?
C16 H16C 1.02(3) . ?
C11 H11A 0.97(3) . ?
C11 H11B 1.00(3) . ?
C11 H11C 1.03(3) . ?
C13 H13A 1.02(3) . ?
C13 H13B 0.97(3) . ?
C13 H13C 0.99(3) . ?

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
P1 P1 H1 109.4(8) 3_666 . ?
C1 P1 P1 41.85(4) . 3_666 ?
C1 P1 P1 41.84(4) 3_666 3_666 ?
C1 P1 C1 83.68(6) . 3_666 ?
C1 P1 H1 105.1(8) . . ?
C1 P1 H1 103.6(8) 3_666 . ?
O1 P1 P1 127.66(10) . 3_666 ?
O1 P1 C1 117.09(10) . . ?
O1 P1 C1 117.06(11) . 3_666 ?
O1 P1 H1 122.9(8) . . ?
C2 N2 C17 121.38(11) . . ?
C2 N2 C3 111.14(12) . . ?
C17 N2 C3 121.70(12) . . ?
C2 N1 C5 125.75(11) . . ?
C2 N1 C4 112.34(11) . . ?
C5 N1 C4 121.80(11) . . ?
N1 C2 N2 107.51(11) . . ?
C1 C2 N2 125.14(12) . . ?
C1 C2 N1 127.34(12) . . ?
C18 C17 N2 119.54(13) . . ?
C22 C17 N2 118.65(13) . . ?
C22 C17 C18 121.81(13) . . ?
C17 C18 C27 122.61(13) . . ?
C19 C18 C17 117.78(14) . . ?
C19 C18 C27 119.58(14) . . ?
P1 C1 P1 96.32(6) . 3_666 ?
C2 C1 P1 132.94(11) . . ?
C2 C1 P1 130.68(11) . 3_666 ?
C17 C22 C24 121.63(13) . . ?
C21 C22 C17 117.89(14) . . ?
C21 C22 C24 120.43(14) . . ?
C18 C19 H19 118.8(11) . . ?
C20 C19 C18 121.12(15) . . ?
C20 C19 H19 120.0(11) . . ?
C6 C5 N1 119.37(13) . . ?
C6 C5 C10 122.12(15) . . ?
C10 C5 N1 118.46(14) . . ?
C18 C27 C28 113.20(14) . . ?
C18 C27 C26 110.21(15) . . ?
C18 C27 H27 110.3(12) . . ?
C28 C27 C26 110.72(15) . . ?
C28 C27 H27 104.1(12) . . ?
C26 C27 H27 108.1(12) . . ?
C22 C21 H21 119.7(12) . . ?
C20 C21 C22 121.02(15) . . ?
C20 C21 H21 119.2(12) . . ?
N1 C4 C3 102.83(12) . . ?
N1 C4 H4A 108.4(11) . . ?
N1 C4 H4B 110.8(11) . . ?
C3 C4 H4A 113.8(11) . . ?
C3 C4 H4B 112.4(11) . . ?
H4A C4 H4B 108.5(16) . . ?
C5 C6 C15 121.60(14) . . ?
C7 C6 C5 117.04(16) . . ?
C7 C6 C15 121.36(16) . . ?
C19 C20 C21 120.23(15) . . ?
C19 C20 H20 120.6(13) . . ?
C21 C20 H20 119.2(13) . . ?
N2 C3 C4 104.14(12) . . ?
N2 C3 H3A 108.3(13) . . ?
N2 C3 H3B 110.8(12) . . ?
C4 C3 H3A 110.9(13) . . ?
C4 C3 H3B 111.1(12) . . ?
H3A C3 H3B 111.3(18) . . ?
C5 C10 C12 122.02(16) . . ?
C9 C10 C5 117.97(19) . . ?
C9 C10 C12 120.00(18) . . ?
C6 C15 C14 110.87(15) . . ?
C6 C15 C16 112.64(16) . . ?
C6 C15 H15 109.7(12) . . ?
C14 C15 C16 108.66(15) . . ?
C14 C15 H15 109.1(12) . . ?
C16 C15 H15 105.7(12) . . ?
C22 C24 C25 113.24(16) . . ?
C22 C24 C23 109.71(15) . . ?
C22 C24 H24 107.2(12) . . ?
C25 C24 C23 109.98(16) . . ?
C25 C24 H24 108.9(12) . . ?
C23 C24 H24 107.6(12) . . ?
C6 C7 H7 116.2(14) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 122.8(14) . . ?
C27 C28 H28A 107.6(13) . . ?
C27 C28 H28B 109.8(13) . . ?
C27 C28 H28C 113.4(13) . . ?
H28A C28 H28B 103.7(17) . . ?
H28A C28 H28C 109.0(19) . . ?
H28B C28 H28C 112.6(18) . . ?
C15 C14 H14A 108.7(13) . . ?
C15 C14 H14B 112.6(12) . . ?
C15 C14 H14C 110.1(15) . . ?
H14A C14 H14B 109.5(18) . . ?
H14A C14 H14C 109(2) . . ?
H14B C14 H14C 106.8(19) . . ?
C10 C12 C11 111.3(2) . . ?
C10 C12 C13 111.9(2) . . ?
C10 C12 H12 107.2(12) . . ?
C11 C12 H12 110.3(13) . . ?
C13 C12 C11 110.69(19) . . ?
C13 C12 H12 105.2(13) . . ?
C24 C25 H25A 109.2(12) . . ?
C24 C25 H25B 109.9(14) . . ?
C24 C25 H25C 111.1(15) . . ?
H25A C25 H25B 107.8(18) . . ?
H25A C25 H25C 107.8(19) . . ?
H25B C25 H25C 111(2) . . ?
C24 C23 H23A 109.5(14) . . ?
C24 C23 H23B 112.0(14) . . ?
C24 C23 H23C 109.7(15) . . ?
H23A C23 H23B 112(2) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 105(2) . . ?
C10 C9 H9 117.1(15) . . ?
C8 C9 C10 120.97(19) . . ?
C8 C9 H9 121.9(15) . . ?
C27 C26 H26A 109.3(14) . . ?
C27 C26 H26B 110.4(15) . . ?
C27 C26 H26C 110.1(15) . . ?
H26A C26 H26B 105(2) . . ?
H26A C26 H26C 108(2) . . ?
H26B C26 H26C 114(2) . . ?
C7 C8 H8 118.3(17) . . ?
C9 C8 C7 120.92(18) . . ?
C9 C8 H8 120.6(17) . . ?
C15 C16 H16A 109.2(14) . . ?
C15 C16 H16B 110.5(15) . . ?
C15 C16 H16C 106.6(15) . . ?
H16A C16 H16B 112(2) . . ?
H16A C16 H16C 108(2) . . ?
H16B C16 H16C 110(2) . . ?
C12 C11 H11A 106.4(15) . . ?
C12 C11 H11B 111.6(15) . . ?
C12 C11 H11C 110.2(18) . . ?
H11A C11 H11B 109(2) . . ?
H11A C11 H11C 110(2) . . ?
H11B C11 H11C 110(2) . . ?
C12 C13 H13A 108.1(15) . . ?
C12 C13 H13B 108.3(14) . . ?
C12 C13 H13C 114.3(19) . . ?
H13A C13 H13B 102(2) . . ?
H13A C13 H13C 109(2) . . ?
H13B C13 H13C 114(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1988882'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H82 F3 N5 P2'
_chemical_formula_sum            'C63 H82 F3 N5 P2'
_chemical_formula_weight         1028.27
_chemical_absolute_configuration ?
_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'
F F 0.0727 0.0534 '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'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.9944(4)
_cell_length_b                   13.1476(2)
_cell_length_c                   19.4279(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5873.47(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    235.01(10)
_cell_measurement_theta_max      72.5810
_cell_measurement_theta_min      3.8240
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22695
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.669
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      235.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  33.00   1.00   20.00    --  -40.20  57.00  60.00  101
  2  ω   -107.00 -49.00   1.00   20.00    --  -40.20 -57.00 -90.00   58
  3  ω    -75.00  -8.00   1.00   20.00    --  -40.20 125.00-180.00   67
  4  ω    103.00 169.00   1.00   60.00    --  103.61  77.00 -30.00   66
  5  ω    120.00 174.00   1.00   60.00    --  103.61 125.00  30.00   54
  6  ω    108.00 154.00   1.00   60.00    --  103.61  77.00 120.00   46
  7  ω     63.00 125.00   1.00   60.00    --  103.61 -61.00-120.00   62
  8  ω     37.00 136.00   1.00   60.00    --  103.61 -77.00  90.00   99
  9  ω    105.00 170.00   1.00   60.00    --  103.61  77.00-150.00   65
 10  ω    122.00 162.00   1.00   60.00    --  103.61  77.00  90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112619000
_diffrn_orient_matrix_UB_12      -0.1127559000
_diffrn_orient_matrix_UB_13      -0.0172556000
_diffrn_orient_matrix_UB_21      0.0600736000
_diffrn_orient_matrix_UB_22      -0.0066338000
_diffrn_orient_matrix_UB_23      -0.0347467000
_diffrn_orient_matrix_UB_31      0.0273982000
_diffrn_orient_matrix_UB_32      -0.0314323000
_diffrn_orient_matrix_UB_33      0.0691291000
_diffrn_oxdiff_digest_frames     
;
014b48e17a48c00903f5435f244ecfec2a000272ff9
;
_diffrn_oxdiff_digest_hkl        
;
0178f81b379d1d5fe99f8f879864eff2126f93
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.606
_reflns_Friedel_fraction_max     0.578
_reflns_number_gt                8219
_reflns_number_total             9212
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 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         0.438
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2626 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.064
_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)+(0.0712P)²+0.7032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F2) = Uanis(F4) = Uanis(F3A) = Uanis(F3) = Uanis(F0AA) = Uanis(F1A) =
Uanis(F1AA) = Uanis(F2A) = Uanis(F1)
3. Others
 Fixed Sof: F2(0.5) F1(0.5) F3(0.5) F2A(0.3) F3A(0.3) F1A(0.3) F0AA(0.2)
 F1AA(0.2) F4(0.2)
4.a Ternary CH refined with riding coordinates:
 C59(H59), C24(H24), C21(H21), C36(H36), C50(H50), C47(H47), C62(H62), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C39(H39A,H39B), C38(H38A,H38B), C12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C44(H44), C9(H9), C16(H16), C7(H7), C10(H10), C43(H43), C18(H18),
 C6(H6), C28(H28), C56(H56), C17(H17), C29(H29), C55(H55), C54(H54), C30(H30)
4.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C60(H60A,H60B,H60C), C20(H20A,H20B,H20C), C63(H63A,
 H63B,H63C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C61(H61A,H61B,H61C),
 C37(H37A,H37B,H37C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C22(H22A,H22B,
 H22C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.60804(3) 0.34944(5) 0.49520(4) 0.03744(17) Uani 1 1 d . . . . .
P2 P 0.60099(4) 0.14276(5) 0.51281(5) 0.0473(2) Uani 1 1 d . . . . .
N3 N 0.72743(11) 0.33038(18) 0.60363(14) 0.0409(6) Uani 1 1 d . . . . .
N1 N 0.47622(11) 0.3245(2) 0.41365(14) 0.0402(6) Uani 1 1 d . . . . .
N2 N 0.46747(11) 0.16163(19) 0.44279(15) 0.0430(6) Uani 1 1 d . . . . .
N4 N 0.72772(12) 0.16105(19) 0.59535(15) 0.0463(6) Uani 1 1 d . . . . .
C4 C 0.69754(14) 0.2481(2) 0.57561(16) 0.0382(6) Uani 1 1 d . . . . .
C3 C 0.64874(14) 0.2480(2) 0.53601(17) 0.0375(6) Uani 1 1 d . . . . .
C14 C 0.50327(13) 0.4074(2) 0.37821(16) 0.0405(6) Uani 1 1 d . . . . .
N5 N 0.65241(13) 0.3680(2) 0.42430(17) 0.0490(7) Uani 1 1 d . . . . .
C52 C 0.70003(14) 0.4256(2) 0.61995(16) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.55947(13) 0.2451(2) 0.47223(16) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.50501(13) 0.2438(2) 0.44506(16) 0.0362(6) Uani 1 1 d . . . . .
C40 C 0.72210(15) 0.0653(2) 0.56068(18) 0.0437(7) Uani 1 1 d . . . . .
C42 C 0.6908(2) -0.1078(3) 0.5636(2) 0.0627(10) Uani 1 1 d . . . . .
H42 H 0.6721 -0.1613 0.5858 0.075 Uiso 1 1 calc R . . . .
C41 C 0.69353(16) -0.0135(2) 0.5952(2) 0.0502(8) Uani 1 1 d . . . . .
C57 C 0.72690(14) 0.5151(2) 0.59614(19) 0.0454(7) Uani 1 1 d . . . . .
C44 C 0.74185(19) -0.0450(3) 0.4657(2) 0.0625(10) Uani 1 1 d . . . . .
H44 H 0.7574 -0.0564 0.4222 0.075 Uiso 1 1 calc R . . . .
C19 C 0.53186(15) 0.3897(3) 0.31520(18) 0.0497(8) Uani 1 1 d . . . . .
C59 C 0.78631(15) 0.5144(3) 0.5623(2) 0.0509(8) Uani 1 1 d . . . . .
H59 H 0.7947 0.4444 0.5479 0.061 Uiso 1 1 calc R . . . .
C5 C 0.66978(14) 0.4580(2) 0.39506(18) 0.0444(7) Uani 1 1 d . . . . .
C26 C 0.47429(14) 0.0669(2) 0.47856(18) 0.0436(7) Uani 1 1 d . . . . .
C15 C 0.49455(15) 0.5064(3) 0.40305(19) 0.0475(7) Uani 1 1 d . . . . .
C8 C 0.70756(18) 0.6392(3) 0.3325(2) 0.0571(9) Uani 1 1 d . . . . .
C24 C 0.46278(17) 0.5280(3) 0.4699(2) 0.0541(9) Uani 1 1 d . . . . .
H24 H 0.4477 0.4633 0.4874 0.065 Uiso 1 1 calc R . . . .
C13 C 0.41754(14) 0.2948(3) 0.3921(2) 0.0547(9) Uani 1 1 d . . . . .
H13A H 0.4120 0.3075 0.3434 0.066 Uiso 1 1 calc R . . . .
H13B H 0.3884 0.3324 0.4177 0.066 Uiso 1 1 calc R . . . .
C9 C 0.7273(2) 0.5461(3) 0.3090(2) 0.0620(10) Uani 1 1 d . . . . .
H9 H 0.7534 0.5435 0.2724 0.074 Uiso 1 1 calc R . . . .
C45 C 0.74606(15) 0.0513(2) 0.4948(2) 0.0499(7) Uani 1 1 d . . . . .
C53 C 0.65034(15) 0.4288(3) 0.66138(19) 0.0490(8) Uani 1 1 d . . . . .
C16 C 0.51596(18) 0.5873(3) 0.3642(2) 0.0585(9) Uani 1 1 d . . . . .
H16 H 0.5109 0.6535 0.3799 0.070 Uiso 1 1 calc R . . . .
F2 F 0.7375(4) 0.7299(5) 0.2338(4) 0.0778(9) Uani 0.5 1 d . . P A 1
C39 C 0.78280(19) 0.1871(3) 0.6274(3) 0.0691(12) Uani 1 1 d . . . . .
H39A H 0.8146 0.1828 0.5947 0.083 Uiso 1 1 calc R . . . .
H39B H 0.7910 0.1430 0.6663 0.083 Uiso 1 1 calc R . . . .
F1 F 0.6968(3) 0.8165(5) 0.3148(4) 0.0778(9) Uani 0.5 1 d . . P A 1
C27 C 0.45058(18) 0.0543(3) 0.5437(2) 0.0541(8) Uani 1 1 d . . . . .
C7 C 0.66875(16) 0.6414(3) 0.3866(2) 0.0522(8) Uani 1 1 d . . . . .
H7 H 0.6549 0.7037 0.4022 0.063 Uiso 1 1 calc R . . . .
C21 C 0.53797(17) 0.2837(3) 0.28476(19) 0.0578(9) Uani 1 1 d . . . . .
H21 H 0.5243 0.2359 0.3199 0.069 Uiso 1 1 calc R . . . .
C38 C 0.77321(18) 0.2944(3) 0.6503(2) 0.0623(11) Uani 1 1 d . . . . .
H38A H 0.7605 0.2970 0.6979 0.075 Uiso 1 1 calc R . . . .
H38B H 0.8084 0.3346 0.6453 0.075 Uiso 1 1 calc R . . . .
C10 C 0.70872(19) 0.4571(3) 0.3395(2) 0.0575(9) Uani 1 1 d . . . . .
H10 H 0.7223 0.3952 0.3228 0.069 Uiso 1 1 calc R . . . .
C36 C 0.4184(2) 0.1395(3) 0.5807(2) 0.0682(11) Uani 1 1 d . . . . .
H36 H 0.4208 0.2016 0.5529 0.082 Uiso 1 1 calc R . . . .
C43 C 0.7154(2) -0.1231(3) 0.4997(3) 0.0695(11) Uani 1 1 d . . . . .
H43 H 0.7140 -0.1873 0.4797 0.083 Uiso 1 1 calc R . . . .
C50 C 0.6653(2) 0.0035(3) 0.6652(2) 0.0663(11) Uani 1 1 d . . . . .
H50 H 0.6561 0.0761 0.6687 0.080 Uiso 1 1 calc R . . . .
C18 C 0.55244(17) 0.4735(3) 0.2792(2) 0.0613(10) Uani 1 1 d . . . . .
H18 H 0.5721 0.4634 0.2379 0.074 Uiso 1 1 calc R . . . .
C6 C 0.65004(15) 0.5531(2) 0.41816(19) 0.0471(7) Uani 1 1 d . . . . .
H6 H 0.6242 0.5566 0.4549 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4566(2) -0.0392(3) 0.5763(3) 0.0736(12) Uani 1 1 d . . . . .
H28 H 0.4409 -0.0485 0.6200 0.088 Uiso 1 1 calc R . . . .
C11 C 0.7294(2) 0.7336(3) 0.3011(2) 0.0685(11) Uani 1 1 d . . . . .
C58 C 0.7904(2) 0.5821(4) 0.4989(3) 0.0794(13) Uani 1 1 d . . . . .
H58A H 0.7601 0.5643 0.4671 0.119 Uiso 1 1 calc GR . . . .
H58B H 0.8275 0.5726 0.4772 0.119 Uiso 1 1 calc GR . . . .
H58C H 0.7862 0.6519 0.5123 0.119 Uiso 1 1 calc GR . . . .
C31 C 0.50306(17) -0.0137(3) 0.4454(2) 0.0573(9) Uani 1 1 d . . . . .
C56 C 0.69988(18) 0.6074(3) 0.6097(3) 0.0634(10) Uani 1 1 d . . . . .
H56 H 0.7165 0.6675 0.5938 0.076 Uiso 1 1 calc R . . . .
C12 C 0.41360(18) 0.1849(3) 0.4073(3) 0.0724(13) Uani 1 1 d . . . . .
H12A H 0.3803 0.1704 0.4363 0.087 Uiso 1 1 calc R . . . .
H12B H 0.4103 0.1457 0.3651 0.087 Uiso 1 1 calc R . . . .
C17 C 0.54465(19) 0.5704(3) 0.3027(2) 0.0657(11) Uani 1 1 d . . . . .
H17 H 0.5587 0.6251 0.2773 0.079 Uiso 1 1 calc R . . . .
C29 C 0.4854(3) -0.1178(3) 0.5449(3) 0.0868(16) Uani 1 1 d . . . . .
H29 H 0.4894 -0.1799 0.5673 0.104 Uiso 1 1 calc R . . . .
C55 C 0.6489(2) 0.6108(3) 0.6463(3) 0.0769(14) Uani 1 1 d . . . . .
H55 H 0.6304 0.6729 0.6534 0.092 Uiso 1 1 calc R . . . .
F3 F 0.7813(3) 0.7635(4) 0.3316(4) 0.0778(9) Uani 0.5 1 d . . P A 1
C47 C 0.77438(17) 0.1359(3) 0.4534(2) 0.0600(9) Uani 1 1 d . . . . .
H47 H 0.7704 0.1994 0.4793 0.072 Uiso 1 1 calc R . . . .
C54 C 0.62480(19) 0.5236(3) 0.6726(3) 0.0677(11) Uani 1 1 d . . . . .
H54 H 0.5908 0.5278 0.6984 0.081 Uiso 1 1 calc R . . . .
C30 C 0.5080(2) -0.1049(3) 0.4815(3) 0.0771(14) Uani 1 1 d . . . . .
H30 H 0.5276 -0.1589 0.4611 0.093 Uiso 1 1 calc R . . . .
C48 C 0.8397(2) 0.1156(4) 0.4419(3) 0.0902(16) Uani 1 1 d . . . . .
H48A H 0.8590 0.1104 0.4856 0.135 Uiso 1 1 calc GR . . . .
H48B H 0.8564 0.1707 0.4161 0.135 Uiso 1 1 calc GR . . . .
H48C H 0.8446 0.0533 0.4169 0.135 Uiso 1 1 calc GR . . . .
C62 C 0.6260(2) 0.3358(3) 0.6978(2) 0.0654(11) Uani 1 1 d . . . . .
H62 H 0.6484 0.2760 0.6833 0.079 Uiso 1 1 calc R . . . .
C46 C 0.7441(2) 0.1491(4) 0.3842(2) 0.0771(13) Uani 1 1 d . . . . .
H46A H 0.7521 0.0913 0.3555 0.116 Uiso 1 1 calc GR . . . .
H46B H 0.7581 0.2097 0.3622 0.116 Uiso 1 1 calc GR . . . .
H46C H 0.7029 0.1546 0.3912 0.116 Uiso 1 1 calc GR . . . .
C23 C 0.4112(2) 0.5989(4) 0.4583(3) 0.0827(15) Uani 1 1 d . . . . .
H23A H 0.4249 0.6634 0.4418 0.124 Uiso 1 1 calc GR . . . .
H23B H 0.3908 0.6085 0.5010 0.124 Uiso 1 1 calc GR . . . .
H23C H 0.3853 0.5695 0.4250 0.124 Uiso 1 1 calc GR . . . .
C25 C 0.5028(2) 0.5728(4) 0.5246(3) 0.0761(13) Uani 1 1 d . . . . .
H25A H 0.5347 0.5273 0.5325 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.4814 0.5820 0.5666 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.5173 0.6373 0.5091 0.114 Uiso 1 1 calc GR . . . .
C60 C 0.83278(18) 0.5461(4) 0.6140(3) 0.0707(11) Uani 1 1 d . . . . .
H60A H 0.8292 0.6175 0.6235 0.106 Uiso 1 1 calc GR . . . .
H60B H 0.8706 0.5324 0.5953 0.106 Uiso 1 1 calc GR . . . .
H60C H 0.8278 0.5083 0.6559 0.106 Uiso 1 1 calc GR . . . .
C33 C 0.5255(2) -0.0050(4) 0.3732(3) 0.0793(13) Uani 1 1 d . . . . .
H33 H 0.5294 0.0674 0.3621 0.095 Uiso 1 1 calc R . . . .
C20 C 0.4990(3) 0.2700(5) 0.2229(3) 0.1001(19) Uani 1 1 d . . . . .
H20A H 0.4593 0.2813 0.2362 0.150 Uiso 1 1 calc GR . . . .
H20B H 0.5031 0.2021 0.2054 0.150 Uiso 1 1 calc GR . . . .
H20C H 0.5097 0.3179 0.1879 0.150 Uiso 1 1 calc GR . . . .
C63 C 0.6330(3) 0.3487(5) 0.7759(3) 0.0976(19) Uani 1 1 d . . . . .
H63A H 0.6724 0.3676 0.7862 0.146 Uiso 1 1 calc GR . . . .
H63B H 0.6239 0.2858 0.7985 0.146 Uiso 1 1 calc GR . . . .
H63C H 0.6071 0.4009 0.7918 0.146 Uiso 1 1 calc GR . . . .
C34 C 0.5842(2) -0.0559(5) 0.3611(3) 0.1010(19) Uani 1 1 d . . . . .
H34A H 0.6098 -0.0409 0.3988 0.151 Uiso 1 1 calc GR . . . .
H34B H 0.6009 -0.0308 0.3191 0.151 Uiso 1 1 calc GR . . . .
H34C H 0.5790 -0.1282 0.3577 0.151 Uiso 1 1 calc GR . . . .
C32 C 0.4820(3) -0.0516(7) 0.3234(4) 0.130(2) Uani 1 1 d . U . . .
H32A H 0.4779 -0.1229 0.3330 0.194 Uiso 1 1 calc GR . . . .
H32B H 0.4955 -0.0427 0.2770 0.194 Uiso 1 1 calc GR . . . .
H32C H 0.4450 -0.0187 0.3287 0.194 Uiso 1 1 calc GR . . . .
C61 C 0.5625(2) 0.3177(5) 0.6813(3) 0.0968(19) Uani 1 1 d . . . . .
H61A H 0.5397 0.3732 0.6987 0.145 Uiso 1 1 calc GR . . . .
H61B H 0.5500 0.2555 0.7025 0.145 Uiso 1 1 calc GR . . . .
H61C H 0.5576 0.3129 0.6323 0.145 Uiso 1 1 calc GR . . . .
C37 C 0.3554(3) 0.1162(6) 0.5947(5) 0.118(2) Uani 1 1 d . U . . .
H37A H 0.3359 0.1018 0.5521 0.177 Uiso 1 1 calc GR . . . .
H37B H 0.3375 0.1738 0.6164 0.177 Uiso 1 1 calc GR . . . .
H37C H 0.3527 0.0583 0.6246 0.177 Uiso 1 1 calc GR . . . .
C49 C 0.6085(3) -0.0546(5) 0.6735(3) 0.107(2) Uani 1 1 d . . . . .
H49A H 0.5842 -0.0427 0.6341 0.160 Uiso 1 1 calc GR . . . .
H49B H 0.5889 -0.0317 0.7142 0.160 Uiso 1 1 calc GR . . . .
H49C H 0.6165 -0.1260 0.6773 0.160 Uiso 1 1 calc GR . . . .
C51 C 0.7064(4) -0.0214(7) 0.7227(3) 0.126(3) Uani 1 1 d . . . . .
H51A H 0.7176 -0.0916 0.7197 0.189 Uiso 1 1 calc GR . . . .
H51B H 0.6876 -0.0092 0.7660 0.189 Uiso 1 1 calc GR . . . .
H51C H 0.7404 0.0208 0.7191 0.189 Uiso 1 1 calc GR . . . .
C22 C 0.5992(3) 0.2541(5) 0.2678(4) 0.111(2) Uani 1 1 d . U . . .
H22A H 0.6133 0.2956 0.2308 0.166 Uiso 1 1 calc GR . . . .
H22B H 0.6002 0.1839 0.2543 0.166 Uiso 1 1 calc GR . . . .
H22C H 0.6234 0.2638 0.3076 0.166 Uiso 1 1 calc GR . . . .
C35 C 0.4456(4) 0.1597(7) 0.6513(4) 0.149(3) Uani 1 1 d . U . . .
H35A H 0.4238 0.1248 0.6861 0.224 Uiso 1 1 calc GR . . . .
H35B H 0.4452 0.2315 0.6605 0.224 Uiso 1 1 calc GR . . . .
H35C H 0.4850 0.1357 0.6515 0.224 Uiso 1 1 calc GR . . . .
H2 H 0.627(2) 0.087(4) 0.464(3) 0.080(14) Uiso 1 1 d . . . . .
H5 H 0.668(2) 0.314(4) 0.405(3) 0.081(15) Uiso 1 1 d . . . . .
F2A F 0.7096(5) 0.7434(7) 0.2365(6) 0.0778(9) Uani 0.3 1 d . . P A 2
F3A F 0.7897(5) 0.7336(7) 0.2950(7) 0.0778(9) Uani 0.3 1 d . . P A 2
F1A F 0.7145(6) 0.8183(9) 0.3341(6) 0.0778(9) Uani 0.3 1 d . . P A 2
F0AA F 0.7552(9) 0.7973(10) 0.3424(8) 0.0778(9) Uani 0.2 1 d . . P A 3
F1AA F 0.6816(7) 0.7913(10) 0.2750(8) 0.0778(9) Uani 0.2 1 d . . P A 3
F4 F 0.7680(8) 0.7218(11) 0.2510(10) 0.0778(9) Uani 0.2 1 d . . P A 3


_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 C3 1.812(3) . ?
P1 N5 1.732(3) . ?
P1 C1 1.825(3) . ?
P2 C3 1.823(3) . ?
P2 C1 1.828(3) . ?
P2 H2 1.33(5) . ?
N3 C4 1.393(4) . ?
N3 C52 1.437(4) . ?
N3 C38 1.468(4) . ?
N1 C14 1.431(4) . ?
N1 C2 1.391(4) . ?
N1 C13 1.465(4) . ?
N2 C2 1.384(4) . ?
N2 C26 1.435(4) . ?
N2 C12 1.451(4) . ?
N4 C4 1.392(4) . ?
N4 C40 1.434(4) . ?
N4 C39 1.453(4) . ?
C4 C3 1.360(4) . ?
C14 C19 1.409(5) . ?
C14 C15 1.403(5) . ?
N5 C5 1.371(4) . ?
N5 H5 0.88(5) . ?
C52 C57 1.407(4) . ?
C52 C53 1.398(5) . ?
C1 C2 1.359(4) . ?
C40 C41 1.397(5) . ?
C40 C45 1.406(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.384(5) . ?
C42 C43 1.379(7) . ?
C41 C50 1.523(6) . ?
C57 C59 1.516(5) . ?
C57 C56 1.389(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(5) . ?
C44 C43 1.365(6) . ?
C19 C21 1.520(5) . ?
C19 C18 1.389(5) . ?
C59 H59 0.9800 . ?
C59 C58 1.522(6) . ?
C59 C60 1.525(6) . ?
C5 C10 1.403(5) . ?
C5 C6 1.404(5) . ?
C26 C27 1.388(5) . ?
C26 C31 1.406(5) . ?
C15 C24 1.516(5) . ?
C15 C16 1.394(5) . ?
C8 C9 1.383(5) . ?
C8 C7 1.380(6) . ?
C8 C11 1.471(5) . ?
C24 H24 0.9800 . ?
C24 C23 1.526(5) . ?
C24 C25 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.478(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C45 C47 1.519(5) . ?
C53 C54 1.396(5) . ?
C53 C62 1.519(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
F2 C11 1.320(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.495(5) . ?
F1 C11 1.348(9) . ?
C27 C36 1.523(6) . ?
C27 C28 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(5) . ?
C21 H21 0.9800 . ?
C21 C20 1.510(6) . ?
C21 C22 1.498(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C10 H10 0.9300 . ?
C36 H36 0.9800 . ?
C36 C37 1.504(8) . ?
C36 C35 1.532(9) . ?
C43 H43 0.9300 . ?
C50 H50 0.9800 . ?
C50 C49 1.523(7) . ?
C50 C51 1.499(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.365(6) . ?
C6 H6 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.371(7) . ?
C11 F3 1.390(8) . ?
C11 F2A 1.340(13) . ?
C11 F3A 1.393(12) . ?
C11 F1A 1.329(14) . ?
C11 F0AA 1.303(16) . ?
C11 F1AA 1.428(16) . ?
C11 F4 1.327(16) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C31 C30 1.395(6) . ?
C31 C33 1.498(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.372(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.346(8) . ?
C55 H55 0.9300 . ?
C55 C54 1.371(6) . ?
C47 H47 0.9800 . ?
C47 C48 1.542(6) . ?
C47 C46 1.525(7) . ?
C54 H54 0.9300 . ?
C30 H30 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.535(7) . ?
C62 C61 1.514(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.525(7) . ?
C33 C32 1.522(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P1 C1 82.52(12) . . ?
N5 P1 C3 98.49(14) . . ?
N5 P1 C1 105.79(15) . . ?
C3 P2 C1 82.11(12) . . ?
C3 P2 H2 109(2) . . ?
C1 P2 H2 109(2) . . ?
C4 N3 C52 123.2(2) . . ?
C4 N3 C38 110.2(2) . . ?
C52 N3 C38 117.3(3) . . ?
C14 N1 C13 117.7(3) . . ?
C2 N1 C14 125.8(2) . . ?
C2 N1 C13 111.2(3) . . ?
C2 N2 C26 126.5(3) . . ?
C2 N2 C12 112.5(3) . . ?
C26 N2 C12 120.4(3) . . ?
C4 N4 C40 123.2(3) . . ?
C4 N4 C39 111.0(3) . . ?
C40 N4 C39 119.2(3) . . ?
N4 C4 N3 106.5(3) . . ?
C3 C4 N3 128.9(3) . . ?
C3 C4 N4 124.5(3) . . ?
P1 C3 P2 98.01(15) . . ?
C4 C3 P1 132.3(2) . . ?
C4 C3 P2 129.6(2) . . ?
C19 C14 N1 119.7(3) . . ?
C15 C14 N1 118.6(3) . . ?
C15 C14 C19 121.2(3) . . ?
P1 N5 H5 117(3) . . ?
C5 N5 P1 128.5(2) . . ?
C5 N5 H5 114(3) . . ?
C57 C52 N3 117.6(3) . . ?
C53 C52 N3 120.7(3) . . ?
C53 C52 C57 121.6(3) . . ?
P1 C1 P2 97.37(15) . . ?
C2 C1 P1 131.9(2) . . ?
C2 C1 P2 129.8(2) . . ?
N2 C2 N1 106.5(3) . . ?
C1 C2 N1 126.9(3) . . ?
C1 C2 N2 126.6(3) . . ?
C41 C40 N4 117.9(3) . . ?
C41 C40 C45 121.6(3) . . ?
C45 C40 N4 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.7(4) . . ?
C40 C41 C50 121.3(3) . . ?
C42 C41 C40 118.2(4) . . ?
C42 C41 C50 120.5(4) . . ?
C52 C57 C59 122.2(3) . . ?
C56 C57 C52 118.2(3) . . ?
C56 C57 C59 119.4(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(4) . . ?
C14 C19 C21 122.2(3) . . ?
C18 C19 C14 117.8(4) . . ?
C18 C19 C21 120.0(3) . . ?
C57 C59 H59 107.8 . . ?
C57 C59 C58 113.8(3) . . ?
C57 C59 C60 110.1(3) . . ?
C58 C59 H59 107.8 . . ?
C58 C59 C60 109.3(3) . . ?
C60 C59 H59 107.8 . . ?
N5 C5 C10 119.9(3) . . ?
N5 C5 C6 122.8(3) . . ?
C10 C5 C6 117.4(3) . . ?
C27 C26 N2 120.1(3) . . ?
C27 C26 C31 120.9(3) . . ?
C31 C26 N2 118.9(3) . . ?
C14 C15 C24 122.5(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C24 119.3(3) . . ?
C9 C8 C11 119.9(4) . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 C11 121.3(4) . . ?
C15 C24 H24 107.8 . . ?
C15 C24 C23 111.3(3) . . ?
C15 C24 C25 112.3(3) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C23 109.6(4) . . ?
N1 C13 H13A 110.7 . . ?
N1 C13 H13B 110.7 . . ?
N1 C13 C12 105.1(3) . . ?
H13A C13 H13B 108.8 . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C40 C45 C47 123.6(3) . . ?
C44 C45 C40 117.5(3) . . ?
C44 C45 C47 118.8(4) . . ?
C52 C53 C62 123.0(3) . . ?
C54 C53 C52 117.4(3) . . ?
C54 C53 C62 119.5(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
N4 C39 H39A 111.2 . . ?
N4 C39 H39B 111.2 . . ?
N4 C39 C38 102.8(3) . . ?
H39A C39 H39B 109.1 . . ?
C38 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
C26 C27 C36 122.2(3) . . ?
C26 C27 C28 118.8(4) . . ?
C28 C27 C36 119.0(4) . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C19 C21 H21 106.7 . . ?
C20 C21 C19 111.3(4) . . ?
C20 C21 H21 106.7 . . ?
C22 C21 C19 114.2(4) . . ?
C22 C21 H21 106.7 . . ?
C22 C21 C20 110.7(4) . . ?
N3 C38 C39 103.1(3) . . ?
N3 C38 H38A 111.1 . . ?
N3 C38 H38B 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C27 C36 H36 109.0 . . ?
C27 C36 C35 110.5(5) . . ?
C37 C36 C27 113.8(4) . . ?
C37 C36 H36 109.0 . . ?
C37 C36 C35 105.5(5) . . ?
C35 C36 H36 109.0 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C41 C50 H50 107.2 . . ?
C49 C50 C41 112.7(4) . . ?
C49 C50 H50 107.2 . . ?
C51 C50 C41 111.4(4) . . ?
C51 C50 H50 107.2 . . ?
C51 C50 C49 110.7(5) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
F2 C11 C8 115.3(4) . . ?
F2 C11 F1 107.7(5) . . ?
F2 C11 F3 108.1(5) . . ?
F1 C11 C8 114.2(5) . . ?
F1 C11 F3 99.5(5) . . ?
F3 C11 C8 110.7(4) . . ?
F2A C11 C8 110.7(6) . . ?
F2A C11 F3A 105.0(7) . . ?
F3A C11 C8 112.0(5) . . ?
F1A C11 C8 114.8(6) . . ?
F1A C11 F2A 106.5(7) . . ?
F1A C11 F3A 107.3(7) . . ?
F0AA C11 C8 116.3(7) . . ?
F0AA C11 F1AA 103.2(10) . . ?
F0AA C11 F4 102.8(11) . . ?
F1AA C11 C8 109.5(6) . . ?
F4 C11 C8 115.7(7) . . ?
F4 C11 F1AA 108.5(11) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C26 C31 C33 122.3(4) . . ?
C30 C31 C26 117.1(4) . . ?
C30 C31 C33 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
N2 C12 C13 104.4(3) . . ?
N2 C12 H12A 110.9 . . ?
N2 C12 H12B 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55 119.6 . . ?
C45 C47 H47 108.2 . . ?
C45 C47 C48 111.6(3) . . ?
C45 C47 C46 110.8(4) . . ?
C48 C47 H47 108.2 . . ?
C46 C47 H47 108.2 . . ?
C46 C47 C48 109.7(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C31 C30 H30 118.7 . . ?
C29 C30 C31 122.5(4) . . ?
C29 C30 H30 118.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 C62 H62 108.6 . . ?
C53 C62 C63 109.4(4) . . ?
C63 C62 H62 108.6 . . ?
C61 C62 C53 112.5(4) . . ?
C61 C62 H62 108.6 . . ?
C61 C62 C63 109.1(4) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 C33 H33 108.1 . . ?
C31 C33 C34 114.6(5) . . ?
C31 C33 C32 109.7(5) . . ?
C34 C33 H33 108.1 . . ?
C32 C33 H33 108.1 . . ?
C32 C33 C34 107.9(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.910
####################################################################### 
# 
# 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_8c
_database_code_depnum_ccdc_archive 'CCDC 1988883'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 N4 O P2'
_chemical_formula_sum            'C62 H82 N4 O P2'
_chemical_formula_weight         961.25
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.71500(10)
_cell_length_b                   22.9346(2)
_cell_length_c                   21.8186(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.4350(10)
_cell_angle_gamma                90
_cell_volume                     6276.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18347
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8390
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.142
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  18.00   0.50    0.50    --    0.00  57.00 -30.00   70
  2  ω    -41.00  16.00   0.50    0.50    --    0.00 -38.00  90.00  114
  3  ω    -20.00  18.00   0.50    0.50    --    0.00 -19.00 150.00   76
  4  ω     51.00  89.00   0.50    0.50    --    0.00  57.00 -30.00   76
  5  ω     61.00  87.00   0.50    0.50    --    0.00  38.00  60.00   52
  6  ω     47.00 127.00   0.50    1.14    --   95.20 -82.00 150.00  160
  7  ω     80.00 106.00   0.50    1.14    --   95.20 -82.00 120.00   52
  8  ω      9.00  86.00   0.50    1.14    --   95.20 -30.00  60.00  154
  9  ω     10.00  70.00   0.50    1.14    --   95.20 -61.00  90.00  120
 10  ω     15.00 118.00   0.50    1.14    --   95.20 -61.00 150.00  206
 11  ω     79.00 181.00   0.50    1.14    --   95.20  15.00-180.00  204
 12  ω     46.00  99.00   0.50    1.14    --   95.20 -45.00 -60.00  106
 13  ω    119.00 173.00   0.50    1.14    --   95.20  45.00  30.00  108
 14  ω      8.00  33.00   0.50    1.14    --   95.20 -77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1200444000
_diffrn_orient_matrix_UB_12      -0.0119191000
_diffrn_orient_matrix_UB_13      0.0033586000
_diffrn_orient_matrix_UB_21      -0.0150541000
_diffrn_orient_matrix_UB_22      -0.0023782000
_diffrn_orient_matrix_UB_23      -0.0714957000
_diffrn_orient_matrix_UB_31      0.0210686000
_diffrn_orient_matrix_UB_32      0.0660428000
_diffrn_orient_matrix_UB_33      -0.0019882000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10936
_reflns_number_total             12416
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.727
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12416
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.060
_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)+(0.0653P)²+2.3401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C61
 1.5 with sigma of 0.0001
 C63-C61
 1.5 with sigma of 0.0001
3. Others
 Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Fixed Sof: H61(0.7) H61A(0.3) C62(0.7) H62A(0.7) H62B(0.7) H62C(0.7) C63(0.3)
 H63A(0.3) H63B(0.3) H63C(0.3)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C35(H35), C23(H23), C32(H32), C46(H46), C58(H58), C49(H49),
 C61(H61), C61(H61A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C37(H37A,H37B), C38(H38A,H38B), C12(H12A,
 H12B), C12A(H12C,H12D)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C10(H10), C6(H6), C9(H9), C55(H55), C41(H41),
 C7(H7), C42(H42), C8(H8), C43(H43), C54(H54), C53(H53), C27(H27), C29(H29),
 C28(H28)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C22(H22A,H22B,H22C), C57(H57A,H57B,H57C), C24(H24A,H24B,H24C), C48(H48A,
 H48B,H48C), C59(H59A,H59B,H59C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C),
 C33(H33A,H33B,H33C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32345(3) 0.70274(2) 0.44109(2) 0.02375(9) Uani 1 1 d . . . . .
P2 P 0.22335(3) 0.80312(2) 0.39481(2) 0.03213(11) Uani 1 1 d . . . . .
O1 O 0.33771(9) 0.66929(4) 0.37293(5) 0.0301(2) Uani 1 1 d . . . . .
N2 N 0.46701(9) 0.86522(5) 0.43393(6) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.06002(9) 0.65935(5) 0.45177(6) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.54913(10) 0.78119(5) 0.46317(6) 0.0258(3) Uani 1 1 d . . . . .
N4 N -0.00350(10) 0.74266(6) 0.40748(6) 0.0285(3) Uani 1 1 d . . . . .
C25 C 0.38686(12) 0.90983(6) 0.42556(7) 0.0276(3) Uani 1 1 d . . . . .
C4 C 0.08997(11) 0.71088(6) 0.42635(6) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.45093(11) 0.80593(6) 0.43886(6) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.58625(11) 0.72659(6) 0.44288(7) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.59573(11) 0.71809(6) 0.38001(7) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.62130(11) 0.68438(6) 0.48821(7) 0.0266(3) Uani 1 1 d . . . . .
C39 C 0.13131(11) 0.61951(6) 0.48832(7) 0.0257(3) Uani 1 1 d . . . . .
C51 C -0.01317(11) 0.78243(7) 0.35553(7) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.18889(11) 0.73014(6) 0.41941(7) 0.0250(3) Uani 1 1 d . . . . .
C56 C -0.00413(12) 0.76184(7) 0.29614(7) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.37679(11) 0.61395(6) 0.36896(7) 0.0275(3) Uani 1 1 d . . . . .
C17 C 0.63579(12) 0.66489(7) 0.36351(7) 0.0306(3) Uani 1 1 d . . . . .
H17 H 0.6399 0.6577 0.3220 0.037 Uiso 1 1 calc R . . . .
C1 C 0.35772(11) 0.77664(6) 0.42333(7) 0.0250(3) Uani 1 1 d . . . . .
C16 C 0.66956(12) 0.62263(7) 0.40744(8) 0.0330(3) Uani 1 1 d . . . . .
H16 H 0.6965 0.5875 0.3954 0.040 Uiso 1 1 calc R . . . .
C44 C 0.14029(12) 0.56314(7) 0.46438(7) 0.0309(3) Uani 1 1 d . . . . .
C15 C 0.66329(12) 0.63254(7) 0.46910(8) 0.0316(3) Uani 1 1 d . . . . .
H15 H 0.6875 0.6041 0.4985 0.038 Uiso 1 1 calc R . . . .
C40 C 0.18442(13) 0.63550(7) 0.54725(7) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.57712(12) 0.88198(7) 0.45809(8) 0.0312(3) Uani 1 1 d . . . . .
H11A H 0.5801 0.9140 0.4874 0.037 Uiso 0.698(15) 1 calc R . P A 1
H11B H 0.6156 0.8927 0.4249 0.037 Uiso 0.698(15) 1 calc R . P A 1
H11C H 0.5804 0.9021 0.4975 0.037 Uiso 0.302(15) 1 calc R . P A 2
H11D H 0.6038 0.9080 0.4292 0.037 Uiso 0.302(15) 1 calc R . P A 2
C20 C 0.56956(12) 0.76528(7) 0.33075(7) 0.0292(3) Uani 1 1 d . . . . .
H20 H 0.5486 0.8004 0.3513 0.035 Uiso 1 1 calc R . . . .
C26 C 0.35540(13) 0.93499(7) 0.47820(8) 0.0324(3) Uani 1 1 d . . . . .
C30 C 0.34832(13) 0.92966(7) 0.36535(8) 0.0343(3) Uani 1 1 d . . . . .
C35 C 0.38803(13) 0.90954(7) 0.54267(7) 0.0342(3) Uani 1 1 d . . . . .
H35 H 0.4425 0.8798 0.5403 0.041 Uiso 1 1 calc R . . . .
C23 C 0.61689(14) 0.69475(7) 0.55636(7) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.5745 0.7300 0.5594 0.041 Uiso 1 1 calc R . . . .
C10 C 0.38196(13) 0.59428(7) 0.30910(8) 0.0326(3) Uani 1 1 d . . . . .
H10 H 0.3621 0.6189 0.2753 0.039 Uiso 1 1 calc R . . . .
C32 C 0.37897(15) 0.90018(8) 0.30845(7) 0.0379(4) Uani 1 1 d . . . . .
H32 H 0.3953 0.8594 0.3196 0.046 Uiso 1 1 calc R . . . .
C6 C 0.40796(13) 0.57751(7) 0.41930(8) 0.0322(3) Uani 1 1 d . . . . .
H6 H 0.4054 0.5904 0.4594 0.039 Uiso 1 1 calc R . . . .
C9 C 0.41658(14) 0.53830(7) 0.29993(8) 0.0393(4) Uani 1 1 d . . . . .
H9 H 0.4187 0.5252 0.2598 0.047 Uiso 1 1 calc R . . . .
C55 C -0.01644(15) 0.80209(8) 0.24728(8) 0.0403(4) Uani 1 1 d . . . . .
H55 H -0.0100 0.7896 0.2075 0.048 Uiso 1 1 calc R . . . .
C52 C -0.03515(13) 0.84126(7) 0.36595(8) 0.0371(4) Uani 1 1 d . . . . .
C37 C -0.05104(12) 0.66277(7) 0.46190(8) 0.0335(3) Uani 1 1 d . . . . .
H37A H -0.0556 0.6762 0.5035 0.040 Uiso 1 1 calc R . . . .
H37B H -0.0867 0.6254 0.4549 0.040 Uiso 1 1 calc R . . . .
C21 C 0.47625(14) 0.74795(8) 0.28060(8) 0.0382(4) Uani 1 1 d . . . . .
H21A H 0.4948 0.7137 0.2595 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.4606 0.7793 0.2513 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.4147 0.7400 0.2995 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.07410(14) 0.54350(7) 0.40330(8) 0.0368(4) Uani 1 1 d . . . . .
H46 H 0.0095 0.5675 0.3964 0.044 Uiso 1 1 calc R . . . .
C41 C 0.25490(14) 0.59546(8) 0.57975(8) 0.0395(4) Uani 1 1 d . . . . .
H41 H 0.2927 0.6056 0.6185 0.047 Uiso 1 1 calc R . . . .
C58 C 0.01592(14) 0.69838(7) 0.28155(8) 0.0363(4) Uani 1 1 d . . . . .
H58 H 0.0276 0.6769 0.3209 0.044 Uiso 1 1 calc R . . . .
C7 C 0.44303(15) 0.52149(7) 0.40933(9) 0.0403(4) Uani 1 1 d . . . . .
H7 H 0.4634 0.4969 0.4431 0.048 Uiso 1 1 calc R . . . .
C38 C -0.09720(12) 0.70707(8) 0.41346(8) 0.0379(4) Uani 1 1 d . . . . .
H38A H -0.1261 0.6884 0.3744 0.046 Uiso 1 1 calc R . . . .
H38B H -0.1525 0.7302 0.4275 0.046 Uiso 1 1 calc R . . . .
C42 C 0.26968(14) 0.54109(8) 0.55562(9) 0.0444(4) Uani 1 1 d . . . . .
H42 H 0.3190 0.5155 0.5773 0.053 Uiso 1 1 calc R . . . .
C8 C 0.44812(15) 0.50158(7) 0.35007(9) 0.0431(4) Uani 1 1 d . . . . .
H8 H 0.4723 0.4641 0.3439 0.052 Uiso 1 1 calc R . . . .
C43 C 0.21152(14) 0.52462(7) 0.49944(9) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.2197 0.4872 0.4845 0.049 Uiso 1 1 calc R . . . .
C49 C 0.16170(15) 0.69242(7) 0.57794(8) 0.0392(4) Uani 1 1 d . . . . .
H49 H 0.1218 0.7177 0.5461 0.047 Uiso 1 1 calc R . . . .
C54 C -0.03783(15) 0.85981(8) 0.25700(9) 0.0454(4) Uani 1 1 d . . . . .
H54 H -0.0458 0.8859 0.2239 0.054 Uiso 1 1 calc R . . . .
C53 C -0.04741(15) 0.87904(8) 0.31538(9) 0.0429(4) Uani 1 1 d . . . . .
H53 H -0.0624 0.9181 0.3213 0.051 Uiso 1 1 calc R . . . .
C45 C 0.13245(16) 0.55359(9) 0.34890(9) 0.0474(4) Uani 1 1 d . . . . .
H45A H 0.1557 0.5934 0.3490 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.0854 0.5455 0.3108 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.1932 0.5282 0.3525 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.28753(16) 0.98311(8) 0.46927(9) 0.0482(5) Uani 1 1 d . . . . .
H27 H 0.2654 1.0008 0.5034 0.058 Uiso 1 1 calc R . . . .
C19 C 0.66779(14) 0.78056(8) 0.30146(8) 0.0413(4) Uani 1 1 d . . . . .
H19A H 0.7269 0.7888 0.3337 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.6526 0.8142 0.2753 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.6853 0.7482 0.2771 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.28084(18) 0.97800(8) 0.35918(10) 0.0523(5) Uani 1 1 d . . . . .
H29 H 0.2544 0.9923 0.3198 0.063 Uiso 1 1 calc R . . . .
C31 C 0.47999(17) 0.92706(9) 0.29107(9) 0.0515(5) Uani 1 1 d . . . . .
H31A H 0.4673 0.9674 0.2805 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.4991 0.9066 0.2561 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.5370 0.9241 0.3257 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.72893(18) 0.70562(10) 0.59264(10) 0.0571(5) Uani 1 1 d . . . . .
H22A H 0.7703 0.6706 0.5934 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.7239 0.7170 0.6344 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.7627 0.7361 0.5729 0.086 Uiso 1 1 calc GR . . . .
C57 C 0.11499(17) 0.69070(9) 0.25118(9) 0.0510(5) Uani 1 1 d . . . . .
H57A H 0.1062 0.7120 0.2128 0.076 Uiso 1 1 calc GR . . . .
H57B H 0.1248 0.6501 0.2431 0.076 Uiso 1 1 calc GR . . . .
H57C H 0.1763 0.7052 0.2785 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.56334(18) 0.64473(8) 0.58536(9) 0.0495(5) Uani 1 1 d . . . . .
H24A H 0.4923 0.6395 0.5632 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.5605 0.6536 0.6281 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.6035 0.6096 0.5831 0.074 Uiso 1 1 calc GR . . . .
C48 C 0.2627(2) 0.72455(10) 0.60673(10) 0.0599(6) Uani 1 1 d . . . . .
H48A H 0.3009 0.7016 0.6399 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.2440 0.7615 0.6227 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.3070 0.7308 0.5757 0.090 Uiso 1 1 calc GR . . . .
C59 C -0.08232(18) 0.67213(9) 0.24053(10) 0.0563(5) Uani 1 1 d . . . . .
H59A H -0.1433 0.6762 0.2610 0.084 Uiso 1 1 calc GR . . . .
H59B H -0.0699 0.6316 0.2335 0.084 Uiso 1 1 calc GR . . . .
H59C H -0.0952 0.6923 0.2014 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.6207(4) 0.82522(15) 0.4902(3) 0.0311(9) Uani 0.698(15) 1 d . . P A 1
H12A H 0.6925 0.8175 0.4826 0.037 Uiso 0.698(15) 1 calc R . P A 1
H12B H 0.6216 0.8275 0.5347 0.037 Uiso 0.698(15) 1 calc R . P A 1
C36 C 0.29252(18) 0.87973(11) 0.56349(9) 0.0568(5) Uani 1 1 d . . . . .
H36A H 0.2375 0.9080 0.5656 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.3141 0.8626 0.6037 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.2658 0.8498 0.5342 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.43540(18) 0.95491(9) 0.59030(9) 0.0510(5) Uani 1 1 d . . . . .
H34A H 0.4948 0.9736 0.5764 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.4590 0.9362 0.6295 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.3822 0.9835 0.5950 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.25284(19) 1.00476(9) 0.41055(11) 0.0617(6) Uani 1 1 d . . . . .
H28 H 0.2100 1.0379 0.4056 0.074 Uiso 1 1 calc R . . . .
C33 C 0.28904(18) 0.89993(9) 0.25227(9) 0.0528(5) Uani 1 1 d . . . . .
H33A H 0.2246 0.8860 0.2648 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.3082 0.8748 0.2206 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.2780 0.9388 0.2362 0.079 Uiso 1 1 calc GR . . . .
C50 C 0.0909(2) 0.68019(10) 0.62729(9) 0.0579(5) Uani 1 1 d . . . . .
H50A H 0.0261 0.6617 0.6080 0.087 Uiso 1 1 calc GR . . . .
H50B H 0.0744 0.7162 0.6459 0.087 Uiso 1 1 calc GR . . . .
H50C H 0.1280 0.6549 0.6587 0.087 Uiso 1 1 calc GR . . . .
C61 C -0.04186(15) 0.86696(8) 0.42930(9) 0.0636(7) Uani 1 1 d D . . . .
H61 H -0.0251 0.8371 0.4616 0.076 Uiso 0.7 1 calc R . P B 1
H61A H -0.0118 0.9044 0.4191 0.076 Uiso 0.3 1 calc R . P C 2
C47 C 0.0385(2) 0.47947(10) 0.40439(11) 0.0648(6) Uani 1 1 d . . . . .
H47A H 0.0999 0.4545 0.4087 0.097 Uiso 1 1 calc GR . . . .
H47B H -0.0082 0.4705 0.3664 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.0015 0.4734 0.4388 0.097 Uiso 1 1 calc GR . . . .
C60 C -0.1483(2) 0.89282(15) 0.43183(13) 0.0855(9) Uani 1 1 d . . . . .
H60A H -0.1649 0.9211 0.3992 0.128 Uiso 1 1 calc GR . . . .
H60B H -0.1473 0.9115 0.4713 0.128 Uiso 1 1 calc GR . . . .
H60C H -0.2013 0.8626 0.4266 0.128 Uiso 1 1 calc GR . . . .
C62 C 0.0310(2) 0.91835(10) 0.44366(15) 0.0571(8) Uani 0.7 1 d D . P D 1
H62A H 0.1023 0.9073 0.4396 0.086 Uiso 0.7 1 calc GR . P D 1
H62B H 0.0296 0.9312 0.4854 0.086 Uiso 0.7 1 calc GR . P D 1
H62C H 0.0076 0.9494 0.4152 0.086 Uiso 0.7 1 calc GR . P D 1
C63 C 0.0430(3) 0.8578(3) 0.48488(14) 0.0532(17) Uani 0.3 1 d D . P D 2
H63A H 0.0675 0.8182 0.4855 0.080 Uiso 0.3 1 calc GR . P D 2
H63B H 0.0142 0.8656 0.5221 0.080 Uiso 0.3 1 calc GR . P D 2
H63C H 0.1016 0.8837 0.4827 0.080 Uiso 0.3 1 calc GR . P D 2
H2 H 0.2175(18) 0.7958(9) 0.3331(10) 0.058(6) Uiso 1 1 d . . . . .
C12A C 0.6428(7) 0.8283(3) 0.4666(7) 0.031(2) Uani 0.302(15) 1 d . . P A 2
H12C H 0.6896 0.8277 0.5064 0.038 Uiso 0.302(15) 1 calc R . P A 2
H12D H 0.6844 0.8231 0.4334 0.038 Uiso 0.302(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.7093(11) . ?
P1 C3 1.8112(14) . ?
P1 C1 1.8077(14) . ?
P2 C3 1.8326(15) . ?
P2 C1 1.8238(15) . ?
P2 H2 1.35(2) . ?
O1 C5 1.3708(17) . ?
N2 C25 1.4345(18) . ?
N2 C2 1.3818(18) . ?
N2 C11 1.4642(19) . ?
N3 C4 1.3853(18) . ?
N3 C39 1.4336(18) . ?
N3 C37 1.4668(18) . ?
N1 C2 1.3948(18) . ?
N1 C13 1.4335(18) . ?
N1 C12 1.421(4) . ?
N1 C12A 1.601(9) . ?
N4 C4 1.3975(18) . ?
N4 C51 1.4443(18) . ?
N4 C38 1.467(2) . ?
C25 C26 1.401(2) . ?
C25 C30 1.401(2) . ?
C4 C3 1.365(2) . ?
C2 C1 1.356(2) . ?
C13 C18 1.410(2) . ?
C13 C14 1.404(2) . ?
C18 C17 1.392(2) . ?
C18 C20 1.523(2) . ?
C14 C15 1.395(2) . ?
C14 C23 1.516(2) . ?
C39 C44 1.406(2) . ?
C39 C40 1.400(2) . ?
C51 C56 1.402(2) . ?
C51 C52 1.404(2) . ?
C56 C55 1.399(2) . ?
C56 C58 1.520(2) . ?
C5 C10 1.394(2) . ?
C5 C6 1.385(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(2) . ?
C44 C46 1.523(2) . ?
C44 C43 1.400(2) . ?
C15 H15 0.9300 . ?
C40 C41 1.393(2) . ?
C40 C49 1.517(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C12 1.538(4) . ?
C11 C12A 1.482(8) . ?
C20 H20 0.9800 . ?
C20 C21 1.529(2) . ?
C20 C19 1.534(2) . ?
C26 C35 1.517(2) . ?
C26 C27 1.395(2) . ?
C30 C32 1.519(2) . ?
C30 C29 1.395(2) . ?
C35 H35 0.9800 . ?
C35 C36 1.526(2) . ?
C35 C34 1.523(2) . ?
C23 H23 0.9800 . ?
C23 C22 1.532(3) . ?
C23 C24 1.523(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(2) . ?
C32 H32 0.9800 . ?
C32 C31 1.528(3) . ?
C32 C33 1.533(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.375(3) . ?
C52 C53 1.391(2) . ?
C52 C61 1.518(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.513(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C45 1.517(2) . ?
C46 C47 1.538(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(3) . ?
C58 H58 0.9800 . ?
C58 C57 1.527(3) . ?
C58 C59 1.535(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C43 1.376(3) . ?
C8 H8 0.9300 . ?
C43 H43 0.9300 . ?
C49 H49 0.9800 . ?
C49 C48 1.524(3) . ?
C49 C50 1.538(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.372(3) . ?
C53 H53 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.377(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.375(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 C60 1.486(3) . ?
C61 C62 1.50011(11) . ?
C61 C63 1.49997(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?

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 C3 99.14(6) . . ?
O1 P1 C1 99.82(6) . . ?
C1 P1 C3 82.49(6) . . ?
C3 P2 H2 101.6(9) . . ?
C1 P2 C3 81.47(6) . . ?
C1 P2 H2 101.2(10) . . ?
C5 O1 P1 124.18(10) . . ?
C25 N2 C11 118.43(12) . . ?
C2 N2 C25 126.92(12) . . ?
C2 N2 C11 112.04(12) . . ?
C4 N3 C39 125.18(12) . . ?
C4 N3 C37 110.45(12) . . ?
C39 N3 C37 119.13(11) . . ?
C2 N1 C13 123.88(12) . . ?
C2 N1 C12 109.95(17) . . ?
C2 N1 C12A 110.8(3) . . ?
C13 N1 C12A 108.9(4) . . ?
C12 N1 C13 121.9(2) . . ?
C4 N4 C51 121.29(12) . . ?
C4 N4 C38 110.32(12) . . ?
C51 N4 C38 117.07(12) . . ?
C26 C25 N2 118.81(13) . . ?
C26 C25 C30 122.16(14) . . ?
C30 C25 N2 118.87(13) . . ?
N3 C4 N4 106.65(12) . . ?
C3 C4 N3 129.75(13) . . ?
C3 C4 N4 123.59(13) . . ?
N2 C2 N1 107.18(12) . . ?
C1 C2 N2 127.05(13) . . ?
C1 C2 N1 125.78(13) . . ?
C18 C13 N1 120.40(12) . . ?
C14 C13 N1 117.87(13) . . ?
C14 C13 C18 121.49(13) . . ?
C13 C18 C20 123.00(13) . . ?
C17 C18 C13 117.77(13) . . ?
C17 C18 C20 119.15(13) . . ?
C13 C14 C23 121.63(13) . . ?
C15 C14 C13 118.05(14) . . ?
C15 C14 C23 120.30(13) . . ?
C44 C39 N3 117.50(13) . . ?
C40 C39 N3 120.66(13) . . ?
C40 C39 C44 121.72(14) . . ?
C56 C51 N4 120.24(14) . . ?
C56 C51 C52 121.47(14) . . ?
C52 C51 N4 118.26(14) . . ?
P1 C3 P2 97.60(7) . . ?
C4 C3 P1 134.99(11) . . ?
C4 C3 P2 126.66(11) . . ?
C51 C56 C58 123.92(14) . . ?
C55 C56 C51 117.79(15) . . ?
C55 C56 C58 118.27(15) . . ?
O1 C5 C10 115.61(14) . . ?
O1 C5 C6 124.61(14) . . ?
C6 C5 C10 119.76(14) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.40(14) . . ?
C16 C17 H17 119.3 . . ?
P1 C1 P2 98.05(7) . . ?
C2 C1 P1 129.97(11) . . ?
C2 C1 P2 130.67(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.00(14) . . ?
C15 C16 H16 120.0 . . ?
C39 C44 C46 122.01(14) . . ?
C43 C44 C39 117.52(15) . . ?
C43 C44 C46 120.46(15) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.20(14) . . ?
C16 C15 H15 119.4 . . ?
C39 C40 C49 122.21(14) . . ?
C41 C40 C39 117.93(15) . . ?
C41 C40 C49 119.72(15) . . ?
N2 C11 H11A 111.5 . . ?
N2 C11 H11B 111.5 . . ?
N2 C11 H11C 110.0 . . ?
N2 C11 H11D 110.0 . . ?
N2 C11 C12 101.18(19) . . ?
N2 C11 C12A 108.2(3) . . ?
H11A C11 H11B 109.4 . . ?
H11C C11 H11D 108.4 . . ?
C12 C11 H11A 111.5 . . ?
C12 C11 H11B 111.5 . . ?
C12A C11 H11C 110.0 . . ?
C12A C11 H11D 110.0 . . ?
C18 C20 H20 107.7 . . ?
C18 C20 C21 111.99(13) . . ?
C18 C20 C19 110.96(13) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C19 110.53(13) . . ?
C19 C20 H20 107.7 . . ?
C25 C26 C35 122.04(14) . . ?
C27 C26 C25 117.69(15) . . ?
C27 C26 C35 120.19(15) . . ?
C25 C30 C32 121.65(14) . . ?
C29 C30 C25 117.62(16) . . ?
C29 C30 C32 120.73(15) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C36 109.79(15) . . ?
C26 C35 C34 112.79(14) . . ?
C36 C35 H35 107.9 . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.36(15) . . ?
C14 C23 H23 107.8 . . ?
C14 C23 C22 110.57(15) . . ?
C14 C23 C24 112.34(14) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C22 110.43(16) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.09(16) . . ?
C9 C10 H10 120.0 . . ?
C30 C32 H32 107.1 . . ?
C30 C32 C31 111.22(15) . . ?
C30 C32 C33 113.42(16) . . ?
C31 C32 H32 107.1 . . ?
C31 C32 C33 110.50(15) . . ?
C33 C32 H32 107.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.44(15) . . ?
C7 C6 H6 120.3 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.50(16) . . ?
C8 C9 H9 119.7 . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.20(17) . . ?
C54 C55 H55 119.4 . . ?
C51 C52 C61 124.26(15) . . ?
C53 C52 C51 118.00(16) . . ?
C53 C52 C61 117.69(16) . . ?
N3 C37 H37A 111.4 . . ?
N3 C37 H37B 111.4 . . ?
N3 C37 C38 101.73(12) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C44 C46 H46 107.3 . . ?
C44 C46 C47 113.00(16) . . ?
C45 C46 C44 111.62(14) . . ?
C45 C46 H46 107.3 . . ?
C45 C46 C47 109.93(16) . . ?
C47 C46 H46 107.3 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.22(16) . . ?
C42 C41 H41 119.4 . . ?
C56 C58 H58 107.8 . . ?
C56 C58 C57 112.33(15) . . ?
C56 C58 C59 110.43(15) . . ?
C57 C58 H58 107.8 . . ?
C57 C58 C59 110.62(16) . . ?
C59 C58 H58 107.8 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.16(17) . . ?
C8 C7 H7 119.4 . . ?
N4 C38 C37 102.00(12) . . ?
N4 C38 H38A 111.4 . . ?
N4 C38 H38B 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.09(16) . . ?
C43 C42 H42 120.0 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.04(15) . . ?
C7 C8 H8 120.5 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.24(16) . . ?
C42 C43 H43 119.4 . . ?
C40 C49 H49 108.0 . . ?
C40 C49 C48 112.92(16) . . ?
C40 C49 C50 109.13(15) . . ?
C48 C49 H49 108.0 . . ?
C48 C49 C50 110.51(17) . . ?
C50 C49 H49 108.0 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.17(16) . . ?
C53 C54 H54 119.9 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.37(16) . . ?
C54 C53 H53 119.3 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.77(17) . . ?
C28 C27 H27 119.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.90(18) . . ?
C28 C29 H29 119.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C12 C11 104.7(2) . . ?
N1 C12 H12A 110.8 . . ?
N1 C12 H12B 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.73(17) . . ?
C29 C28 H28 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C61 H61 110.2 . . ?
C52 C61 H61A 92.9 . . ?
C60 C61 C52 112.10(17) . . ?
C60 C61 H61 110.2 . . ?
C60 C61 H61A 92.9 . . ?
C60 C61 C62 102.3(2) . . ?
C60 C61 C63 124.4(3) . . ?
C62 C61 C52 111.73(19) . . ?
C62 C61 H61 110.2 . . ?
C63 C61 C52 122.8(2) . . ?
C63 C61 H61A 92.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N1 C12A H12C 112.0 . . ?
N1 C12A H12D 112.0 . . ?
C11 C12A N1 98.9(5) . . ?
C11 C12A H12C 112.0 . . ?
C11 C12A H12D 112.0 . . ?
H12C C12A H12D 109.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.058 0.083 0.313 285.4 54.0 ?
2 0.058 -0.083 0.687 285.4 54.0 ?
3 -0.558 0.417 0.813 285.4 54.1 ?
4 -0.442 0.583 0.187 285.4 53.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1988881'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 N4 P2'
_chemical_formula_sum            'C64 H82 N4 P2'
_chemical_formula_weight         969.27
_chemical_absolute_configuration ?
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5962(2)
_cell_length_b                   13.0948(2)
_cell_length_c                   34.8018(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5740.37(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6967
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5420
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14864
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.393
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -21.00   1.00    5.00    --  -40.08 -38.00-150.00   90
  2  ω    -36.00   2.00   1.00    5.00    --  -40.08  19.00   0.00   38
  3  ω     50.00  81.00   1.00    5.00    --   40.08 -99.00-180.00   31
  4  ω     37.00 103.00   1.00   20.00    --  105.48 -94.00-120.00   66
  5  ω     81.00 171.00   1.00   20.00    --  105.48  30.00-120.00   90
  6  ω    102.00 170.00   1.00   20.00    --  105.48 125.00-120.00   68
  7  ω     79.00 129.00   1.00   20.00    --  105.48 -45.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136573000
_diffrn_orient_matrix_UB_12      0.1135610000
_diffrn_orient_matrix_UB_13      0.0105620000
_diffrn_orient_matrix_UB_21      0.0125532000
_diffrn_orient_matrix_UB_22      0.0293509000
_diffrn_orient_matrix_UB_23      -0.0426219000
_diffrn_orient_matrix_UB_31      -0.1208423000
_diffrn_orient_matrix_UB_32      -0.0097064000
_diffrn_orient_matrix_UB_33      -0.0055906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.556
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.672
_reflns_number_gt                9110
_reflns_number_total             9701
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.535
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3093 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.033
_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)+(0.0483P)²+1.3742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Everything fixed:
 H2
2.b Ternary CH refined with riding coordinates:
 C37(H37), C25(H25), C63(H63), C22(H22), C51(H51), C48(H48), C34(H34), C60(H60)
2.c Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B), C13(H13A,H13B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 C45(H45), C17(H17), C11(H11), C29(H29), C19(H19), C18(H18), C43(H43),
 C12(H12), C44(H44), C57(H57), C10(H10), C31(H31), C9(H9), C30(H30), C8(H8),
 C56(H56), C55(H55)
2.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C), C23(H23A,H23B,
 H23C), C33(H33A,H33B,H33C), C64(H64A,H64B,H64C), C35(H35A,H35B,H35C), C24(H24A,
 H24B,H24C), C49(H49A,H49B,H49C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C38(H38A,H38B,H38C), C59(H59A,H59B,
 H59C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.78830(5) 0.54879(5) 0.62832(2) 0.02253(13) Uani 1 1 d . . . . .
P2 P 0.57744(5) 0.52826(5) 0.60976(2) 0.02694(14) Uani 1 1 d . . . . .
N2 N 0.54827(16) 0.75675(16) 0.65437(6) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.72277(16) 0.78613(16) 0.65921(6) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.64955(17) 0.31193(16) 0.56390(6) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.82028(16) 0.32451(17) 0.57867(6) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.64723(18) 0.71552(18) 0.64691(6) 0.0189(4) Uani 1 1 d . . . . .
C27 C 0.82229(19) 0.80054(18) 0.63962(7) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.72294(19) 0.37121(18) 0.58368(6) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.70172(18) 0.45706(18) 0.60426(6) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.66593(18) 0.62342(18) 0.63093(7) 0.0200(4) Uani 1 1 d . . . . .
C58 C 0.9347(2) 0.28607(19) 0.63324(7) 0.0286(5) Uani 1 1 d . . . . .
C16 C 0.3855(2) 0.7100(2) 0.62162(7) 0.0251(5) Uani 1 1 d . . . . .
C53 C 0.91412(19) 0.34415(18) 0.60033(7) 0.0228(5) Uani 1 1 d . . . . .
C15 C 0.45016(19) 0.70149(18) 0.65409(7) 0.0225(5) Uani 1 1 d . . . . .
C6 C 0.7846(2) 0.5004(2) 0.71226(7) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.9163(2) 0.7896(2) 0.66081(8) 0.0306(6) Uani 1 1 d . . . . .
C42 C 0.5375(2) 0.4049(2) 0.51856(7) 0.0267(5) Uani 1 1 d . . . . .
C41 C 0.5475(2) 0.34791(19) 0.55231(7) 0.0241(5) Uani 1 1 d . . . . .
C28 C 0.8243(2) 0.82940(19) 0.60079(7) 0.0251(5) Uani 1 1 d . . . . .
C46 C 0.4592(2) 0.3230(2) 0.57497(8) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.7769(2) 0.4942(2) 0.75333(7) 0.0307(6) Uani 1 1 d . . . . .
C40 C 0.6995(2) 0.2287(2) 0.54289(9) 0.0371(7) Uani 1 1 d . . . . .
H40A H 0.6919 0.2383 0.5154 0.045 Uiso 1 1 calc R . . . .
H40B H 0.6684 0.1636 0.5500 0.045 Uiso 1 1 calc R . . . .
C20 C 0.4192(2) 0.6453(2) 0.68654(7) 0.0283(5) Uani 1 1 d . . . . .
C5 C 0.7866(2) 0.5086(2) 0.67811(7) 0.0292(5) Uani 1 1 d . . . . .
C37 C 0.7240(2) 0.8471(2) 0.57766(7) 0.0297(5) Uani 1 1 d . . . . .
H37 H 0.6641 0.8264 0.5938 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4243(2) 0.7624(2) 0.58530(7) 0.0317(6) Uani 1 1 d . . . . .
H25 H 0.5021 0.7606 0.5857 0.038 Uiso 1 1 calc R . . . .
C63 C 0.9623(3) 0.4774(2) 0.55027(8) 0.0384(7) Uani 1 1 d . . . . .
H63 H 0.8850 0.4824 0.5475 0.046 Uiso 1 1 calc R . . . .
C45 C 0.3596(2) 0.3573(2) 0.56301(9) 0.0375(7) Uani 1 1 d . . . . .
H45 H 0.2998 0.3414 0.5775 0.045 Uiso 1 1 calc R . . . .
C54 C 0.9859(2) 0.4177(2) 0.58672(8) 0.0283(5) Uani 1 1 d . . . . .
C17 C 0.2839(2) 0.6674(2) 0.62318(8) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.2391 0.6727 0.6020 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7445(2) 0.3986(3) 0.81163(9) 0.0383(7) Uani 1 1 d . . . . .
H11 H 0.7286 0.3372 0.8238 0.046 Uiso 1 1 calc R . . . .
C29 C 0.9225(2) 0.8452(2) 0.58351(8) 0.0323(6) Uani 1 1 d . . . . .
H29 H 0.9253 0.8631 0.5577 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3162(2) 0.6051(2) 0.68668(9) 0.0339(6) Uani 1 1 d . . . . .
H19 H 0.2925 0.5694 0.7081 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2491(2) 0.6174(2) 0.65573(9) 0.0352(6) Uani 1 1 d . . . . .
H18 H 0.1802 0.5920 0.6568 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4367(2) 0.4380(2) 0.50783(8) 0.0355(6) Uani 1 1 d . . . . .
H43 H 0.4285 0.4764 0.4855 0.043 Uiso 1 1 calc R . . . .
C39 C 0.8139(2) 0.2336(2) 0.55455(10) 0.0406(7) Uani 1 1 d . . . . .
H39A H 0.8342 0.1731 0.5688 0.049 Uiso 1 1 calc R . . . .
H39B H 0.8596 0.2400 0.5322 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7538(2) 0.4021(2) 0.77199(8) 0.0344(6) Uani 1 1 d . . . . .
H12 H 0.7445 0.3428 0.7577 0.041 Uiso 1 1 calc R . . . .
C22 C 0.4927(2) 0.6265(3) 0.72061(8) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.5644 0.6480 0.7133 0.046 Uiso 1 1 calc R . . . .
C44 C 0.3489(2) 0.4146(2) 0.52984(9) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.2822 0.4375 0.5223 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6707(2) 0.8769(2) 0.67489(9) 0.0351(6) Uani 1 1 d . . . . .
H13A H 0.6853 0.9363 0.6591 0.042 Uiso 1 1 calc R . . . .
H13B H 0.6949 0.8904 0.7009 0.042 Uiso 1 1 calc R . . . .
C57 C 1.0290(3) 0.3052(2) 0.65303(9) 0.0418(7) Uani 1 1 d . . . . .
H57 H 1.0443 0.2685 0.6752 0.050 Uiso 1 1 calc R . . . .
C51 C 0.6330(3) 0.4361(3) 0.49451(8) 0.0394(7) Uani 1 1 d . . . . .
H51 H 0.6960 0.4038 0.5057 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7587(3) 0.4855(3) 0.83306(8) 0.0438(7) Uani 1 1 d . . . . .
H10 H 0.7535 0.4826 0.8597 0.053 Uiso 1 1 calc R . . . .
C31 C 1.0124(2) 0.8081(2) 0.64200(9) 0.0381(7) Uani 1 1 d . . . . .
H31 H 1.0756 0.8020 0.6556 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4710(3) 0.2619(2) 0.61177(9) 0.0411(7) Uani 1 1 d . . . . .
H48 H 0.5430 0.2730 0.6216 0.049 Uiso 1 1 calc R . . . .
C34 C 0.9160(2) 0.7626(3) 0.70299(8) 0.0391(7) Uani 1 1 d . . . . .
H34 H 0.8460 0.7345 0.7092 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7807(3) 0.5769(3) 0.81528(9) 0.0465(8) Uani 1 1 d . . . . .
H9 H 0.7900 0.6357 0.8299 0.056 Uiso 1 1 calc R . . . .
C30 C 1.0156(2) 0.8351(2) 0.60385(9) 0.0386(7) Uani 1 1 d . . . . .
H30 H 1.0805 0.8464 0.5918 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7890(3) 0.5819(2) 0.77573(8) 0.0396(7) Uani 1 1 d . . . . .
H8 H 0.8028 0.6442 0.7639 0.047 Uiso 1 1 calc R . . . .
C60 C 0.8598(3) 0.2038(2) 0.64751(9) 0.0404(7) Uani 1 1 d . . . . .
H60 H 0.7993 0.2010 0.6298 0.048 Uiso 1 1 calc R . . . .
C56 C 1.0997(3) 0.3774(3) 0.64017(11) 0.0487(9) Uani 1 1 d . . . . .
H56 H 1.1622 0.3891 0.6537 0.058 Uiso 1 1 calc R . . . .
C36 C 0.7093(3) 0.9598(3) 0.56834(12) 0.0537(9) Uani 1 1 d . . . . .
H36A H 0.7077 0.9985 0.5918 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.6437 0.9692 0.5548 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.7672 0.9829 0.5526 0.081 Uiso 1 1 calc GR . . . .
C55 C 1.0789(2) 0.4327(2) 0.60727(10) 0.0403(7) Uani 1 1 d . . . . .
H55 H 1.1279 0.4808 0.5988 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3880(3) 0.7091(3) 0.54871(8) 0.0508(8) Uani 1 1 d . . . . .
H26A H 0.4043 0.6376 0.5503 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.4241 0.7383 0.5270 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.3128 0.7179 0.5457 0.076 Uiso 1 1 calc GR . . . .
C47 C 0.3930(3) 0.2938(3) 0.64313(10) 0.0567(9) Uani 1 1 d . . . . .
H47A H 0.3969 0.3664 0.6468 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.4108 0.2599 0.6667 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.3222 0.2753 0.6356 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.4968(3) 0.5144(3) 0.73147(12) 0.0621(11) Uani 1 1 d . . . . .
H23A H 0.4279 0.4927 0.7400 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.5473 0.5047 0.7518 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.5176 0.4748 0.7095 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.9324(3) 0.8581(3) 0.72742(10) 0.0573(10) Uani 1 1 d . . . . .
H33A H 0.9994 0.8887 0.7211 0.086 Uiso 1 1 calc GR . . . .
H33B H 0.9318 0.8398 0.7541 0.086 Uiso 1 1 calc GR . . . .
H33C H 0.8763 0.9059 0.7224 0.086 Uiso 1 1 calc GR . . . .
C64 C 1.0058(4) 0.4210(3) 0.51511(10) 0.0596(10) Uani 1 1 d . . . . .
H64A H 1.0815 0.4147 0.5173 0.089 Uiso 1 1 calc GR . . . .
H64B H 0.9886 0.4586 0.4923 0.089 Uiso 1 1 calc GR . . . .
H64C H 0.9745 0.3542 0.5137 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.9993(3) 0.6815(3) 0.71282(10) 0.0522(9) Uani 1 1 d . . . . .
H35A H 0.9914 0.6243 0.6958 0.078 Uiso 1 1 calc GR . . . .
H35B H 0.9895 0.6593 0.7389 0.078 Uiso 1 1 calc GR . . . .
H35C H 1.0690 0.7101 0.7099 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.3911(4) 0.8737(3) 0.58429(11) 0.0647(12) Uani 1 1 d . . . . .
H24A H 0.3154 0.8780 0.5816 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.4245 0.9070 0.5629 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.4124 0.9065 0.6077 0.097 Uiso 1 1 calc GR . . . .
C49 C 0.4587(4) 0.1472(3) 0.60323(12) 0.0649(11) Uani 1 1 d . . . . .
H49A H 0.3883 0.1340 0.5939 0.097 Uiso 1 1 calc GR . . . .
H49B H 0.4706 0.1088 0.6263 0.097 Uiso 1 1 calc GR . . . .
H49C H 0.5096 0.1271 0.5841 0.097 Uiso 1 1 calc GR . . . .
C62 C 1.0075(4) 0.5862(3) 0.55122(12) 0.0637(11) Uani 1 1 d . . . . .
H62A H 0.9839 0.6202 0.5741 0.096 Uiso 1 1 calc GR . . . .
H62B H 0.9833 0.6232 0.5291 0.096 Uiso 1 1 calc GR . . . .
H62C H 1.0837 0.5832 0.5511 0.096 Uiso 1 1 calc GR . . . .
C14 C 0.5570(3) 0.8529(3) 0.67458(15) 0.0645(13) Uani 1 1 d . . . . .
H14A H 0.5301 0.8466 0.7006 0.077 Uiso 1 1 calc R . . . .
H14B H 0.5174 0.9059 0.6614 0.077 Uiso 1 1 calc R . . . .
C61 C 0.9135(3) 0.0993(2) 0.64714(11) 0.0524(9) Uani 1 1 d . . . . .
H61A H 0.9389 0.0847 0.6217 0.079 Uiso 1 1 calc GR . . . .
H61B H 0.8632 0.0479 0.6547 0.079 Uiso 1 1 calc GR . . . .
H61C H 0.9721 0.0994 0.6648 0.079 Uiso 1 1 calc GR . . . .
C50 C 0.6489(4) 0.5515(3) 0.49626(11) 0.0608(10) Uani 1 1 d . . . . .
H50A H 0.5898 0.5850 0.4842 0.091 Uiso 1 1 calc GR . . . .
H50B H 0.7132 0.5694 0.4831 0.091 Uiso 1 1 calc GR . . . .
H50C H 0.6536 0.5728 0.5226 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.6230(4) 0.3995(3) 0.45287(10) 0.0623(10) Uani 1 1 d . . . . .
H52A H 0.6174 0.3264 0.4524 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.6847 0.4201 0.4386 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.5608 0.4289 0.4414 0.093 Uiso 1 1 calc GR . . . .
C38 C 0.7207(4) 0.7824(4) 0.54217(11) 0.0732(13) Uani 1 1 d . . . . .
H38A H 0.7749 0.8044 0.5247 0.110 Uiso 1 1 calc GR . . . .
H38B H 0.6524 0.7891 0.5301 0.110 Uiso 1 1 calc GR . . . .
H38C H 0.7325 0.7122 0.5490 0.110 Uiso 1 1 calc GR . . . .
C59 C 0.8167(5) 0.2270(3) 0.68764(14) 0.0909(19) Uani 1 1 d . . . . .
H59A H 0.8744 0.2293 0.7056 0.136 Uiso 1 1 calc GR . . . .
H59B H 0.7677 0.1744 0.6951 0.136 Uiso 1 1 calc GR . . . .
H59C H 0.7809 0.2917 0.6874 0.136 Uiso 1 1 calc GR . . . .
C21 C 0.4586(4) 0.6896(5) 0.75555(12) 0.0950(19) Uani 1 1 d . . . . .
H21A H 0.4566 0.7606 0.7487 0.142 Uiso 1 1 calc GR . . . .
H21B H 0.5085 0.6796 0.7761 0.142 Uiso 1 1 calc GR . . . .
H21C H 0.3894 0.6681 0.7638 0.142 Uiso 1 1 calc GR . . . .
H2 H 0.5198 0.4803 0.6422 0.050 Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C3 1.826(2) . ?
P1 C1 1.827(2) . ?
P1 C5 1.811(3) . ?
P2 C3 1.832(2) . ?
P2 C1 1.827(2) . ?
P2 H2 1.4820 . ?
N2 C2 1.383(3) . ?
N2 C15 1.432(3) . ?
N2 C14 1.447(4) . ?
N1 C2 1.394(3) . ?
N1 C27 1.439(3) . ?
N1 C13 1.464(3) . ?
N4 C4 1.390(3) . ?
N4 C41 1.427(3) . ?
N4 C40 1.455(3) . ?
N3 C4 1.381(3) . ?
N3 C53 1.425(3) . ?
N3 C39 1.459(3) . ?
C2 C1 1.349(3) . ?
C27 C32 1.402(4) . ?
C27 C28 1.403(4) . ?
C4 C3 1.359(3) . ?
C58 C53 1.399(4) . ?
C58 C57 1.396(4) . ?
C58 C60 1.515(4) . ?
C16 C15 1.398(3) . ?
C16 C25 1.519(4) . ?
C16 C17 1.398(4) . ?
C53 C54 1.403(4) . ?
C15 C20 1.403(4) . ?
C6 C7 1.435(4) . ?
C6 C5 1.194(4) . ?
C32 C31 1.398(4) . ?
C32 C34 1.510(4) . ?
C42 C41 1.397(4) . ?
C42 C43 1.393(4) . ?
C42 C51 1.521(4) . ?
C41 C46 1.402(4) . ?
C28 C37 1.516(4) . ?
C28 C29 1.391(4) . ?
C46 C45 1.396(4) . ?
C46 C48 1.518(4) . ?
C7 C12 1.400(4) . ?
C7 C8 1.396(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.499(4) . ?
C20 C19 1.401(4) . ?
C20 C22 1.524(4) . ?
C37 H37 0.9800 . ?
C37 C36 1.523(4) . ?
C37 C38 1.498(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.522(4) . ?
C25 C24 1.516(5) . ?
C63 H63 0.9800 . ?
C63 C54 1.520(4) . ?
C63 C64 1.531(4) . ?
C63 C62 1.535(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.383(5) . ?
C54 C55 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C11 C10 1.372(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.380(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C12 H12 0.9300 . ?
C22 H22 0.9800 . ?
C22 C23 1.517(5) . ?
C22 C21 1.531(5) . ?
C44 H44 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.465(4) . ?
C57 H57 0.9300 . ?
C57 C56 1.374(5) . ?
C51 H51 0.9800 . ?
C51 C50 1.525(5) . ?
C51 C52 1.532(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(4) . ?
C48 H48 0.9800 . ?
C48 C47 1.527(5) . ?
C48 C49 1.539(5) . ?
C34 H34 0.9800 . ?
C34 C33 1.526(5) . ?
C34 C35 1.532(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(4) . ?
C30 H30 0.9300 . ?
C8 H8 0.9300 . ?
C60 H60 0.9800 . ?
C60 C61 1.527(4) . ?
C60 C59 1.529(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.380(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C55 H55 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P1 C1 82.58(10) . . ?
C5 P1 C3 103.92(12) . . ?
C5 P1 C1 95.60(12) . . ?
C3 P2 H2 106.4 . . ?
C1 P2 C3 82.41(11) . . ?
C1 P2 H2 106.3 . . ?
C2 N2 C15 125.39(19) . . ?
C2 N2 C14 111.3(2) . . ?
C15 N2 C14 120.6(2) . . ?
C2 N1 C27 122.41(19) . . ?
C2 N1 C13 110.3(2) . . ?
C27 N1 C13 117.4(2) . . ?
C4 N4 C41 123.7(2) . . ?
C4 N4 C40 112.3(2) . . ?
C41 N4 C40 119.6(2) . . ?
C4 N3 C53 126.13(19) . . ?
C4 N3 C39 112.7(2) . . ?
C53 N3 C39 119.8(2) . . ?
N2 C2 N1 107.37(19) . . ?
C1 C2 N2 125.7(2) . . ?
C1 C2 N1 126.9(2) . . ?
C32 C27 N1 118.2(2) . . ?
C32 C27 C28 121.2(2) . . ?
C28 C27 N1 120.5(2) . . ?
N3 C4 N4 106.30(19) . . ?
C3 C4 N4 126.3(2) . . ?
C3 C4 N3 127.4(2) . . ?
P1 C3 P2 97.34(12) . . ?
C4 C3 P1 131.93(19) . . ?
C4 C3 P2 130.08(19) . . ?
P2 C1 P1 97.46(11) . . ?
C2 C1 P1 130.24(19) . . ?
C2 C1 P2 132.03(19) . . ?
C53 C58 C60 122.6(2) . . ?
C57 C58 C53 117.7(3) . . ?
C57 C58 C60 119.7(3) . . ?
C15 C16 C25 121.4(2) . . ?
C15 C16 C17 118.1(2) . . ?
C17 C16 C25 120.5(2) . . ?
C58 C53 N3 119.3(2) . . ?
C58 C53 C54 122.0(2) . . ?
C54 C53 N3 118.7(2) . . ?
C16 C15 N2 117.9(2) . . ?
C16 C15 C20 122.1(2) . . ?
C20 C15 N2 119.9(2) . . ?
C5 C6 C7 176.7(3) . . ?
C27 C32 C34 122.2(2) . . ?
C31 C32 C27 117.9(2) . . ?
C31 C32 C34 119.9(2) . . ?
C41 C42 C51 122.3(2) . . ?
C43 C42 C41 118.3(3) . . ?
C43 C42 C51 119.3(2) . . ?
C42 C41 N4 119.7(2) . . ?
C42 C41 C46 121.7(2) . . ?
C46 C41 N4 118.6(2) . . ?
C27 C28 C37 122.5(2) . . ?
C29 C28 C27 118.2(2) . . ?
C29 C28 C37 119.3(2) . . ?
C41 C46 C48 121.3(2) . . ?
C45 C46 C41 118.1(3) . . ?
C45 C46 C48 120.6(3) . . ?
C12 C7 C6 121.6(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 C12 118.2(2) . . ?
N4 C40 H40A 110.9 . . ?
N4 C40 H40B 110.9 . . ?
N4 C40 C39 104.4(2) . . ?
H40A C40 H40B 108.9 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C15 C20 C22 122.8(2) . . ?
C19 C20 C15 117.2(2) . . ?
C19 C20 C22 120.0(2) . . ?
C6 C5 P1 168.3(2) . . ?
C28 C37 H37 107.2 . . ?
C28 C37 C36 111.3(2) . . ?
C36 C37 H37 107.2 . . ?
C38 C37 C28 112.0(3) . . ?
C38 C37 H37 107.2 . . ?
C38 C37 C36 111.6(3) . . ?
C16 C25 H25 107.4 . . ?
C16 C25 C26 113.1(2) . . ?
C26 C25 H25 107.4 . . ?
C24 C25 C16 111.4(2) . . ?
C24 C25 H25 107.4 . . ?
C24 C25 C26 109.8(3) . . ?
C54 C63 H63 108.0 . . ?
C54 C63 C64 110.4(3) . . ?
C54 C63 C62 112.8(3) . . ?
C64 C63 H63 108.0 . . ?
C64 C63 C62 109.4(3) . . ?
C62 C63 H63 108.0 . . ?
C46 C45 H45 119.6 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C53 C54 C63 120.6(2) . . ?
C55 C54 C53 117.9(3) . . ?
C55 C54 C63 121.5(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
N3 C39 C40 104.1(2) . . ?
N3 C39 H39A 110.9 . . ?
N3 C39 H39B 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 109.0 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C20 C22 H22 108.1 . . ?
C20 C22 C21 111.1(3) . . ?
C23 C22 C20 111.7(3) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C21 109.5(4) . . ?
C21 C22 H22 108.1 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
N1 C13 H13A 110.7 . . ?
N1 C13 H13B 110.7 . . ?
N1 C13 C14 105.1(2) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C58 C57 H57 119.5 . . ?
C56 C57 C58 120.9(3) . . ?
C56 C57 H57 119.5 . . ?
C42 C51 H51 107.8 . . ?
C42 C51 C50 110.4(3) . . ?
C42 C51 C52 111.8(3) . . ?
C50 C51 H51 107.8 . . ?
C50 C51 C52 111.0(3) . . ?
C52 C51 H51 107.8 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C46 C48 H48 107.8 . . ?
C46 C48 C47 113.3(3) . . ?
C46 C48 C49 110.0(3) . . ?
C47 C48 H48 107.8 . . ?
C47 C48 C49 109.9(3) . . ?
C49 C48 H48 107.8 . . ?
C32 C34 H34 107.8 . . ?
C32 C34 C33 110.5(3) . . ?
C32 C34 C35 112.2(3) . . ?
C33 C34 H34 107.8 . . ?
C33 C34 C35 110.6(3) . . ?
C35 C34 H34 107.8 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C58 C60 H60 107.8 . . ?
C58 C60 C61 111.0(3) . . ?
C58 C60 C59 112.3(3) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C59 110.0(3) . . ?
C59 C60 H60 107.8 . . ?
C57 C56 H56 119.7 . . ?
C57 C56 C55 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 H55 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C14 C13 105.3(3) . . ?
N2 C14 H14A 110.7 . . ?
N2 C14 H14B 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_date_sample_data_collection 2019-03-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1988879'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H80 N4 O P2'
_chemical_formula_sum            'C57 H80 N4 O P2'
_chemical_formula_weight         899.19
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.42330(10)
_cell_length_b                   33.6427(3)
_cell_length_c                   12.62960(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.2270(10)
_cell_angle_gamma                90
_cell_volume                     5264.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19703
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7940
_cell_measurement_theta_min      2.6150
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.203
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -40.00   0.50    0.50    --    0.00 -38.00   0.00   98
  2  ω    -82.00 -16.00   0.50    0.50    --    0.00 -57.00  90.00  132
  3  ω    -89.00 -15.00   0.50    0.50    --    0.00 -38.00-180.00  148
  4  ω     72.00 171.00   0.50    2.50    --   95.20  61.00-150.00  198
  5  ω     62.00 127.00   0.50    2.50    --   95.20 -82.00  90.00  130
  6  ω    150.00 176.00   0.50    2.50    --   95.20  45.00 -30.00   52
  7  ω     79.00 182.00   0.50    2.50    --   95.20  30.00 -60.00  206
  8  ω     79.00 185.00   0.50    2.50    --   95.20  30.00 -90.00  212
  9  ω     16.00  81.00   0.50    2.50    --   95.20 -77.00  60.00  130
 10  ω     43.00 119.00   0.50    2.50    --   95.20 -61.00  60.00  152
 11  ω     12.00  85.00   0.50    2.50    --   95.20 -30.00 120.00  146
 12  ω     26.00  51.00   0.50    2.50    --   95.20 -30.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0366253000
_diffrn_orient_matrix_UB_12      0.0316647000
_diffrn_orient_matrix_UB_13      0.0778036000
_diffrn_orient_matrix_UB_21      0.0065906000
_diffrn_orient_matrix_UB_22      -0.0310122000
_diffrn_orient_matrix_UB_23      0.0899552000
_diffrn_orient_matrix_UB_31      0.1186589000
_diffrn_orient_matrix_UB_32      0.0115039000
_diffrn_orient_matrix_UB_33      0.0285338000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9717
_reflns_number_total             10457
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.548
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+2.2913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: P2(0.18) P2A(0.82) H2A(0.5) H2(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C56(H56), C44(H44), C53(H53), C30(H30), C18(H18), C41(H41)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C6(H6A,H6B), C7(H7A,H7B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C48(H48), C10(H10), C36(H36), C11(H11), C24(H24),
 C50(H50), C49(H49), C23(H23), C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C28(H28A,H28B,H28C), C55(H55A,H55B,
 H55C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C31(H31A,H31B,H31C),
 C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37433(3) 0.64540(2) 0.25931(2) 0.02156(8) Uani 1 1 d . . . . .
P2 P 0.1719(6) 0.62028(19) 0.2971(5) 0.0202(9) Uani 0.18 1 d . . P A 2
N3 N 0.38626(8) 0.56541(3) 0.09838(8) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.35348(9) 0.67467(3) 0.15371(8) 0.0342(2) Uani 1 1 d . . . . .
N1 N 0.32943(8) 0.71879(3) 0.43900(8) 0.0215(2) Uani 1 1 d . . . . .
N4 N 0.22700(8) 0.54081(3) 0.13897(8) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.17608(8) 0.69265(3) 0.48328(8) 0.0236(2) Uani 1 1 d . . . . .
C4 C 0.29927(9) 0.57170(3) 0.16110(9) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.26030(9) 0.68711(4) 0.41818(9) 0.0184(2) Uani 1 1 d . . . . .
C3 C 0.28808(10) 0.60243(4) 0.22890(9) 0.0196(2) Uani 1 1 d . . . . .
C34 C 0.49318(10) 0.57817(4) 0.13435(10) 0.0207(2) Uani 1 1 d . . . . .
C8 C 0.09336(10) 0.66425(4) 0.49921(10) 0.0205(2) Uani 1 1 d . . . . .
C20 C 0.43110(10) 0.72594(4) 0.39644(9) 0.0206(2) Uani 1 1 d . . . . .
C35 C 0.54297(10) 0.56326(4) 0.22989(10) 0.0238(3) Uani 1 1 d . . . . .
C13 C -0.00268(10) 0.66690(4) 0.43357(10) 0.0212(2) Uani 1 1 d . . . . .
C21 C 0.52205(10) 0.70489(4) 0.43883(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.10289(11) 0.51884(4) 0.26768(10) 0.0247(3) Uani 1 1 d . . . . .
C46 C 0.11923(10) 0.53935(4) 0.17300(10) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.26901(10) 0.65702(4) 0.34724(9) 0.0199(2) Uani 1 1 d . . . . .
C33 C 0.37501(10) 0.52686(4) 0.04472(10) 0.0237(3) Uani 1 1 d . . . . .
H33A H 0.4169 0.5065 0.0834 0.028 Uiso 1 1 calc R . . . .
H33B H 0.3974 0.5284 -0.0271 0.028 Uiso 1 1 calc R . . . .
C25 C 0.43905(10) 0.75552(4) 0.31911(10) 0.0245(3) Uani 1 1 d . . . . .
C51 C 0.03327(11) 0.55664(4) 0.11107(10) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.10787(11) 0.63586(4) 0.58029(10) 0.0260(3) Uani 1 1 d . . . . .
C39 C 0.54667(11) 0.60489(4) 0.07104(11) 0.0266(3) Uani 1 1 d . . . . .
C12 C -0.08669(11) 0.64118(4) 0.45366(11) 0.0272(3) Uani 1 1 d . . . . .
H12 H -0.1512 0.6424 0.4115 0.033 Uiso 1 1 calc R . . . .
C15 C -0.01354(11) 0.69696(4) 0.34366(10) 0.0269(3) Uani 1 1 d . . . . .
H15 H 0.0578 0.7001 0.3163 0.032 Uiso 1 1 calc R . . . .
C6 C 0.27942(11) 0.74913(4) 0.50218(11) 0.0266(3) Uani 1 1 d . . . . .
H6A H 0.2432 0.7692 0.4574 0.032 Uiso 1 1 calc R . . . .
H6B H 0.3321 0.7619 0.5516 0.032 Uiso 1 1 calc R . . . .
C27 C 0.34141(11) 0.77667(4) 0.26606(11) 0.0279(3) Uani 1 1 d . . . . .
H27 H 0.2765 0.7624 0.2842 0.034 Uiso 1 1 calc R . . . .
C56 C 0.19773(11) 0.50233(4) 0.33682(11) 0.0291(3) Uani 1 1 d . . . . .
H56 H 0.2575 0.5212 0.3334 0.035 Uiso 1 1 calc R . . . .
C7 C 0.19963(11) 0.72464(4) 0.55966(10) 0.0268(3) Uani 1 1 d . . . . .
H7A H 0.2317 0.7145 0.6267 0.032 Uiso 1 1 calc R . . . .
H7B H 0.1354 0.7398 0.5722 0.032 Uiso 1 1 calc R . . . .
C44 C 0.49106(11) 0.53210(4) 0.29685(10) 0.0266(3) Uani 1 1 d . . . . .
H44 H 0.4198 0.5259 0.2622 0.032 Uiso 1 1 calc R . . . .
C32 C 0.25507(10) 0.51867(4) 0.04499(10) 0.0247(3) Uani 1 1 d . . . . .
H32A H 0.2161 0.5286 -0.0190 0.030 Uiso 1 1 calc R . . . .
H32B H 0.2407 0.4905 0.0521 0.030 Uiso 1 1 calc R . . . .
C22 C 0.62207(11) 0.71469(5) 0.40279(11) 0.0308(3) Uani 1 1 d . . . . .
H22 H 0.6832 0.7008 0.4283 0.037 Uiso 1 1 calc R . . . .
C48 C -0.00261(12) 0.51468(4) 0.29649(11) 0.0318(3) Uani 1 1 d . . . . .
H48 H -0.0154 0.5011 0.3584 0.038 Uiso 1 1 calc R . . . .
C53 C 0.04882(11) 0.58115(4) 0.01226(11) 0.0278(3) Uani 1 1 d . . . . .
H53 H 0.1265 0.5836 0.0050 0.033 Uiso 1 1 calc R . . . .
C30 C 0.51188(11) 0.67331(4) 0.52344(10) 0.0278(3) Uani 1 1 d . . . . .
H30 H 0.4427 0.6598 0.5077 0.033 Uiso 1 1 calc R . . . .
C10 C 0.02076(13) 0.61105(4) 0.59741(12) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.0275 0.5922 0.6515 0.040 Uiso 1 1 calc R . . . .
C36 C 0.64543(11) 0.57733(4) 0.26319(12) 0.0319(3) Uani 1 1 d . . . . .
H36 H 0.6790 0.5683 0.3270 0.038 Uiso 1 1 calc R . . . .
C11 C -0.07529(12) 0.61396(4) 0.53545(12) 0.0339(3) Uani 1 1 d . . . . .
H11 H -0.1327 0.5974 0.5490 0.041 Uiso 1 1 calc R . . . .
C18 C 0.21512(12) 0.63054(5) 0.64509(12) 0.0346(3) Uani 1 1 d . . . . .
H18 H 0.2653 0.6503 0.6200 0.042 Uiso 1 1 calc R . . . .
C24 C 0.54153(11) 0.76484(5) 0.28811(11) 0.0334(3) Uani 1 1 d . . . . .
H24 H 0.5491 0.7849 0.2386 0.040 Uiso 1 1 calc R . . . .
C50 C -0.07093(11) 0.55137(5) 0.14370(12) 0.0327(3) Uani 1 1 d . . . . .
H50 H -0.1294 0.5622 0.1034 0.039 Uiso 1 1 calc R . . . .
C49 C -0.08843(12) 0.53042(5) 0.23473(13) 0.0366(3) Uani 1 1 d . . . . .
H49 H -0.1584 0.5269 0.2546 0.044 Uiso 1 1 calc R . . . .
C41 C 0.49697(13) 0.61884(4) -0.03558(12) 0.0332(3) Uani 1 1 d . . . . .
H41 H 0.4202 0.6118 -0.0401 0.040 Uiso 1 1 calc R . . . .
C23 C 0.63159(11) 0.74484(5) 0.32957(12) 0.0371(3) Uani 1 1 d . . . . .
H23 H 0.6993 0.7516 0.3083 0.045 Uiso 1 1 calc R . . . .
C43 C 0.47455(13) 0.54721(5) 0.40902(11) 0.0343(3) Uani 1 1 d . . . . .
H43A H 0.5435 0.5519 0.4464 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.4358 0.5276 0.4464 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.4340 0.5715 0.4045 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.69764(12) 0.60433(5) 0.20308(13) 0.0376(3) Uani 1 1 d . . . . .
H37 H 0.7657 0.6136 0.2269 0.045 Uiso 1 1 calc R . . . .
C38 C 0.64961(12) 0.61767(4) 0.10781(13) 0.0356(3) Uani 1 1 d . . . . .
H38 H 0.6864 0.6355 0.0673 0.043 Uiso 1 1 calc R . . . .
C45 C 0.55759(13) 0.49371(4) 0.30178(12) 0.0347(3) Uani 1 1 d . . . . .
H45A H 0.5691 0.4851 0.2310 0.052 Uiso 1 1 calc GR . . . .
H45B H 0.5194 0.4735 0.3373 0.052 Uiso 1 1 calc GR . . . .
H45C H 0.6260 0.4985 0.3401 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.34498(13) 0.77614(5) 0.14513(11) 0.0372(3) Uani 1 1 d . . . . .
H28A H 0.4001 0.7940 0.1248 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.2763 0.7844 0.1126 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.3607 0.7497 0.1222 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.17399(14) 0.49855(5) 0.45383(11) 0.0394(4) Uani 1 1 d . . . . .
H55A H 0.1473 0.5234 0.4783 0.059 Uiso 1 1 calc GR . . . .
H55B H 0.2391 0.4916 0.4954 0.059 Uiso 1 1 calc GR . . . .
H55C H 0.1207 0.4782 0.4610 0.059 Uiso 1 1 calc GR . . . .
C16 C -0.09138(13) 0.68356(5) 0.25142(12) 0.0375(3) Uani 1 1 d . . . . .
H16A H -0.0752 0.6567 0.2327 0.056 Uiso 1 1 calc GR . . . .
H16B H -0.0839 0.7006 0.1914 0.056 Uiso 1 1 calc GR . . . .
H16C H -0.1641 0.6850 0.2721 0.056 Uiso 1 1 calc GR . . . .
C14 C -0.04779(15) 0.73755(4) 0.38341(13) 0.0395(4) Uani 1 1 d . . . . .
H14A H -0.1162 0.7352 0.4136 0.059 Uiso 1 1 calc GR . . . .
H14B H -0.0540 0.7559 0.3252 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.0053 0.7470 0.4365 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.33268(14) 0.81973(5) 0.30360(13) 0.0394(3) Uani 1 1 d . . . . .
H26A H 0.3324 0.8203 0.3796 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.2670 0.8312 0.2727 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.3931 0.8347 0.2821 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.00242(14) 0.62304(5) 0.02159(13) 0.0416(4) Uani 1 1 d . . . . .
H52A H -0.0746 0.6215 0.0230 0.062 Uiso 1 1 calc GR . . . .
H52B H 0.0203 0.6387 -0.0382 0.062 Uiso 1 1 calc GR . . . .
H52C H 0.0324 0.6352 0.0859 0.062 Uiso 1 1 calc GR . . . .
C54 C -0.00144(14) 0.56033(5) -0.08675(12) 0.0429(4) Uani 1 1 d . . . . .
H54A H 0.0282 0.5341 -0.0911 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.0140 0.5752 -0.1487 0.064 Uiso 1 1 calc GR . . . .
H54C H -0.0782 0.5586 -0.0828 0.064 Uiso 1 1 calc GR . . . .
C57 C 0.23618(13) 0.46247(5) 0.29511(12) 0.0372(3) Uani 1 1 d . . . . .
H57A H 0.1779 0.4437 0.2929 0.056 Uiso 1 1 calc GR . . . .
H57B H 0.2951 0.4527 0.3413 0.056 Uiso 1 1 calc GR . . . .
H57C H 0.2596 0.4660 0.2250 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.60034(13) 0.64176(5) 0.52475(13) 0.0370(3) Uani 1 1 d . . . . .
H31A H 0.6051 0.6315 0.4543 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.5834 0.6205 0.5715 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.6682 0.6534 0.5492 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.50897(14) 0.69242(5) 0.63310(11) 0.0401(4) Uani 1 1 d . . . . .
H29A H 0.5751 0.7066 0.6501 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.5006 0.6721 0.6853 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.4493 0.7106 0.6328 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.50531(16) 0.66376(5) -0.05031(14) 0.0454(4) Uani 1 1 d . . . . .
H40A H 0.4781 0.6770 0.0095 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.4636 0.6715 -0.1140 0.068 Uiso 1 1 calc GR . . . .
H40C H 0.5795 0.6710 -0.0557 0.068 Uiso 1 1 calc GR . . . .
C42 C 0.54964(17) 0.59736(5) -0.12562(13) 0.0486(4) Uani 1 1 d . . . . .
H42A H 0.6240 0.6051 -0.1255 0.073 Uiso 1 1 calc GR . . . .
H42B H 0.5126 0.6043 -0.1924 0.073 Uiso 1 1 calc GR . . . .
H42C H 0.5452 0.5691 -0.1153 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.20654(15) 0.63783(6) 0.76354(13) 0.0474(4) Uani 1 1 d . . . . .
H17A H 0.1780 0.6639 0.7739 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.2768 0.6358 0.8002 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.1594 0.6184 0.7910 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.24868(17) 0.67808(6) 0.09945(14) 0.0484(4) Uani 1 1 d . . . . .
C19 C 0.26333(18) 0.58955(6) 0.62700(17) 0.0651(6) Uani 1 1 d . . . . .
H19A H 0.2176 0.5695 0.6538 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.3338 0.5879 0.6635 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.2690 0.5855 0.5524 0.098 Uiso 1 1 calc GR . . . .
H5A H 0.2231(18) 0.6501(7) 0.0681(18) 0.067(6) Uiso 1 1 d . . . . .
H5B H 0.1812(18) 0.6849(7) 0.1497(18) 0.066(6) Uiso 1 1 d . . . . .
H5C H 0.2531(18) 0.6975(7) 0.0358(19) 0.071(7) Uiso 1 1 d . . . . .
P2A P 0.18574(12) 0.61259(4) 0.32138(10) 0.0288(2) Uani 0.82 1 d . . P A 1
H2A H 0.094(2) 0.6235(7) 0.2640(18) 0.003(5) Uiso 0.5 1 d . . P B 1
H2 H 0.190(2) 0.5876(8) 0.403(2) 0.014(6) Uiso 0.5 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.6626(10) . ?
P1 C3 1.8235(12) . ?
P1 C1 1.8200(12) . ?
P2 C3 1.836(7) . ?
P2 C1 1.809(8) . ?
P2 H2 1.73(3) . ?
N3 C4 1.4022(15) . ?
N3 C34 1.4373(15) . ?
N3 C33 1.4651(15) . ?
O1 C5 1.430(2) . ?
N1 C2 1.3818(15) . ?
N1 C20 1.4291(15) . ?
N1 C6 1.4622(15) . ?
N4 C4 1.3882(15) . ?
N4 C46 1.4368(15) . ?
N4 C32 1.4650(15) . ?
N2 C2 1.3900(15) . ?
N2 C8 1.4281(16) . ?
N2 C7 1.4604(16) . ?
C4 C3 1.3562(17) . ?
C2 C1 1.3614(16) . ?
C3 P2A 1.8212(19) . ?
C34 C35 1.4071(18) . ?
C34 C39 1.4026(18) . ?
C8 C13 1.4046(17) . ?
C8 C9 1.4023(18) . ?
C20 C21 1.4055(18) . ?
C20 C25 1.4029(18) . ?
C35 C44 1.5199(18) . ?
C35 C36 1.3937(19) . ?
C13 C12 1.3933(18) . ?
C13 C15 1.5193(17) . ?
C21 C22 1.3940(18) . ?
C21 C30 1.5187(18) . ?
C47 C46 1.4081(18) . ?
C47 C56 1.5191(19) . ?
C47 C48 1.3929(19) . ?
C46 C51 1.4026(18) . ?
C1 P2A 1.8333(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.5156(18) . ?
C25 C27 1.5189(18) . ?
C25 C24 1.3949(19) . ?
C51 C53 1.5200(19) . ?
C51 C50 1.3984(19) . ?
C9 C10 1.396(2) . ?
C9 C18 1.5219(19) . ?
C39 C41 1.514(2) . ?
C39 C38 1.396(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.526(2) . ?
C15 C14 1.526(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5150(18) . ?
C27 H27 0.9800 . ?
C27 C28 1.5312(19) . ?
C27 C26 1.531(2) . ?
C56 H56 0.9800 . ?
C56 C55 1.5334(19) . ?
C56 C57 1.530(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C44 H44 0.9800 . ?
C44 C43 1.5331(18) . ?
C44 C45 1.5321(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C23 1.384(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(2) . ?
C53 H53 0.9800 . ?
C53 C52 1.530(2) . ?
C53 C54 1.5261(19) . ?
C30 H30 0.9800 . ?
C30 C31 1.527(2) . ?
C30 C29 1.530(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(2) . ?
C11 H11 0.9300 . ?
C18 H18 0.9800 . ?
C18 C17 1.527(2) . ?
C18 C19 1.527(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.376(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.379(2) . ?
C49 H49 0.9300 . ?
C41 H41 0.9800 . ?
C41 C40 1.527(2) . ?
C41 C42 1.534(2) . ?
C23 H23 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.378(2) . ?
C38 H38 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5A 1.06(2) . ?
C5 H5B 1.11(2) . ?
C5 H5C 1.04(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P2A H2A 1.35(2) . ?

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 C3 104.25(5) . . ?
O1 P1 C1 106.61(6) . . ?
C1 P1 C3 82.01(5) . . ?
C3 P2 H2 95.2(9) . . ?
C1 P2 C3 82.0(3) . . ?
C1 P2 H2 96.7(9) . . ?
C4 N3 C34 120.61(9) . . ?
C4 N3 C33 110.09(9) . . ?
C34 N3 C33 117.71(10) . . ?
C5 O1 P1 120.95(10) . . ?
C2 N1 C20 127.77(10) . . ?
C2 N1 C6 111.05(10) . . ?
C20 N1 C6 120.70(10) . . ?
C4 N4 C46 124.64(10) . . ?
C4 N4 C32 110.77(9) . . ?
C46 N4 C32 120.51(10) . . ?
C2 N2 C8 125.07(10) . . ?
C2 N2 C7 111.51(10) . . ?
C8 N2 C7 120.73(10) . . ?
N4 C4 N3 106.70(10) . . ?
C3 C4 N3 126.21(11) . . ?
C3 C4 N4 127.08(11) . . ?
N1 C2 N2 105.57(10) . . ?
C1 C2 N1 128.33(11) . . ?
C1 C2 N2 126.07(11) . . ?
P1 C3 P2 96.4(2) . . ?
C4 C3 P1 130.65(9) . . ?
C4 C3 P2 131.8(3) . . ?
C4 C3 P2A 131.07(11) . . ?
P2A C3 P1 98.24(7) . . ?
C35 C34 N3 120.14(11) . . ?
C39 C34 N3 118.48(11) . . ?
C39 C34 C35 121.37(12) . . ?
C13 C8 N2 117.60(11) . . ?
C9 C8 N2 120.23(12) . . ?
C9 C8 C13 122.14(11) . . ?
C21 C20 N1 118.68(11) . . ?
C25 C20 N1 119.39(11) . . ?
C25 C20 C21 121.78(11) . . ?
C34 C35 C44 123.04(11) . . ?
C36 C35 C34 118.15(12) . . ?
C36 C35 C44 118.80(12) . . ?
C8 C13 C15 120.54(11) . . ?
C12 C13 C8 117.93(12) . . ?
C12 C13 C15 121.54(12) . . ?
C20 C21 C30 120.95(11) . . ?
C22 C21 C20 117.86(12) . . ?
C22 C21 C30 121.17(12) . . ?
C46 C47 C56 120.87(11) . . ?
C48 C47 C46 117.93(13) . . ?
C48 C47 C56 121.19(12) . . ?
C47 C46 N4 117.81(11) . . ?
C51 C46 N4 120.47(11) . . ?
C51 C46 C47 121.68(11) . . ?
P1 C1 P2A 97.92(7) . . ?
P2 C1 P1 97.5(2) . . ?
C2 C1 P1 131.06(9) . . ?
C2 C1 P2 130.9(3) . . ?
C2 C1 P2A 130.71(10) . . ?
N3 C33 H33A 111.2 . . ?
N3 C33 H33B 111.2 . . ?
N3 C33 C32 102.73(10) . . ?
H33A C33 H33B 109.1 . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C20 C25 C27 122.99(11) . . ?
C24 C25 C20 117.87(12) . . ?
C24 C25 C27 119.11(12) . . ?
C46 C51 C53 123.03(12) . . ?
C50 C51 C46 117.81(12) . . ?
C50 C51 C53 119.15(12) . . ?
C8 C9 C18 122.22(12) . . ?
C10 C9 C8 117.45(12) . . ?
C10 C9 C18 120.28(13) . . ?
C34 C39 C41 121.76(12) . . ?
C38 C39 C34 117.95(13) . . ?
C38 C39 C41 120.26(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.76(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C15 H15 107.5 . . ?
C13 C15 C16 112.97(11) . . ?
C13 C15 C14 111.18(11) . . ?
C16 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C14 C15 C16 109.82(12) . . ?
N1 C6 H6A 111.5 . . ?
N1 C6 H6B 111.5 . . ?
N1 C6 C7 101.60(10) . . ?
H6A C6 H6B 109.3 . . ?
C7 C6 H6A 111.5 . . ?
C7 C6 H6B 111.5 . . ?
C25 C27 H27 108.2 . . ?
C25 C27 C28 110.71(11) . . ?
C25 C27 C26 112.29(12) . . ?
C28 C27 H27 108.2 . . ?
C26 C27 H27 108.2 . . ?
C26 C27 C28 109.14(12) . . ?
C47 C56 H56 107.2 . . ?
C47 C56 C55 112.85(12) . . ?
C47 C56 C57 111.79(11) . . ?
C55 C56 H56 107.2 . . ?
C57 C56 H56 107.2 . . ?
C57 C56 C55 110.25(12) . . ?
N2 C7 C6 100.99(10) . . ?
N2 C7 H7A 111.6 . . ?
N2 C7 H7B 111.6 . . ?
C6 C7 H7A 111.6 . . ?
C6 C7 H7B 111.6 . . ?
H7A C7 H7B 109.4 . . ?
C35 C44 H44 107.8 . . ?
C35 C44 C43 112.12(11) . . ?
C35 C44 C45 110.75(11) . . ?
C43 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C43 110.52(11) . . ?
N4 C32 C33 101.66(10) . . ?
N4 C32 H32A 111.4 . . ?
N4 C32 H32B 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
H32A C32 H32B 109.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.92(13) . . ?
C23 C22 H22 119.5 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.11(13) . . ?
C49 C48 H48 119.4 . . ?
C51 C53 H53 108.0 . . ?
C51 C53 C52 111.41(12) . . ?
C51 C53 C54 110.76(12) . . ?
C52 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C54 C53 C52 110.62(13) . . ?
C21 C30 H30 107.4 . . ?
C21 C30 C31 113.37(12) . . ?
C21 C30 C29 110.59(12) . . ?
C31 C30 H30 107.4 . . ?
C31 C30 C29 110.32(12) . . ?
C29 C30 H30 107.4 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.13(13) . . ?
C11 C10 H10 119.4 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.97(14) . . ?
C37 C36 H36 119.5 . . ?
C12 C11 C10 120.52(13) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C9 C18 H18 107.4 . . ?
C9 C18 C17 112.72(13) . . ?
C9 C18 C19 111.29(13) . . ?
C17 C18 H18 107.4 . . ?
C19 C18 H18 107.4 . . ?
C19 C18 C17 110.36(15) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.11(13) . . ?
C23 C24 H24 119.4 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.10(14) . . ?
C49 C50 H50 119.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.31(13) . . ?
C50 C49 H49 119.8 . . ?
C39 C41 H41 107.9 . . ?
C39 C41 C40 112.84(13) . . ?
C39 C41 C42 110.18(13) . . ?
C40 C41 H41 107.9 . . ?
C40 C41 C42 109.84(12) . . ?
C42 C41 H41 107.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.38(13) . . ?
C24 C23 H23 119.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.34(14) . . ?
C38 C37 H37 119.8 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.14(14) . . ?
C37 C38 H38 119.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C5 H5A 110.2(12) . . ?
O1 C5 H5B 116.2(11) . . ?
O1 C5 H5C 108.8(13) . . ?
H5A C5 H5B 100.3(17) . . ?
H5A C5 H5C 107.5(17) . . ?
H5B C5 H5C 113.3(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 P2A C1 81.71(8) . . ?
C3 P2A H2A 107.9(10) . . ?
C1 P2A H2A 108.4(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1988885'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H77 N4 P2, 2(C6 H6 O), C6 H5 O, 0.5(C6 D6)'
_chemical_formula_sum            'C77 H94 D3 N4 O3 P2'
_chemical_formula_weight         1191.54
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-C3-CSCl
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'
D D 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3039(3)
_cell_length_b                   22.5743(7)
_cell_length_c                   26.5944(6)
_cell_angle_alpha                67.479(2)
_cell_angle_beta                 80.235(2)
_cell_angle_gamma                81.533(2)
_cell_volume                     7241.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16345
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5510
_cell_measurement_theta_min      3.9590
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47833
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.760
_diffrn_reflns_theta_min         3.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -16.00   1.00    7.00    --  -40.08 -57.00-150.00   92
  2  ω    -65.00  30.00   1.00    7.00    --  -40.08  38.00 150.00   95
  3  ω    -63.00  33.00   1.00    7.00    --  -40.08  57.00   0.00   96
  4  ω     44.00  96.00   1.00    7.00    --   40.08-125.00-180.00   52
  5  ω     23.00 107.00   1.00   25.00    --  105.48 -94.00  90.00   84
  6  ω     40.00  79.00   1.00   25.00    --  105.48 -30.00  60.00   39
  7  ω     33.00  58.00   1.00   25.00    --  105.48-125.00  90.00   25
  8  ω     84.00 130.00   1.00   25.00    --  105.48  30.00-180.00   46
  9  ω     32.00 129.00   1.00   25.00    --  105.48 -45.00 150.00   97
 10  ω    143.00 178.00   1.00   25.00    --  105.48  30.00-180.00   35
 11  ω     43.00  94.00   1.00   25.00    --  105.48 -61.00 -30.00   51
 12  ω     87.00 118.00   1.00   25.00    --  105.48-125.00  90.00   31
 13  ω     32.00 109.00   1.00   25.00    --  105.48 -94.00-180.00   77
 14  ω     41.00 105.00   1.00   25.00    --  105.48 -94.00 -60.00   64
 15  ω     95.00 178.00   1.00   25.00    --  105.48  45.00-120.00   83
 16  ω     29.00 134.00   1.00   25.00    --  105.48 -30.00-120.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200079000
_diffrn_orient_matrix_UB_12      0.0625212000
_diffrn_orient_matrix_UB_13      0.0120708000
_diffrn_orient_matrix_UB_21      -0.0995576000
_diffrn_orient_matrix_UB_22      -0.0239104000
_diffrn_orient_matrix_UB_23      0.0369270000
_diffrn_orient_matrix_UB_31      0.0600659000
_diffrn_orient_matrix_UB_32      -0.0319738000
_diffrn_orient_matrix_UB_33      0.0498459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21959
_reflns_number_total             28103
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.013
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         28103
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+2.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C57-C56
 1.5 with sigma of 0.0001
 C58-C56
 1.5 with sigma of 0.0001
 H6-O6
 0.9 with sigma of 0.001
 P2-H2
 1.4 with sigma of 0.001
 H3-P3
 1.44 with sigma of 0.001
3. Rigid bond restraints
 C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C135, C136, C137, C1E, C1F, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C78, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C97 \\sim C98: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C58) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(P4) \\sim Ueq, Uanis(P3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C109) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C137) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1A) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1E) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.001
Uanis(C78) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1C) = Uanis(C1B) = Uanis(C1A) = Uanis(C1F) = Uanis(C1E) = Uanis(C1D)
Uanis(C136) = Uanis(C137) = Uanis(C138) = Uanis(C134) = Uanis(C135) =
Uanis(C133)
Uanis(P4) = Uanis(P3)
5. Others
 Sof(C1M)=Sof(C1R)=Sof(H1R)=Sof(C1Q)=Sof(H1Q)=Sof(C1P)=Sof(H1P)=Sof(C1O)=
 Sof(H1O)=Sof(C1N)=Sof(H1N)=1-FVAR(1)
 Sof(C133)=Sof(C138)=Sof(H138)=Sof(C137)=Sof(H137)=Sof(C136)=Sof(H136)=
 Sof(C135)=Sof(H135)=Sof(C134)=Sof(H134)=FVAR(1)
 Fixed Sof: H56(0.66667) H56A(0.33333) C57(0.66667) H57A(0.66667)
 H57B(0.66667) H57C(0.66667) C58(0.33333) H58A(0.33333) H58B(0.33333)
 H58C(0.33333) C1A(0.5) D1A(0.5) C1B(0.5) D1B(0.5) C1C(0.5) D1C(0.5) C1D(0.5)
 D1D(0.5) C1E(0.5) D1E(0.5) C1F(0.5) D1F(0.5) C1G(0.5) D1G(0.5) C1H(0.5)
 D1H(0.5) C1I(0.5) D1I(0.5) C1J(0.5) D1J(0.5) C1K(0.5) D1K(0.5) C1L(0.5)
 D1L(0.5)
6.a Free rotating group:
 C1A(C1B,C1C,C1D,C1E,C1F), C1G(C1H,C1I,C1J,C1K,C1L)
6.b Ternary CH refined with riding coordinates:
 C53(H53), C74(H74), C89(H89), C86(H86), C31(H31), C110(H110), C113(H113),
 C101(H101), C41(H41), C77(H77), C16(H16), C98(H98), C28(H28), C44(H44),
 C19(H19), C56(H56), C56(H56A)
6.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C6(H6A,H6B), C63(H63A,H63B), C7(H7A,H7B), C65(H65A,
 H65B), C66(H66A,H66B), C64(H64A,H64B)
6.d Aromatic/amide H refined with riding coordinates:
 C128(H128), C81(H81), C83(H83), C150(H150), C129(H129), C82(H82), C107(H107),
 C105(H105), C132(H132), C69(H69), C138(H138), C137(H137), C136(H136),
 C135(H135), C134(H134), C149(H149), C93(H93), C106(H106), C146(H146),
 C130(H130), C131(H131), C70(H70), C94(H94), C48(H48), C148(H148), C71(H71),
 C119(H119), C25(H25), C95(H95), C23(H23), C36(H36), C50(H50), C38(H38),
 C24(H24), C49(H49), C147(H147), C126(H126), C11(H11), C37(H37), C116(H116),
 C13(H13), C120(H120), C122(H122), C12(H12), C125(H125), C118(H118), C123(H123),
  C124(H124), C117(H117), C144(H144), C1A(D1A), C1B(D1B), C1C(D1C), C1D(D1D),
 C1E(D1E), C1F(D1F), C1G(D1G), C1H(D1H), C1I(D1I), C1J(D1J), C1K(D1K), C1L(D1L),
  C1R(H1R), C1Q(H1Q), C1P(H1P), C1O(H1O), C1N(H1N)
6.e Fitted hexagon refined as free rotating group:
 C133(C138,C137,C136,C135,C134), C1M(C1R,C1Q,C1P,C1O,C1N)
6.f Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C88(H88A,H88B,H88C), C52(H52A,H52B,H52C), C30(H30A,H30B,
 H30C), C114(H11A,H11B,H11C), C85(H85A,H85B,H85C), C43(H43A,H43B,H43C),
 C32(H32A,H32B,H32C), C90(H90A,H90B,H90C), C73(H73A,H73B,H73C), C18(H18A,H18B,
 H18C), C75(H75A,H75B,H75C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C),
 C40(H40A,H40B,H40C), C17(H17A,H17B,H17C), C76(H76A,H76B,H76C), C27(H27A,H27B,
 H27C), C87(H87A,H87B,H87C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C),
 C112(H11D,H11E,H11F), C55(H55A,H55B,H55C), C102(H10D,H10E,H10F), C20(H20A,H20B,
 H20C), C15(H15A,H15B,H15C), C111(H11G,H11H,H11I), C29(H29A,H29B,H29C),
 C109(H10G,H10H,H10I), C78(H78A,H78B,H78C), C97(H97A,H97B,H97C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C)
6.g Idealised tetrahedral OH refined as rotating group:
 O5(H5), O3(H3A), O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_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
P2 P 0.40535(4) 0.69746(3) 0.28964(2) 0.03574(12) Uani 1 1 d D . . . .
P1 P 0.22923(4) 0.76594(3) 0.30023(2) 0.04040(13) Uani 1 1 d . . . . .
P3 P 0.32575(4) 1.27025(4) 0.14798(2) 0.04575(11) Uani 1 1 d D U . . .
P4 P 0.15343(4) 1.25169(4) 0.21509(2) 0.04575(11) Uani 1 1 d . U . . .
O5 O 0.29948(12) 0.81543(7) 0.63263(6) 0.0407(3) Uani 1 1 d . . . . .
H5 H 0.3263 0.7855 0.6233 0.061 Uiso 1 1 calc GR . . . .
O3 O 0.05501(12) 0.67946(7) 0.06956(6) 0.0415(3) Uani 1 1 d . . . . .
H3A H 0.0626 0.7180 0.0541 0.062 Uiso 1 1 calc GR . . . .
O4 O 0.38457(11) 0.71758(7) 0.60893(6) 0.0419(3) Uani 1 1 d . . . . .
O1 O 0.06327(13) 0.79941(7) 0.02191(6) 0.0428(3) Uani 1 1 d . . . . .
N8 N 0.28309(11) 1.26245(8) 0.30910(6) 0.0290(3) Uani 1 1 d . . . . .
N4 N 0.43346(11) 0.68496(8) 0.41525(6) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.30163(12) 0.75525(8) 0.42035(6) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.19601(11) 0.76333(8) 0.17719(6) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.35105(12) 0.71669(9) 0.16569(6) 0.0322(3) Uani 1 1 d . . . . .
N6 N 0.04477(11) 1.24760(9) 0.11123(6) 0.0342(4) Uani 1 1 d . . . . .
N5 N 0.18964(12) 1.25375(9) 0.05678(6) 0.0348(4) Uani 1 1 d . . . . .
N7 N 0.43091(11) 1.26782(9) 0.25718(6) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.18325(17) 0.85644(9) -0.06266(7) 0.0615(5) Uani 1 1 d . . . . .
H2A H 0.1503 0.8379 -0.0330 0.092 Uiso 1 1 calc GR . . . .
C60 C 0.32992(12) 1.26326(9) 0.25968(7) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.35470(13) 0.72281(8) 0.38952(7) 0.0239(3) Uani 1 1 d . . . . .
C62 C 0.14575(13) 1.25280(9) 0.10671(7) 0.0269(3) Uani 1 1 d . . . . .
C4 C 0.28305(13) 0.73804(9) 0.20018(7) 0.0260(3) Uani 1 1 d . . . . .
C79 C 0.17417(12) 1.26622(9) 0.32404(6) 0.0258(3) Uani 1 1 d . . . . .
C59 C 0.28116(12) 1.26099(8) 0.21764(6) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.33328(13) 0.72762(8) 0.33812(7) 0.0246(3) Uani 1 1 d . . . . .
C21 C 0.22209(14) 0.80606(9) 0.40297(7) 0.0289(4) Uani 1 1 d . . . . .
C61 C 0.19720(12) 1.25653(9) 0.14752(7) 0.0253(3) Uani 1 1 d . . . . .
C103 C 0.29819(13) 1.24772(9) 0.04163(7) 0.0285(4) Uani 1 1 d . . . . .
C3 C 0.30033(12) 0.73387(9) 0.25223(7) 0.0248(3) Uani 1 1 d . . . . .
C84 C 0.11875(14) 1.32651(9) 0.30704(7) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.48739(14) 0.63248(9) 0.40089(7) 0.0291(4) Uani 1 1 d . . . . .
C67 C 0.50973(12) 1.25589(10) 0.21700(7) 0.0286(4) Uani 1 1 d . . . . .
C91 C -0.02990(13) 1.25623(10) 0.15411(7) 0.0302(4) Uani 1 1 d . . . . .
C46 C 0.10269(13) 0.77959(9) 0.20684(7) 0.0274(4) Uani 1 1 d . . . . .
C104 C 0.34655(14) 1.30328(9) 0.00968(7) 0.0307(4) Uani 1 1 d . . . . .
C128 C 0.22408(16) 0.67311(9) 0.02089(8) 0.0348(4) Uani 1 1 d . . . . .
H128 H 0.2217 0.7176 0.0034 0.042 Uiso 1 1 calc R . . . .
C80 C 0.12783(14) 1.20943(9) 0.35515(7) 0.0306(4) Uani 1 1 d . . . . .
C127 C 0.14093(15) 0.64474(9) 0.05795(7) 0.0328(4) Uani 1 1 d . . . . .
C108 C 0.35138(15) 1.18642(10) 0.06002(7) 0.0327(4) Uani 1 1 d . . . . .
C68 C 0.55088(13) 1.30836(10) 0.17439(7) 0.0321(4) Uani 1 1 d . . . . .
C92 C -0.06163(14) 1.20165(11) 0.19827(8) 0.0359(4) Uani 1 1 d . . . . .
C145 C 0.23924(14) 0.85534(9) 0.59482(8) 0.0325(4) Uani 1 1 d . . . . .
C47 C 0.04396(14) 0.73039(9) 0.24328(7) 0.0303(4) Uani 1 1 d . . . . .
C81 C 0.02114(14) 1.21395(10) 0.36537(8) 0.0345(4) Uani 1 1 d . . . . .
H81 H -0.0121 1.1770 0.3855 0.041 Uiso 1 1 calc R . . . .
C83 C 0.01207(14) 1.32843(10) 0.31826(8) 0.0334(4) Uani 1 1 d . . . . .
H83 H -0.0271 1.3678 0.3069 0.040 Uiso 1 1 calc R . . . .
C22 C 0.24847(16) 0.86837(10) 0.37030(8) 0.0361(4) Uani 1 1 d . . . . .
C150 C 0.22207(15) 0.84145(10) 0.55053(8) 0.0351(4) Uani 1 1 d . . . . .
H150 H 0.2506 0.8029 0.5469 0.042 Uiso 1 1 calc R . . . .
C26 C 0.11971(15) 0.79229(10) 0.42012(8) 0.0366(4) Uani 1 1 d . . . . .
C10 C 0.58678(15) 0.63984(11) 0.37288(8) 0.0393(5) Uani 1 1 d . . . . .
C129 C 0.30979(16) 0.63488(10) 0.01026(8) 0.0381(4) Uani 1 1 d . . . . .
H129 H 0.3647 0.6541 -0.0144 0.046 Uiso 1 1 calc R . . . .
C82 C -0.03579(14) 1.27266(10) 0.34594(8) 0.0356(4) Uani 1 1 d . . . . .
H82 H -0.1069 1.2745 0.3516 0.043 Uiso 1 1 calc R . . . .
C107 C 0.45799(16) 1.18288(10) 0.04813(8) 0.0370(4) Uani 1 1 d . . . . .
H107 H 0.4959 1.1432 0.0606 0.044 Uiso 1 1 calc R . . . .
C105 C 0.45284(15) 1.29655(10) -0.00198(8) 0.0355(4) Uani 1 1 d . . . . .
H105 H 0.4873 1.3326 -0.0237 0.043 Uiso 1 1 calc R . . . .
C96 C -0.06857(14) 1.31866(10) 0.14958(8) 0.0357(4) Uani 1 1 d . . . . .
C72 C 0.54558(15) 1.19211(10) 0.22408(8) 0.0356(4) Uani 1 1 d . . . . .
C33 C 0.45619(14) 0.69509(11) 0.17422(7) 0.0362(4) Uani 1 1 d . . . . .
C132 C 0.14694(17) 0.57807(10) 0.08373(8) 0.0396(4) Uani 1 1 d . . . . .
H132 H 0.0926 0.5585 0.1087 0.048 Uiso 1 1 calc R . . . .
C5 C 0.34939(16) 0.74209(10) 0.47011(7) 0.0358(4) Uani 1 1 d . . . . .
H5A H 0.2999 0.7290 0.5027 0.043 Uiso 1 1 calc R . . . .
H5B H 0.3796 0.7796 0.4681 0.043 Uiso 1 1 calc R . . . .
C69 C 0.62937(15) 1.29552(12) 0.13671(8) 0.0415(5) Uani 1 1 d . . . . .
H69 H 0.6592 1.3296 0.1082 0.050 Uiso 1 1 calc R . . . .
C14 C 0.43811(16) 0.57714(10) 0.41430(9) 0.0394(5) Uani 1 1 d . . . . .
C8 C 0.31350(15) 0.73721(11) 0.11180(7) 0.0380(4) Uani 1 1 d . . . . .
H8A H 0.3290 0.7037 0.0965 0.046 Uiso 1 1 calc R . . . .
H8B H 0.3422 0.7762 0.0859 0.046 Uiso 1 1 calc R . . . .
C133 C 0.4856(9) 0.7074(7) 0.5847(6) 0.039(2) Uani 0.215(18) 1 d . . P A 1
C138 C 0.5332(10) 0.6452(6) 0.6041(6) 0.039(2) Uani 0.215(18) 1 d G . P A 1
H138 H 0.4980 0.6123 0.6311 0.047 Uiso 0.215(18) 1 calc R . P A 1
C137 C 0.6334(10) 0.6321(4) 0.5832(6) 0.039(2) Uani 0.215(18) 1 d G U P A 1
H137 H 0.6653 0.5905 0.5962 0.047 Uiso 0.215(18) 1 calc R . P A 1
C136 C 0.6861(8) 0.6812(4) 0.5429(5) 0.039(2) Uani 0.215(18) 1 d G U P A 1
H136 H 0.7531 0.6725 0.5290 0.047 Uiso 0.215(18) 1 calc R . P A 1
C135 C 0.6385(9) 0.7434(4) 0.5235(4) 0.039(2) Uani 0.215(18) 1 d G U P A 1
H135 H 0.6737 0.7763 0.4966 0.047 Uiso 0.215(18) 1 calc R . P A 1
C134 C 0.5382(10) 0.7565(5) 0.5444(6) 0.039(2) Uani 0.215(18) 1 d G . P A 1
H134 H 0.5064 0.7981 0.5314 0.047 Uiso 0.215(18) 1 calc R . P A 1
C6 C 0.43154(15) 0.68707(11) 0.47003(8) 0.0367(4) Uani 1 1 d . . . . .
H6A H 0.4974 0.6962 0.4749 0.044 Uiso 1 1 calc R . . . .
H6B H 0.4129 0.6468 0.4987 0.044 Uiso 1 1 calc R . . . .
C63 C 0.45657(14) 1.27105(12) 0.30769(8) 0.0381(5) Uani 1 1 d . . . . .
H63A H 0.4831 1.3117 0.3004 0.046 Uiso 1 1 calc R . . . .
H63B H 0.5066 1.2360 0.3243 0.046 Uiso 1 1 calc R . . . .
C51 C 0.07543(15) 0.84414(10) 0.19908(9) 0.0379(4) Uani 1 1 d . . . . .
C53 C 0.07259(15) 0.65994(10) 0.25114(9) 0.0367(4) Uani 1 1 d . . . . .
H53 H 0.1429 0.6561 0.2335 0.044 Uiso 1 1 calc R . . . .
C149 C 0.16272(16) 0.88466(11) 0.51186(8) 0.0417(5) Uani 1 1 d . . . . .
H149 H 0.1526 0.8752 0.4821 0.050 Uiso 1 1 calc R . . . .
C39 C 0.48203(16) 0.62865(12) 0.19876(8) 0.0408(5) Uani 1 1 d . . . . .
C34 C 0.52755(16) 0.74058(13) 0.15954(8) 0.0430(5) Uani 1 1 d . . . . .
C115 C -0.01068(18) 0.83298(10) 0.04340(9) 0.0427(5) Uani 1 1 d . . . . .
C74 C 0.51601(16) 1.37726(11) 0.16896(9) 0.0400(4) Uani 1 1 d . . . . .
H74 H 0.4524 1.3772 0.1937 0.048 Uiso 1 1 calc R . . . .
C93 C -0.13393(16) 1.21179(13) 0.23963(8) 0.0457(5) Uani 1 1 d . . . . .
H93 H -0.1572 1.1766 0.2695 0.055 Uiso 1 1 calc R . . . .
C89 C 0.18971(16) 1.14551(11) 0.38095(9) 0.0412(5) Uani 1 1 d . . . . .
H89 H 0.2619 1.1511 0.3664 0.049 Uiso 1 1 calc R . . . .
C106 C 0.50767(15) 1.23741(11) 0.01816(9) 0.0388(4) Uani 1 1 d . . . . .
H106 H 0.5788 1.2343 0.0114 0.047 Uiso 1 1 calc R . . . .
C146 C 0.19384(17) 0.91239(10) 0.60026(9) 0.0419(5) Uani 1 1 d . . . . .
H146 H 0.2037 0.9221 0.6299 0.050 Uiso 1 1 calc R . . . .
C130 C 0.31523(17) 0.56831(11) 0.03572(9) 0.0425(5) Uani 1 1 d . . . . .
H130 H 0.3729 0.5429 0.0282 0.051 Uiso 1 1 calc R . . . .
C131 C 0.23327(18) 0.54069(10) 0.07237(9) 0.0429(5) Uani 1 1 d . . . . .
H131 H 0.2361 0.4962 0.0898 0.051 Uiso 1 1 calc R . . . .
C86 C 0.17040(17) 1.38849(10) 0.28061(9) 0.0423(5) Uani 1 1 d . . . . .
H86 H 0.2442 1.3772 0.2742 0.051 Uiso 1 1 calc R . . . .
C70 C 0.66310(16) 1.23337(13) 0.14126(9) 0.0483(6) Uani 1 1 d . . . . .
H70 H 0.7137 1.2257 0.1152 0.058 Uiso 1 1 calc R . . . .
C31 C 0.35825(17) 0.88522(11) 0.35199(9) 0.0416(5) Uani 1 1 d . . . . .
H31 H 0.4029 0.8449 0.3626 0.050 Uiso 1 1 calc R . . . .
C110 C 0.28703(18) 1.36864(11) -0.01226(8) 0.0424(5) Uani 1 1 d . . . . .
H110 H 0.2170 1.3642 0.0066 0.051 Uiso 1 1 calc R . . . .
C113 C 0.29663(19) 1.12583(11) 0.09050(9) 0.0455(5) Uani 1 1 d . . . . .
H113 H 0.2233 1.1388 0.0962 0.055 Uiso 1 1 calc R . . . .
C94 C -0.17094(17) 1.27285(14) 0.23677(9) 0.0500(6) Uani 1 1 d . . . . .
H94 H -0.2183 1.2786 0.2649 0.060 Uiso 1 1 calc R . . . .
C48 C -0.04275(16) 0.74789(11) 0.27355(9) 0.0427(5) Uani 1 1 d . . . . .
H48 H -0.0834 0.7163 0.2982 0.051 Uiso 1 1 calc R . . . .
C7 C 0.19917(16) 0.74883(12) 0.12712(8) 0.0417(5) Uani 1 1 d . . . . .
H7A H 0.1688 0.7849 0.0984 0.050 Uiso 1 1 calc R . . . .
H7B H 0.1644 0.7109 0.1348 0.050 Uiso 1 1 calc R . . . .
C101 C -0.02115(17) 1.13426(12) 0.20162(10) 0.0484(5) Uani 1 1 d . . . . .
H101 H 0.0364 1.1379 0.1725 0.058 Uiso 1 1 calc R . . . .
C148 C 0.11833(17) 0.94162(12) 0.51685(9) 0.0471(5) Uani 1 1 d . . . . .
H148 H 0.0787 0.9706 0.4907 0.057 Uiso 1 1 calc R . . . .
C71 C 0.62218(17) 1.18248(12) 0.18433(9) 0.0455(5) Uani 1 1 d . . . . .
H71 H 0.6461 1.1407 0.1870 0.055 Uiso 1 1 calc R . . . .
C119 C -0.06370(17) 0.80442(12) 0.09522(11) 0.0477(5) Uani 1 1 d . . . . .
H119 H -0.0484 0.7609 0.1150 0.057 Uiso 1 1 calc R . . . .
C25 C 0.04401(17) 0.84311(13) 0.40365(10) 0.0494(6) Uani 1 1 d . . . . .
H25 H -0.0245 0.8353 0.4146 0.059 Uiso 1 1 calc R . . . .
C95 C -0.13881(17) 1.32541(13) 0.19284(10) 0.0463(5) Uani 1 1 d . . . . .
H95 H -0.1643 1.3664 0.1918 0.056 Uiso 1 1 calc R . . . .
C23 C 0.16920(19) 0.91674(11) 0.35523(10) 0.0480(5) Uani 1 1 d . . . . .
H23 H 0.1848 0.9585 0.3335 0.058 Uiso 1 1 calc R . . . .
C54 C 0.00321(19) 0.63633(11) 0.22353(10) 0.0477(5) Uani 1 1 d . . . . .
H54A H -0.0667 0.6412 0.2391 0.072 Uiso 1 1 calc GR . . . .
H54B H 0.0229 0.5918 0.2294 0.072 Uiso 1 1 calc GR . . . .
H54C H 0.0099 0.6612 0.1849 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.62907(17) 0.71684(16) 0.16877(10) 0.0571(7) Uani 1 1 d . . . . .
H36 H 0.6790 0.7455 0.1585 0.069 Uiso 1 1 calc R . . . .
C121 C 0.2462(2) 0.89433(11) -0.05648(11) 0.0513(6) Uani 1 1 d . . . . .
C50 C -0.01188(18) 0.85881(11) 0.23043(11) 0.0487(5) Uani 1 1 d . . . . .
H50 H -0.0318 0.9015 0.2262 0.058 Uiso 1 1 calc R . . . .
C65 C 0.11574(15) 1.24588(13) 0.02484(8) 0.0457(5) Uani 1 1 d . . . . .
H65A H 0.1339 1.2067 0.0172 0.055 Uiso 1 1 calc R . . . .
H65B H 0.1121 1.2823 -0.0095 0.055 Uiso 1 1 calc R . . . .
C38 C 0.58393(18) 0.60827(14) 0.20790(10) 0.0539(6) Uani 1 1 d . . . . .
H38 H 0.6033 0.5645 0.2245 0.065 Uiso 1 1 calc R . . . .
C41 C 0.40233(19) 0.58094(12) 0.21534(11) 0.0501(6) Uani 1 1 d . . . . .
H41 H 0.3365 0.6024 0.2248 0.060 Uiso 1 1 calc R . . . .
C77 C 0.50656(19) 1.13556(12) 0.27350(10) 0.0501(5) Uani 1 1 d . U . . .
H77 H 0.4628 1.1534 0.2988 0.060 Uiso 1 1 calc R . . . .
C24 C 0.06864(19) 0.90441(12) 0.37167(11) 0.0539(6) Uani 1 1 d . . . . .
H24 H 0.0170 0.9376 0.3612 0.065 Uiso 1 1 calc R . . . .
C66 C 0.01502(15) 1.24240(14) 0.06240(8) 0.0454(6) Uani 1 1 d . . . . .
H66A H -0.0346 1.2776 0.0456 0.054 Uiso 1 1 calc R . . . .
H66B H -0.0136 1.2019 0.0715 0.054 Uiso 1 1 calc R . . . .
C16 C 0.33153(18) 0.56863(12) 0.44552(11) 0.0513(6) Uani 1 1 d . . . . .
H16 H 0.3089 0.6066 0.4553 0.062 Uiso 1 1 calc R . . . .
C49 C -0.06949(18) 0.81130(12) 0.26769(11) 0.0509(6) Uani 1 1 d . . . . .
H49 H -0.1268 0.8220 0.2890 0.061 Uiso 1 1 calc R . . . .
C147 C 0.13386(19) 0.95478(11) 0.56141(10) 0.0497(5) Uani 1 1 d . . . . .
H147 H 0.1035 0.9928 0.5654 0.060 Uiso 1 1 calc R . . . .
C64 C 0.35474(15) 1.26493(15) 0.34400(9) 0.0493(6) Uani 1 1 d . . . . .
H64A H 0.3569 1.2260 0.3765 0.059 Uiso 1 1 calc R . . . .
H64B H 0.3361 1.3018 0.3551 0.059 Uiso 1 1 calc R . . . .
C98 C -0.03758(18) 1.37730(12) 0.09988(11) 0.0524(6) Uani 1 1 d . U . . .
H98 H 0.0121 1.3613 0.0753 0.063 Uiso 1 1 calc R . . . .
C28 C 0.08975(18) 0.72554(12) 0.45531(10) 0.0505(5) Uani 1 1 d . . . . .
H28 H 0.1513 0.6953 0.4572 0.061 Uiso 1 1 calc R . . . .
C44 C 0.49884(19) 0.81242(14) 0.13581(9) 0.0527(6) Uani 1 1 d . . . . .
H44 H 0.4253 0.8192 0.1327 0.063 Uiso 1 1 calc R . . . .
C19 C 0.64118(17) 0.69908(14) 0.35934(10) 0.0517(6) Uani 1 1 d . . . . .
H19 H 0.5919 0.7314 0.3684 0.062 Uiso 1 1 calc R . . . .
C126 C 0.2541(2) 0.89746(11) -0.00629(11) 0.0541(6) Uani 1 1 d . . . . .
H126 H 0.2140 0.8731 0.0250 0.065 Uiso 1 1 calc R . . . .
C11 C 0.63479(19) 0.58959(15) 0.35681(10) 0.0583(7) Uani 1 1 d . . . . .
H11 H 0.7007 0.5929 0.3381 0.070 Uiso 1 1 calc R . . . .
C37 C 0.65613(18) 0.65172(16) 0.19283(11) 0.0599(7) Uani 1 1 d . . . . .
H37 H 0.7237 0.6371 0.1989 0.072 Uiso 1 1 calc R . . . .
C88 C 0.1793(2) 1.12828(13) 0.44312(9) 0.0541(6) Uani 1 1 d . . . . .
H88A H 0.1999 1.1628 0.4505 0.081 Uiso 1 1 calc GR . . . .
H88B H 0.2222 1.0896 0.4593 0.081 Uiso 1 1 calc GR . . . .
H88C H 0.1093 1.1216 0.4584 0.081 Uiso 1 1 calc GR . . . .
C52 C 0.0701(2) 0.61722(11) 0.31161(10) 0.0568(6) Uani 1 1 d . . . . .
H52A H 0.1110 0.6337 0.3289 0.085 Uiso 1 1 calc GR . . . .
H52B H 0.0969 0.5742 0.3149 0.085 Uiso 1 1 calc GR . . . .
H52C H 0.0007 0.6168 0.3291 0.085 Uiso 1 1 calc GR . . . .
C116 C -0.0366(2) 0.89854(12) 0.01455(12) 0.0619(7) Uani 1 1 d . . . . .
H116 H -0.0027 0.9190 -0.0202 0.074 Uiso 1 1 calc R . . . .
C30 C 0.3790(2) 0.91886(15) 0.28967(11) 0.0625(7) Uani 1 1 d . . . . .
H30A H 0.3642 0.8915 0.2722 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.4496 0.9275 0.2795 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.3362 0.9586 0.2782 0.094 Uiso 1 1 calc GR . . . .
C13 C 0.4905(2) 0.52891(13) 0.39695(12) 0.0615(8) Uani 1 1 d . . . . .
H13 H 0.4598 0.4913 0.4051 0.074 Uiso 1 1 calc R . . . .
C114 C 0.3110(2) 1.08336(13) 0.05612(10) 0.0598(7) Uani 1 1 d . . . . .
H11A H 0.2838 1.1069 0.0220 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.2756 1.0454 0.0759 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.3827 1.0712 0.0490 0.090 Uiso 1 1 calc GR . . . .
C85 C 0.1534(2) 1.42497(13) 0.31975(13) 0.0595(7) Uani 1 1 d . . . . .
H85A H 0.0816 1.4370 0.3265 0.089 Uiso 1 1 calc GR . . . .
H85B H 0.1896 1.4630 0.3036 0.089 Uiso 1 1 calc GR . . . .
H85C H 0.1784 1.3979 0.3538 0.089 Uiso 1 1 calc GR . . . .
C56 C 0.13675(16) 0.89740(9) 0.15844(9) 0.0639(8) Uani 1 1 d D . . . .
H56 H 0.1740 0.8744 0.1352 0.077 Uiso 0.6667 1 calc R . P B 1
H56A H 0.2026 0.8818 0.1428 0.077 Uiso 0.3333 1 calc R . P C 2
C43 C 0.5187(3) 0.84609(15) 0.17295(11) 0.0650(7) Uani 1 1 d . . . . .
H43A H 0.4842 0.8260 0.2092 0.097 Uiso 1 1 calc GR . . . .
H43B H 0.4935 0.8907 0.1584 0.097 Uiso 1 1 calc GR . . . .
H43C H 0.5910 0.8427 0.1746 0.097 Uiso 1 1 calc GR . . . .
C120 C -0.1389(2) 0.83936(15) 0.11811(14) 0.0645(7) Uani 1 1 d . . . . .
H120 H -0.1731 0.8193 0.1529 0.077 Uiso 1 1 calc R . . . .
C122 C 0.3049(2) 0.93213(13) -0.10283(13) 0.0651(7) Uani 1 1 d . . . . .
H122 H 0.2999 0.9314 -0.1370 0.078 Uiso 1 1 calc R . . . .
C32 C 0.3843(2) 0.92644(13) 0.38174(12) 0.0578(6) Uani 1 1 d . . . . .
H32A H 0.3417 0.9663 0.3720 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.4549 0.9351 0.3712 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.3727 0.9036 0.4207 0.087 Uiso 1 1 calc GR . . . .
C90 C 0.1593(2) 1.09086(13) 0.36804(12) 0.0628(7) Uani 1 1 d . . . . .
H90A H 0.0878 1.0858 0.3803 0.094 Uiso 1 1 calc GR . . . .
H90B H 0.1989 1.0516 0.3865 0.094 Uiso 1 1 calc GR . . . .
H90C H 0.1720 1.1007 0.3292 0.094 Uiso 1 1 calc GR . . . .
C73 C 0.5959(2) 1.40549(14) 0.18599(13) 0.0615(7) Uani 1 1 d . . . . .
H73A H 0.6074 1.3796 0.2231 0.092 Uiso 1 1 calc GR . . . .
H73B H 0.5718 1.4486 0.1835 0.092 Uiso 1 1 calc GR . . . .
H73C H 0.6589 1.4060 0.1621 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.7294(2) 0.68408(17) 0.39400(10) 0.0640(8) Uani 1 1 d . . . . .
H18A H 0.7039 0.6650 0.4322 0.096 Uiso 1 1 calc GR . . . .
H18B H 0.7585 0.7232 0.3875 0.096 Uiso 1 1 calc GR . . . .
H18C H 0.7810 0.6546 0.3840 0.096 Uiso 1 1 calc GR . . . .
C75 C 0.4946(3) 1.42004(14) 0.11057(11) 0.0694(8) Uani 1 1 d . . . . .
H75A H 0.5575 1.4242 0.0862 0.104 Uiso 1 1 calc GR . . . .
H75B H 0.4655 1.4618 0.1099 0.104 Uiso 1 1 calc GR . . . .
H75C H 0.4474 1.4009 0.0990 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.5871(2) 0.53570(15) 0.36789(13) 0.0709(9) Uani 1 1 d . . . . .
H12 H 0.6199 0.5034 0.3558 0.085 Uiso 1 1 calc R . . . .
C125 C 0.3205(2) 0.93619(14) -0.00227(15) 0.0686(8) Uani 1 1 d . . . . .
H125 H 0.3253 0.9375 0.0318 0.082 Uiso 1 1 calc R . . . .
C99 C -0.1266(2) 1.41208(14) 0.06827(11) 0.0614(7) Uani 1 1 d . . . . .
H99A H -0.1571 1.3824 0.0588 0.092 Uiso 1 1 calc GR . . . .
H99B H -0.1025 1.4462 0.0354 0.092 Uiso 1 1 calc GR . . . .
H99C H -0.1766 1.4298 0.0905 0.092 Uiso 1 1 calc GR . . . .
C100 C -0.1023(2) 1.10062(14) 0.19118(13) 0.0651(7) Uani 1 1 d . . . . .
H10A H -0.1600 1.0965 0.2191 0.098 Uiso 1 1 calc GR . . . .
H10B H -0.0741 1.0586 0.1920 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.1241 1.1256 0.1559 0.098 Uiso 1 1 calc GR . . . .
C40 C 0.4239(2) 0.52035(15) 0.26543(12) 0.0645(7) Uani 1 1 d . . . . .
H40A H 0.4854 0.4964 0.2564 0.097 Uiso 1 1 calc GR . . . .
H40B H 0.3676 0.4942 0.2761 0.097 Uiso 1 1 calc GR . . . .
H40C H 0.4324 0.5325 0.2952 0.097 Uiso 1 1 calc GR . . . .
C17 C 0.2554(2) 0.56422(16) 0.41052(13) 0.0786(10) Uani 1 1 d . . . . .
H17A H 0.2568 0.6013 0.3770 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.1878 0.5627 0.4303 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.2737 0.5259 0.4022 0.118 Uiso 1 1 calc GR . . . .
C76 C 0.5938(2) 1.09365(15) 0.30359(11) 0.0663(7) Uani 1 1 d . . . . .
H76A H 0.6385 1.0752 0.2800 0.099 Uiso 1 1 calc GR . . . .
H76B H 0.5667 1.0598 0.3358 0.099 Uiso 1 1 calc GR . . . .
H76C H 0.6314 1.1193 0.3141 0.099 Uiso 1 1 calc GR . . . .
C118 C -0.1630(2) 0.90435(17) 0.08897(18) 0.0807(11) Uani 1 1 d . . . . .
H118 H -0.2128 0.9284 0.1040 0.097 Uiso 1 1 calc R . . . .
C27 C 0.0468(2) 0.72049(16) 0.51354(11) 0.0675(7) Uani 1 1 d . . . . .
H27A H 0.0971 0.7311 0.5299 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.0296 0.6773 0.5349 0.101 Uiso 1 1 calc GR . . . .
H27C H -0.0136 0.7498 0.5126 0.101 Uiso 1 1 calc GR . . . .
C123 C 0.3713(3) 0.97098(14) -0.09784(17) 0.0781(10) Uani 1 1 d . . . . .
H123 H 0.4107 0.9962 -0.1290 0.094 Uiso 1 1 calc R . . . .
C124 C 0.3801(2) 0.97303(14) -0.04806(19) 0.0803(10) Uani 1 1 d . . . . .
H124 H 0.4255 0.9989 -0.0452 0.096 Uiso 1 1 calc R . . . .
C117 C -0.1116(3) 0.93253(15) 0.03734(17) 0.0815(11) Uani 1 1 d . . . . .
H117 H -0.1284 0.9758 0.0174 0.098 Uiso 1 1 calc R . . . .
C87 C 0.1345(3) 1.43099(15) 0.22536(12) 0.0762(9) Uani 1 1 d . . . . .
H87A H 0.1495 1.4081 0.2007 0.114 Uiso 1 1 calc GR . . . .
H87B H 0.1693 1.4695 0.2102 0.114 Uiso 1 1 calc GR . . . .
H87C H 0.0620 1.4421 0.2304 0.114 Uiso 1 1 calc GR . . . .
C42 C 0.3916(3) 0.56224(15) 0.16707(13) 0.0770(10) Uani 1 1 d . . . . .
H42A H 0.3690 0.5998 0.1375 0.116 Uiso 1 1 calc GR . . . .
H42B H 0.3423 0.5311 0.1785 0.116 Uiso 1 1 calc GR . . . .
H42C H 0.4566 0.5441 0.1550 0.116 Uiso 1 1 calc GR . . . .
C45 C 0.5561(3) 0.84284(18) 0.07812(10) 0.0793(10) Uani 1 1 d . . . . .
H45A H 0.6280 0.8397 0.0804 0.119 Uiso 1 1 calc GR . . . .
H45B H 0.5311 0.8873 0.0623 0.119 Uiso 1 1 calc GR . . . .
H45C H 0.5450 0.8205 0.0555 0.119 Uiso 1 1 calc GR . . . .
C112 C 0.3323(3) 1.08844(15) 0.14660(10) 0.0768(10) Uani 1 1 d . . . . .
H11D H 0.4028 1.0723 0.1420 0.115 Uiso 1 1 calc GR . . . .
H11E H 0.2913 1.0531 0.1663 0.115 Uiso 1 1 calc GR . . . .
H11F H 0.3254 1.1164 0.1668 0.115 Uiso 1 1 calc GR . . . .
C55 C 0.0799(3) 0.94749(16) 0.11785(13) 0.0798(10) Uani 1 1 d . . . . .
H55A H 0.0377 0.9282 0.1035 0.120 Uiso 1 1 calc GR . . . .
H55B H 0.1269 0.9727 0.0885 0.120 Uiso 1 1 calc GR . . . .
H55C H 0.0373 0.9748 0.1347 0.120 Uiso 1 1 calc GR . . . .
C102 C 0.0188(3) 1.09346(17) 0.25637(16) 0.0901(12) Uani 1 1 d . . . . .
H10D H 0.0728 1.1138 0.2614 0.135 Uiso 1 1 calc GR . . . .
H10E H 0.0446 1.0515 0.2563 0.135 Uiso 1 1 calc GR . . . .
H10F H -0.0359 1.0895 0.2858 0.135 Uiso 1 1 calc GR . . . .
C20 C 0.6811(2) 0.7279(2) 0.29797(11) 0.0892(13) Uani 1 1 d . . . . .
H20A H 0.7274 0.6964 0.2878 0.134 Uiso 1 1 calc GR . . . .
H20B H 0.7162 0.7650 0.2910 0.134 Uiso 1 1 calc GR . . . .
H20C H 0.6245 0.7403 0.2768 0.134 Uiso 1 1 calc GR . . . .
C15 C 0.3322(3) 0.50960(18) 0.49869(13) 0.0882(12) Uani 1 1 d . . . . .
H15A H 0.3502 0.4714 0.4902 0.132 Uiso 1 1 calc GR . . . .
H15B H 0.2654 0.5075 0.5194 0.132 Uiso 1 1 calc GR . . . .
H15C H 0.3814 0.5128 0.5199 0.132 Uiso 1 1 calc GR . . . .
C111 C 0.2804(3) 1.38899(17) -0.07289(12) 0.0865(11) Uani 1 1 d . . . . .
H11G H 0.3474 1.3964 -0.0929 0.130 Uiso 1 1 calc GR . . . .
H11H H 0.2357 1.4279 -0.0848 0.130 Uiso 1 1 calc GR . . . .
H11I H 0.2540 1.3556 -0.0794 0.130 Uiso 1 1 calc GR . . . .
C29 C 0.0111(3) 0.70565(19) 0.42989(14) 0.0885(11) Uani 1 1 d . . . . .
H29A H -0.0539 0.7294 0.4339 0.133 Uiso 1 1 calc GR . . . .
H29B H 0.0042 0.6604 0.4483 0.133 Uiso 1 1 calc GR . . . .
H29C H 0.0339 0.7148 0.3917 0.133 Uiso 1 1 calc GR . . . .
C109 C 0.3284(3) 1.42040(15) -0.00086(17) 0.0939(13) Uani 1 1 d . U . . .
H10G H 0.3272 1.4082 0.0380 0.141 Uiso 1 1 calc GR . . . .
H10H H 0.2868 1.4602 -0.0150 0.141 Uiso 1 1 calc GR . . . .
H10I H 0.3976 1.4257 -0.0184 0.141 Uiso 1 1 calc GR . . . .
C78 C 0.4408(3) 1.09752(18) 0.25830(16) 0.0885(10) Uani 1 1 d . U . . .
H78A H 0.3864 1.1258 0.2396 0.133 Uiso 1 1 calc GR . . . .
H78B H 0.4124 1.0648 0.2909 0.133 Uiso 1 1 calc GR . . . .
H78C H 0.4819 1.0777 0.2346 0.133 Uiso 1 1 calc GR . . . .
C97 C 0.0158(3) 1.42221(19) 0.11354(17) 0.0962(11) Uani 1 1 d . U . . .
H97A H -0.0303 1.4394 0.1376 0.144 Uiso 1 1 calc GR . . . .
H97B H 0.0374 1.4568 0.0804 0.144 Uiso 1 1 calc GR . . . .
H97C H 0.0745 1.3992 0.1314 0.144 Uiso 1 1 calc GR . . . .
C57 C 0.2264(2) 0.91321(18) 0.17695(14) 0.0814(17) Uani 0.6667 1 d D U P D 1
H57A H 0.2023 0.9383 0.1994 0.122 Uiso 0.6667 1 calc GR . P D 1
H57B H 0.2706 0.9373 0.1455 0.122 Uiso 0.6667 1 calc GR . P D 1
H57C H 0.2635 0.8741 0.1978 0.122 Uiso 0.6667 1 calc GR . P D 1
H2 H 0.384(5) 0.6328(9) 0.312(3) 0.33(5) Uiso 1 1 d D . . . .
O6 O 0.27047(13) 0.64640(8) 0.59511(7) 0.0491(4) Uani 1 1 d D . . . .
C139 C 0.23583(14) 0.59981(9) 0.64061(8) 0.0345(4) Uani 1 1 d . . . . .
C140 C 0.17313(16) 0.55776(11) 0.63665(10) 0.0404(5) Uani 1 1 d . . . . .
C144 C 0.26158(15) 0.59144(10) 0.69176(9) 0.0364(4) Uani 1 1 d . . . . .
H144 H 0.3034 0.6191 0.6949 0.044 Uiso 1 1 calc R . . . .
C143 C 0.22416(18) 0.54139(11) 0.73800(10) 0.0449(5) Uani 1 1 d . . . . .
C142 C 0.16178(18) 0.49965(11) 0.73401(11) 0.0497(5) Uani 1 1 d . . . . .
C141 C 0.13694(17) 0.50843(11) 0.68304(11) 0.0473(5) Uani 1 1 d . . . . .
H140 H 0.1594(19) 0.5647(12) 0.6003(11) 0.047(7) Uiso 1 1 d . . . . .
H143 H 0.240(2) 0.5350(13) 0.7739(11) 0.052(7) Uiso 1 1 d . . . . .
H141 H 0.093(2) 0.4795(13) 0.6788(10) 0.049(7) Uiso 1 1 d . . . . .
H142 H 0.133(2) 0.4659(13) 0.7675(11) 0.055(7) Uiso 1 1 d . . . . .
C58 C 0.1470(6) 0.93818(15) 0.19018(13) 0.068(2) Uani 0.3333 1 d D U P D 2
H58A H 0.0810 0.9585 0.1983 0.102 Uiso 0.3333 1 calc GR . P D 2
H58B H 0.1927 0.9705 0.1687 0.102 Uiso 0.3333 1 calc GR . P D 2
H58C H 0.1739 0.9116 0.2238 0.102 Uiso 0.3333 1 calc GR . P D 2
H6 H 0.309(2) 0.6690(14) 0.6049(14) 0.15(2) Uiso 1 1 d D . . . .
C1A C 0.0120(6) 0.4834(3) 0.4598(4) 0.0767(14) Uani 0.5 1 d . U P E -1
D1A D 0.0279 0.4667 0.4321 0.092 Uiso 0.5 1 calc R . P E -1
C1B C 0.0683(6) 0.4602(3) 0.5042(4) 0.0767(14) Uani 0.5 1 d G U P E -1
D1B D 0.1217 0.4281 0.5062 0.092 Uiso 0.5 1 calc R . P E -1
C1C C 0.0444(6) 0.4851(3) 0.5458(4) 0.0767(14) Uani 0.5 1 d G . P E -1
D1C D 0.0819 0.4696 0.5755 0.092 Uiso 0.5 1 calc R . P E -1
C1D C -0.0357(6) 0.5332(3) 0.5429(4) 0.0767(14) Uani 0.5 1 d G . P E -1
D1D D -0.0517 0.5498 0.5706 0.092 Uiso 0.5 1 calc R . P E -1
C1E C -0.0920(6) 0.5564(3) 0.4984(4) 0.0767(14) Uani 0.5 1 d G U P E -1
D1E D -0.1454 0.5885 0.4964 0.092 Uiso 0.5 1 calc R . P E -1
C1F C -0.0680(6) 0.5315(3) 0.4568(4) 0.0767(14) Uani 0.5 1 d G U P E -1
D1F D -0.1055 0.5470 0.4271 0.092 Uiso 0.5 1 calc R . P E -1
C1G C 0.4090(7) 0.9844(7) 0.4947(4) 0.047(2) Uani 0.5 1 d . . P F -1
D1G D 0.3481 0.9700 0.4929 0.057 Uiso 0.5 1 calc R . P F -1
C1H C 0.4595(7) 0.9542(7) 0.5412(4) 0.048(2) Uani 0.5 1 d G . P F -1
D1H D 0.4324 0.9198 0.5704 0.058 Uiso 0.5 1 calc R . P F -1
C1I C 0.5508(7) 0.9758(7) 0.5437(4) 0.049(2) Uani 0.5 1 d G . P F -1
D1I D 0.5846 0.9557 0.5747 0.059 Uiso 0.5 1 calc R . P F -1
C1J C 0.5915(8) 1.0276(8) 0.4999(5) 0.068(4) Uani 0.5 1 d G . P F -1
D1J D 0.6523 1.0420 0.5016 0.082 Uiso 0.5 1 calc R . P F -1
C1K C 0.5409(8) 1.0577(8) 0.4534(5) 0.061(3) Uani 0.5 1 d G . P F -1
D1K D 0.5681 1.0921 0.4241 0.074 Uiso 0.5 1 calc R . P F -1
C1L C 0.4497(8) 1.0361(8) 0.4508(4) 0.072(4) Uani 0.5 1 d G . P F -1
D1L D 0.4159 1.0561 0.4199 0.087 Uiso 0.5 1 calc R . P F -1
C1M C 0.4782(2) 0.7153(2) 0.58286(14) 0.0370(9) Uani 0.785(18) 1 d . . P A 2
C1R C 0.5365(3) 0.6568(3) 0.5907(2) 0.0496(11) Uani 0.785(18) 1 d G . P A 2
H1R H 0.5098 0.6186 0.6146 0.059 Uiso 0.785(18) 1 calc R . P A 2
C1Q C 0.6346(2) 0.6552(5) 0.5629(3) 0.077(2) Uani 0.785(18) 1 d G . P A 2
H1Q H 0.6736 0.6161 0.5681 0.093 Uiso 0.785(18) 1 calc R . P A 2
C1P C 0.6745(3) 0.7122(6) 0.5272(3) 0.090(3) Uani 0.785(18) 1 d G . P A 2
H1P H 0.7401 0.7112 0.5086 0.108 Uiso 0.785(18) 1 calc R . P A 2
C1O C 0.6162(5) 0.7708(5) 0.51936(13) 0.083(3) Uani 0.785(18) 1 d G . P A 2
H1O H 0.6429 0.8089 0.4955 0.100 Uiso 0.785(18) 1 calc R . P A 2
C1N C 0.5181(4) 0.7723(3) 0.54718(15) 0.0545(13) Uani 0.785(18) 1 d G . P A 2
H1N H 0.4791 0.8114 0.5419 0.065 Uiso 0.785(18) 1 calc R . P A 2
H3 H 0.372(3) 1.2053(7) 0.1593(19) 0.159(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 P1 2.6461(7) . ?
P2 C1 1.7622(17) . ?
P2 C3 1.7676(17) . ?
P2 H2 1.4000(10) . ?
P1 C1 1.7698(17) . ?
P1 C3 1.7734(17) . ?
P3 P4 2.6341(7) . ?
P3 C59 1.7875(16) . ?
P3 C61 1.7852(17) . ?
P3 H3 1.4398(11) . ?
P4 C59 1.7582(17) . ?
P4 C61 1.7588(16) . ?
O5 H5 0.8200 . ?
O5 C145 1.354(2) . ?
O3 H3A 0.8200 . ?
O3 C127 1.348(2) . ?
O4 C133 1.415(9) . ?
O4 C1M 1.323(3) . ?
O1 C115 1.338(3) . ?
N8 C60 1.350(2) . ?
N8 C79 1.435(2) . ?
N8 C64 1.459(2) . ?
N4 C2 1.352(2) . ?
N4 C9 1.438(2) . ?
N4 C6 1.471(2) . ?
N3 C2 1.348(2) . ?
N3 C21 1.432(2) . ?
N3 C5 1.474(2) . ?
N1 C4 1.349(2) . ?
N1 C46 1.433(2) . ?
N1 C7 1.481(2) . ?
N2 C4 1.349(2) . ?
N2 C33 1.438(2) . ?
N2 C8 1.478(2) . ?
N6 C62 1.347(2) . ?
N6 C91 1.433(2) . ?
N6 C66 1.470(2) . ?
N5 C62 1.350(2) . ?
N5 C103 1.433(2) . ?
N5 C65 1.473(2) . ?
N7 C60 1.351(2) . ?
N7 C67 1.439(2) . ?
N7 C63 1.471(2) . ?
O2 H2A 0.8200 . ?
O2 C121 1.351(3) . ?
C60 C59 1.405(2) . ?
C2 C1 1.404(2) . ?
C62 C61 1.411(2) . ?
C4 C3 1.407(2) . ?
C79 C84 1.395(3) . ?
C79 C80 1.398(3) . ?
C21 C22 1.401(3) . ?
C21 C26 1.402(3) . ?
C103 C104 1.394(3) . ?
C103 C108 1.402(3) . ?
C84 C83 1.398(3) . ?
C84 C86 1.513(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.392(3) . ?
C67 C68 1.392(3) . ?
C67 C72 1.399(3) . ?
C91 C92 1.397(3) . ?
C91 C96 1.394(3) . ?
C46 C47 1.399(3) . ?
C46 C51 1.392(3) . ?
C104 C105 1.394(3) . ?
C104 C110 1.516(3) . ?
C128 H128 0.9300 . ?
C128 C127 1.400(3) . ?
C128 C129 1.383(3) . ?
C80 C81 1.395(3) . ?
C80 C89 1.521(3) . ?
C127 C132 1.391(3) . ?
C108 C107 1.397(3) . ?
C108 C113 1.517(3) . ?
C68 C69 1.399(3) . ?
C68 C74 1.515(3) . ?
C92 C93 1.399(3) . ?
C92 C101 1.511(3) . ?
C145 C150 1.390(3) . ?
C145 C146 1.389(3) . ?
C47 C53 1.520(3) . ?
C47 C48 1.389(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.382(3) . ?
C83 H83 0.9300 . ?
C83 C82 1.378(3) . ?
C22 C31 1.515(3) . ?
C22 C23 1.391(3) . ?
C150 H150 0.9300 . ?
C150 C149 1.383(3) . ?
C26 C25 1.395(3) . ?
C26 C28 1.509(3) . ?
C10 C19 1.506(4) . ?
C10 C11 1.394(3) . ?
C129 H129 0.9300 . ?
C129 C130 1.388(3) . ?
C82 H82 0.9300 . ?
C107 H107 0.9300 . ?
C107 C106 1.377(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.378(3) . ?
C96 C95 1.395(3) . ?
C96 C98 1.518(3) . ?
C72 C71 1.396(3) . ?
C72 C77 1.518(3) . ?
C33 C39 1.403(3) . ?
C33 C34 1.401(3) . ?
C132 H132 0.9300 . ?
C132 C131 1.384(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(3) . ?
C14 C16 1.515(3) . ?
C14 C13 1.392(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.517(3) . ?
C133 C138 1.3900 . ?
C133 C134 1.3900 . ?
C138 H138 0.9300 . ?
C138 C137 1.3900 . ?
C137 H137 0.9300 . ?
C137 C136 1.3900 . ?
C136 H136 0.9300 . ?
C136 C135 1.3900 . ?
C135 H135 0.9300 . ?
C135 C134 1.3900 . ?
C134 H134 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.515(3) . ?
C51 C50 1.387(3) . ?
C51 C56 1.508(3) . ?
C53 H53 0.9800 . ?
C53 C54 1.533(3) . ?
C53 C52 1.524(3) . ?
C149 H149 0.9300 . ?
C149 C148 1.378(3) . ?
C39 C38 1.397(3) . ?
C39 C41 1.514(3) . ?
C34 C36 1.404(3) . ?
C34 C44 1.513(4) . ?
C115 C119 1.391(4) . ?
C115 C116 1.403(3) . ?
C74 H74 0.9800 . ?
C74 C73 1.525(3) . ?
C74 C75 1.532(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.371(4) . ?
C89 H89 0.9800 . ?
C89 C88 1.533(3) . ?
C89 C90 1.524(4) . ?
C106 H106 0.9300 . ?
C146 H146 0.9300 . ?
C146 C147 1.385(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.379(3) . ?
C131 H131 0.9300 . ?
C86 H86 0.9800 . ?
C86 C85 1.528(3) . ?
C86 C87 1.527(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.376(4) . ?
C31 H31 0.9800 . ?
C31 C30 1.530(3) . ?
C31 C32 1.538(3) . ?
C110 H110 0.9800 . ?
C110 C111 1.512(3) . ?
C110 C109 1.509(4) . ?
C113 H113 0.9800 . ?
C113 C114 1.533(3) . ?
C113 C112 1.524(4) . ?
C94 H94 0.9300 . ?
C94 C95 1.369(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C101 H101 0.9800 . ?
C101 C100 1.525(4) . ?
C101 C102 1.530(4) . ?
C148 H148 0.9300 . ?
C148 C147 1.380(3) . ?
C71 H71 0.9300 . ?
C119 H119 0.9300 . ?
C119 C120 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(4) . ?
C95 H95 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.370(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.379(4) . ?
C121 C126 1.386(4) . ?
C121 C122 1.387(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.375(3) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.522(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(4) . ?
C41 H41 0.9800 . ?
C41 C40 1.532(4) . ?
C41 C42 1.530(3) . ?
C77 H77 0.9800 . ?
C77 C76 1.515(4) . ?
C77 C78 1.508(4) . ?
C24 H24 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C17 1.524(3) . ?
C16 C15 1.527(4) . ?
C49 H49 0.9300 . ?
C147 H147 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C98 H98 0.9800 . ?
C98 C99 1.511(3) . ?
C98 C97 1.499(4) . ?
C28 H28 0.9800 . ?
C28 C27 1.524(4) . ?
C28 C29 1.538(4) . ?
C44 H44 0.9800 . ?
C44 C43 1.532(3) . ?
C44 C45 1.535(3) . ?
C19 H19 0.9800 . ?
C19 C18 1.534(3) . ?
C19 C20 1.537(4) . ?
C126 H126 0.9300 . ?
C126 C125 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C37 H37 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C116 H116 0.9300 . ?
C116 C117 1.371(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C12 1.379(5) . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 C55 1.452(3) . ?
C56 C57 1.49996(11) . ?
C56 C58 1.50004(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C120 H120 0.9300 . ?
C120 C118 1.389(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.387(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C12 H12 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.376(5) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C118 H118 0.9300 . ?
C118 C117 1.377(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C123 H123 0.9300 . ?
C123 C124 1.367(5) . ?
C124 H124 0.9300 . ?
C117 H117 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O6 C139 1.327(3) . ?
O6 H6 0.9002(10) . ?
C139 C140 1.395(3) . ?
C139 C144 1.395(3) . ?
C140 C141 1.378(3) . ?
C140 H140 0.96(3) . ?
C144 H144 0.9300 . ?
C144 C143 1.389(3) . ?
C143 C142 1.387(3) . ?
C143 H143 0.97(3) . ?
C142 C141 1.383(4) . ?
C142 H142 0.99(3) . ?
C141 H141 0.98(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C1A D1A 0.9300 . ?
C1A C1B 1.3941 . ?
C1A C1F 1.3942 . ?
C1B D1B 0.9300 . ?
C1B C1C 1.3946 . ?
C1C D1C 0.9300 . ?
C1C C1D 1.3937 . ?
C1D D1D 0.9300 . ?
C1D C1E 1.3943 . ?
C1E D1E 0.9300 . ?
C1E C1F 1.3942 . ?
C1F D1F 0.9300 . ?
C1G D1G 0.9300 . ?
C1G C1H 1.3954 . ?
C1G C1L 1.3936 . ?
C1H D1H 0.9300 . ?
C1H C1I 1.3940 . ?
C1I D1I 0.9300 . ?
C1I C1J 1.3946 . ?
C1J D1J 0.9300 . ?
C1J C1K 1.3955 . ?
C1K D1K 0.9300 . ?
C1K C1L 1.3940 . ?
C1L D1L 0.9300 . ?
C1M C1R 1.3900 . ?
C1M C1N 1.3900 . ?
C1R H1R 0.9300 . ?
C1R C1Q 1.3900 . ?
C1Q H1Q 0.9300 . ?
C1Q C1P 1.3900 . ?
C1P H1P 0.9300 . ?
C1P C1O 1.3900 . ?
C1O H1O 0.9300 . ?
C1O C1N 1.3900 . ?
C1N H1N 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
P1 P2 H2 107(3) . . ?
C1 P2 P1 41.59(5) . . ?
C1 P2 C3 83.30(8) . . ?
C1 P2 H2 102(3) . . ?
C3 P2 P1 41.73(5) . . ?
C3 P2 H2 101(3) . . ?
C1 P1 P2 41.37(5) . . ?
C1 P1 C3 82.92(8) . . ?
C3 P1 P2 41.56(5) . . ?
P4 P3 H3 101.8(18) . . ?
C59 P3 P4 41.60(5) . . ?
C59 P3 H3 96.5(19) . . ?
C61 P3 P4 41.61(5) . . ?
C61 P3 C59 83.13(8) . . ?
C61 P3 H3 98.3(18) . . ?
C59 P4 P3 42.45(5) . . ?
C59 P4 C61 84.75(8) . . ?
C61 P4 P3 42.37(5) . . ?
C145 O5 H5 109.5 . . ?
C127 O3 H3A 109.5 . . ?
C60 N8 C79 124.40(14) . . ?
C60 N8 C64 112.49(14) . . ?
C79 N8 C64 122.75(14) . . ?
C2 N4 C9 123.03(14) . . ?
C2 N4 C6 111.57(14) . . ?
C9 N4 C6 121.67(14) . . ?
C2 N3 C21 125.22(14) . . ?
C2 N3 C5 111.42(14) . . ?
C21 N3 C5 122.19(14) . . ?
C4 N1 C46 123.21(14) . . ?
C4 N1 C7 109.92(16) . . ?
C46 N1 C7 123.16(14) . . ?
C4 N2 C33 123.64(14) . . ?
C4 N2 C8 110.43(15) . . ?
C33 N2 C8 123.40(15) . . ?
C62 N6 C91 124.92(14) . . ?
C62 N6 C66 112.58(15) . . ?
C91 N6 C66 121.81(14) . . ?
C62 N5 C103 123.53(14) . . ?
C62 N5 C65 112.23(15) . . ?
C103 N5 C65 122.71(14) . . ?
C60 N7 C67 125.33(14) . . ?
C60 N7 C63 112.16(14) . . ?
C67 N7 C63 121.01(14) . . ?
C121 O2 H2A 109.5 . . ?
N8 C60 N7 108.56(14) . . ?
N8 C60 C59 125.54(15) . . ?
N7 C60 C59 125.89(15) . . ?
N4 C2 C1 124.47(15) . . ?
N3 C2 N4 109.74(14) . . ?
N3 C2 C1 125.79(15) . . ?
N6 C62 N5 108.78(14) . . ?
N6 C62 C61 125.56(15) . . ?
N5 C62 C61 125.65(16) . . ?
N1 C4 N2 109.42(15) . . ?
N1 C4 C3 125.50(16) . . ?
N2 C4 C3 125.07(16) . . ?
C84 C79 N8 118.61(17) . . ?
C84 C79 C80 122.61(16) . . ?
C80 C79 N8 118.78(16) . . ?
P4 C59 P3 95.96(8) . . ?
C60 C59 P3 132.29(13) . . ?
C60 C59 P4 131.70(13) . . ?
P2 C1 P1 97.03(8) . . ?
C2 C1 P2 130.35(13) . . ?
C2 C1 P1 132.61(13) . . ?
C22 C21 N3 119.29(17) . . ?
C22 C21 C26 121.73(18) . . ?
C26 C21 N3 118.97(17) . . ?
P4 C61 P3 96.02(8) . . ?
C62 C61 P3 132.66(13) . . ?
C62 C61 P4 131.29(13) . . ?
C104 C103 N5 118.50(17) . . ?
C104 C103 C108 122.82(17) . . ?
C108 C103 N5 118.68(17) . . ?
P2 C3 P1 96.71(8) . . ?
C4 C3 P2 130.76(13) . . ?
C4 C3 P1 132.46(14) . . ?
C79 C84 C83 117.51(17) . . ?
C79 C84 C86 122.29(17) . . ?
C83 C84 C86 120.09(18) . . ?
C10 C9 N4 118.45(18) . . ?
C14 C9 N4 118.74(17) . . ?
C14 C9 C10 122.80(18) . . ?
C68 C67 N7 118.58(17) . . ?
C68 C67 C72 122.77(16) . . ?
C72 C67 N7 118.55(18) . . ?
C92 C91 N6 118.53(18) . . ?
C96 C91 N6 118.56(18) . . ?
C96 C91 C92 122.90(17) . . ?
C47 C46 N1 119.24(17) . . ?
C51 C46 N1 118.21(17) . . ?
C51 C46 C47 122.53(18) . . ?
C103 C104 C110 122.01(18) . . ?
C105 C104 C103 117.33(18) . . ?
C105 C104 C110 120.66(18) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 H128 120.0 . . ?
C129 C128 C127 119.95(18) . . ?
C79 C80 C89 122.26(17) . . ?
C81 C80 C79 117.44(17) . . ?
C81 C80 C89 120.15(18) . . ?
O3 C127 C128 122.62(18) . . ?
O3 C127 C132 118.60(19) . . ?
C132 C127 C128 118.77(19) . . ?
C103 C108 C113 122.11(18) . . ?
C107 C108 C103 117.17(18) . . ?
C107 C108 C113 120.7(2) . . ?
C67 C68 C69 117.52(19) . . ?
C67 C68 C74 122.45(17) . . ?
C69 C68 C74 120.00(19) . . ?
C91 C92 C93 117.1(2) . . ?
C91 C92 C101 122.14(18) . . ?
C93 C92 C101 120.8(2) . . ?
O5 C145 C150 122.28(18) . . ?
O5 C145 C146 118.74(18) . . ?
C146 C145 C150 118.97(19) . . ?
C46 C47 C53 122.65(17) . . ?
C48 C47 C46 117.38(18) . . ?
C48 C47 C53 119.96(18) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.86(18) . . ?
C82 C81 H81 119.6 . . ?
C84 C83 H83 119.6 . . ?
C82 C83 C84 120.82(18) . . ?
C82 C83 H83 119.6 . . ?
C21 C22 C31 123.12(18) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C31 119.2(2) . . ?
C145 C150 H150 119.8 . . ?
C149 C150 C145 120.31(19) . . ?
C149 C150 H150 119.8 . . ?
C21 C26 C28 122.52(19) . . ?
C25 C26 C21 117.6(2) . . ?
C25 C26 C28 119.8(2) . . ?
C9 C10 C19 122.95(19) . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C19 120.0(2) . . ?
C128 C129 H129 119.4 . . ?
C128 C129 C130 121.1(2) . . ?
C130 C129 H129 119.4 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.49(18) . . ?
C83 C82 H82 119.8 . . ?
C108 C107 H107 119.5 . . ?
C106 C107 C108 120.92(19) . . ?
C106 C107 H107 119.5 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.07(19) . . ?
C106 C105 H105 119.5 . . ?
C91 C96 C95 117.0(2) . . ?
C91 C96 C98 122.28(19) . . ?
C95 C96 C98 120.7(2) . . ?
C67 C72 C77 122.19(18) . . ?
C71 C72 C67 116.9(2) . . ?
C71 C72 C77 120.9(2) . . ?
C39 C33 N2 117.85(18) . . ?
C34 C33 N2 119.4(2) . . ?
C34 C33 C39 122.75(19) . . ?
C127 C132 H132 119.8 . . ?
C131 C132 C127 120.3(2) . . ?
C131 C132 H132 119.8 . . ?
N3 C5 H5A 111.1 . . ?
N3 C5 H5B 111.1 . . ?
N3 C5 C6 103.14(14) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.0(2) . . ?
C70 C69 H69 119.5 . . ?
C9 C14 C16 122.83(19) . . ?
C13 C14 C9 117.0(2) . . ?
C13 C14 C16 120.1(2) . . ?
N2 C8 H8A 111.5 . . ?
N2 C8 H8B 111.5 . . ?
N2 C8 C7 101.26(14) . . ?
H8A C8 H8B 109.3 . . ?
C7 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
C138 C133 O4 117.0(9) . . ?
C138 C133 C134 120.0 . . ?
C134 C133 O4 123.0(9) . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C138 C137 C136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
N4 C6 C5 102.87(14) . . ?
N4 C6 H6A 111.2 . . ?
N4 C6 H6B 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N7 C63 H63A 111.1 . . ?
N7 C63 H63B 111.1 . . ?
N7 C63 C64 103.13(14) . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 H63A 111.1 . . ?
C64 C63 H63B 111.1 . . ?
C46 C51 C56 122.57(19) . . ?
C50 C51 C46 117.58(19) . . ?
C50 C51 C56 119.9(2) . . ?
C47 C53 H53 107.8 . . ?
C47 C53 C54 111.49(17) . . ?
C47 C53 C52 111.70(18) . . ?
C54 C53 H53 107.8 . . ?
C52 C53 H53 107.8 . . ?
C52 C53 C54 110.21(18) . . ?
C150 C149 H149 119.6 . . ?
C148 C149 C150 120.9(2) . . ?
C148 C149 H149 119.6 . . ?
C33 C39 C41 121.32(19) . . ?
C38 C39 C33 117.4(2) . . ?
C38 C39 C41 121.3(2) . . ?
C33 C34 C36 117.0(2) . . ?
C33 C34 C44 122.9(2) . . ?
C36 C34 C44 120.1(2) . . ?
O1 C115 C119 121.34(19) . . ?
O1 C115 C116 120.9(2) . . ?
C119 C115 C116 117.7(2) . . ?
C68 C74 H74 108.2 . . ?
C68 C74 C73 110.41(17) . . ?
C68 C74 C75 112.23(19) . . ?
C73 C74 H74 108.2 . . ?
C73 C74 C75 109.5(2) . . ?
C75 C74 H74 108.2 . . ?
C92 C93 H93 119.5 . . ?
C94 C93 C92 121.0(2) . . ?
C94 C93 H93 119.5 . . ?
C80 C89 H89 107.9 . . ?
C80 C89 C88 109.10(17) . . ?
C80 C89 C90 113.33(19) . . ?
C88 C89 H89 107.9 . . ?
C90 C89 H89 107.9 . . ?
C90 C89 C88 110.5(2) . . ?
C107 C106 C105 120.53(18) . . ?
C107 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C145 C146 H146 120.1 . . ?
C147 C146 C145 119.9(2) . . ?
C147 C146 H146 120.1 . . ?
C129 C130 H130 120.7 . . ?
C131 C130 C129 118.6(2) . . ?
C131 C130 H130 120.7 . . ?
C132 C131 H131 119.4 . . ?
C130 C131 C132 121.2(2) . . ?
C130 C131 H131 119.4 . . ?
C84 C86 H86 107.8 . . ?
C84 C86 C85 109.88(19) . . ?
C84 C86 C87 112.5(2) . . ?
C85 C86 H86 107.8 . . ?
C87 C86 H86 107.8 . . ?
C87 C86 C85 110.9(2) . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.17(19) . . ?
C71 C70 H70 119.9 . . ?
C22 C31 H31 107.8 . . ?
C22 C31 C30 111.80(19) . . ?
C22 C31 C32 110.19(19) . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 111.3(2) . . ?
C32 C31 H31 107.8 . . ?
C104 C110 H110 107.1 . . ?
C111 C110 C104 111.1(2) . . ?
C111 C110 H110 107.1 . . ?
C109 C110 C104 113.4(2) . . ?
C109 C110 H110 107.1 . . ?
C109 C110 C111 110.6(3) . . ?
C108 C113 H113 107.9 . . ?
C108 C113 C114 110.52(17) . . ?
C108 C113 C112 111.6(2) . . ?
C114 C113 H113 107.9 . . ?
C112 C113 H113 107.9 . . ?
C112 C113 C114 110.9(2) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.6(2) . . ?
C95 C94 H94 119.7 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
N1 C7 C8 101.71(14) . . ?
N1 C7 H7A 111.4 . . ?
N1 C7 H7B 111.4 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
H7A C7 H7B 109.3 . . ?
C92 C101 H101 107.6 . . ?
C92 C101 C100 110.97(19) . . ?
C92 C101 C102 112.5(2) . . ?
C100 C101 H101 107.6 . . ?
C100 C101 C102 110.3(2) . . ?
C102 C101 H101 107.6 . . ?
C149 C148 H148 120.6 . . ?
C149 C148 C147 118.7(2) . . ?
C147 C148 H148 120.6 . . ?
C72 C71 H71 119.2 . . ?
C70 C71 C72 121.6(2) . . ?
C70 C71 H71 119.2 . . ?
C115 C119 H119 119.2 . . ?
C120 C119 C115 121.5(2) . . ?
C120 C119 H119 119.2 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
C96 C95 H95 119.3 . . ?
C94 C95 C96 121.3(2) . . ?
C94 C95 H95 119.3 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(2) . . ?
C24 C23 H23 119.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C36 H36 119.4 . . ?
C37 C36 C34 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
O2 C121 C126 123.2(2) . . ?
O2 C121 C122 118.1(2) . . ?
C126 C121 C122 118.7(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
N5 C65 H65A 111.1 . . ?
N5 C65 H65B 111.1 . . ?
N5 C65 C66 103.24(14) . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C41 H41 107.6 . . ?
C39 C41 C40 113.5(2) . . ?
C39 C41 C42 110.4(2) . . ?
C40 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C42 C41 C40 110.0(2) . . ?
C72 C77 H77 107.0 . . ?
C76 C77 C72 111.2(2) . . ?
C76 C77 H77 107.0 . . ?
C78 C77 C72 111.9(2) . . ?
C78 C77 H77 107.0 . . ?
C78 C77 C76 112.3(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
N6 C66 C65 103.11(15) . . ?
N6 C66 H66A 111.1 . . ?
N6 C66 H66B 111.1 . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.1 . . ?
C14 C16 H16 107.8 . . ?
C14 C16 C17 111.6(2) . . ?
C14 C16 C15 111.0(2) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C15 110.6(2) . . ?
C15 C16 H16 107.8 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C146 C147 H147 119.4 . . ?
C148 C147 C146 121.2(2) . . ?
C148 C147 H147 119.4 . . ?
N8 C64 C63 103.57(14) . . ?
N8 C64 H64A 111.0 . . ?
N8 C64 H64B 111.0 . . ?
C63 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
C96 C98 H98 106.5 . . ?
C99 C98 C96 112.1(2) . . ?
C99 C98 H98 106.5 . . ?
C97 C98 C96 113.1(2) . . ?
C97 C98 H98 106.5 . . ?
C97 C98 C99 111.7(3) . . ?
C26 C28 H28 108.1 . . ?
C26 C28 C27 111.8(2) . . ?
C26 C28 C29 110.9(2) . . ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 109.6(2) . . ?
C29 C28 H28 108.1 . . ?
C34 C44 H44 107.9 . . ?
C34 C44 C43 112.0(2) . . ?
C34 C44 C45 111.0(2) . . ?
C43 C44 H44 107.9 . . ?
C43 C44 C45 110.1(2) . . ?
C45 C44 H44 107.9 . . ?
C10 C19 H19 108.0 . . ?
C10 C19 C18 110.8(2) . . ?
C10 C19 C20 111.8(2) . . ?
C18 C19 H19 108.0 . . ?
C18 C19 C20 110.3(2) . . ?
C20 C19 H19 108.0 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.7(3) . . ?
C125 C126 H126 119.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120.3(3) . . ?
C117 C116 H116 119.8 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C51 C56 H56 98.9 . . ?
C51 C56 H56A 113.5 . . ?
C55 C56 C51 115.29(19) . . ?
C55 C56 H56 98.9 . . ?
C55 C56 H56A 113.5 . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 C58 95.3(3) . . ?
C57 C56 C51 117.7(2) . . ?
C57 C56 H56 98.9 . . ?
C58 C56 C51 103.8(3) . . ?
C58 C56 H56A 113.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C119 C120 H120 120.1 . . ?
C119 C120 C118 119.9(3) . . ?
C118 C120 H120 120.1 . . ?
C121 C122 H122 120.2 . . ?
C121 C122 C123 119.6(3) . . ?
C123 C122 H122 120.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C126 C125 H125 119.6 . . ?
C126 C125 C124 120.7(3) . . ?
C124 C125 H125 119.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C120 C118 H118 120.6 . . ?
C117 C118 C120 118.8(3) . . ?
C117 C118 H118 120.6 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C122 C123 H123 119.3 . . ?
C124 C123 C122 121.4(3) . . ?
C124 C123 H123 119.3 . . ?
C125 C124 H124 120.6 . . ?
C123 C124 C125 118.9(3) . . ?
C123 C124 H124 120.6 . . ?
C116 C117 C118 121.8(3) . . ?
C116 C117 H117 119.1 . . ?
C118 C117 H117 119.1 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C113 C112 H11D 109.5 . . ?
C113 C112 H11E 109.5 . . ?
C113 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C110 C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
C110 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C110 C109 H10G 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C139 O6 H6 107(2) . . ?
O6 C139 C140 118.66(19) . . ?
O6 C139 C144 121.79(18) . . ?
C144 C139 C140 119.5(2) . . ?
C139 C140 H140 116.4(15) . . ?
C141 C140 C139 120.1(2) . . ?
C141 C140 H140 123.5(15) . . ?
C139 C144 H144 120.3 . . ?
C143 C144 C139 119.4(2) . . ?
C143 C144 H144 120.3 . . ?
C144 C143 H143 120.9(16) . . ?
C142 C143 C144 121.0(2) . . ?
C142 C143 H143 118.2(16) . . ?
C143 C142 H142 119.7(16) . . ?
C141 C142 C143 119.0(2) . . ?
C141 C142 H142 121.2(16) . . ?
C140 C141 C142 121.0(2) . . ?
C140 C141 H141 118.0(15) . . ?
C142 C141 H141 121.0(15) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C1B C1A D1A 120.0 . . ?
C1B C1A C1F 120.0 . . ?
C1F C1A D1A 120.0 . . ?
C1A C1B D1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1C C1B D1B 120.0 . . ?
C1B C1C D1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C D1C 120.0 . . ?
C1C C1D D1D 120.0 . . ?
C1C C1D C1E 120.1 . . ?
C1E C1D D1D 120.0 . . ?
C1D C1E D1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1F C1E D1E 120.0 . . ?
C1A C1F D1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1E C1F D1F 120.0 . . ?
C1H C1G D1G 120.0 . . ?
C1L C1G D1G 120.0 . . ?
C1L C1G C1H 120.0 . . ?
C1G C1H D1H 120.0 . . ?
C1I C1H C1G 119.9 . . ?
C1I C1H D1H 120.0 . . ?
C1H C1I D1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1J C1I D1I 120.0 . . ?
C1I C1J D1J 120.0 . . ?
C1I C1J C1K 120.0 . . ?
C1K C1J D1J 120.0 . . ?
C1J C1K D1K 120.0 . . ?
C1L C1K C1J 119.9 . . ?
C1L C1K D1K 120.0 . . ?
C1G C1L C1K 120.1 . . ?
C1G C1L D1L 120.0 . . ?
C1K C1L D1L 120.0 . . ?
O4 C1M C1R 120.8(3) . . ?
O4 C1M C1N 119.2(3) . . ?
C1R C1M C1N 120.0 . . ?
C1M C1R H1R 120.0 . . ?
C1Q C1R C1M 120.0 . . ?
C1Q C1R H1R 120.0 . . ?
C1R C1Q H1Q 120.0 . . ?
C1P C1Q C1R 120.0 . . ?
C1P C1Q H1Q 120.0 . . ?
C1Q C1P H1P 120.0 . . ?
C1O C1P C1Q 120.0 . . ?
C1O C1P H1P 120.0 . . ?
C1P C1O H1O 120.0 . . ?
C1P C1O C1N 120.0 . . ?
C1N C1O H1O 120.0 . . ?
C1M C1N H1N 120.0 . . ?
C1O C1N C1M 120.0 . . ?
C1O C1N H1N 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.275 -0.082 0.324 215.3 43.6 ?
2 0.275 0.082 0.676 215.3 43.9 ?
3 0.071 0.088 0.102 11.4 0.0 ?
4 0.084 0.409 -0.087 45.8 2.5 None
5 -0.084 0.591 0.087 45.8 2.5 None
6 -0.071 0.912 0.898 11.4 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1988880'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_date             2020-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C63 H82 N6 P2)'
_chemical_formula_sum            'C256 H334 N26 P8'
_chemical_formula_weight         4023.23
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   26.2082(9)
_cell_length_b                   21.2732(9)
_cell_length_c                   22.2484(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.906(3)
_cell_angle_gamma                90
_cell_volume                     12338.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11567
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0370
_cell_measurement_theta_min      3.3090
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73158
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.446
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  88.00   0.50   50.00    --    0.00  38.00  60.00  114
  2  ω     19.00  88.00   0.50   50.00    --    0.00  38.00 150.00  138
  3  ω    -15.00  11.00   0.50   50.00    --    0.00  38.00 150.00   52
  4  ω      3.00  87.00   0.50   50.00    --    0.00  19.00 -60.00  168
  5  ω    -30.00  -5.00   0.50   50.00    --    0.00 -57.00-180.00   50
  6  ω     81.00 107.00   0.50  100.00    --   95.20 -30.00  90.00   52
  7  ω     79.00 159.00   0.50  100.00    --   95.20  45.00-180.00  160
  8  ω      6.00 125.00   0.50  100.00    --   95.20 -77.00 -30.00  238
  9  ω     14.00  54.00   0.50  100.00    --   95.20 -61.00  30.00   80
 10  ω     29.00 114.00   0.50  100.00    --   95.20 -45.00  60.00  170
 11  ω     77.00 163.00   0.50  100.00    --   95.20  61.00-120.00  172
 12  ω     24.00  99.00   0.50  100.00    --   95.20 -61.00 -30.00  150
 13  ω    103.00 169.00   0.50  100.00    --   95.20  45.00 150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323350000
_diffrn_orient_matrix_UB_12      -0.0414543000
_diffrn_orient_matrix_UB_13      0.0383524000
_diffrn_orient_matrix_UB_21      -0.0494182000
_diffrn_orient_matrix_UB_22      0.0289652000
_diffrn_orient_matrix_UB_23      -0.0319283000
_diffrn_orient_matrix_UB_31      -0.0017362000
_diffrn_orient_matrix_UB_32      -0.0518376000
_diffrn_orient_matrix_UB_33      -0.0485215000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13212
_reflns_number_total             24449
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         24449
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C37, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H99A)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C100)=Sof(H10J)=
 Sof(H10K)=Sof(H10L)=1-FVAR(1)
 Sof(H99)=Sof(C101)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 Sof(H98C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C124(H124), C21(H21), C127(H127), C99(H99), C99(H99A), C112(H112), C89(H89),
 C103(H103), C33(H33), C24(H24), C62(H62), C36(H36), C86(H86), C48(H48),
 C59(H59), C45(H45), C115(H115)
5.b Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C12(H12M,H12N), C69(H69A,H69B), C77(H77A,H77B), C13(H13A,
 H13B), C50(H50A,H50B), C51(H51A,H51B), C78(H78A,H78B)
5.c Aromatic/amide H refined with riding coordinates:
 N11(H11), N5(H5), C6(H6), C71(H71), C119(H119), C121(H121), C74(H74),
 C93(H93), C7(H7), C75(H75), C72(H72), C16(H16), C95(H95), C120(H120), C9(H9),
 C10(H10), C17(H17), C94(H94), C18(H18), C81(H81), C83(H83), C40(H40), C29(H29),
  C30(H30), C41(H41), C82(H82), C56(H56), C42(H42), C109(H109), C54(H54),
 C28(H28), C108(H108), C55(H55), C107(H107)
5.d Idealised Me refined as rotating group:
 C123(H12A,H12B,H12C), C22(H22A,H22B,H22C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C104(H10A,H10B,H10C), C102(H10D,H10E,H10F), C20(H20A,H20B,H20C),
 C85(H85A,H85B,H85C), C113(H11A,H11B,H11C), C126(H12D,H12E,H12F), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C), C111(H11D,H11E,H11F), C125(H12G,H12H,H12I),
 C37(H37A,H37B,H37C), C87(H87A,H87B,H87C), C32(H32A,H32B,H32C), C35(H35A,H35B,
 H35C), C63(H63A,H63B,H63C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C34(H34A,
 H34B,H34C), C128(H12J,H12K,H12L), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C114(H11G,H11H,H11I), C116(H11J,H11K,H11L), C46(H46A,H46B,H46C), C60(H60A,H60B,
 H60C), C44(H44A,H44B,H44C), C101(H10G,H10H,H10I), C98(H98A,H98B,H98C),
 C97(H97A,H97B,H97C), C100(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   mixed
_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
P3 P 0.10657(3) 0.30331(4) 0.26216(3) 0.03043(18) Uani 1 1 d . . . . .
P1 P 0.59452(3) 0.28547(4) 0.58589(4) 0.03328(18) Uani 1 1 d . . . . .
P4 P 0.16850(3) 0.21077(4) 0.22370(4) 0.0422(2) Uani 1 1 d . . . . .
P2 P 0.66039(3) 0.19806(4) 0.64180(4) 0.0417(2) Uani 1 1 d . . . . .
N8 N 0.21354(9) 0.39697(11) 0.26071(10) 0.0305(6) Uani 1 1 d . . . . .
N7 N 0.25771(8) 0.32250(11) 0.21974(11) 0.0317(6) Uani 1 1 d . . . . .
N1 N 0.69178(9) 0.39003(11) 0.61848(11) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.56463(8) 0.09886(11) 0.63152(11) 0.0308(5) Uani 1 1 d . . . . .
N9 N 0.06767(8) 0.12107(11) 0.19992(11) 0.0306(6) Uani 1 1 d . . . . .
N10 N 0.00946(8) 0.19424(11) 0.21618(11) 0.0338(6) Uani 1 1 d . . . . .
N3 N 0.50397(9) 0.16521(12) 0.59466(11) 0.0339(6) Uani 1 1 d . . . . .
N11 N 0.10739(9) 0.29188(11) 0.33953(11) 0.0350(6) Uani 1 1 d . . . . .
H11 H 0.1268 0.2619 0.3544 0.042 Uiso 1 1 calc R . . . .
N2 N 0.74236(9) 0.31955(12) 0.66956(11) 0.0358(6) Uani 1 1 d . . . . .
N5 N 0.60172(10) 0.27601(12) 0.50956(11) 0.0392(6) Uani 1 1 d . . . . .
H5 H 0.6242 0.2487 0.5013 0.047 Uiso 1 1 calc R . . . .
C117 C 0.18475(10) 0.42659(13) 0.30427(13) 0.0286(6) Uani 1 1 d . . . . .
C67 C 0.21235(10) 0.33471(13) 0.24382(12) 0.0269(6) Uani 1 1 d . . . . .
C65 C 0.06159(10) 0.18291(14) 0.21864(12) 0.0292(6) Uani 1 1 d . . . . .
C105 C 0.27380(10) 0.26343(14) 0.19777(15) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.55596(11) 0.16017(14) 0.61166(12) 0.0296(6) Uani 1 1 d . . . . .
C66 C 0.17305(10) 0.29249(13) 0.24792(13) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.59342(10) 0.20429(13) 0.61011(13) 0.0292(6) Uani 1 1 d . . . . .
C79 C 0.11071(10) 0.08241(13) 0.22078(14) 0.0326(7) Uani 1 1 d . . . . .
C122 C 0.14446(11) 0.46704(13) 0.28344(14) 0.0334(7) Uani 1 1 d . . . . .
C118 C 0.20022(11) 0.41964(13) 0.36647(13) 0.0311(7) Uani 1 1 d . . . . .
C64 C 0.10145(10) 0.22233(13) 0.23534(13) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.69578(11) 0.32710(14) 0.63497(13) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.57645(11) 0.30607(14) 0.46095(13) 0.0344(7) Uani 1 1 d . . . . .
C70 C 0.08130(11) 0.32424(14) 0.38035(13) 0.0326(7) Uani 1 1 d . . . . .
C14 C 0.61155(10) 0.06521(13) 0.62577(14) 0.0316(7) Uani 1 1 d . . . . .
C38 C 0.75748(10) 0.26579(14) 0.70590(14) 0.0350(7) Uani 1 1 d . . . . .
C15 C 0.63643(11) 0.03814(15) 0.67843(14) 0.0368(7) Uani 1 1 d . . . . .
C52 C 0.66739(12) 0.41329(13) 0.56273(14) 0.0352(7) Uani 1 1 d . . . . .
C3 C 0.66014(11) 0.28143(13) 0.62074(13) 0.0305(6) Uani 1 1 d . . . . .
C96 C -0.04269(11) 0.26872(15) 0.26432(14) 0.0378(8) Uani 1 1 d . . . . .
C6 C 0.53429(12) 0.34553(14) 0.46625(14) 0.0384(7) Uani 1 1 d . . . . .
H6 H 0.5232 0.3530 0.5040 0.046 Uiso 1 1 calc R . . . .
C71 C 0.04721(11) 0.37266(14) 0.36310(14) 0.0370(7) Uani 1 1 d . . . . .
H71 H 0.0426 0.3855 0.3230 0.044 Uiso 1 1 calc R . . . .
C91 C -0.01282(10) 0.25549(15) 0.21692(14) 0.0349(7) Uani 1 1 d . . . . .
C124 C 0.24518(11) 0.37840(14) 0.39049(14) 0.0364(7) Uani 1 1 d . . . . .
H124 H 0.2655 0.3691 0.3570 0.044 Uiso 1 1 calc R . . . .
C19 C 0.62917(11) 0.05563(14) 0.56887(14) 0.0358(7) Uani 1 1 d . . . . .
C53 C 0.62261(13) 0.44894(15) 0.56371(14) 0.0419(8) Uani 1 1 d . . . . .
C8 C 0.52479(13) 0.36321(15) 0.35826(14) 0.0406(8) Uani 1 1 d . . . . .
C68 C -0.01886(11) 0.14373(14) 0.18212(15) 0.0405(8) Uani 1 1 d . . . . .
H68A H -0.0256 0.1543 0.1396 0.049 Uiso 1 1 calc R . . . .
H68B H -0.0511 0.1349 0.1983 0.049 Uiso 1 1 calc R . . . .
C119 C 0.17271(12) 0.45255(14) 0.40663(14) 0.0371(7) Uani 1 1 d . . . . .
H119 H 0.1812 0.4473 0.4480 0.045 Uiso 1 1 calc R . . . .
C12 C 0.51739(11) 0.06151(15) 0.62354(15) 0.0398(8) Uani 1 1 d . . . . .
H12M H 0.5136 0.0357 0.6588 0.048 Uiso 1 1 calc R . . . .
H12N H 0.5166 0.0347 0.5882 0.048 Uiso 1 1 calc R . . . .
C39 C 0.74528(12) 0.26453(16) 0.76577(15) 0.0399(8) Uani 1 1 d . . . . .
C121 C 0.11994(12) 0.49972(15) 0.32594(15) 0.0406(8) Uani 1 1 d . . . . .
H121 H 0.0936 0.5273 0.3128 0.049 Uiso 1 1 calc R . . . .
C69 C 0.01742(10) 0.08903(14) 0.19142(15) 0.0377(7) Uani 1 1 d . . . . .
H69A H 0.0111 0.0648 0.2268 0.045 Uiso 1 1 calc R . . . .
H69B H 0.0149 0.0616 0.1564 0.045 Uiso 1 1 calc R . . . .
C74 C 0.06054(12) 0.33600(16) 0.48328(15) 0.0426(8) Uani 1 1 d . . . . .
H74 H 0.0652 0.3237 0.5236 0.051 Uiso 1 1 calc R . . . .
C21 C 0.60192(12) 0.08189(15) 0.51033(14) 0.0388(8) Uani 1 1 d . . . . .
H21 H 0.5757 0.1115 0.5212 0.047 Uiso 1 1 calc R . . . .
C93 C -0.03038(11) 0.35703(16) 0.17350(16) 0.0447(8) Uani 1 1 d . . . . .
H93 H -0.0269 0.3866 0.1434 0.054 Uiso 1 1 calc R . . . .
C26 C 0.47630(11) 0.22147(15) 0.57728(15) 0.0386(8) Uani 1 1 d . . . . .
C7 C 0.50931(13) 0.37326(15) 0.41536(15) 0.0442(8) Uani 1 1 d . . . . .
H7 H 0.4814 0.3993 0.4194 0.053 Uiso 1 1 calc R . . . .
N6 N 0.47844(12) 0.41826(16) 0.26445(14) 0.0641(9) Uani 1 1 d . . . . .
C75 C 0.08814(11) 0.30726(15) 0.44176(14) 0.0372(7) Uani 1 1 d . . . . .
H75 H 0.1117 0.2761 0.4545 0.045 Uiso 1 1 calc R . . . .
C110 C 0.29175(11) 0.21661(15) 0.23936(16) 0.0408(8) Uani 1 1 d . . . . .
C72 C 0.02017(12) 0.40170(16) 0.40545(15) 0.0449(8) Uani 1 1 d . . . . .
H72 H -0.0022 0.4342 0.3932 0.054 Uiso 1 1 calc R . . . .
C80 C 0.13989(11) 0.05674(14) 0.17737(15) 0.0386(8) Uani 1 1 d . . . . .
C16 C 0.67951(12) 0.00134(15) 0.67224(16) 0.0441(8) Uani 1 1 d . . . . .
H16 H 0.6963 -0.0178 0.7063 0.053 Uiso 1 1 calc R . . . .
C95 C -0.06446(11) 0.32835(16) 0.26584(15) 0.0433(8) Uani 1 1 d . . . . .
H95 H -0.0837 0.3388 0.2973 0.052 Uiso 1 1 calc R . . . .
C127 C 0.12882(12) 0.47623(15) 0.21621(14) 0.0400(8) Uani 1 1 d . . . . .
H127 H 0.1430 0.4413 0.1945 0.048 Uiso 1 1 calc R . . . .
C120 C 0.13328(12) 0.49261(15) 0.38665(15) 0.0414(8) Uani 1 1 d . . . . .
H120 H 0.1158 0.5147 0.4143 0.050 Uiso 1 1 calc R . . . .
C77 C 0.29054(12) 0.37767(14) 0.22013(16) 0.0418(8) Uani 1 1 d . . . . .
H77A H 0.2998 0.3867 0.1799 0.050 Uiso 1 1 calc R . . . .
H77B H 0.3216 0.3719 0.2473 0.050 Uiso 1 1 calc R . . . .
C13 C 0.47619(11) 0.11158(15) 0.61554(15) 0.0412(8) Uani 1 1 d . . . . .
H13A H 0.4484 0.0990 0.5858 0.049 Uiso 1 1 calc R . . . .
H13B H 0.4624 0.1207 0.6534 0.049 Uiso 1 1 calc R . . . .
C106 C 0.27306(12) 0.25489(16) 0.13469(16) 0.0436(8) Uani 1 1 d . . . . .
C99 C -0.05294(12) 0.21981(16) 0.31122(16) 0.0443(8) Uani 1 1 d . . . . .
H99 H -0.0463 0.1793 0.2925 0.053 Uiso 0.639(19) 1 calc R . P A 1
H99A H -0.0311 0.1827 0.3086 0.053 Uiso 0.361(19) 1 calc R . P A 2
C73 C 0.02544(12) 0.38385(16) 0.46524(15) 0.0433(8) Uani 1 1 d . . . . .
C9 C 0.56649(12) 0.32415(15) 0.35263(14) 0.0420(8) Uani 1 1 d . . . . .
H9 H 0.5774 0.3170 0.3148 0.050 Uiso 1 1 calc R . . . .
C10 C 0.59165(12) 0.29607(15) 0.40290(14) 0.0407(8) Uani 1 1 d . . . . .
H10 H 0.6194 0.2698 0.3984 0.049 Uiso 1 1 calc R . . . .
C92 C -0.00785(11) 0.29803(15) 0.16986(14) 0.0379(7) Uani 1 1 d . . . . .
C31 C 0.45370(11) 0.22470(17) 0.51683(15) 0.0437(8) Uani 1 1 d . . . . .
C84 C 0.12112(12) 0.06794(15) 0.28278(15) 0.0396(8) Uani 1 1 d . . . . .
C112 C 0.29368(12) 0.22740(16) 0.30670(15) 0.0443(8) Uani 1 1 d . . . . .
H112 H 0.2656 0.2561 0.3135 0.053 Uiso 1 1 calc R . . . .
C17 C 0.69799(13) -0.00744(16) 0.61693(17) 0.0482(9) Uani 1 1 d . . . . .
H17 H 0.7271 -0.0318 0.6141 0.058 Uiso 1 1 calc R . . . .
C89 C 0.12881(12) 0.07035(16) 0.11078(15) 0.0439(8) Uani 1 1 d . . . . .
H89 H 0.1019 0.1024 0.1061 0.053 Uiso 1 1 calc R . . . .
C43 C 0.78487(12) 0.21768(16) 0.68152(16) 0.0427(8) Uani 1 1 d . . . . .
C94 C -0.05799(12) 0.37216(16) 0.22144(16) 0.0468(9) Uani 1 1 d . . . . .
H94 H -0.0722 0.4120 0.2237 0.056 Uiso 1 1 calc R . . . .
C18 C 0.67328(12) 0.01976(15) 0.56630(16) 0.0444(8) Uani 1 1 d . . . . .
H18 H 0.6863 0.0141 0.5293 0.053 Uiso 1 1 calc R . . . .
C103 C 0.01835(12) 0.28196(17) 0.11377(15) 0.0453(8) Uani 1 1 d . . . . .
H103 H 0.0349 0.2409 0.1207 0.054 Uiso 1 1 calc R . . . .
C33 C 0.45789(12) 0.17095(17) 0.47217(15) 0.0463(8) Uani 1 1 d . . . . .
H33 H 0.4810 0.1393 0.4921 0.056 Uiso 1 1 calc R . . . .
N12 N -0.02889(12) 0.43190(16) 0.54388(14) 0.0683(10) Uani 1 1 d . . . . .
C24 C 0.61764(13) 0.04753(16) 0.73947(15) 0.0467(8) Uani 1 1 d . . . . .
H24 H 0.5906 0.0795 0.7350 0.056 Uiso 1 1 calc R . . . .
C27 C 0.46801(12) 0.26724(16) 0.62007(16) 0.0431(8) Uani 1 1 d . . . . .
C81 C 0.18014(12) 0.01634(16) 0.19697(18) 0.0482(9) Uani 1 1 d . . . . .
H81 H 0.2000 -0.0009 0.1689 0.058 Uiso 1 1 calc R . . . .
C83 C 0.16202(13) 0.02648(16) 0.29962(17) 0.0484(9) Uani 1 1 d . . . . .
H83 H 0.1696 0.0157 0.3401 0.058 Uiso 1 1 calc R . . . .
C57 C 0.69178(14) 0.40504(16) 0.50982(15) 0.0465(9) Uani 1 1 d . . . . .
C40 C 0.76268(13) 0.21192(16) 0.80074(17) 0.0503(9) Uani 1 1 d . . . . .
H40 H 0.7554 0.2094 0.8407 0.060 Uiso 1 1 calc R . . . .
C123 C 0.22660(13) 0.31622(15) 0.41460(16) 0.0469(9) Uani 1 1 d . . . . .
H12A H 0.2045 0.3244 0.4456 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.2556 0.2919 0.4311 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.2080 0.2933 0.3823 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.41780(13) 0.32475(19) 0.54069(18) 0.0542(10) Uani 1 1 d . . . . .
H29 H 0.3989 0.3602 0.5281 0.065 Uiso 1 1 calc R . . . .
C50 C 0.77133(13) 0.37741(15) 0.67678(17) 0.0499(9) Uani 1 1 d . . . . .
H50A H 0.8023 0.3751 0.6564 0.060 Uiso 1 1 calc R . . . .
H50B H 0.7807 0.3867 0.7192 0.060 Uiso 1 1 calc R . . . .
C30 C 0.42461(12) 0.27799(18) 0.50006(17) 0.0516(9) Uani 1 1 d . . . . .
H30 H 0.4096 0.2818 0.4605 0.062 Uiso 1 1 calc R . . . .
C11 C 0.49910(13) 0.39336(17) 0.30619(16) 0.0484(9) Uani 1 1 d . . . . .
C51 C 0.73541(13) 0.42564(16) 0.64831(17) 0.0515(9) Uani 1 1 d . . . . .
H51A H 0.7241 0.4537 0.6786 0.062 Uiso 1 1 calc R . . . .
H51B H 0.7518 0.4503 0.6190 0.062 Uiso 1 1 calc R . . . .
C41 C 0.78964(13) 0.16509(17) 0.77749(19) 0.0560(10) Uani 1 1 d . . . . .
H41 H 0.8007 0.1311 0.8017 0.067 Uiso 1 1 calc R . . . .
C62 C 0.59861(13) 0.46079(17) 0.62170(16) 0.0492(9) Uani 1 1 d . . . . .
H62 H 0.6120 0.4289 0.6510 0.059 Uiso 1 1 calc R . . . .
C36 C 0.48551(13) 0.25919(18) 0.68691(15) 0.0488(8) Uani 1 1 d . U . . .
H36 H 0.5086 0.2228 0.6910 0.059 Uiso 1 1 calc R . . . .
C86 C 0.09043(13) 0.09317(16) 0.33119(15) 0.0449(8) Uani 1 1 d . . . . .
H86 H 0.0656 0.1235 0.3124 0.054 Uiso 1 1 calc R . . . .
C22 C 0.63829(14) 0.11767(16) 0.47378(15) 0.0513(9) Uani 1 1 d . . . . .
H22A H 0.6577 0.1472 0.4995 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.6189 0.1398 0.4415 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.6612 0.0886 0.4573 0.077 Uiso 1 1 calc GR . . . .
C78 C 0.25833(13) 0.42829(15) 0.24162(17) 0.0512(10) Uani 1 1 d . . . . .
H78A H 0.2767 0.4507 0.2751 0.061 Uiso 1 1 calc R . . . .
H78B H 0.2484 0.4579 0.2094 0.061 Uiso 1 1 calc R . . . .
C48 C 0.71455(14) 0.31456(17) 0.79233(17) 0.0533(10) Uani 1 1 d . . . . .
H48 H 0.7129 0.3505 0.7647 0.064 Uiso 1 1 calc R . . . .
C82 C 0.19085(13) 0.00168(16) 0.25702(19) 0.0534(10) Uani 1 1 d . . . . .
H82 H 0.2179 -0.0253 0.2691 0.064 Uiso 1 1 calc R . . . .
C56 C 0.66900(17) 0.4336(2) 0.45767(17) 0.0637(11) Uani 1 1 d . . . . .
H56 H 0.6839 0.4284 0.4218 0.076 Uiso 1 1 calc R . . . .
C76 C -0.00456(14) 0.41149(17) 0.50942(16) 0.0530(9) Uani 1 1 d . . . . .
C59 C 0.74112(13) 0.36824(18) 0.50836(16) 0.0530(10) Uani 1 1 d . . . . .
H59 H 0.7540 0.3581 0.5502 0.064 Uiso 1 1 calc R . . . .
C42 C 0.80080(12) 0.16728(17) 0.71852(18) 0.0533(10) Uani 1 1 d . . . . .
H42 H 0.8192 0.1347 0.7032 0.064 Uiso 1 1 calc R . . . .
C109 C 0.30861(12) 0.16064(17) 0.21606(19) 0.0551(10) Uani 1 1 d . . . . .
H109 H 0.3203 0.1286 0.2425 0.066 Uiso 1 1 calc R . . . .
C54 C 0.60223(15) 0.47697(16) 0.50958(17) 0.0562(10) Uani 1 1 d . . . . .
H54 H 0.5726 0.5012 0.5087 0.067 Uiso 1 1 calc R . . . .
C88 C 0.17535(13) 0.09632(18) 0.08329(17) 0.0573(10) Uani 1 1 d . . . . .
H88A H 0.1874 0.1334 0.1049 0.086 Uiso 1 1 calc GR . . . .
H88B H 0.1659 0.1067 0.0416 0.086 Uiso 1 1 calc GR . . . .
H88C H 0.2021 0.0653 0.0861 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.43883(13) 0.31992(17) 0.60061(17) 0.0516(9) Uani 1 1 d . . . . .
H28 H 0.4335 0.3518 0.6278 0.062 Uiso 1 1 calc R . . . .
C108 C 0.30847(13) 0.15147(19) 0.1547(2) 0.0618(11) Uani 1 1 d . . . . .
H108 H 0.3201 0.1136 0.1404 0.074 Uiso 1 1 calc R . . . .
C90 C 0.10847(14) 0.01191(18) 0.07595(17) 0.0593(10) Uani 1 1 d . . . . .
H90A H 0.1343 -0.0202 0.0792 0.089 Uiso 1 1 calc GR . . . .
H90B H 0.0999 0.0225 0.0342 0.089 Uiso 1 1 calc GR . . . .
H90C H 0.0784 -0.0032 0.0926 0.089 Uiso 1 1 calc GR . . . .
C55 C 0.62613(18) 0.46871(18) 0.45722(18) 0.0643(11) Uani 1 1 d . . . . .
H55 H 0.6124 0.4876 0.4215 0.077 Uiso 1 1 calc R . . . .
C45 C 0.79866(14) 0.22088(19) 0.61717(18) 0.0579(10) Uani 1 1 d . . . . .
H45 H 0.7726 0.2468 0.5941 0.069 Uiso 1 1 calc R . . . .
C104 C -0.02120(14) 0.2755(2) 0.05844(16) 0.0599(11) Uani 1 1 d . . . . .
H10A H -0.0459 0.2439 0.0661 0.090 Uiso 1 1 calc GR . . . .
H10B H -0.0042 0.2636 0.0240 0.090 Uiso 1 1 calc GR . . . .
H10C H -0.0384 0.3150 0.0506 0.090 Uiso 1 1 calc GR . . . .
C115 C 0.25165(14) 0.30426(19) 0.09045(16) 0.0564(10) Uani 1 1 d . . . . .
H115 H 0.2427 0.3412 0.1135 0.068 Uiso 1 1 calc R . . . .
C107 C 0.29116(13) 0.19804(19) 0.11447(18) 0.0554(10) Uani 1 1 d . . . . .
H107 H 0.2916 0.1913 0.0732 0.067 Uiso 1 1 calc R . . . .
C102 C 0.05988(14) 0.3290(2) 0.10114(17) 0.0629(11) Uani 1 1 d . . . . .
H10D H 0.0447 0.3696 0.0933 0.094 Uiso 1 1 calc GR . . . .
H10E H 0.0760 0.3155 0.0665 0.094 Uiso 1 1 calc GR . . . .
H10F H 0.0850 0.3315 0.1356 0.094 Uiso 1 1 calc GR . . . .
C20 C 0.57493(14) 0.03038(18) 0.47282(16) 0.0596(10) Uani 1 1 d . . . . .
H20A H 0.5999 0.0022 0.4591 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.5549 0.0485 0.4386 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.5528 0.0076 0.4969 0.089 Uiso 1 1 calc GR . . . .
C85 C 0.12575(14) 0.12787(18) 0.38031(16) 0.0588(10) Uani 1 1 d . . . . .
H85A H 0.1479 0.0981 0.4024 0.088 Uiso 1 1 calc GR . . . .
H85B H 0.1052 0.1489 0.4075 0.088 Uiso 1 1 calc GR . . . .
H85C H 0.1461 0.1582 0.3616 0.088 Uiso 1 1 calc GR . . . .
C113 C 0.34378(13) 0.25963(19) 0.33109(17) 0.0582(10) Uani 1 1 d . . . . .
H11A H 0.3722 0.2326 0.3253 0.087 Uiso 1 1 calc GR . . . .
H11B H 0.3432 0.2681 0.3734 0.087 Uiso 1 1 calc GR . . . .
H11C H 0.3473 0.2984 0.3098 0.087 Uiso 1 1 calc GR . . . .
C126 C 0.07098(13) 0.47600(19) 0.20100(17) 0.0584(10) Uani 1 1 d . . . . .
H12D H 0.0571 0.4376 0.2151 0.088 Uiso 1 1 calc GR . . . .
H12E H 0.0629 0.4792 0.1580 0.088 Uiso 1 1 calc GR . . . .
H12F H 0.0564 0.5111 0.2203 0.088 Uiso 1 1 calc GR . . . .
C58 C 0.73150(15) 0.30651(19) 0.47442(19) 0.0686(12) Uani 1 1 d . . . . .
H58A H 0.7076 0.2815 0.4941 0.103 Uiso 1 1 calc GR . . . .
H58B H 0.7632 0.2840 0.4742 0.103 Uiso 1 1 calc GR . . . .
H58C H 0.7176 0.3150 0.4336 0.103 Uiso 1 1 calc GR . . . .
C61 C 0.54013(14) 0.45484(17) 0.61465(18) 0.0602(10) Uani 1 1 d . . . . .
H61A H 0.5258 0.4845 0.5851 0.090 Uiso 1 1 calc GR . . . .
H61B H 0.5273 0.4633 0.6527 0.090 Uiso 1 1 calc GR . . . .
H61C H 0.5306 0.4130 0.6017 0.090 Uiso 1 1 calc GR . . . .
C111 C 0.28606(15) 0.16782(18) 0.34257(18) 0.0620(10) Uani 1 1 d . . . . .
H11D H 0.2556 0.1466 0.3255 0.093 Uiso 1 1 calc GR . . . .
H11E H 0.2826 0.1786 0.3838 0.093 Uiso 1 1 calc GR . . . .
H11F H 0.3152 0.1407 0.3410 0.093 Uiso 1 1 calc GR . . . .
C125 C 0.28017(14) 0.41035(17) 0.44031(17) 0.0630(11) Uani 1 1 d . . . . .
H12G H 0.2906 0.4506 0.4264 0.094 Uiso 1 1 calc GR . . . .
H12H H 0.3099 0.3847 0.4506 0.094 Uiso 1 1 calc GR . . . .
H12I H 0.2621 0.4158 0.4753 0.094 Uiso 1 1 calc GR . . . .
C37 C 0.51524(15) 0.31570(19) 0.71458(17) 0.0662(11) Uani 1 1 d . U . . .
H37A H 0.5434 0.3249 0.6916 0.099 Uiso 1 1 calc GR . . . .
H37B H 0.5281 0.3063 0.7555 0.099 Uiso 1 1 calc GR . . . .
H37C H 0.4929 0.3515 0.7140 0.099 Uiso 1 1 calc GR . . . .
C87 C 0.06068(15) 0.04113(18) 0.36011(17) 0.0632(11) Uani 1 1 d . . . . .
H87A H 0.0397 0.0189 0.3292 0.095 Uiso 1 1 calc GR . . . .
H87B H 0.0393 0.0595 0.3880 0.095 Uiso 1 1 calc GR . . . .
H87C H 0.0844 0.0124 0.3812 0.095 Uiso 1 1 calc GR . . . .
C32 C 0.40533(13) 0.13955(19) 0.45633(18) 0.0639(11) Uani 1 1 d . . . . .
H32A H 0.3932 0.1230 0.4924 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.4086 0.1060 0.4281 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.3813 0.1701 0.4386 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.43954(15) 0.2443(2) 0.72137(18) 0.0696(12) Uani 1 1 d . . . . .
H35A H 0.4160 0.2789 0.7178 0.104 Uiso 1 1 calc GR . . . .
H35B H 0.4511 0.2374 0.7632 0.104 Uiso 1 1 calc GR . . . .
H35C H 0.4227 0.2072 0.7048 0.104 Uiso 1 1 calc GR . . . .
C63 C 0.61602(15) 0.5253(2) 0.64730(19) 0.0722(13) Uani 1 1 d . . . . .
H63A H 0.6528 0.5269 0.6525 0.108 Uiso 1 1 calc GR . . . .
H63B H 0.6030 0.5315 0.6856 0.108 Uiso 1 1 calc GR . . . .
H63C H 0.6031 0.5577 0.6198 0.108 Uiso 1 1 calc GR . . . .
C23 C 0.59429(15) -0.01230(18) 0.76265(18) 0.0664(12) Uani 1 1 d . . . . .
H23A H 0.5659 -0.0253 0.7347 0.100 Uiso 1 1 calc GR . . . .
H23B H 0.5826 -0.0043 0.8014 0.100 Uiso 1 1 calc GR . . . .
H23C H 0.6197 -0.0449 0.7664 0.100 Uiso 1 1 calc GR . . . .
C25 C 0.66097(15) 0.0727(2) 0.78567(17) 0.0687(12) Uani 1 1 d . . . . .
H25A H 0.6847 0.0394 0.7972 0.103 Uiso 1 1 calc GR . . . .
H25B H 0.6465 0.0881 0.8207 0.103 Uiso 1 1 calc GR . . . .
H25C H 0.6786 0.1063 0.7677 0.103 Uiso 1 1 calc GR . . . .
C34 C 0.48077(15) 0.1920(2) 0.41493(17) 0.0675(12) Uani 1 1 d . . . . .
H34A H 0.4609 0.2262 0.3967 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.4802 0.1576 0.3870 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.5155 0.2055 0.4252 0.101 Uiso 1 1 calc GR . . . .
C128 C 0.15145(16) 0.53730(18) 0.19430(17) 0.0682(12) Uani 1 1 d . . . . .
H12J H 0.1387 0.5722 0.2157 0.102 Uiso 1 1 calc GR . . . .
H12K H 0.1417 0.5422 0.1518 0.102 Uiso 1 1 calc GR . . . .
H12L H 0.1882 0.5359 0.2017 0.102 Uiso 1 1 calc GR . . . .
C47 C 0.73763(18) 0.3379(2) 0.8538(2) 0.0807(13) Uani 1 1 d . . . . .
H47A H 0.7364 0.3048 0.8831 0.121 Uiso 1 1 calc GR . . . .
H47B H 0.7184 0.3733 0.8658 0.121 Uiso 1 1 calc GR . . . .
H47C H 0.7726 0.3501 0.8515 0.121 Uiso 1 1 calc GR . . . .
C49 C 0.65939(15) 0.2912(2) 0.7953(2) 0.0850(15) Uani 1 1 d . . . . .
H49A H 0.6434 0.2841 0.7552 0.127 Uiso 1 1 calc GR . . . .
H49B H 0.6403 0.3223 0.8149 0.127 Uiso 1 1 calc GR . . . .
H49C H 0.6600 0.2527 0.8179 0.127 Uiso 1 1 calc GR . . . .
C114 C 0.20257(16) 0.2799(2) 0.05438(19) 0.0789(13) Uani 1 1 d . . . . .
H11G H 0.2101 0.2422 0.0334 0.118 Uiso 1 1 calc GR . . . .
H11H H 0.1896 0.3112 0.0257 0.118 Uiso 1 1 calc GR . . . .
H11I H 0.1773 0.2711 0.0815 0.118 Uiso 1 1 calc GR . . . .
C116 C 0.29164(19) 0.3243(2) 0.0483(2) 0.0917(16) Uani 1 1 d . . . . .
H11J H 0.3225 0.3374 0.0721 0.137 Uiso 1 1 calc GR . . . .
H11K H 0.2783 0.3586 0.0234 0.137 Uiso 1 1 calc GR . . . .
H11L H 0.2991 0.2895 0.0232 0.137 Uiso 1 1 calc GR . . . .
C46 C 0.84991(14) 0.2534(2) 0.6151(2) 0.0811(14) Uani 1 1 d . . . . .
H46A H 0.8484 0.2948 0.6320 0.122 Uiso 1 1 calc GR . . . .
H46B H 0.8575 0.2565 0.5739 0.122 Uiso 1 1 calc GR . . . .
H46C H 0.8763 0.2295 0.6379 0.122 Uiso 1 1 calc GR . . . .
C60 C 0.78288(18) 0.4062(2) 0.4808(2) 0.0985(17) Uani 1 1 d . . . . .
H60A H 0.7729 0.4127 0.4385 0.148 Uiso 1 1 calc GR . . . .
H60B H 0.8147 0.3834 0.4859 0.148 Uiso 1 1 calc GR . . . .
H60C H 0.7871 0.4461 0.5008 0.148 Uiso 1 1 calc GR . . . .
C44 C 0.79895(19) 0.1566(2) 0.5859(2) 0.0983(17) Uani 1 1 d . . . . .
H44A H 0.8281 0.1328 0.6027 0.147 Uiso 1 1 calc GR . . . .
H44B H 0.8008 0.1624 0.5434 0.147 Uiso 1 1 calc GR . . . .
H44C H 0.7681 0.1342 0.5920 0.147 Uiso 1 1 calc GR . . . .
C101 C -0.1093(4) 0.2164(6) 0.3256(6) 0.065(3) Uani 0.639(19) 1 d . U P A 1
H10G H -0.1177 0.2537 0.3468 0.098 Uiso 0.639(19) 1 calc GR . P A 1
H10H H -0.1139 0.1802 0.3503 0.098 Uiso 0.639(19) 1 calc GR . P A 1
H10I H -0.1315 0.2131 0.2885 0.098 Uiso 0.639(19) 1 calc GR . P A 1
C98 C -0.0169(4) 0.2219(4) 0.3680(3) 0.059(3) Uani 0.639(19) 1 d . . P A 1
H98A H 0.0177 0.2168 0.3582 0.088 Uiso 0.639(19) 1 calc GR . P A 1
H98B H -0.0252 0.1885 0.3944 0.088 Uiso 0.639(19) 1 calc GR . P A 1
H98C H -0.0202 0.2616 0.3877 0.088 Uiso 0.639(19) 1 calc GR . P A 1
H2 H 0.6898(14) 0.1697(18) 0.5929(17) 0.092(13) Uiso 1 1 d . . . . .
H4 H 0.193(2) 0.175(3) 0.284(3) 0.18(2) Uiso 1 1 d . . . . .
C97 C -0.0447(8) 0.2511(11) 0.3766(6) 0.082(7) Uani 0.361(19) 1 d . . P A 2
H97A H -0.0104 0.2672 0.3836 0.123 Uiso 0.361(19) 1 calc GR . P A 2
H97B H -0.0501 0.2201 0.4067 0.123 Uiso 0.361(19) 1 calc GR . P A 2
H97C H -0.0687 0.2849 0.3789 0.123 Uiso 0.361(19) 1 calc GR . P A 2
C100 C -0.1082(9) 0.2035(12) 0.3001(9) 0.064(6) Uani 0.361(19) 1 d . U P A 2
H10J H -0.1285 0.2407 0.3031 0.096 Uiso 0.361(19) 1 calc GR . P A 2
H10K H -0.1166 0.1734 0.3297 0.096 Uiso 0.361(19) 1 calc GR . P A 2
H10L H -0.1151 0.1857 0.2604 0.096 Uiso 0.361(19) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 N11 1.736(3) . ?
P3 C66 1.817(3) . ?
P3 C64 1.823(3) . ?
P1 N5 1.740(3) . ?
P1 C1 1.810(3) . ?
P1 C3 1.814(3) . ?
P4 C66 1.820(3) . ?
P4 C64 1.819(3) . ?
P4 H4 1.62(6) . ?
P2 C1 1.828(3) . ?
P2 C3 1.834(3) . ?
P2 H2 1.52(4) . ?
N8 C117 1.434(3) . ?
N8 C67 1.376(3) . ?
N8 C78 1.451(3) . ?
N7 C67 1.378(3) . ?
N7 C105 1.428(3) . ?
N7 C77 1.455(3) . ?
N1 C4 1.389(4) . ?
N1 C52 1.425(4) . ?
N1 C51 1.471(4) . ?
N4 C2 1.388(3) . ?
N4 C14 1.440(3) . ?
N4 C12 1.466(3) . ?
N9 C65 1.394(3) . ?
N9 C79 1.434(3) . ?
N9 C69 1.478(3) . ?
N10 C65 1.383(3) . ?
N10 C91 1.429(4) . ?
N10 C68 1.471(4) . ?
N3 C2 1.380(3) . ?
N3 C26 1.432(4) . ?
N3 C13 1.455(4) . ?
N11 H11 0.8600 . ?
N11 C70 1.376(3) . ?
N2 C4 1.384(4) . ?
N2 C38 1.433(4) . ?
N2 C50 1.446(4) . ?
N5 H5 0.8600 . ?
N5 C5 1.367(4) . ?
C117 C122 1.403(4) . ?
C117 C118 1.409(4) . ?
C67 C66 1.377(4) . ?
C65 C64 1.361(4) . ?
C105 C110 1.407(4) . ?
C105 C106 1.413(4) . ?
C2 C1 1.361(4) . ?
C79 C80 1.403(4) . ?
C79 C84 1.412(4) . ?
C122 C121 1.384(4) . ?
C122 C127 1.522(4) . ?
C118 C124 1.521(4) . ?
C118 C119 1.393(4) . ?
C4 C3 1.362(4) . ?
C5 C6 1.402(4) . ?
C5 C10 1.406(4) . ?
C70 C71 1.391(4) . ?
C70 C75 1.407(4) . ?
C14 C15 1.404(4) . ?
C14 C19 1.406(4) . ?
C38 C39 1.402(4) . ?
C38 C43 1.392(4) . ?
C15 C16 1.392(4) . ?
C15 C24 1.505(4) . ?
C52 C53 1.399(4) . ?
C52 C57 1.407(4) . ?
C96 C91 1.405(4) . ?
C96 C95 1.393(4) . ?
C96 C99 1.517(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.382(4) . ?
C91 C92 1.400(4) . ?
C124 H124 0.9800 . ?
C124 C123 1.526(4) . ?
C124 C125 1.524(4) . ?
C19 C21 1.525(4) . ?
C19 C18 1.391(4) . ?
C53 C62 1.514(4) . ?
C53 C54 1.400(4) . ?
C8 C7 1.389(4) . ?
C8 C9 1.389(4) . ?
C8 C11 1.430(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.503(4) . ?
C119 H119 0.9300 . ?
C119 C120 1.378(4) . ?
C12 H12M 0.9700 . ?
C12 H12N 0.9700 . ?
C12 C13 1.514(4) . ?
C39 C40 1.412(4) . ?
C39 C48 1.493(5) . ?
C121 H121 0.9300 . ?
C121 C120 1.368(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C74 H74 0.9300 . ?
C74 C75 1.374(4) . ?
C74 C73 1.403(4) . ?
C21 H21 0.9800 . ?
C21 C22 1.519(4) . ?
C21 C20 1.509(4) . ?
C93 H93 0.9300 . ?
C93 C92 1.393(4) . ?
C93 C94 1.387(4) . ?
C26 C31 1.414(4) . ?
C26 C27 1.394(4) . ?
C7 H7 0.9300 . ?
N6 C11 1.154(4) . ?
C75 H75 0.9300 . ?
C110 C112 1.512(5) . ?
C110 C109 1.389(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.377(4) . ?
C80 C89 1.508(4) . ?
C80 C81 1.395(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C95 H95 0.9300 . ?
C95 C94 1.381(4) . ?
C127 H127 0.9800 . ?
C127 C126 1.519(4) . ?
C127 C128 1.529(4) . ?
C120 H120 0.9300 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.478(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C106 C115 1.508(5) . ?
C106 C107 1.391(4) . ?
C99 H99 0.9800 . ?
C99 H99A 0.9800 . ?
C99 C101 1.546(11) . ?
C99 C98 1.497(7) . ?
C99 C97 1.594(16) . ?
C99 C100 1.48(2) . ?
C73 C76 1.445(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9300 . ?
C92 C103 1.524(4) . ?
C31 C33 1.526(5) . ?
C31 C30 1.395(5) . ?
C84 C83 1.409(4) . ?
C84 C86 1.508(4) . ?
C112 H112 0.9800 . ?
C112 C113 1.530(4) . ?
C112 C111 1.522(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C89 H89 0.9800 . ?
C89 C88 1.523(4) . ?
C89 C90 1.531(4) . ?
C43 C42 1.390(5) . ?
C43 C45 1.514(5) . ?
C94 H94 0.9300 . ?
C18 H18 0.9300 . ?
C103 H103 0.9800 . ?
C103 C104 1.532(4) . ?
C103 C102 1.526(5) . ?
C33 H33 0.9800 . ?
C33 C32 1.539(4) . ?
C33 C34 1.529(5) . ?
N12 C76 1.133(4) . ?
C24 H24 0.9800 . ?
C24 C23 1.525(5) . ?
C24 C25 1.547(5) . ?
C27 C36 1.520(4) . ?
C27 C28 1.400(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.373(5) . ?
C83 H83 0.9300 . ?
C83 C82 1.377(5) . ?
C57 C56 1.389(5) . ?
C57 C59 1.515(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(5) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.368(5) . ?
C29 C28 1.393(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.489(4) . ?
C30 H30 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.374(5) . ?
C62 H62 0.9800 . ?
C62 C61 1.530(5) . ?
C62 C63 1.537(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.527(5) . ?
C36 C35 1.526(5) . ?
C86 H86 0.9800 . ?
C86 C85 1.545(4) . ?
C86 C87 1.533(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C48 H48 0.9800 . ?
C48 C47 1.521(5) . ?
C48 C49 1.537(5) . ?
C82 H82 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.348(5) . ?
C59 H59 0.9800 . ?
C59 C58 1.523(5) . ?
C59 C60 1.538(5) . ?
C42 H42 0.9300 . ?
C109 H109 0.9300 . ?
C109 C108 1.378(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(5) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C28 H28 0.9300 . ?
C108 H108 0.9300 . ?
C108 C107 1.381(5) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C55 H55 0.9300 . ?
C45 H45 0.9800 . ?
C45 C46 1.516(5) . ?
C45 C44 1.535(6) . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C115 H115 0.9800 . ?
C115 C114 1.534(5) . ?
C115 C116 1.536(5) . ?
C107 H107 0.9300 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C126 H12D 0.9600 . ?
C126 H12E 0.9600 . ?
C126 H12F 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C116 H11J 0.9600 . ?
C116 H11K 0.9600 . ?
C116 H11L 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C100 H10J 0.9600 . ?
C100 H10K 0.9600 . ?
C100 H10L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 P3 C66 103.92(12) . . ?
N11 P3 C64 100.67(13) . . ?
C66 P3 C64 82.12(12) . . ?
N5 P1 C1 100.77(13) . . ?
N5 P1 C3 102.62(13) . . ?
C1 P1 C3 82.59(13) . . ?
C66 P4 H4 102(2) . . ?
C64 P4 C66 82.15(13) . . ?
C64 P4 H4 105(2) . . ?
C1 P2 C3 81.56(13) . . ?
C1 P2 H2 106.9(14) . . ?
C3 P2 H2 100.9(15) . . ?
C117 N8 C78 119.6(2) . . ?
C67 N8 C117 127.5(2) . . ?
C67 N8 C78 111.0(2) . . ?
C67 N7 C105 126.6(2) . . ?
C67 N7 C77 112.3(2) . . ?
C105 N7 C77 121.1(2) . . ?
C4 N1 C52 125.4(2) . . ?
C4 N1 C51 110.1(3) . . ?
C52 N1 C51 118.2(2) . . ?
C2 N4 C14 123.5(2) . . ?
C2 N4 C12 111.2(2) . . ?
C14 N4 C12 116.0(2) . . ?
C65 N9 C79 123.7(2) . . ?
C65 N9 C69 110.2(2) . . ?
C79 N9 C69 116.0(2) . . ?
C65 N10 C91 124.2(2) . . ?
C65 N10 C68 109.7(2) . . ?
C91 N10 C68 119.1(2) . . ?
C2 N3 C26 126.7(2) . . ?
C2 N3 C13 111.3(2) . . ?
C26 N3 C13 119.1(2) . . ?
P3 N11 H11 115.6 . . ?
C70 N11 P3 128.9(2) . . ?
C70 N11 H11 115.6 . . ?
C4 N2 C38 125.7(2) . . ?
C4 N2 C50 112.7(2) . . ?
C38 N2 C50 120.3(2) . . ?
P1 N5 H5 115.6 . . ?
C5 N5 P1 128.7(2) . . ?
C5 N5 H5 115.6 . . ?
C122 C117 N8 118.5(3) . . ?
C122 C117 C118 121.3(3) . . ?
C118 C117 N8 120.0(3) . . ?
N8 C67 N7 106.9(2) . . ?
N8 C67 C66 127.3(2) . . ?
C66 C67 N7 125.7(3) . . ?
N10 C65 N9 107.2(2) . . ?
C64 C65 N9 123.7(3) . . ?
C64 C65 N10 129.1(3) . . ?
C110 C105 N7 119.2(3) . . ?
C110 C105 C106 122.1(3) . . ?
C106 C105 N7 118.6(3) . . ?
N3 C2 N4 106.5(2) . . ?
C1 C2 N4 124.1(3) . . ?
C1 C2 N3 129.3(3) . . ?
P3 C66 P4 97.92(13) . . ?
C67 C66 P3 131.8(2) . . ?
C67 C66 P4 129.1(2) . . ?
P1 C1 P2 98.05(14) . . ?
C2 C1 P1 134.3(2) . . ?
C2 C1 P2 127.3(2) . . ?
C80 C79 N9 117.8(3) . . ?
C80 C79 C84 121.6(3) . . ?
C84 C79 N9 120.5(3) . . ?
C117 C122 C127 121.4(3) . . ?
C121 C122 C117 118.0(3) . . ?
C121 C122 C127 120.6(3) . . ?
C117 C118 C124 122.7(3) . . ?
C119 C118 C117 117.5(3) . . ?
C119 C118 C124 119.9(3) . . ?
P4 C64 P3 97.74(13) . . ?
C65 C64 P3 134.4(2) . . ?
C65 C64 P4 127.1(2) . . ?
N2 C4 N1 107.3(2) . . ?
C3 C4 N1 126.5(3) . . ?
C3 C4 N2 126.2(3) . . ?
N5 C5 C6 122.4(3) . . ?
N5 C5 C10 119.7(3) . . ?
C6 C5 C10 117.9(3) . . ?
N11 C70 C71 122.5(3) . . ?
N11 C70 C75 119.4(3) . . ?
C71 C70 C75 118.2(3) . . ?
C15 C14 N4 117.2(3) . . ?
C15 C14 C19 121.6(3) . . ?
C19 C14 N4 121.0(3) . . ?
C39 C38 N2 118.3(3) . . ?
C43 C38 N2 119.4(3) . . ?
C43 C38 C39 122.3(3) . . ?
C14 C15 C24 122.1(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C24 120.5(3) . . ?
C53 C52 N1 118.5(3) . . ?
C53 C52 C57 122.3(3) . . ?
C57 C52 N1 118.9(3) . . ?
P1 C3 P2 97.66(14) . . ?
C4 C3 P1 131.5(2) . . ?
C4 C3 P2 130.2(2) . . ?
C91 C96 C99 122.0(3) . . ?
C95 C96 C91 117.5(3) . . ?
C95 C96 C99 120.4(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C96 C91 N10 116.8(3) . . ?
C92 C91 N10 120.8(3) . . ?
C92 C91 C96 122.2(3) . . ?
C118 C124 H124 108.1 . . ?
C118 C124 C123 111.1(2) . . ?
C118 C124 C125 112.6(3) . . ?
C123 C124 H124 108.1 . . ?
C125 C124 H124 108.1 . . ?
C125 C124 C123 108.7(3) . . ?
C14 C19 C21 123.2(3) . . ?
C18 C19 C14 117.9(3) . . ?
C18 C19 C21 118.9(3) . . ?
C52 C53 C62 121.8(3) . . ?
C54 C53 C52 117.6(3) . . ?
C54 C53 C62 120.5(3) . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 C11 120.9(3) . . ?
C9 C8 C11 120.3(3) . . ?
N10 C68 H68A 111.3 . . ?
N10 C68 H68B 111.3 . . ?
N10 C68 C69 102.5(2) . . ?
H68A C68 H68B 109.2 . . ?
C69 C68 H68A 111.3 . . ?
C69 C68 H68B 111.3 . . ?
C118 C119 H119 119.2 . . ?
C120 C119 C118 121.6(3) . . ?
C120 C119 H119 119.2 . . ?
N4 C12 H12M 111.3 . . ?
N4 C12 H12N 111.3 . . ?
N4 C12 C13 102.5(2) . . ?
H12M C12 H12N 109.2 . . ?
C13 C12 H12M 111.3 . . ?
C13 C12 H12N 111.3 . . ?
C38 C39 C40 116.5(3) . . ?
C38 C39 C48 123.2(3) . . ?
C40 C39 C48 120.3(3) . . ?
C122 C121 H121 119.0 . . ?
C120 C121 C122 122.0(3) . . ?
C120 C121 H121 119.0 . . ?
N9 C69 C68 101.7(2) . . ?
N9 C69 H69A 111.4 . . ?
N9 C69 H69B 111.4 . . ?
C68 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
H69A C69 H69B 109.3 . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.4(3) . . ?
C73 C74 H74 119.8 . . ?
C19 C21 H21 107.7 . . ?
C22 C21 C19 112.1(3) . . ?
C22 C21 H21 107.7 . . ?
C20 C21 C19 111.0(3) . . ?
C20 C21 H21 107.7 . . ?
C20 C21 C22 110.6(3) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C94 C93 C92 120.8(3) . . ?
C31 C26 N3 116.6(3) . . ?
C27 C26 N3 120.6(3) . . ?
C27 C26 C31 122.4(3) . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C70 C75 H75 119.5 . . ?
C74 C75 C70 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C105 C110 C112 121.3(3) . . ?
C109 C110 C105 117.3(3) . . ?
C109 C110 C112 121.4(3) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.9(3) . . ?
C73 C72 H72 119.1 . . ?
C79 C80 C89 122.6(3) . . ?
C81 C80 C79 118.2(3) . . ?
C81 C80 C89 119.2(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C96 C95 H95 119.5 . . ?
C94 C95 C96 121.1(3) . . ?
C94 C95 H95 119.5 . . ?
C122 C127 H127 108.0 . . ?
C122 C127 C128 110.4(3) . . ?
C126 C127 C122 112.4(3) . . ?
C126 C127 H127 108.0 . . ?
C126 C127 C128 110.1(3) . . ?
C128 C127 H127 108.0 . . ?
C119 C120 H120 120.2 . . ?
C121 C120 C119 119.6(3) . . ?
C121 C120 H120 120.2 . . ?
N7 C77 H77A 111.1 . . ?
N7 C77 H77B 111.1 . . ?
N7 C77 C78 103.4(2) . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 H77A 111.1 . . ?
C78 C77 H77B 111.1 . . ?
N3 C13 C12 102.4(2) . . ?
N3 C13 H13A 111.3 . . ?
N3 C13 H13B 111.3 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C105 C106 C115 121.7(3) . . ?
C107 C106 C105 117.6(3) . . ?
C107 C106 C115 120.7(3) . . ?
C96 C99 H99 105.1 . . ?
C96 C99 H99A 111.5 . . ?
C96 C99 C101 114.5(5) . . ?
C96 C99 C97 108.9(7) . . ?
C101 C99 H99 105.1 . . ?
C98 C99 C96 114.8(4) . . ?
C98 C99 H99 105.1 . . ?
C98 C99 C101 111.2(5) . . ?
C97 C99 H99A 111.5 . . ?
C100 C99 C96 106.6(8) . . ?
C100 C99 H99A 111.5 . . ?
C100 C99 C97 106.7(8) . . ?
C74 C73 C76 119.2(3) . . ?
C72 C73 C74 118.3(3) . . ?
C72 C73 C76 122.5(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C91 C92 C103 123.5(3) . . ?
C93 C92 C91 117.8(3) . . ?
C93 C92 C103 118.6(3) . . ?
C26 C31 C33 122.1(3) . . ?
C30 C31 C26 117.2(3) . . ?
C30 C31 C33 120.6(3) . . ?
C79 C84 C86 123.8(3) . . ?
C83 C84 C79 117.5(3) . . ?
C83 C84 C86 118.7(3) . . ?
C110 C112 H112 107.3 . . ?
C110 C112 C113 111.1(3) . . ?
C110 C112 C111 113.6(3) . . ?
C113 C112 H112 107.3 . . ?
C111 C112 H112 107.3 . . ?
C111 C112 C113 110.0(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C80 C89 H89 107.6 . . ?
C80 C89 C88 112.5(3) . . ?
C80 C89 C90 111.3(3) . . ?
C88 C89 H89 107.6 . . ?
C88 C89 C90 110.0(3) . . ?
C90 C89 H89 107.6 . . ?
C38 C43 C45 121.2(3) . . ?
C42 C43 C38 118.2(3) . . ?
C42 C43 C45 120.6(3) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.4(3) . . ?
C95 C94 H94 119.8 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C92 C103 H103 107.5 . . ?
C92 C103 C104 110.7(3) . . ?
C92 C103 C102 113.2(3) . . ?
C104 C103 H103 107.5 . . ?
C102 C103 H103 107.5 . . ?
C102 C103 C104 110.3(3) . . ?
C31 C33 H33 107.6 . . ?
C31 C33 C32 110.6(3) . . ?
C31 C33 C34 112.5(3) . . ?
C32 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C32 110.8(3) . . ?
C15 C24 H24 107.5 . . ?
C15 C24 C23 112.0(3) . . ?
C15 C24 C25 111.1(3) . . ?
C23 C24 H24 107.5 . . ?
C23 C24 C25 110.9(3) . . ?
C25 C24 H24 107.5 . . ?
C26 C27 C36 122.5(3) . . ?
C26 C27 C28 117.8(3) . . ?
C28 C27 C36 119.5(3) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 121.1(3) . . ?
C82 C81 H81 119.5 . . ?
C84 C83 H83 119.6 . . ?
C82 C83 C84 120.9(3) . . ?
C82 C83 H83 119.6 . . ?
C52 C57 C59 123.0(3) . . ?
C56 C57 C52 116.8(4) . . ?
C56 C57 C59 120.2(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
N2 C50 H50A 111.0 . . ?
N2 C50 H50B 111.0 . . ?
N2 C50 C51 103.7(3) . . ?
H50A C50 H50B 109.0 . . ?
C51 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
N6 C11 C8 179.3(4) . . ?
N1 C51 C50 105.4(3) . . ?
N1 C51 H51A 110.7 . . ?
N1 C51 H51B 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
C53 C62 H62 107.4 . . ?
C53 C62 C61 113.5(3) . . ?
C53 C62 C63 109.3(3) . . ?
C61 C62 H62 107.4 . . ?
C61 C62 C63 111.6(3) . . ?
C63 C62 H62 107.4 . . ?
C27 C36 H36 107.5 . . ?
C27 C36 C37 113.3(3) . . ?
C27 C36 C35 109.9(3) . . ?
C37 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
C35 C36 C37 110.9(3) . . ?
C84 C86 H86 108.1 . . ?
C84 C86 C85 110.5(3) . . ?
C84 C86 C87 112.0(3) . . ?
C85 C86 H86 108.1 . . ?
C87 C86 H86 108.1 . . ?
C87 C86 C85 110.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C78 C77 105.5(2) . . ?
N8 C78 H78A 110.7 . . ?
N8 C78 H78B 110.7 . . ?
C77 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
C39 C48 H48 107.4 . . ?
C39 C48 C47 114.0(3) . . ?
C39 C48 C49 109.6(3) . . ?
C47 C48 H48 107.4 . . ?
C47 C48 C49 110.8(3) . . ?
C49 C48 H48 107.4 . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.8(3) . . ?
C83 C82 H82 119.6 . . ?
C57 C56 H56 118.8 . . ?
C55 C56 C57 122.3(4) . . ?
C55 C56 H56 118.8 . . ?
N12 C76 C73 178.3(4) . . ?
C57 C59 H59 107.7 . . ?
C57 C59 C58 111.0(3) . . ?
C57 C59 C60 112.4(3) . . ?
C58 C59 H59 107.7 . . ?
C58 C59 C60 110.1(3) . . ?
C60 C59 H59 107.7 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.6 . . ?
C110 C109 H109 119.3 . . ?
C108 C109 C110 121.5(4) . . ?
C108 C109 H109 119.3 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C109 C108 H108 119.7 . . ?
C109 C108 C107 120.6(3) . . ?
C107 C108 H108 119.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C56 C55 C54 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C43 C45 H45 107.4 . . ?
C43 C45 C46 110.4(3) . . ?
C43 C45 C44 113.7(4) . . ?
C46 C45 H45 107.4 . . ?
C46 C45 C44 110.3(3) . . ?
C44 C45 H45 107.4 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C106 C115 H115 108.1 . . ?
C106 C115 C114 110.0(3) . . ?
C106 C115 C116 111.1(3) . . ?
C114 C115 H115 108.1 . . ?
C114 C115 C116 111.3(3) . . ?
C116 C115 H115 108.1 . . ?
C106 C107 H107 119.5 . . ?
C108 C107 C106 120.9(4) . . ?
C108 C107 H107 119.5 . . ?
C103 C102 H10D 109.5 . . ?
C103 C102 H10E 109.5 . . ?
C103 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C127 C126 H12D 109.5 . . ?
C127 C126 H12E 109.5 . . ?
C127 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C112 C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
C112 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C115 C114 H11G 109.5 . . ?
C115 C114 H11H 109.5 . . ?
C115 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C97 H97A 109.5 . . ?
C99 C97 H97B 109.5 . . ?
C99 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C100 H10J 109.5 . . ?
C99 C100 H10K 109.5 . . ?
C99 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 826.1 125.2 ?
2 0.000 0.500 0.000 826.1 125.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.107
_oxdiff_exptl_absorpt_empirical_full_min 0.721
