# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_TBATPHAP
_database_code_depnum_ccdc_archive 'CCDC 1992245'
loop_
_audit_author_name
_audit_author_address
'Krittanun Deekamwong'
;Tokyo Institute of Technology
Thailand
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;


_vrf_RINTA01_ALERT_3_B           
;
PROBLEM: The value of Rint is greater than 0.18 .... Rint given   0.200
RESPONSE: Data quality is not good enough. This data set is the best among several measurements.
;

_vrf_PLAT020_ALERT_3_B           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.200 Report
RESPONSE: This data set is the best among several measurements, but data quality is not good enough.
;

_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O11 Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O12 Check
RESPONSE: These oxygen atom corresponding to two water molecules. Because data quality is not good enough, we can not assign these protons.
;

_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor       O9       --H9B      .     Please Check
RESPONSE: Because data quality is not good enough, we can not model these hydrogen bonding from this water molecule.
;

_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact  O11      ..O12      .       2.72 Ang.
                                             x,y,z  =      1_555 Check
         Short Inter D...A Contact  O11      ..N1B      .       2.80 Ang.
                                             x,y,z  =      1_555 Check
         Short Inter D...A Contact  O12      ..N23A     .       2.83 Ang.
                                             x,y,-1+z  =   1_554 Check
RESPONSE: They are possible contact distances
;

_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: At low angle, reflections are missing due to the beamstop
;


_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3


_chemical_name_common            ?
_chemical_name_systematic        TBATPHAP
_chemical_formula_moiety         
'2(C22 H12 N9), 1.983(C16 H36 N), 11.894(H2 O), 2.106(O), 0.277(C H2)'
_chemical_formula_sum            'C76 H119.79 N20 O14'
_chemical_formula_weight         1537.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H12N9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.7617(8)
_cell_length_b                   21.4672(9)
_cell_length_c                   20.4528(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.527(4)
_cell_angle_gamma                90
_cell_volume                     8237.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18855
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.2550
_cell_measurement_theta_min      2.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3311
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2004
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00 180.00  360
  4  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00 240.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003884000
_diffrn_orient_matrix_UB_12      -0.0330232000
_diffrn_orient_matrix_UB_13      -0.0011317000
_diffrn_orient_matrix_UB_21      0.0153721000
_diffrn_orient_matrix_UB_22      -0.0011156000
_diffrn_orient_matrix_UB_23      0.0317930000
_diffrn_orient_matrix_UB_31      -0.0345413000
_diffrn_orient_matrix_UB_32      -0.0001153000
_diffrn_orient_matrix_UB_33      0.0138029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8166
_reflns_number_total             18933
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         18933
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.2122
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+0.6230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2239
_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,H) groups
2. Restrained distances
 C3-H3F
 0.97 with sigma of 0.02
 C3-H3E
 0.97 with sigma of 0.02
 H3F-H3E
 1.57 with sigma of 0.04
3. Rigid bond restraints
 C18E, C17E, C16E, C15E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17E, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18E \\sim C17E \\sim C16E \\sim C15E: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C3 \\sim C17E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O15) = Uanis(O10)
5. Rigid body (RIGU) restrains
 C18E, C17E, C16E, C15E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17E, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C3)=Sof(H3E)=Sof(H3F)=1-FVAR(1)
 Sof(C17E)=Sof(H17D)=Sof(H17E)=FVAR(1)
 Sof(O15)=1-FVAR(2)
 Sof(O10)=Sof(H10E)=Sof(H10F)=FVAR(2)
7.a Free rotating group:
 O5(H5C,H5D), O2(H2C,H2D), O1(H1A,H1B), O4(H4A,H4B), O6(H6C,H6D), O14(H14C,
 H14D), O13(H13G,H13H), O3(H3C,H3D), O9(H9A,H9B), O7(H7A,H7B), O8(H8A,H8B),
 O10(H10E,H10F)
7.b Secondary CH2 refined with riding coordinates:
 C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C6C(H6CA,H6CB), C7C(H7CA,
 H7CB), C8C(H8CA,H8CB), C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B),
 C14C(H14A,H14B), C15C(H15A,H15B), C16C(H16A,H16B), C2D(H2DA,H2DB), C3D(H3DA,
 H3DB), C4D(H4DA,H4DB), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C8D(H8DA,H8DB),
 C10D(H10C,H10D), C11D(H11C,H11D), C12D(H12C,H12D), C15E(H15C,H15D), C16E(H16C,
 H16D), C17E(H17D,H17E)
7.c Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C21B(H21B), C22B(H22B), C24B(H24B),
 C25B(H25B), C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A),
 C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A)
7.d Idealised Me refined as rotating group:
 C5C(H5CA,H5CB,H5CC), C9C(H9CA,H9CB,H9CC), C13C(H13A,H13B,H13C), C17C(H17A,
 H17B,H17C), C5D(H5DA,H5DB,H5DC), C9D(H9DA,H9DB,H9DC), C13D(H13D,H13E,H13F),
 C18E(H18A,H18B,H18C)
;
_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
N1B N 0.26050(16) 0.42199(15) 0.26741(16) 0.0326(8) Uani 1 1 d . . . A 2
C2B C 0.2895(2) 0.42474(18) 0.20781(19) 0.0330(10) Uani 1 1 d . . . A 2
H2B H 0.258779 0.425067 0.171837 0.040 Uiso 1 1 calc R U . A 2
C3B C 0.36150(19) 0.42710(17) 0.19629(17) 0.0267(9) Uani 1 1 d . . . A 2
H3B H 0.378370 0.428662 0.153710 0.032 Uiso 1 1 calc R U . A 2
C4B C 0.40878(18) 0.42713(16) 0.24889(17) 0.0227(8) Uani 1 1 d . . . A 2
C5B C 0.37945(18) 0.42530(16) 0.31128(17) 0.0249(8) Uani 1 1 d . . . A 2
H5B H 0.408909 0.425640 0.348095 0.030 Uiso 1 1 calc R U . A 2
C6B C 0.3068(2) 0.42301(17) 0.31792(18) 0.0300(9) Uani 1 1 d . . . A 2
H6B H 0.288439 0.422093 0.359996 0.036 Uiso 1 1 calc R U . A 2
C7B C 0.48709(18) 0.42802(15) 0.23975(16) 0.0210(8) Uani 1 1 d . . . A 2
N8B N 0.50880(15) 0.43235(13) 0.17738(14) 0.0239(7) Uani 1 1 d . . . A 2
C9B C 0.58041(18) 0.43204(15) 0.16836(17) 0.0213(8) Uani 1 1 d . . . A 2
N10B N 0.60680(15) 0.43503(13) 0.10714(13) 0.0238(7) Uani 1 1 d . . . A 2
C11B C 0.67869(19) 0.43578(16) 0.10375(17) 0.0227(8) Uani 1 1 d . . . A 2
N12B N 0.72719(15) 0.43244(13) 0.15206(13) 0.0234(7) Uani 1 1 d . . . A 2
C13B C 0.70029(18) 0.42789(15) 0.21366(17) 0.0212(8) Uani 1 1 d . . . A 2
N14B N 0.74512(14) 0.42220(13) 0.26564(13) 0.0214(7) Uani 1 1 d . . . A 2
C15B C 0.71318(19) 0.41816(15) 0.32376(17) 0.0220(8) Uani 1 1 d . . . A 2
N16B N 0.64337(15) 0.41895(13) 0.33797(13) 0.0235(7) Uani 1 1 d . . . A 2
C17B C 0.59863(18) 0.42365(15) 0.28595(16) 0.0210(8) Uani 1 1 d . . . A 2
N18B N 0.52703(14) 0.42388(13) 0.29474(13) 0.0206(7) Uani 1 1 d . . . A 2
C19B C 0.62646(19) 0.42809(15) 0.22250(16) 0.0214(8) Uani 1 1 d . . . A 2
C20B C 0.70850(19) 0.44024(16) 0.03602(16) 0.0236(8) Uani 1 1 d . . . A 2
C21B C 0.6648(2) 0.44172(17) -0.01846(17) 0.0274(9) Uani 1 1 d . . . A 2
H21B H 0.615612 0.439030 -0.014149 0.033 Uiso 1 1 calc R U . A 2
C22B C 0.6951(2) 0.44729(18) -0.07983(18) 0.0320(10) Uani 1 1 d . . . A 2
H22B H 0.664749 0.447620 -0.116069 0.038 Uiso 1 1 calc R U . A 2
N23B N 0.76484(17) 0.45217(15) -0.09001(15) 0.0332(8) Uani 1 1 d . . . A 2
C24B C 0.8065(2) 0.45057(18) -0.03646(18) 0.0336(10) Uani 1 1 d . . . A 2
H24B H 0.855519 0.453585 -0.041964 0.040 Uiso 1 1 calc R U . A 2
C25B C 0.78104(19) 0.44469(18) 0.02643(17) 0.0298(9) Uani 1 1 d . . . A 2
H25B H 0.812429 0.443756 0.061882 0.036 Uiso 1 1 calc R U . A 2
C26B C 0.76231(18) 0.41022(16) 0.38091(16) 0.0219(8) Uani 1 1 d . . . A 2
C27B C 0.73804(19) 0.39018(17) 0.44114(17) 0.0262(9) Uani 1 1 d . . . A 2
H27B H 0.689622 0.383675 0.447662 0.031 Uiso 1 1 calc R U . A 2
C28B C 0.7864(2) 0.37993(18) 0.49149(18) 0.0325(10) Uani 1 1 d . . . A 2
H28B H 0.769156 0.365889 0.531361 0.039 Uiso 1 1 calc R U . A 2
N29B N 0.85689(16) 0.38923(14) 0.48576(14) 0.0287(8) Uani 1 1 d . . . A 2
C30B C 0.87932(19) 0.41061(17) 0.42816(17) 0.0269(9) Uani 1 1 d . . . A 2
H30B H 0.927698 0.418736 0.423501 0.032 Uiso 1 1 calc R U . A 2
C31B C 0.83465(18) 0.42141(16) 0.37482(17) 0.0228(8) Uani 1 1 d . . . A 2
H31B H 0.853040 0.435945 0.335599 0.027 Uiso 1 1 calc R U . A 2
N1A N 0.69142(15) 0.42130(14) 0.66342(15) 0.0266(7) Uani 1 1 d . . . B 2
C2A C 0.66429(19) 0.41227(17) 0.72304(18) 0.0285(9) Uani 1 1 d . . . B 2
H2A H 0.695837 0.406394 0.757837 0.034 Uiso 1 1 calc R U . B 2
C3A C 0.59252(18) 0.41120(16) 0.73567(17) 0.0229(8) Uani 1 1 d . . . B 2
H3A H 0.576652 0.405130 0.778142 0.028 Uiso 1 1 calc R U . B 2
C4A C 0.54328(17) 0.41925(15) 0.68451(16) 0.0184(8) Uani 1 1 d . . . B 2
C5A C 0.57125(18) 0.43025(16) 0.62293(17) 0.0229(8) Uani 1 1 d . . . B 2
H5A H 0.540909 0.437024 0.587420 0.028 Uiso 1 1 calc R U . B 2
C6A C 0.64414(18) 0.43109(16) 0.61454(18) 0.0240(8) Uani 1 1 d . . . B 2
H6A H 0.661559 0.438839 0.572904 0.029 Uiso 1 1 calc R U . B 2
C7A C 0.46562(17) 0.41710(15) 0.69504(16) 0.0188(8) Uani 1 1 d . . . B 2
N8A N 0.44443(14) 0.41441(13) 0.75762(13) 0.0203(7) Uani 1 1 d . . . B 2
C9A C 0.37319(18) 0.41372(15) 0.76716(16) 0.0195(8) Uani 1 1 d . . . B 2
N10A N 0.34631(15) 0.40894(13) 0.82820(13) 0.0222(7) Uani 1 1 d . . . B 2
C11A C 0.27489(18) 0.40960(15) 0.83191(16) 0.0200(8) Uani 1 1 d . . . B 2
N12A N 0.22610(14) 0.41390(13) 0.78375(13) 0.0214(7) Uani 1 1 d . . . B 2
C13A C 0.25260(18) 0.41883(15) 0.72309(16) 0.0197(8) Uani 1 1 d . . . B 2
N14A N 0.20768(15) 0.42521(13) 0.67078(13) 0.0224(7) Uani 1 1 d . . . B 2
C15A C 0.23894(18) 0.42754(15) 0.61192(16) 0.0206(8) Uani 1 1 d . . . B 2
N16A N 0.30878(14) 0.42401(13) 0.59738(13) 0.0214(7) Uani 1 1 d . . . B 2
C17A C 0.35349(18) 0.41962(15) 0.64943(16) 0.0199(8) Uani 1 1 d . . . B 2
N18A N 0.42493(14) 0.41774(13) 0.64006(13) 0.0208(7) Uani 1 1 d . . . B 2
C19A C 0.32625(17) 0.41746(15) 0.71327(16) 0.0185(8) Uani 1 1 d . . . B 2
C20A C 0.24553(18) 0.40394(16) 0.89915(16) 0.0220(8) Uani 1 1 d . . . B 2
C21A C 0.2901(2) 0.40374(16) 0.95373(17) 0.0255(9) Uani 1 1 d . . . B 2
H21A H 0.339291 0.406821 0.949297 0.031 Uiso 1 1 calc R U . B 2
C22A C 0.2595(2) 0.39880(17) 1.01520(18) 0.0316(9) Uani 1 1 d . . . B 2
H22A H 0.289649 0.399430 1.051526 0.038 Uiso 1 1 calc R U . B 2
N23A N 0.18967(17) 0.39322(15) 1.02546(15) 0.0334(8) Uani 1 1 d . . . B 2
C24A C 0.1475(2) 0.39394(18) 0.97242(19) 0.0345(10) Uani 1 1 d . . . B 2
H24A H 0.098564 0.390850 0.978285 0.041 Uiso 1 1 calc R U . B 2
C25A C 0.1728(2) 0.39905(17) 0.90905(18) 0.0287(9) Uani 1 1 d . . . B 2
H25A H 0.141284 0.399183 0.873682 0.034 Uiso 1 1 calc R U . B 2
C26A C 0.18857(18) 0.43749(16) 0.55566(16) 0.0219(8) Uani 1 1 d . . . B 2
C27A C 0.21254(19) 0.45783(16) 0.49484(17) 0.0254(9) Uani 1 1 d . . . B 2
H27A H 0.261016 0.462874 0.487352 0.031 Uiso 1 1 calc R U . B 2
C28A C 0.1634(2) 0.47032(17) 0.44606(17) 0.0290(9) Uani 1 1 d . . . B 2
H28A H 0.180336 0.483960 0.405930 0.035 Uiso 1 1 calc R U . B 2
N29A N 0.09287(16) 0.46404(14) 0.45283(14) 0.0283(7) Uani 1 1 d . . . B 2
C30A C 0.0706(2) 0.44340(17) 0.51085(18) 0.0282(9) Uani 1 1 d . . . B 2
H30A H 0.021908 0.437740 0.516423 0.034 Uiso 1 1 calc R U . B 2
C31A C 0.11527(18) 0.42992(16) 0.56306(17) 0.0231(8) Uani 1 1 d . . . B 2
H31A H 0.096742 0.416030 0.602476 0.028 Uiso 1 1 calc R U . B 2
N1C N 0.44518(15) 0.24067(13) 0.99515(14) 0.0257(7) Uani 1 1 d . . . C 1
C2C C 0.50877(19) 0.21266(16) 1.03195(18) 0.0285(9) Uani 1 1 d . . . C 1
H2CA H 0.491517 0.192887 1.071400 0.034 Uiso 1 1 calc R U . C 1
H2CB H 0.529590 0.180418 1.004937 0.034 Uiso 1 1 calc R U . C 1
C3C C 0.56685(19) 0.25859(17) 1.05085(19) 0.0322(9) Uani 1 1 d . . . C 1
H3CA H 0.546597 0.292062 1.076562 0.039 Uiso 1 1 calc R U . C 1
H3CB H 0.587177 0.276589 1.011719 0.039 Uiso 1 1 calc R U . C 1
C4C C 0.6250(2) 0.22603(18) 1.09030(19) 0.0334(10) Uani 1 1 d . . . C 1
H4CA H 0.603361 0.204972 1.127104 0.040 Uiso 1 1 calc R U . C 1
H4CB H 0.647017 0.194571 1.063097 0.040 Uiso 1 1 calc R U . C 1
C5C C 0.6824(2) 0.2700(2) 1.1157(2) 0.0481(12) Uani 1 1 d . . . C 1
H5CA H 0.702661 0.292368 1.079795 0.072 Uiso 1 1 calc R U . C 1
H5CB H 0.719010 0.246342 1.137521 0.072 Uiso 1 1 calc R U . C 1
H5CC H 0.661796 0.298882 1.145957 0.072 Uiso 1 1 calc R U . C 1
C6C C 0.4054(2) 0.28773(17) 1.03670(18) 0.0315(9) Uani 1 1 d . . . C 1
H6CA H 0.366169 0.304204 1.010771 0.038 Uiso 1 1 calc R U . C 1
H6CB H 0.437433 0.322106 1.046153 0.038 Uiso 1 1 calc R U . C 1
C7C C 0.3752(2) 0.26406(18) 1.10190(18) 0.0318(9) Uani 1 1 d . . . C 1
H7CA H 0.331368 0.286476 1.110352 0.038 Uiso 1 1 calc R U . C 1
H7CB H 0.362885 0.220466 1.096546 0.038 Uiso 1 1 calc R U . C 1
C8C C 0.4227(2) 0.2699(2) 1.16155(18) 0.0385(10) Uani 1 1 d . . . C 1
H8CA H 0.443635 0.311192 1.162674 0.046 Uiso 1 1 calc R U . C 1
H8CB H 0.461088 0.239802 1.158810 0.046 Uiso 1 1 calc R U . C 1
C9C C 0.3813(2) 0.25895(19) 1.22419(18) 0.0399(11) Uani 1 1 d . . . C 1
H9CA H 0.361497 0.217701 1.223695 0.060 Uiso 1 1 calc R U . C 1
H9CB H 0.343438 0.288917 1.227185 0.060 Uiso 1 1 calc R U . C 1
H9CC H 0.412705 0.263339 1.261195 0.060 Uiso 1 1 calc R U . C 1
C10C C 0.39545(19) 0.18681(17) 0.97762(18) 0.0303(9) Uani 1 1 d . . . C 1
H10A H 0.418043 0.162901 0.943321 0.036 Uiso 1 1 calc R U . C 1
H10B H 0.392625 0.159922 1.015626 0.036 Uiso 1 1 calc R U . C 1
C11C C 0.3196(2) 0.20076(19) 0.95523(18) 0.0351(10) Uani 1 1 d . . . C 1
H11A H 0.293362 0.161805 0.955186 0.042 Uiso 1 1 calc R U . C 1
H11B H 0.298002 0.227349 0.987908 0.042 Uiso 1 1 calc R U . C 1
C12C C 0.3080(2) 0.2313(2) 0.8890(2) 0.0394(10) Uani 1 1 d . . . C 1
H12A H 0.337458 0.210667 0.856819 0.047 Uiso 1 1 calc R U . C 1
H12B H 0.322830 0.274576 0.891375 0.047 Uiso 1 1 calc R U . C 1
C13C C 0.2300(2) 0.2283(2) 0.8668(2) 0.0510(12) Uani 1 1 d . . . C 1
H13A H 0.225360 0.245858 0.823853 0.076 Uiso 1 1 calc R U . C 1
H13B H 0.201154 0.251422 0.896778 0.076 Uiso 1 1 calc R U . C 1
H13C H 0.214642 0.185640 0.865994 0.076 Uiso 1 1 calc R U . C 1
C14C C 0.4709(2) 0.27549(17) 0.93490(17) 0.0301(9) Uani 1 1 d . . . C 1
H14A H 0.429746 0.292713 0.912314 0.036 Uiso 1 1 calc R U . C 1
H14B H 0.500287 0.310176 0.949282 0.036 Uiso 1 1 calc R U . C 1
C15C C 0.5134(2) 0.23713(17) 0.88631(18) 0.0320(9) Uani 1 1 d . . . C 1
H15A H 0.552331 0.216215 0.908790 0.038 Uiso 1 1 calc R U . C 1
H15B H 0.482892 0.205639 0.866688 0.038 Uiso 1 1 calc R U . C 1
C16C C 0.5427(2) 0.27930(17) 0.83349(18) 0.0334(10) Uani 1 1 d . . . C 1
H16A H 0.575048 0.309195 0.853337 0.040 Uiso 1 1 calc R U . C 1
H16B H 0.503656 0.302327 0.813558 0.040 Uiso 1 1 calc R U . C 1
C17C C 0.5818(2) 0.24355(18) 0.78074(18) 0.0395(11) Uani 1 1 d . . . C 1
H17A H 0.600675 0.272304 0.749389 0.059 Uiso 1 1 calc R U . C 1
H17B H 0.549327 0.215530 0.759233 0.059 Uiso 1 1 calc R U . C 1
H17C H 0.620124 0.220232 0.800245 0.059 Uiso 1 1 calc R U . C 1
N1D N -0.04958(16) 0.26440(15) 0.27342(15) 0.0337(8) Uani 1 1 d . . . D 1
C2D C -0.1079(2) 0.22137(18) 0.29742(19) 0.0357(10) Uani 1 1 d . . . D 1
H2DA H -0.130373 0.201998 0.259651 0.043 Uiso 1 1 calc R U . D 1
H2DB H -0.085868 0.188471 0.323053 0.043 Uiso 1 1 calc R U . D 1
C3D C -0.1657(2) 0.25114(19) 0.3383(2) 0.0421(11) Uani 1 1 d . . . D 1
H3DA H -0.189586 0.283373 0.313105 0.051 Uiso 1 1 calc R U . D 1
H3DB H -0.144541 0.270290 0.376793 0.051 Uiso 1 1 calc R U . D 1
C4D C -0.2195(2) 0.2018(2) 0.3588(2) 0.0544(13) Uani 1 1 d . . . D 1
H4DA H -0.245299 0.187547 0.320335 0.065 Uiso 1 1 calc R U . D 1
H4DB H -0.193938 0.166448 0.376951 0.065 Uiso 1 1 calc R U . D 1
C5D C -0.2726(2) 0.2248(2) 0.4087(2) 0.0520(13) Uani 1 1 d . . . D 1
H5DA H -0.299431 0.258842 0.390540 0.078 Uiso 1 1 calc R U . D 1
H5DB H -0.247507 0.238689 0.447184 0.078 Uiso 1 1 calc R U . D 1
H5DC H -0.304344 0.191584 0.420013 0.078 Uiso 1 1 calc R U . D 1
C6D C -0.0154(2) 0.29901(17) 0.33018(18) 0.0321(9) Uani 1 1 d . . . D 1
H6DA H -0.051276 0.325307 0.349949 0.039 Uiso 1 1 calc R U . D 1
H6DB H 0.021297 0.326156 0.312998 0.039 Uiso 1 1 calc R U . D 1
C7D C 0.0179(2) 0.25871(18) 0.38355(19) 0.0354(10) Uani 1 1 d . . . D 1
H7DA H -0.016287 0.227778 0.397813 0.042 Uiso 1 1 calc R U . D 1
H7DB H 0.059111 0.237066 0.366454 0.042 Uiso 1 1 calc R U . D 1
C8D C 0.0403(2) 0.2991(2) 0.4412(2) 0.0444(11) Uani 1 1 d . . . D 1
H8DA H 0.073067 0.330859 0.425965 0.053 Uiso 1 1 calc R U . D 1
H8DB H -0.001375 0.320088 0.458168 0.053 Uiso 1 1 calc R U . D 1
C9D C 0.0758(2) 0.2628(2) 0.4960(2) 0.0540(13) Uani 1 1 d . . . D 1
H9DA H 0.116982 0.241644 0.479512 0.081 Uiso 1 1 calc R U . D 1
H9DB H 0.042835 0.232837 0.512999 0.081 Uiso 1 1 calc R U . D 1
H9DC H 0.090067 0.290916 0.530186 0.081 Uiso 1 1 calc R U . D 1
C10D C 0.0053(2) 0.22342(19) 0.2406(2) 0.0406(11) Uani 1 1 d . . . D 1
H10C H -0.017550 0.202199 0.204126 0.049 Uiso 1 1 calc R U . D 1
H10D H 0.020725 0.191844 0.271532 0.049 Uiso 1 1 calc R U . D 1
C11D C 0.0706(2) 0.25720(19) 0.21554(19) 0.0379(10) Uani 1 1 d . . . D 1
H11C H 0.056221 0.288567 0.183914 0.045 Uiso 1 1 calc R U . D 1
H11D H 0.094770 0.277953 0.251535 0.045 Uiso 1 1 calc R U . D 1
C12D C 0.1206(2) 0.2111(2) 0.1838(2) 0.0519(13) Uani 1 1 d . . . D 1
H12C H 0.095177 0.189005 0.149436 0.062 Uiso 1 1 calc R U . D 1
H12D H 0.135850 0.180726 0.216169 0.062 Uiso 1 1 calc R U . D 1
C13D C 0.1865(2) 0.2424(2) 0.1547(2) 0.0519(12) Uani 1 1 d . . . D 1
H13D H 0.171980 0.270227 0.120355 0.078 Uiso 1 1 calc R U . D 1
H13E H 0.217642 0.211151 0.137351 0.078 Uiso 1 1 calc R U . D 1
H13F H 0.211103 0.265427 0.188225 0.078 Uiso 1 1 calc R U . D 1
O5 O 0.01291(14) 0.46140(16) 0.33504(14) 0.0482(8) Uani 1 1 d G . . . .
H5C H 0.047317 0.454176 0.309360 0.072 Uiso 1 1 d G U . . .
H5D H 0.026885 0.492045 0.358037 0.072 Uiso 1 1 d G U . . .
O12 O 0.08254(18) 0.39908(17) 0.12204(16) 0.0743(11) Uani 1 1 d . . . . .
O2 O 0.51227(16) 0.43966(13) 0.89360(14) 0.0447(8) Uani 1 1 d G . . . .
H2C H 0.513911 0.479107 0.889999 0.067 Uiso 1 1 d G U . . .
H2D H 0.485168 0.424802 0.863976 0.067 Uiso 1 1 d G U . . .
O1 O 0.39875(14) 0.47536(14) 0.49319(14) 0.0407(7) Uani 1 1 d G . . . .
H1A H 0.379911 0.454126 0.523514 0.061 Uiso 1 1 d G U . . .
H1B H 0.439621 0.459193 0.488195 0.061 Uiso 1 1 d G U . . .
O4 O 0.47213(18) 0.57553(13) 0.55116(14) 0.0473(8) Uani 1 1 d G . . . .
H4A H 0.473604 0.574669 0.592625 0.071 Uiso 1 1 d G U . . .
H4B H 0.445215 0.546588 0.537085 0.071 Uiso 1 1 d G U . . .
O6 O -0.06834(15) 0.54260(15) 0.26542(15) 0.0487(8) Uani 1 1 d G . . . .
H6C H -0.105711 0.557490 0.282713 0.073 Uiso 1 1 d G U . . .
H6D H -0.052463 0.568241 0.237379 0.073 Uiso 1 1 d G U . . .
O11 O 0.11219(15) 0.42248(17) 0.25024(16) 0.0685(11) Uani 1 1 d . . . . .
O14 O -0.0181(3) 0.4804(3) 0.0685(2) 0.1238(18) Uani 1 1 d G . . E 1
H14C H -0.025820 0.492183 0.107597 0.186 Uiso 1 1 d G U . E 1
H14D H -0.022109 0.441035 0.066147 0.186 Uiso 1 1 d G U . E 1
O13 O -0.11622(19) 0.4524(2) 0.1712(2) 0.0777(11) Uani 1 1 d G . . . .
H13G H -0.106836 0.473490 0.205373 0.116 Uiso 1 1 d G U . . .
H13H H -0.161408 0.449629 0.170477 0.116 Uiso 1 1 d G U . . .
O3 O 0.85946(15) 0.45342(13) -0.19590(14) 0.0431(7) Uani 1 1 d G . . . .
H3C H 0.824164 0.454022 -0.170056 0.065 Uiso 1 1 d G U . . .
H3D H 0.863140 0.490883 -0.208983 0.065 Uiso 1 1 d G U . . .
O9 O 0.46786(17) 0.42758(17) 1.02523(15) 0.0591(9) Uani 1 1 d G . . . .
H9A H 0.505347 0.428481 1.048789 0.089 Uiso 1 1 d G U . . .
H9B H 0.432069 0.437344 1.048352 0.089 Uiso 1 1 d G U . . .
O7 O 0.95045(15) 0.36914(17) -0.39845(14) 0.0513(8) Uani 1 1 d G . . . .
H7A H 0.922148 0.383318 -0.369883 0.077 Uiso 1 1 d G U . . .
H7B H 0.929929 0.376985 -0.434792 0.077 Uiso 1 1 d G U . . .
O8 O 0.83684(16) 0.38737(18) -0.31163(14) 0.0572(9) Uani 1 1 d G . . . .
H8A H 0.843136 0.404301 -0.274440 0.086 Uiso 1 1 d G U . . .
H8B H 0.792947 0.393129 -0.320292 0.086 Uiso 1 1 d G U . . .
O10 O 0.99459(16) 0.41060(17) -0.15730(17) 0.0493(10) Uani 0.894(4) 1 d G . P F
1
H10E H 0.991395 0.423072 -0.117991 0.074 Uiso 0.894(4) 1 d G U P F 1
H10F H 0.955633 0.421848 -0.175214 0.074 Uiso 0.894(4) 1 d G U P F 1
C15E C -0.0791(2) 0.3136(2) 0.2271(2) 0.0472(12) Uani 1 1 d . U . D 1
H15C H -0.113796 0.338232 0.250690 0.057 Uiso 1 1 calc R U . D 1
H15D H -0.040464 0.341200 0.215194 0.057 Uiso 1 1 calc R U . D 1
C16E C -0.1142(3) 0.2901(3) 0.1648(2) 0.0747(17) Uani 1 1 d . U . D 1
H16C H -0.124219 0.246081 0.170317 0.090 Uiso 1 1 calc R U . D 1
H16D H -0.159670 0.311171 0.159732 0.090 Uiso 1 1 calc R U . D 1
C17E C -0.0769(6) 0.2973(5) 0.1071(4) 0.065(3) Uani 0.723(16) 1 d . U P D 1
H17D H -0.037667 0.267880 0.106749 0.078 Uiso 0.723(16) 1 calc R U P D 1
H17E H -0.056818 0.338918 0.105953 0.078 Uiso 0.723(16) 1 calc R U P D 1
C18E C -0.1246(3) 0.2870(3) 0.0434(2) 0.0683(15) Uani 1 1 d . U . D 1
H18A H -0.094602 0.285333 0.005686 0.102 Uiso 1 1 calc R U . D 1
H18B H -0.157754 0.320803 0.038817 0.102 Uiso 1 1 calc R U . D 1
H18C H -0.150372 0.248496 0.047204 0.102 Uiso 1 1 calc R U . D 1
C3 C -0.1171(12) 0.3263(9) 0.1062(7) 0.035(5) Uani 0.277(16) 1 d D U P D 2
H3E H -0.157(4) 0.353(4) 0.115(6) 0.042 Uiso 0.277(16) 1 d D U P D 2
H3F H -0.087(5) 0.345(5) 0.074(5) 0.042 Uiso 0.277(16) 1 d D U P D 2
O15 O 0.9855(13) 0.4406(13) -0.0411(13) 0.0493(10) Uani 0.106(4) 1 d . . P F 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
N1B C2B 1.341(5) . ?
N1B C6B 1.344(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.375(5) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.395(5) . ?
C4B C7B 1.483(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.372(5) . ?
C6B H6B 0.9300 . ?
C7B N8B 1.346(4) . ?
C7B N18B 1.349(4) . ?
N8B C9B 1.358(4) . ?
C9B N10B 1.352(4) . ?
C9B C19B 1.401(5) . ?
N10B C11B 1.351(4) . ?
C11B N12B 1.339(4) . ?
C11B C20B 1.502(5) . ?
N12B C13B 1.365(4) . ?
C13B N14B 1.355(4) . ?
C13B C19B 1.399(5) . ?
N14B C15B 1.339(4) . ?
C15B N16B 1.344(4) . ?
C15B C26B 1.492(5) . ?
N16B C17B 1.353(4) . ?
C17B N18B 1.357(4) . ?
C17B C19B 1.407(5) . ?
C20B C21B 1.377(5) . ?
C20B C25B 1.380(5) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.387(5) . ?
C22B H22B 0.9300 . ?
C22B N23B 1.332(5) . ?
N23B C24B 1.340(5) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.382(5) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.386(5) . ?
C26B C31B 1.385(5) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.383(5) . ?
C28B H28B 0.9300 . ?
C28B N29B 1.345(4) . ?
N29B C30B 1.336(4) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.389(5) . ?
C31B H31B 0.9300 . ?
N1A C2A 1.340(4) . ?
N1A C6A 1.347(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.374(5) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.400(5) . ?
C4A C5A 1.389(5) . ?
C4A C7A 1.476(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.380(5) . ?
C6A H6A 0.9300 . ?
C7A N8A 1.345(4) . ?
C7A N18A 1.353(4) . ?
N8A C9A 1.353(4) . ?
C9A N10A 1.355(4) . ?
C9A C19A 1.407(4) . ?
N10A C11A 1.343(4) . ?
C11A N12A 1.342(4) . ?
C11A C20A 1.491(5) . ?
N12A C13A 1.345(4) . ?
C13A N14A 1.363(4) . ?
C13A C19A 1.398(4) . ?
N14A C15A 1.345(4) . ?
C15A N16A 1.349(4) . ?
C15A C26A 1.498(5) . ?
N16A C17A 1.353(4) . ?
C17A N18A 1.356(4) . ?
C17A C19A 1.407(5) . ?
C20A C21A 1.389(5) . ?
C20A C25A 1.385(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.391(5) . ?
C22A H22A 0.9300 . ?
C22A N23A 1.334(4) . ?
N23A C24A 1.337(5) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.389(5) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.397(5) . ?
C26A C31A 1.394(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.378(5) . ?
C28A H28A 0.9300 . ?
C28A N29A 1.339(4) . ?
N29A C30A 1.337(4) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.382(5) . ?
C31A H31A 0.9300 . ?
N1C C2C 1.528(4) . ?
N1C C6C 1.520(4) . ?
N1C C10C 1.526(4) . ?
N1C C14C 1.524(4) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C3C 1.517(5) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.521(5) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C5C 1.520(5) . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C7C 1.540(5) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.509(5) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C8C C9C 1.523(5) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
C10C C11C 1.521(5) . ?
C11C H11A 0.9700 . ?
C11C H11B 0.9700 . ?
C11C C12C 1.520(5) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C12C C13C 1.529(5) . ?
C13C H13A 0.9600 . ?
C13C H13B 0.9600 . ?
C13C H13C 0.9600 . ?
C14C H14A 0.9700 . ?
C14C H14B 0.9700 . ?
C14C C15C 1.521(5) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
C15C C16C 1.516(5) . ?
C16C H16A 0.9700 . ?
C16C H16B 0.9700 . ?
C16C C17C 1.519(5) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
N1D C2D 1.517(5) . ?
N1D C6D 1.516(4) . ?
N1D C10D 1.515(5) . ?
N1D C15E 1.520(5) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2D C3D 1.516(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C4D 1.524(5) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4D C5D 1.515(6) . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C7D 1.522(5) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C7D C8D 1.520(5) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
C8D C9D 1.515(5) . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10D H10C 0.9700 . ?
C10D H10D 0.9700 . ?
C10D C11D 1.517(5) . ?
C11D H11C 0.9700 . ?
C11D H11D 0.9700 . ?
C11D C12D 1.515(6) . ?
C12D H12C 0.9700 . ?
C12D H12D 0.9700 . ?
C12D C13D 1.531(6) . ?
C13D H13D 0.9600 . ?
C13D H13E 0.9600 . ?
C13D H13F 0.9600 . ?
O5 H5C 0.8503 . ?
O5 H5D 0.8488 . ?
O2 H2C 0.8507 . ?
O2 H2D 0.8495 . ?
O1 H1A 0.8494 . ?
O1 H1B 0.8488 . ?
O4 H4A 0.8486 . ?
O4 H4B 0.8493 . ?
O6 H6C 0.8505 . ?
O6 H6D 0.8507 . ?
O14 H14C 0.8515 . ?
O14 H14D 0.8498 . ?
O13 H13G 0.8502 . ?
O13 H13H 0.8499 . ?
O3 H3C 0.8512 . ?
O3 H3D 0.8505 . ?
O9 H9A 0.8492 . ?
O9 H9B 0.8510 . ?
O7 H7A 0.8496 . ?
O7 H7B 0.8508 . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8498 . ?
O10 H10E 0.8500 . ?
O10 H10F 0.8497 . ?
C15E H15C 0.9700 . ?
C15E H15D 0.9700 . ?
C15E C16E 1.516(6) . ?
C16E H16C 0.9700 . ?
C16E H16D 0.9700 . ?
C16E C17E 1.385(8) . ?
C17E H17D 0.9700 . ?
C17E H17E 0.9700 . ?
C17E C18E 1.591(9) . ?
C18E H18A 0.9600 . ?
C18E H18B 0.9600 . ?
C18E H18C 0.9600 . ?
C3 H3E 0.97(2) . ?
C3 H3F 0.96(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
C2B N1B C6B 115.7(3) . . ?
N1B C2B H2B 117.8 . . ?
N1B C2B C3B 124.4(4) . . ?
C3B C2B H2B 117.8 . . ?
C2B C3B H3B 120.3 . . ?
C2B C3B C4B 119.3(3) . . ?
C4B C3B H3B 120.3 . . ?
C3B C4B C5B 117.0(3) . . ?
C3B C4B C7B 121.9(3) . . ?
C5B C4B C7B 121.0(3) . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.5(3) . . ?
C6B C5B H5B 120.3 . . ?
N1B C6B C5B 124.1(4) . . ?
N1B C6B H6B 118.0 . . ?
C5B C6B H6B 118.0 . . ?
N8B C7B C4B 115.4(3) . . ?
N8B C7B N18B 128.6(3) . . ?
N18B C7B C4B 115.9(3) . . ?
C7B N8B C9B 115.9(3) . . ?
N8B C9B C19B 119.8(3) . . ?
N10B C9B N8B 119.8(3) . . ?
N10B C9B C19B 120.4(3) . . ?
C11B N10B C9B 115.0(3) . . ?
N10B C11B C20B 115.4(3) . . ?
N12B C11B N10B 129.3(3) . . ?
N12B C11B C20B 115.3(3) . . ?
C11B N12B C13B 115.5(3) . . ?
N12B C13B C19B 119.6(3) . . ?
N14B C13B N12B 119.9(3) . . ?
N14B C13B C19B 120.5(3) . . ?
C15B N14B C13B 115.0(3) . . ?
N14B C15B N16B 129.5(3) . . ?
N14B C15B C26B 115.1(3) . . ?
N16B C15B C26B 115.4(3) . . ?
C15B N16B C17B 115.4(3) . . ?
N16B C17B N18B 120.3(3) . . ?
N16B C17B C19B 119.8(3) . . ?
N18B C17B C19B 119.9(3) . . ?
C7B N18B C17B 115.6(3) . . ?
C9B C19B C17B 120.1(3) . . ?
C13B C19B C9B 120.2(3) . . ?
C13B C19B C17B 119.7(3) . . ?
C21B C20B C11B 121.6(3) . . ?
C21B C20B C25B 117.6(3) . . ?
C25B C20B C11B 120.8(3) . . ?
C20B C21B H21B 120.4 . . ?
C20B C21B C22B 119.3(3) . . ?
C22B C21B H21B 120.4 . . ?
C21B C22B H22B 118.0 . . ?
N23B C22B C21B 124.0(3) . . ?
N23B C22B H22B 118.0 . . ?
C22B N23B C24B 115.9(3) . . ?
N23B C24B H24B 118.0 . . ?
N23B C24B C25B 124.0(4) . . ?
C25B C24B H24B 118.0 . . ?
C20B C25B C24B 119.2(3) . . ?
C20B C25B H25B 120.4 . . ?
C24B C25B H25B 120.4 . . ?
C27B C26B C15B 121.7(3) . . ?
C31B C26B C15B 120.6(3) . . ?
C31B C26B C27B 117.7(3) . . ?
C26B C27B H27B 120.2 . . ?
C28B C27B C26B 119.5(3) . . ?
C28B C27B H27B 120.2 . . ?
C27B C28B H28B 118.3 . . ?
N29B C28B C27B 123.4(4) . . ?
N29B C28B H28B 118.3 . . ?
C30B N29B C28B 116.5(3) . . ?
N29B C30B H30B 118.1 . . ?
N29B C30B C31B 123.9(3) . . ?
C31B C30B H30B 118.1 . . ?
C26B C31B C30B 119.0(3) . . ?
C26B C31B H31B 120.5 . . ?
C30B C31B H31B 120.5 . . ?
C2A N1A C6A 116.4(3) . . ?
N1A C2A H2A 118.2 . . ?
N1A C2A C3A 123.7(3) . . ?
C3A C2A H2A 118.2 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 119.9(3) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C7A 122.2(3) . . ?
C5A C4A C3A 116.5(3) . . ?
C5A C4A C7A 121.3(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A C4A 119.9(3) . . ?
C6A C5A H5A 120.1 . . ?
N1A C6A C5A 123.5(3) . . ?
N1A C6A H6A 118.2 . . ?
C5A C6A H6A 118.2 . . ?
N8A C7A C4A 116.2(3) . . ?
N8A C7A N18A 128.4(3) . . ?
N18A C7A C4A 115.4(3) . . ?
C7A N8A C9A 116.0(3) . . ?
N8A C9A N10A 120.7(3) . . ?
N8A C9A C19A 119.9(3) . . ?
N10A C9A C19A 119.4(3) . . ?
C11A N10A C9A 115.6(3) . . ?
N10A C11A C20A 115.4(3) . . ?
N12A C11A N10A 129.3(3) . . ?
N12A C11A C20A 115.3(3) . . ?
C11A N12A C13A 115.3(3) . . ?
N12A C13A N14A 120.1(3) . . ?
N12A C13A C19A 120.3(3) . . ?
N14A C13A C19A 119.6(3) . . ?
C15A N14A C13A 115.8(3) . . ?
N14A C15A N16A 128.9(3) . . ?
N14A C15A C26A 114.6(3) . . ?
N16A C15A C26A 116.5(3) . . ?
C15A N16A C17A 115.3(3) . . ?
N16A C17A N18A 119.8(3) . . ?
N16A C17A C19A 120.3(3) . . ?
N18A C17A C19A 119.9(3) . . ?
C7A N18A C17A 115.7(3) . . ?
C9A C19A C17A 119.9(3) . . ?
C13A C19A C9A 120.1(3) . . ?
C13A C19A C17A 120.0(3) . . ?
C21A C20A C11A 121.1(3) . . ?
C25A C20A C11A 120.9(3) . . ?
C25A C20A C21A 118.0(3) . . ?
C20A C21A H21A 120.8 . . ?
C20A C21A C22A 118.4(3) . . ?
C22A C21A H21A 120.8 . . ?
C21A C22A H22A 117.8 . . ?
N23A C22A C21A 124.3(4) . . ?
N23A C22A H22A 117.8 . . ?
C22A N23A C24A 116.5(3) . . ?
N23A C24A H24A 118.2 . . ?
N23A C24A C25A 123.6(4) . . ?
C25A C24A H24A 118.2 . . ?
C20A C25A C24A 119.2(4) . . ?
C20A C25A H25A 120.4 . . ?
C24A C25A H25A 120.4 . . ?
C27A C26A C15A 121.5(3) . . ?
C31A C26A C15A 121.1(3) . . ?
C31A C26A C27A 117.3(3) . . ?
C26A C27A H27A 120.4 . . ?
C28A C27A C26A 119.1(3) . . ?
C28A C27A H27A 120.4 . . ?
C27A C28A H28A 118.0 . . ?
N29A C28A C27A 124.1(3) . . ?
N29A C28A H28A 118.0 . . ?
C30A N29A C28A 116.3(3) . . ?
N29A C30A H30A 117.9 . . ?
N29A C30A C31A 124.3(3) . . ?
C31A C30A H30A 117.9 . . ?
C26A C31A H31A 120.6 . . ?
C30A C31A C26A 118.9(3) . . ?
C30A C31A H31A 120.6 . . ?
C6C N1C C2C 111.8(3) . . ?
C6C N1C C10C 109.4(3) . . ?
C6C N1C C14C 106.7(3) . . ?
C10C N1C C2C 106.9(3) . . ?
C14C N1C C2C 109.8(3) . . ?
C14C N1C C10C 112.3(3) . . ?
N1C C2C H2CA 108.5 . . ?
N1C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
C3C C2C N1C 115.2(3) . . ?
C3C C2C H2CA 108.5 . . ?
C3C C2C H2CB 108.5 . . ?
C2C C3C H3CA 109.6 . . ?
C2C C3C H3CB 109.6 . . ?
C2C C3C C4C 110.3(3) . . ?
H3CA C3C H3CB 108.1 . . ?
C4C C3C H3CA 109.6 . . ?
C4C C3C H3CB 109.6 . . ?
C3C C4C H4CA 108.9 . . ?
C3C C4C H4CB 108.9 . . ?
H4CA C4C H4CB 107.7 . . ?
C5C C4C C3C 113.5(3) . . ?
C5C C4C H4CA 108.9 . . ?
C5C C4C H4CB 108.9 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
N1C C6C H6CA 108.1 . . ?
N1C C6C H6CB 108.1 . . ?
N1C C6C C7C 116.8(3) . . ?
H6CA C6C H6CB 107.3 . . ?
C7C C6C H6CA 108.1 . . ?
C7C C6C H6CB 108.1 . . ?
C6C C7C H7CA 108.0 . . ?
C6C C7C H7CB 108.0 . . ?
H7CA C7C H7CB 107.3 . . ?
C8C C7C C6C 117.0(3) . . ?
C8C C7C H7CA 108.0 . . ?
C8C C7C H7CB 108.0 . . ?
C7C C8C H8CA 109.3 . . ?
C7C C8C H8CB 109.3 . . ?
C7C C8C C9C 111.4(3) . . ?
H8CA C8C H8CB 108.0 . . ?
C9C C8C H8CA 109.3 . . ?
C9C C8C H8CB 109.3 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
N1C C10C H10A 107.5 . . ?
N1C C10C H10B 107.5 . . ?
H10A C10C H10B 107.0 . . ?
C11C C10C N1C 119.3(3) . . ?
C11C C10C H10A 107.5 . . ?
C11C C10C H10B 107.5 . . ?
C10C C11C H11A 107.7 . . ?
C10C C11C H11B 107.7 . . ?
H11A C11C H11B 107.1 . . ?
C12C C11C C10C 118.6(3) . . ?
C12C C11C H11A 107.7 . . ?
C12C C11C H11B 107.7 . . ?
C11C C12C H12A 109.2 . . ?
C11C C12C H12B 109.2 . . ?
C11C C12C C13C 111.9(3) . . ?
H12A C12C H12B 107.9 . . ?
C13C C12C H12A 109.2 . . ?
C13C C12C H12B 109.2 . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
N1C C14C H14A 108.3 . . ?
N1C C14C H14B 108.3 . . ?
H14A C14C H14B 107.4 . . ?
C15C C14C N1C 115.7(3) . . ?
C15C C14C H14A 108.3 . . ?
C15C C14C H14B 108.3 . . ?
C14C C15C H15A 109.7 . . ?
C14C C15C H15B 109.7 . . ?
H15A C15C H15B 108.2 . . ?
C16C C15C C14C 109.7(3) . . ?
C16C C15C H15A 109.7 . . ?
C16C C15C H15B 109.7 . . ?
C15C C16C H16A 109.1 . . ?
C15C C16C H16B 109.1 . . ?
C15C C16C C17C 112.7(3) . . ?
H16A C16C H16B 107.8 . . ?
C17C C16C H16A 109.1 . . ?
C17C C16C H16B 109.1 . . ?
C16C C17C H17A 109.5 . . ?
C16C C17C H17B 109.5 . . ?
C16C C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C2D N1D C15E 111.4(3) . . ?
C6D N1D C2D 110.6(3) . . ?
C6D N1D C15E 106.6(3) . . ?
C10D N1D C2D 106.5(3) . . ?
C10D N1D C6D 109.8(3) . . ?
C10D N1D C15E 111.9(3) . . ?
N1D C2D H2DA 108.2 . . ?
N1D C2D H2DB 108.2 . . ?
H2DA C2D H2DB 107.4 . . ?
C3D C2D N1D 116.3(3) . . ?
C3D C2D H2DA 108.2 . . ?
C3D C2D H2DB 108.2 . . ?
C2D C3D H3DA 109.7 . . ?
C2D C3D H3DB 109.7 . . ?
C2D C3D C4D 109.7(3) . . ?
H3DA C3D H3DB 108.2 . . ?
C4D C3D H3DA 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
C3D C4D H4DA 108.9 . . ?
C3D C4D H4DB 108.8 . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D C3D 113.6(4) . . ?
C5D C4D H4DA 108.9 . . ?
C5D C4D H4DB 108.9 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N1D C6D H6DA 108.3 . . ?
N1D C6D H6DB 108.3 . . ?
N1D C6D C7D 116.0(3) . . ?
H6DA C6D H6DB 107.4 . . ?
C7D C6D H6DA 108.3 . . ?
C7D C6D H6DB 108.3 . . ?
C6D C7D H7DA 109.7 . . ?
C6D C7D H7DB 109.7 . . ?
H7DA C7D H7DB 108.2 . . ?
C8D C7D C6D 109.9(3) . . ?
C8D C7D H7DA 109.7 . . ?
C8D C7D H7DB 109.7 . . ?
C7D C8D H8DA 108.9 . . ?
C7D C8D H8DB 108.9 . . ?
H8DA C8D H8DB 107.7 . . ?
C9D C8D C7D 113.4(3) . . ?
C9D C8D H8DA 108.9 . . ?
C9D C8D H8DB 108.9 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N1D C10D H10C 108.5 . . ?
N1D C10D H10D 108.5 . . ?
N1D C10D C11D 115.2(3) . . ?
H10C C10D H10D 107.5 . . ?
C11D C10D H10C 108.5 . . ?
C11D C10D H10D 108.5 . . ?
C10D C11D H11C 109.7 . . ?
C10D C11D H11D 109.7 . . ?
H11C C11D H11D 108.2 . . ?
C12D C11D C10D 109.8(3) . . ?
C12D C11D H11C 109.7 . . ?
C12D C11D H11D 109.7 . . ?
C11D C12D H12C 109.1 . . ?
C11D C12D H12D 109.1 . . ?
C11D C12D C13D 112.7(4) . . ?
H12C C12D H12D 107.8 . . ?
C13D C12D H12C 109.1 . . ?
C13D C12D H12D 109.1 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13E 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
H5C O5 H5D 104.5 . . ?
H2C O2 H2D 109.5 . . ?
H1A O1 H1B 104.5 . . ?
H4A O4 H4B 109.7 . . ?
H6C O6 H6D 109.4 . . ?
H14C O14 H14D 109.5 . . ?
H13G O13 H13H 104.5 . . ?
H3C O3 H3D 104.3 . . ?
H9A O9 H9B 109.4 . . ?
H7A O7 H7B 104.4 . . ?
H8A O8 H8B 104.5 . . ?
H10E O10 H10F 104.5 . . ?
N1D C15E H15C 108.2 . . ?
N1D C15E H15D 108.2 . . ?
H15C C15E H15D 107.3 . . ?
C16E C15E N1D 116.5(4) . . ?
C16E C15E H15C 108.2 . . ?
C16E C15E H15D 108.2 . . ?
C15E C16E H16C 108.0 . . ?
C15E C16E H16D 108.0 . . ?
H16C C16E H16D 107.2 . . ?
C17E C16E C15E 117.4(5) . . ?
C17E C16E H16C 108.0 . . ?
C17E C16E H16D 108.0 . . ?
C16E C17E H17D 108.9 . . ?
C16E C17E H17E 108.9 . . ?
C16E C17E C18E 113.4(6) . . ?
H17D C17E H17E 107.7 . . ?
C18E C17E H17D 108.9 . . ?
C18E C17E H17E 108.9 . . ?
C17E C18E H18A 109.5 . . ?
C17E C18E H18B 109.5 . . ?
C17E C18E H18C 109.5 . . ?
H18A C18E H18B 109.5 . . ?
H18A C18E H18C 109.5 . . ?
H18B C18E H18C 109.5 . . ?
H3E C3 H3F 110(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1B C2B C3B C4B -0.5(6) . . . . ?
C2B N1B C6B C5B -1.4(5) . . . . ?
C2B C3B C4B C5B -0.6(5) . . . . ?
C2B C3B C4B C7B 178.4(3) . . . . ?
C3B C4B C5B C6B 0.6(5) . . . . ?
C3B C4B C7B N8B 3.6(5) . . . . ?
C3B C4B C7B N18B -175.9(3) . . . . ?
C4B C5B C6B N1B 0.4(6) . . . . ?
C4B C7B N8B C9B -178.8(3) . . . . ?
C4B C7B N18B C17B 178.9(3) . . . . ?
C5B C4B C7B N8B -177.4(3) . . . . ?
C5B C4B C7B N18B 3.1(5) . . . . ?
C6B N1B C2B C3B 1.4(6) . . . . ?
C7B C4B C5B C6B -178.4(3) . . . . ?
C7B N8B C9B N10B 178.8(3) . . . . ?
C7B N8B C9B C19B -0.7(5) . . . . ?
N8B C7B N18B C17B -0.5(5) . . . . ?
N8B C9B N10B C11B 178.6(3) . . . . ?
N8B C9B C19B C13B -179.8(3) . . . . ?
N8B C9B C19B C17B 0.8(5) . . . . ?
C9B N10B C11B N12B 1.8(5) . . . . ?
C9B N10B C11B C20B -179.0(3) . . . . ?
N10B C9B C19B C13B 0.7(5) . . . . ?
N10B C9B C19B C17B -178.6(3) . . . . ?
N10B C11B N12B C13B -0.3(5) . . . . ?
N10B C11B C20B C21B -1.7(5) . . . . ?
N10B C11B C20B C25B 176.6(3) . . . . ?
C11B N12B C13B N14B 177.8(3) . . . . ?
C11B N12B C13B C19B -1.1(5) . . . . ?
C11B C20B C21B C22B 178.6(3) . . . . ?
C11B C20B C25B C24B -178.1(3) . . . . ?
N12B C11B C20B C21B 177.6(3) . . . . ?
N12B C11B C20B C25B -4.1(5) . . . . ?
N12B C13B N14B C15B 179.9(3) . . . . ?
N12B C13B C19B C9B 0.9(5) . . . . ?
N12B C13B C19B C17B -179.8(3) . . . . ?
C13B N14B C15B N16B 0.0(5) . . . . ?
C13B N14B C15B C26B 178.5(3) . . . . ?
N14B C13B C19B C9B -178.0(3) . . . . ?
N14B C13B C19B C17B 1.3(5) . . . . ?
N14B C15B N16B C17B 1.0(5) . . . . ?
N14B C15B C26B C27B -163.8(3) . . . . ?
N14B C15B C26B C31B 14.7(5) . . . . ?
C15B N16B C17B N18B 179.0(3) . . . . ?
C15B N16B C17B C19B -0.8(5) . . . . ?
C15B C26B C27B C28B 176.1(3) . . . . ?
C15B C26B C31B C30B -176.9(3) . . . . ?
N16B C15B C26B C27B 14.9(5) . . . . ?
N16B C15B C26B C31B -166.6(3) . . . . ?
N16B C17B N18B C7B -179.3(3) . . . . ?
N16B C17B C19B C9B 179.1(3) . . . . ?
N16B C17B C19B C13B -0.3(5) . . . . ?
N18B C7B N8B C9B 0.6(5) . . . . ?
N18B C17B C19B C9B -0.7(5) . . . . ?
N18B C17B C19B C13B 179.9(3) . . . . ?
C19B C9B N10B C11B -1.9(5) . . . . ?
C19B C13B N14B C15B -1.2(5) . . . . ?
C19B C17B N18B C7B 0.5(5) . . . . ?
C20B C11B N12B C13B -179.5(3) . . . . ?
C20B C21B C22B N23B -0.9(6) . . . . ?
C21B C20B C25B C24B 0.2(5) . . . . ?
C21B C22B N23B C24B 0.9(6) . . . . ?
C22B N23B C24B C25B -0.4(6) . . . . ?
N23B C24B C25B C20B -0.1(6) . . . . ?
C25B C20B C21B C22B 0.3(5) . . . . ?
C26B C15B N16B C17B -177.5(3) . . . . ?
C26B C27B C28B N29B 1.0(6) . . . . ?
C27B C26B C31B C30B 1.7(5) . . . . ?
C27B C28B N29B C30B 1.3(5) . . . . ?
C28B N29B C30B C31B -2.1(5) . . . . ?
N29B C30B C31B C26B 0.7(5) . . . . ?
C31B C26B C27B C28B -2.4(5) . . . . ?
N1A C2A C3A C4A 0.6(6) . . . . ?
C2A N1A C6A C5A -2.0(5) . . . . ?
C2A C3A C4A C5A -2.2(5) . . . . ?
C2A C3A C4A C7A 178.6(3) . . . . ?
C3A C4A C5A C6A 1.7(5) . . . . ?
C3A C4A C7A N8A 7.7(5) . . . . ?
C3A C4A C7A N18A -172.0(3) . . . . ?
C4A C5A C6A N1A 0.4(5) . . . . ?
C4A C7A N8A C9A 178.7(3) . . . . ?
C4A C7A N18A C17A -176.1(3) . . . . ?
C5A C4A C7A N8A -171.5(3) . . . . ?
C5A C4A C7A N18A 8.9(5) . . . . ?
C6A N1A C2A C3A 1.5(5) . . . . ?
C7A C4A C5A C6A -179.1(3) . . . . ?
C7A N8A C9A N10A 177.8(3) . . . . ?
C7A N8A C9A C19A -1.7(5) . . . . ?
N8A C7A N18A C17A 4.3(5) . . . . ?
N8A C9A N10A C11A 179.1(3) . . . . ?
N8A C9A C19A C13A -177.9(3) . . . . ?
N8A C9A C19A C17A 2.3(5) . . . . ?
C9A N10A C11A N12A 0.5(5) . . . . ?
C9A N10A C11A C20A 179.6(3) . . . . ?
N10A C9A C19A C13A 2.6(5) . . . . ?
N10A C9A C19A C17A -177.2(3) . . . . ?
N10A C11A N12A C13A -0.7(5) . . . . ?
N10A C11A C20A C21A 5.5(5) . . . . ?
N10A C11A C20A C25A -174.8(3) . . . . ?
C11A N12A C13A N14A -178.2(3) . . . . ?
C11A N12A C13A C19A 1.8(5) . . . . ?
C11A C20A C21A C22A 179.5(3) . . . . ?
C11A C20A C25A C24A -179.9(3) . . . . ?
N12A C11A C20A C21A -175.2(3) . . . . ?
N12A C11A C20A C25A 4.5(5) . . . . ?
N12A C13A N14A C15A -177.7(3) . . . . ?
N12A C13A C19A C9A -2.8(5) . . . . ?
N12A C13A C19A C17A 176.9(3) . . . . ?
C13A N14A C15A N16A 0.5(5) . . . . ?
C13A N14A C15A C26A -177.3(3) . . . . ?
N14A C13A C19A C9A 177.1(3) . . . . ?
N14A C13A C19A C17A -3.1(5) . . . . ?
N14A C15A N16A C17A -2.4(5) . . . . ?
N14A C15A C26A C27A 162.2(3) . . . . ?
N14A C15A C26A C31A -14.4(5) . . . . ?
C15A N16A C17A N18A -178.0(3) . . . . ?
C15A N16A C17A C19A 1.5(5) . . . . ?
C15A C26A C27A C28A -175.6(3) . . . . ?
C15A C26A C31A C30A 176.0(3) . . . . ?
N16A C15A C26A C27A -15.9(5) . . . . ?
N16A C15A C26A C31A 167.5(3) . . . . ?
N16A C17A N18A C7A 176.2(3) . . . . ?
N16A C17A C19A C9A -179.2(3) . . . . ?
N16A C17A C19A C13A 1.0(5) . . . . ?
N18A C7A N8A C9A -1.7(5) . . . . ?
N18A C17A C19A C9A 0.4(5) . . . . ?
N18A C17A C19A C13A -179.4(3) . . . . ?
C19A C9A N10A C11A -1.4(5) . . . . ?
C19A C13A N14A C15A 2.3(5) . . . . ?
C19A C17A N18A C7A -3.3(5) . . . . ?
C20A C11A N12A C13A -179.8(3) . . . . ?
C20A C21A C22A N23A 1.1(6) . . . . ?
C21A C20A C25A C24A -0.2(5) . . . . ?
C21A C22A N23A C24A -1.5(6) . . . . ?
C22A N23A C24A C25A 1.1(6) . . . . ?
N23A C24A C25A C20A -0.2(6) . . . . ?
C25A C20A C21A C22A -0.2(5) . . . . ?
C26A C15A N16A C17A 175.3(3) . . . . ?
C26A C27A C28A N29A -0.2(6) . . . . ?
C27A C26A C31A C30A -0.7(5) . . . . ?
C27A C28A N29A C30A -1.0(5) . . . . ?
C28A N29A C30A C31A 1.4(5) . . . . ?
N29A C30A C31A C26A -0.6(5) . . . . ?
C31A C26A C27A C28A 1.1(5) . . . . ?
N1C C2C C3C C4C 176.9(3) . . . . ?
N1C C6C C7C C8C 91.0(4) . . . . ?
N1C C10C C11C C12C 69.3(5) . . . . ?
N1C C14C C15C C16C -173.3(3) . . . . ?
C2C N1C C6C C7C -58.6(4) . . . . ?
C2C N1C C10C C11C 165.5(3) . . . . ?
C2C N1C C14C C15C 58.0(4) . . . . ?
C2C C3C C4C C5C -175.5(3) . . . . ?
C6C N1C C2C C3C -63.3(4) . . . . ?
C6C N1C C10C C11C 44.3(4) . . . . ?
C6C N1C C14C C15C 179.3(3) . . . . ?
C6C C7C C8C C9C 167.0(3) . . . . ?
C10C N1C C2C C3C 177.0(3) . . . . ?
C10C N1C C6C C7C 59.6(4) . . . . ?
C10C N1C C14C C15C -60.8(4) . . . . ?
C10C C11C C12C C13C 166.6(3) . . . . ?
C14C N1C C2C C3C 54.9(4) . . . . ?
C14C N1C C6C C7C -178.6(3) . . . . ?
C14C N1C C10C C11C -74.0(4) . . . . ?
C14C C15C C16C C17C -176.4(3) . . . . ?
N1D C2D C3D C4D -179.5(3) . . . . ?
N1D C6D C7D C8D -171.9(3) . . . . ?
N1D C10D C11D C12D -179.8(3) . . . . ?
N1D C15E C16E C17E -105.9(8) . . . . ?
C2D N1D C6D C7D 58.4(4) . . . . ?
C2D N1D C10D C11D -177.3(3) . . . . ?
C2D N1D C15E C16E -61.2(5) . . . . ?
C2D C3D C4D C5D 170.7(4) . . . . ?
C6D N1D C2D C3D 54.7(4) . . . . ?
C6D N1D C10D C11D -57.5(4) . . . . ?
C6D N1D C15E C16E 178.1(4) . . . . ?
C6D C7D C8D C9D -178.5(4) . . . . ?
C10D N1D C2D C3D 174.0(3) . . . . ?
C10D N1D C6D C7D -58.9(4) . . . . ?
C10D N1D C15E C16E 57.9(5) . . . . ?
C10D C11D C12D C13D 177.6(4) . . . . ?
C15E N1D C2D C3D -63.7(4) . . . . ?
C15E N1D C6D C7D 179.7(3) . . . . ?
C15E N1D C10D C11D 60.8(4) . . . . ?
C15E C16E C17E C18E -165.8(6) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.923
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO/H2O'
_chemical_properties_physical    Hygroscopic,Photo-sensitive
####################################################################### 
# 
# 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_Ethylacetate_TPHAP
_database_code_depnum_ccdc_archive 'CCDC 1992372'
loop_
_audit_author_name
_audit_author_address
'Krittanun Deekamwong'
;Tokyo Institute of Technology
Thailand
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_vrf_THET01_ALERT_3_B            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5682
RESPONSE: This is because the diffraction intensities at high angle are quite weak from tiny crystal size.
;


_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3


_chemical_name_common            ?
_chemical_name_systematic        'Ethyl acetate TPHAP'
_chemical_formula_moiety         '2(F6 P), C34 H33 N9 O6, 2(C4 H10 O2)'
_chemical_formula_sum            'C42 H53 F12 N9 O10 P2'
_chemical_formula_weight         1133.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H22 N9 O6 P F6'
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'
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                   8.6426(3)
_cell_length_b                   17.2337(6)
_cell_length_c                   18.5797(3)
_cell_angle_alpha                109.028(3)
_cell_angle_beta                 99.333(2)
_cell_angle_gamma                91.867(3)
_cell_volume                     2570.64(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.1530
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23324
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        61.168
_diffrn_reflns_theta_max         61.168
_diffrn_reflns_theta_min         4.321
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   6.00   0.50   11.00    --   -1.25 -56.00 -11.00   90
  2  ω     -5.00  31.00   0.50   11.00    --   -1.25 -99.00  30.00   72
  3  ω     22.00  57.00   0.50   30.00    --   84.18 -56.00 -11.00   70
  4  ω     17.00  68.00   0.50   30.00    --   84.18 -57.00 -60.00  102
  5  ω     51.00 112.00   0.50   30.00    --   84.18-125.00 -60.00  122
  6  ω     64.00  90.00   0.50   30.00    --   84.18-125.00  60.00   52
  7  ω     48.00 105.00   0.50   30.00    --   84.18 -99.00  90.00  114
  8  ω     44.00 108.00   0.50   30.00    --   84.18-125.00  90.00  128
  9  ω     16.00 105.00   0.50   30.00    --   84.18 -99.00 -60.00  178
 10  ω     10.00  43.00   0.50   30.00    --   84.18 -37.00  30.00   66
 11  ω     10.00  44.00   0.50   30.00    --   84.18 -37.00   0.00   68
 12  ω     73.00 101.00   0.50   30.00    --   84.18  57.00 -30.00   56
 13  ω    115.00 156.00   0.50   30.00    --   84.18  57.00 -30.00   82
 14  ω     74.00 146.00   0.50   30.00    --   84.18  56.00 130.00  144
 15  ω     12.00  43.00   0.50   30.00    --   84.18 -37.00 150.00   62
 16  ω    -11.00  71.00   0.50   11.00    --   -1.25  56.00 130.00  164
 17  ω    -44.00 -16.00   0.50   30.00    --  -86.68  56.00 130.00   56
 18  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 150.00   50
 19  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 120.00   50
 20  ω    -40.00 -14.00   0.50   30.00    --  -86.68  37.00 -30.00   52
 21  ω    -39.00 -14.00   0.50   30.00    --  -86.68  37.00 -90.00   50
 22  ω    -55.00 -20.00   0.50   30.00    --  -86.68  57.00 -60.00   70
 23  ω    -64.00 -39.00   0.50   30.00    --  -86.68  57.00 -90.00   50
 24  ω    -62.00 -23.00   0.50   30.00    --  -86.68  57.00-150.00   78
 25  ω    -87.00 -61.00   0.50   30.00    --  -86.68  77.00-180.00   52
 26  ω    -90.00 -18.00   0.50   30.00    --  -86.68  77.00-150.00  144
 27  ω    -73.00 -42.00   0.50   11.00    --   -1.25 -56.00 -11.00   62
 28  ω    -10.00  33.00   0.50   11.00    --   -1.25 -99.00-150.00   86
 29  ω     11.00  43.00   0.50   30.00    --   84.18 -37.00-180.00   64
 30  ω     19.00  44.00   0.50   30.00    --   84.18-125.00 -60.00   50
 31  ω    -98.00 -73.00   0.50   30.00    --  -86.68 -56.00 -11.00   50
 32  ω   -156.00-109.00   0.50   30.00    --  -86.68 -56.00 -11.00   94
 33  ω   -160.00 -81.00   0.50   30.00    --  -86.68 -37.00  60.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712831000
_diffrn_orient_matrix_UB_12      0.0903245000
_diffrn_orient_matrix_UB_13      0.0302039000
_diffrn_orient_matrix_UB_21      0.1370943000
_diffrn_orient_matrix_UB_22      -0.0221891000
_diffrn_orient_matrix_UB_23      0.0517186000
_diffrn_orient_matrix_UB_31      0.0950354000
_diffrn_orient_matrix_UB_32      -0.0191377000
_diffrn_orient_matrix_UB_33      -0.0661208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5098
_reflns_number_total             7882
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2018
_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
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C44(H44A,H44B), C32(H32A,H32B), C48(H48A,H48B), C3D(H3DA,
 H3DB), C36(H36A,H36B), C3C(H3CA,H3CB), C4D(H4DA,H4DB), C4C(H4CA,H4CB),
 C42A(H42A,H42B), C42B(H42C,H42D)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C22(H22), C25(H25), C3(H3), C31(H31), C2(H2), C21(H21), C24(H24),
 C5(H5), C6(H6), C30(H30), C27(H27)
3.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C6D(H6DA,H6DB,H6DC), C37(H37A,H37B,H37C), C6C(H6CA,H6CB,
 H6CC), C1D(H1DA,H1DB,H1DC), C1C(H1CA,H1CB,H1CC), C43A(H43A,H43B,H43C),
 C43B(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1A P 0.40156(14) 0.32511(6) 0.00897(6) 0.0488(3) Uani 1 1 d . . . . .
P1B P 0.79682(14) 0.07283(7) 0.57455(6) 0.0516(3) Uani 1 1 d . . . . .
F7A F 0.5883(3) 0.33017(16) 0.03269(14) 0.0637(7) Uani 1 1 d . . . . .
F2A F 0.4109(3) 0.42306(14) 0.03886(13) 0.0641(7) Uani 1 1 d . . . . .
F4B F 0.7834(3) -0.02456(15) 0.54289(14) 0.0675(7) Uani 1 1 d . . . . .
F6A F 0.4185(3) 0.32516(15) -0.07534(13) 0.0604(7) Uani 1 1 d . . . . .
F5A F 0.2157(3) 0.32140(18) -0.01399(14) 0.0731(8) Uani 1 1 d . . . . .
F4A F 0.3856(3) 0.32548(16) 0.09306(13) 0.0681(7) Uani 1 1 d . . . . .
F3A F 0.3934(3) 0.22791(15) -0.02151(13) 0.0679(7) Uani 1 1 d . . . . .
F7B F 0.9481(3) 0.07091(17) 0.63563(16) 0.0758(8) Uani 1 1 d . . . . .
O47 O 0.4564(3) 0.10024(16) 0.74576(14) 0.0475(7) Uani 1 1 d . . . . .
O46 O 0.4955(4) 0.22647(17) 0.73753(15) 0.0535(7) Uani 1 1 d . . . . .
O35 O -0.0541(4) 1.06950(16) 0.82309(16) 0.0593(8) Uani 1 1 d . . . . .
N10 N 0.3336(4) 0.59386(18) 0.39955(16) 0.0389(7) Uani 1 1 d . . . . .
N23 N 0.6304(4) 0.52160(19) 0.18285(16) 0.0417(8) Uani 1 1 d . . . . .
N29 N 0.2928(4) 0.18578(18) 0.60103(17) 0.0420(8) Uani 1 1 d . . . . .
F3B F 0.6904(4) 0.07097(19) 0.63520(17) 0.0849(9) Uani 1 1 d . . . . .
N14 N 0.3304(4) 0.38615(17) 0.46427(16) 0.0392(7) Uani 1 1 d . . . . .
N18 N 0.1279(4) 0.59056(17) 0.58578(16) 0.0388(7) Uani 1 1 d . . . . .
N16 N 0.1876(4) 0.45427(18) 0.56653(16) 0.0384(7) Uani 1 1 d . . . . .
N1 N -0.0597(4) 0.86688(18) 0.68470(17) 0.0435(8) Uani 1 1 d . . . . .
F5B F 0.6459(4) 0.0716(2) 0.51333(18) 0.0965(10) Uani 1 1 d . . . . .
N8 N 0.2009(4) 0.66122(18) 0.50032(16) 0.0414(8) Uani 1 1 d . . . . .
N12 N 0.4032(4) 0.45468(18) 0.38327(16) 0.0401(7) Uani 1 1 d . . . . .
O5D O -0.4175(4) 0.8294(2) 0.66168(17) 0.0653(8) Uani 1 1 d . . . . .
F6B F 0.8097(4) 0.16949(18) 0.6065(2) 0.1022(11) Uani 1 1 d . . . . .
O2D O -0.3178(4) 0.8405(2) 0.81746(18) 0.0725(9) Uani 1 1 d . . . . .
O5C O 0.9548(4) 0.3919(3) 0.20246(18) 0.0811(11) Uani 1 1 d . . . . .
F2B F 0.9055(5) 0.0758(2) 0.5156(2) 0.1118(13) Uani 1 1 d . . . . .
O40 O 0.8958(4) 0.6298(2) 0.22025(19) 0.0778(10) Uani 1 1 d . . . . .
O41 O 0.9696(4) 0.5593(3) 0.10905(19) 0.0836(11) Uani 1 1 d . . . . .
O34 O 0.1439(4) 0.9913(2) 0.7891(2) 0.0793(11) Uani 1 1 d . . . . .
C17 C 0.1905(4) 0.5224(2) 0.54568(19) 0.0368(8) Uani 1 1 d . . . . .
C19 C 0.2616(5) 0.5233(2) 0.48262(19) 0.0378(9) Uani 1 1 d . . . . .
C13 C 0.3312(4) 0.4531(2) 0.44330(19) 0.0376(8) Uani 1 1 d . . . . .
C26 C 0.2647(5) 0.3186(2) 0.55026(19) 0.0395(9) Uani 1 1 d . . . . .
C9 C 0.2648(4) 0.5933(2) 0.46085(19) 0.0372(9) Uani 1 1 d . . . . .
C7 C 0.1386(5) 0.6540(2) 0.5600(2) 0.0388(9) Uani 1 1 d . . . . .
C28 C 0.1886(5) 0.2398(2) 0.6251(2) 0.0421(9) Uani 1 1 d . . . . .
H28 H 0.125080 0.231844 0.659780 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4770(5) 0.5241(2) 0.30087(19) 0.0392(9) Uani 1 1 d . . . . .
C11 C 0.3969(4) 0.5244(2) 0.36744(19) 0.0370(8) Uani 1 1 d . . . . .
C15 C 0.2588(5) 0.3919(2) 0.52480(19) 0.0385(9) Uani 1 1 d . . . . .
O2C O 0.9174(5) 0.2160(3) 0.1289(2) 0.0968(12) Uani 1 1 d . . . . .
C22 C 0.5519(5) 0.5871(2) 0.2137(2) 0.0433(9) Uani 1 1 d . . . . .
H22 H 0.549868 0.631652 0.194147 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5582(5) 0.4577(2) 0.2675(2) 0.0437(9) Uani 1 1 d . . . . .
H25 H 0.560775 0.412111 0.285635 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0547(5) 0.7963(2) 0.5779(2) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.090201 0.794673 0.531676 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3700(5) 0.2604(2) 0.5247(2) 0.0446(10) Uani 1 1 d . . . . .
H31 H 0.432312 0.266214 0.488769 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0692(4) 0.7297(2) 0.6041(2) 0.0389(9) Uani 1 1 d . . . . .
C45 C 0.4362(5) 0.1569(2) 0.7118(2) 0.0424(9) Uani 1 1 d . . . . .
C2 C -0.0105(5) 0.8643(2) 0.6185(2) 0.0439(9) Uani 1 1 d . . . . .
H2 H -0.021255 0.909766 0.600371 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4749(5) 0.5893(2) 0.2731(2) 0.0422(9) Uani 1 1 d . . . . .
H21 H 0.420181 0.635654 0.295163 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7223(5) 0.5225(2) 0.1222(2) 0.0469(10) Uani 1 1 d . . . . .
H38A H 0.659170 0.542723 0.083623 0.056 Uiso 1 1 calc R U . . .
H38B H 0.747097 0.465899 0.095078 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6345(5) 0.4576(2) 0.2087(2) 0.0458(10) Uani 1 1 d . . . . .
H24 H 0.690539 0.412092 0.186052 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0209(5) 0.7348(2) 0.6734(2) 0.0474(10) Uani 1 1 d . . . . .
H5 H 0.032687 0.690783 0.693459 0.057 Uiso 1 1 calc R U . . .
C44 C 0.3218(5) 0.1209(2) 0.6352(2) 0.0459(10) Uani 1 1 d . . . . .
H44A H 0.366844 0.074834 0.599632 0.055 Uiso 1 1 calc R U . . .
H44B H 0.221571 0.099202 0.644002 0.055 Uiso 1 1 calc R U . . .
C6 C -0.0438(5) 0.8044(2) 0.7123(2) 0.0488(10) Uani 1 1 d . . . . .
H6 H -0.077714 0.808273 0.759421 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3841(5) 0.1950(2) 0.5511(2) 0.0458(10) Uani 1 1 d . . . . .
H30 H 0.457560 0.156265 0.534352 0.055 Uiso 1 1 calc R U . . .
C32 C -0.1247(5) 0.9420(2) 0.7298(2) 0.0477(10) Uani 1 1 d . . . . .
H32A H -0.198188 0.927350 0.760011 0.057 Uiso 1 1 calc R U . . .
H32B H -0.184006 0.967054 0.694123 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1721(5) 0.3064(2) 0.6007(2) 0.0420(9) Uani 1 1 d . . . . .
H27 H 0.097415 0.344172 0.618194 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0055(6) 1.0024(3) 0.7833(2) 0.0531(11) Uani 1 1 d . . . . .
C39 C 0.8708(6) 0.5772(3) 0.1582(3) 0.0573(12) Uani 1 1 d . . . . .
C48 C 0.5639(6) 0.1267(3) 0.8204(2) 0.0546(11) Uani 1 1 d . . . . .
H48A H 0.532098 0.177729 0.855945 0.066 Uiso 1 1 calc R U . . .
H48B H 0.672795 0.137565 0.813607 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5542(6) 0.0578(3) 0.8524(3) 0.0641(12) Uani 1 1 d . . . . .
H49A H 0.590752 0.008467 0.817916 0.096 Uiso 1 1 calc R U . . .
H49B H 0.444806 0.045860 0.856343 0.096 Uiso 1 1 calc R U . . .
H49C H 0.620628 0.073808 0.903899 0.096 Uiso 1 1 calc R U . . .
C3D C -0.4693(7) 0.8047(3) 0.7766(3) 0.0765(15) Uani 1 1 d . . . . .
H3DA H -0.545214 0.847126 0.785236 0.092 Uiso 1 1 calc R U . . .
H3DB H -0.503935 0.761014 0.795872 0.092 Uiso 1 1 calc R U . . .
C36 C 0.0569(6) 1.1411(3) 0.8673(3) 0.0675(13) Uani 1 1 d . . . . .
H36A H 0.150261 1.123719 0.894604 0.081 Uiso 1 1 calc R U . . .
H36B H 0.006814 1.180585 0.906543 0.081 Uiso 1 1 calc R U . . .
C6D C -0.5392(7) 0.8737(3) 0.6394(3) 0.0741(14) Uani 1 1 d . . . . .
H6DA H -0.613418 0.836714 0.594852 0.111 Uiso 1 1 calc R U . . .
H6DB H -0.494551 0.918541 0.625250 0.111 Uiso 1 1 calc R U . . .
H6DC H -0.594581 0.896857 0.682626 0.111 Uiso 1 1 calc R U . . .
C3C C 0.9696(8) 0.2765(4) 0.0962(3) 0.0862(19) Uani 1 1 d . . . . .
H3CA H 1.036709 0.250931 0.058018 0.103 Uiso 1 1 calc R U . . .
H3CB H 0.876918 0.294402 0.068928 0.103 Uiso 1 1 calc R U . . .
C4D C -0.4666(7) 0.7691(3) 0.6933(3) 0.0728(14) Uani 1 1 d . . . . .
H4DA H -0.394013 0.725077 0.685004 0.087 Uiso 1 1 calc R U . . .
H4DB H -0.573254 0.743721 0.665456 0.087 Uiso 1 1 calc R U . . .
C37 C 0.1070(7) 1.1821(3) 0.8133(3) 0.0790(16) Uani 1 1 d . . . . .
H37A H 0.164936 1.144492 0.777546 0.119 Uiso 1 1 calc R U . . .
H37B H 0.174915 1.232655 0.843513 0.119 Uiso 1 1 calc R U . . .
H37C H 0.013583 1.195701 0.783769 0.119 Uiso 1 1 calc R U . . .
C4C C 1.0575(7) 0.3472(4) 0.1565(3) 0.0838(17) Uani 1 1 d . . . . .
H4CA H 1.140651 0.328826 0.188974 0.101 Uiso 1 1 calc R U . . .
H4CB H 1.108654 0.382823 0.133093 0.101 Uiso 1 1 calc R U . . .
C6C C 1.0353(7) 0.4594(4) 0.2674(3) 0.0798(16) Uani 1 1 d . . . . .
H6CA H 1.091953 0.497237 0.248992 0.120 Uiso 1 1 calc R U . . .
H6CB H 1.110418 0.438425 0.300478 0.120 Uiso 1 1 calc R U . . .
H6CC H 0.958647 0.488818 0.297244 0.120 Uiso 1 1 calc R U . . .
C1D C -0.3107(9) 0.8730(4) 0.8985(3) 0.0910(19) Uani 1 1 d . . . . .
H1DA H -0.393123 0.910506 0.909795 0.137 Uiso 1 1 calc R U . . .
H1DB H -0.207338 0.903099 0.923365 0.137 Uiso 1 1 calc R U . . .
H1DC H -0.326645 0.827788 0.918452 0.137 Uiso 1 1 calc R U . . .
C42A C 1.1085(15) 0.6248(13) 0.1362(6) 0.072(4) Uani 0.67(3) 1 d . . P A 1
H42A H 1.071847 0.680553 0.146150 0.087 Uiso 0.67(3) 1 calc R U P A 1
H42B H 1.174704 0.622788 0.184233 0.087 Uiso 0.67(3) 1 calc R U P A 1
C1C C 0.8138(10) 0.1512(6) 0.0786(5) 0.131(3) Uani 1 1 d . . . . .
H1CA H 0.863908 0.120247 0.035596 0.197 Uiso 1 1 calc R U . . .
H1CB H 0.718942 0.172644 0.058402 0.197 Uiso 1 1 calc R U . . .
H1CC H 0.785015 0.114722 0.106180 0.197 Uiso 1 1 calc R U . . .
C43A C 1.196(2) 0.6044(13) 0.0727(10) 0.090(5) Uani 0.67(3) 1 d . . P A 1
H43A H 1.131577 0.611944 0.027218 0.134 Uiso 0.67(3) 1 calc R U P A 1
H43B H 1.220138 0.546881 0.059904 0.134 Uiso 0.67(3) 1 calc R U P A 1
H43C H 1.293665 0.640611 0.088045 0.134 Uiso 0.67(3) 1 calc R U P A 1
C42B C 1.144(2) 0.576(2) 0.1214(14) 0.062(7) Uani 0.33(3) 1 d . . P A 2
H42C H 1.194680 0.526605 0.094580 0.075 Uiso 0.33(3) 1 calc R U P A 2
H42D H 1.192256 0.597294 0.177005 0.075 Uiso 0.33(3) 1 calc R U P A 2
C43B C 1.147(4) 0.641(3) 0.084(2) 0.092(9) Uani 0.33(3) 1 d . . P A 2
H43D H 1.089363 0.618670 0.030209 0.138 Uiso 0.33(3) 1 calc R U P A 2
H43E H 1.256696 0.657654 0.083467 0.138 Uiso 0.33(3) 1 calc R U P A 2
H43F H 1.098041 0.688873 0.112579 0.138 Uiso 0.33(3) 1 calc R U 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
P1A F7A 1.594(3) . ?
P1A F2A 1.591(3) . ?
P1A F6A 1.597(2) . ?
P1A F5A 1.588(3) . ?
P1A F4A 1.588(2) . ?
P1A F3A 1.579(3) . ?
P1B F4B 1.580(3) . ?
P1B F7B 1.595(3) . ?
P1B F3B 1.573(3) . ?
P1B F5B 1.580(3) . ?
P1B F6B 1.569(3) . ?
P1B F2B 1.565(3) . ?
O47 C45 1.327(4) . ?
O47 C48 1.462(5) . ?
O46 C45 1.198(4) . ?
O35 C33 1.324(5) . ?
O35 C36 1.458(5) . ?
N10 C9 1.370(4) . ?
N10 C11 1.332(4) . ?
N23 C22 1.348(5) . ?
N23 C38 1.484(4) . ?
N23 C24 1.338(5) . ?
N29 C28 1.339(5) . ?
N29 C44 1.466(5) . ?
N29 C30 1.355(5) . ?
N14 C13 1.332(5) . ?
N14 C15 1.347(4) . ?
N18 C17 1.353(4) . ?
N18 C7 1.335(5) . ?
N16 C17 1.351(5) . ?
N16 C15 1.338(5) . ?
N1 C2 1.353(5) . ?
N1 C6 1.337(5) . ?
N1 C32 1.478(5) . ?
N8 C9 1.352(4) . ?
N8 C7 1.348(4) . ?
N12 C13 1.370(4) . ?
N12 C11 1.327(5) . ?
O5D C6D 1.406(6) . ?
O5D C4D 1.434(6) . ?
O2D C3D 1.411(7) . ?
O2D C1D 1.415(6) . ?
O5C C4C 1.403(6) . ?
O5C C6C 1.433(6) . ?
O40 C39 1.193(5) . ?
O41 C39 1.321(5) . ?
O41 C42A 1.521(11) . ?
O41 C42B 1.490(17) . ?
O34 C33 1.211(5) . ?
C17 C19 1.412(5) . ?
C19 C13 1.406(5) . ?
C19 C9 1.392(5) . ?
C26 C15 1.485(5) . ?
C26 C31 1.396(5) . ?
C26 C27 1.387(5) . ?
C7 C4 1.498(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(5) . ?
C20 C11 1.511(5) . ?
C20 C25 1.384(5) . ?
C20 C21 1.382(5) . ?
O2C C3C 1.460(7) . ?
O2C C1C 1.379(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.369(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.365(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C2 1.366(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.369(5) . ?
C4 C5 1.395(5) . ?
C45 C44 1.521(6) . ?
C2 H2 0.9500 . ?
C21 H21 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.488(6) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C6 H6 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.491(6) . ?
C27 H27 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.497(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.470(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(7) . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.447(9) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.46(2) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.51(5) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 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
F7A P1A F6A 90.23(14) . . ?
F2A P1A F7A 89.47(14) . . ?
F2A P1A F6A 89.90(13) . . ?
F5A P1A F7A 179.20(16) . . ?
F5A P1A F2A 89.75(16) . . ?
F5A P1A F6A 89.94(15) . . ?
F5A P1A F4A 90.33(15) . . ?
F4A P1A F7A 89.50(15) . . ?
F4A P1A F2A 89.87(14) . . ?
F4A P1A F6A 179.64(17) . . ?
F3A P1A F7A 90.24(15) . . ?
F3A P1A F2A 179.30(14) . . ?
F3A P1A F6A 89.46(13) . . ?
F3A P1A F5A 90.54(16) . . ?
F3A P1A F4A 90.77(14) . . ?
F4B P1B F7B 88.44(15) . . ?
F3B P1B F4B 90.21(16) . . ?
F3B P1B F7B 89.26(17) . . ?
F3B P1B F5B 90.45(19) . . ?
F5B P1B F4B 89.72(17) . . ?
F5B P1B F7B 178.14(18) . . ?
F6B P1B F4B 179.58(18) . . ?
F6B P1B F7B 91.42(19) . . ?
F6B P1B F3B 89.39(17) . . ?
F6B P1B F5B 90.4(2) . . ?
F2B P1B F4B 90.45(17) . . ?
F2B P1B F7B 89.7(2) . . ?
F2B P1B F3B 178.8(2) . . ?
F2B P1B F5B 90.6(2) . . ?
F2B P1B F6B 89.95(19) . . ?
C45 O47 C48 115.4(3) . . ?
C33 O35 C36 116.8(4) . . ?
C11 N10 C9 113.7(3) . . ?
C22 N23 C38 119.4(3) . . ?
C24 N23 C22 121.4(3) . . ?
C24 N23 C38 119.1(3) . . ?
C28 N29 C44 119.9(3) . . ?
C28 N29 C30 120.9(3) . . ?
C30 N29 C44 118.9(3) . . ?
C13 N14 C15 114.9(3) . . ?
C7 N18 C17 114.9(3) . . ?
C15 N16 C17 115.1(3) . . ?
C2 N1 C32 119.5(3) . . ?
C6 N1 C2 121.4(3) . . ?
C6 N1 C32 119.1(3) . . ?
C7 N8 C9 114.4(3) . . ?
C11 N12 C13 114.8(3) . . ?
C6D O5D C4D 114.3(4) . . ?
C3D O2D C1D 112.9(4) . . ?
C4C O5C C6C 112.7(4) . . ?
C39 O41 C42A 110.1(7) . . ?
C39 O41 C42B 131.2(11) . . ?
N18 C17 C19 119.5(3) . . ?
N16 C17 N18 120.3(3) . . ?
N16 C17 C19 120.2(3) . . ?
C13 C19 C17 118.9(3) . . ?
C9 C19 C17 120.4(3) . . ?
C9 C19 C13 120.7(3) . . ?
N14 C13 N12 120.0(3) . . ?
N14 C13 C19 121.2(3) . . ?
N12 C13 C19 118.8(3) . . ?
C31 C26 C15 119.5(3) . . ?
C27 C26 C15 122.5(3) . . ?
C27 C26 C31 118.0(3) . . ?
N10 C9 C19 120.2(3) . . ?
N8 C9 N10 119.6(3) . . ?
N8 C9 C19 120.2(3) . . ?
N18 C7 N8 130.6(3) . . ?
N18 C7 C4 115.2(3) . . ?
N8 C7 C4 114.3(3) . . ?
N29 C28 H28 119.4 . . ?
N29 C28 C27 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C25 C20 C11 119.6(3) . . ?
C21 C20 C11 121.8(3) . . ?
C21 C20 C25 118.6(3) . . ?
N10 C11 C20 114.8(3) . . ?
N12 C11 N10 131.7(3) . . ?
N12 C11 C20 113.5(3) . . ?
N14 C15 C26 114.7(3) . . ?
N16 C15 N14 129.8(3) . . ?
N16 C15 C26 115.5(3) . . ?
C1C O2C C3C 115.8(5) . . ?
N23 C22 H22 120.0 . . ?
N23 C22 C21 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C3 C4 C7 121.1(3) . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 C7 120.1(3) . . ?
O47 C45 C44 109.5(3) . . ?
O46 C45 O47 125.8(4) . . ?
O46 C45 C44 124.7(3) . . ?
N1 C2 C3 119.9(3) . . ?
N1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N23 C38 H38A 109.7 . . ?
N23 C38 H38B 109.7 . . ?
N23 C38 C39 109.7(3) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
N23 C24 C25 120.0(3) . . ?
N23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
N29 C44 C45 108.8(3) . . ?
N29 C44 H44A 109.9 . . ?
N29 C44 H44B 109.9 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N1 C6 C5 120.8(3) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N29 C30 C31 119.8(4) . . ?
N29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N1 C32 H32A 109.7 . . ?
N1 C32 H32B 109.7 . . ?
N1 C32 C33 110.0(3) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
O35 C33 C32 109.4(4) . . ?
O34 C33 O35 125.7(4) . . ?
O34 C33 C32 124.9(4) . . ?
O40 C39 O41 125.4(5) . . ?
O40 C39 C38 126.0(4) . . ?
O41 C39 C38 108.6(4) . . ?
O47 C48 H48A 110.4 . . ?
O47 C48 H48B 110.4 . . ?
O47 C48 C49 106.5(4) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
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 . . ?
O2D C3D H3DA 109.7 . . ?
O2D C3D H3DB 109.7 . . ?
O2D C3D C4D 110.0(4) . . ?
H3DA C3D H3DB 108.2 . . ?
C4D C3D H3DA 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
O35 C36 H36A 109.8 . . ?
O35 C36 H36B 109.8 . . ?
O35 C36 C37 109.6(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
O5D C6D H6DA 109.5 . . ?
O5D C6D H6DB 109.5 . . ?
O5D C6D H6DC 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
O2C C3C H3CA 109.5 . . ?
O2C C3C H3CB 109.5 . . ?
H3CA C3C H3CB 108.1 . . ?
C4C C3C O2C 110.6(4) . . ?
C4C C3C H3CA 109.5 . . ?
C4C C3C H3CB 109.5 . . ?
O5D C4D C3D 112.5(4) . . ?
O5D C4D H4DA 109.1 . . ?
O5D C4D H4DB 109.1 . . ?
C3D C4D H4DA 109.1 . . ?
C3D C4D H4DB 109.1 . . ?
H4DA C4D H4DB 107.8 . . ?
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 . . ?
O5C C4C C3C 109.4(5) . . ?
O5C C4C H4CA 109.8 . . ?
O5C C4C H4CB 109.8 . . ?
C3C C4C H4CA 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.2 . . ?
O5C C6C H6CA 109.5 . . ?
O5C C6C H6CB 109.5 . . ?
O5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
O2D C1D H1DA 109.5 . . ?
O2D C1D H1DB 109.5 . . ?
O2D C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O41 C42A H42A 110.8 . . ?
O41 C42A H42B 110.8 . . ?
H42A C42A H42B 108.9 . . ?
C43A C42A O41 104.5(12) . . ?
C43A C42A H42A 110.8 . . ?
C43A C42A H42B 110.8 . . ?
O2C C1C H1CA 109.5 . . ?
O2C C1C H1CB 109.5 . . ?
O2C C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O41 C42B H42C 112.2 . . ?
O41 C42B H42D 112.2 . . ?
O41 C42B C43B 98(2) . . ?
H42C C42B H42D 109.8 . . ?
C43B C42B H42C 112.2 . . ?
C43B C42B H42D 112.2 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O47 C45 C44 N29 176.3(3) . . . . ?
O46 C45 C44 N29 -2.3(5) . . . . ?
N23 C22 C21 C20 -0.5(6) . . . . ?
N23 C38 C39 O40 -19.6(7) . . . . ?
N23 C38 C39 O41 162.1(4) . . . . ?
N29 C28 C27 C26 -0.2(6) . . . . ?
N18 C17 C19 C13 177.7(3) . . . . ?
N18 C17 C19 C9 -1.2(5) . . . . ?
N18 C7 C4 C3 -171.9(4) . . . . ?
N18 C7 C4 C5 9.4(5) . . . . ?
N16 C17 C19 C13 -1.2(5) . . . . ?
N16 C17 C19 C9 179.9(3) . . . . ?
N1 C32 C33 O35 179.7(3) . . . . ?
N1 C32 C33 O34 -0.2(6) . . . . ?
N8 C7 C4 C3 7.7(5) . . . . ?
N8 C7 C4 C5 -171.0(4) . . . . ?
O2D C3D C4D O5D -59.4(6) . . . . ?
C17 N18 C7 N8 0.4(6) . . . . ?
C17 N18 C7 C4 179.9(3) . . . . ?
C17 N16 C15 N14 -1.4(6) . . . . ?
C17 N16 C15 C26 176.4(3) . . . . ?
C17 C19 C13 N14 0.4(5) . . . . ?
C17 C19 C13 N12 -178.5(3) . . . . ?
C17 C19 C9 N10 -179.9(3) . . . . ?
C17 C19 C9 N8 0.5(6) . . . . ?
C13 N14 C15 N16 0.6(6) . . . . ?
C13 N14 C15 C26 -177.3(3) . . . . ?
C13 N12 C11 N10 0.3(6) . . . . ?
C13 N12 C11 C20 -179.9(3) . . . . ?
C13 C19 C9 N10 1.3(6) . . . . ?
C13 C19 C9 N8 -178.3(3) . . . . ?
C26 C31 C30 N29 1.4(6) . . . . ?
C9 N10 C11 N12 1.2(6) . . . . ?
C9 N10 C11 C20 -178.6(3) . . . . ?
C9 N8 C7 N18 -1.0(6) . . . . ?
C9 N8 C7 C4 179.5(3) . . . . ?
C9 C19 C13 N14 179.2(4) . . . . ?
C9 C19 C13 N12 0.3(5) . . . . ?
C7 N18 C17 N16 179.6(3) . . . . ?
C7 N18 C17 C19 0.7(5) . . . . ?
C7 N8 C9 N10 -179.1(3) . . . . ?
C7 N8 C9 C19 0.5(5) . . . . ?
C7 C4 C5 C6 -179.3(4) . . . . ?
C28 N29 C44 C45 -81.3(4) . . . . ?
C28 N29 C30 C31 0.0(6) . . . . ?
C20 C25 C24 N23 -0.3(6) . . . . ?
C11 N10 C9 N8 177.7(3) . . . . ?
C11 N10 C9 C19 -1.9(5) . . . . ?
C11 N12 C13 N14 -180.0(3) . . . . ?
C11 N12 C13 C19 -1.1(5) . . . . ?
C11 C20 C25 C24 -178.3(4) . . . . ?
C11 C20 C21 C22 178.7(4) . . . . ?
C15 N14 C13 N12 178.9(3) . . . . ?
C15 N14 C13 C19 0.0(5) . . . . ?
C15 N16 C17 N18 -177.3(3) . . . . ?
C15 N16 C17 C19 1.6(5) . . . . ?
C15 C26 C31 C30 176.1(4) . . . . ?
C15 C26 C27 C28 -176.7(3) . . . . ?
O2C C3C C4C O5C -69.8(6) . . . . ?
C22 N23 C38 C39 75.5(5) . . . . ?
C22 N23 C24 C25 -0.1(6) . . . . ?
C25 C20 C11 N10 174.6(3) . . . . ?
C25 C20 C11 N12 -5.2(5) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C31 C26 C15 N14 15.0(5) . . . . ?
C31 C26 C15 N16 -163.2(3) . . . . ?
C31 C26 C27 C28 1.5(6) . . . . ?
C4 C3 C2 N1 0.6(6) . . . . ?
C4 C5 C6 N1 -0.4(6) . . . . ?
C45 O47 C48 C49 173.3(3) . . . . ?
C2 N1 C6 C5 -1.1(6) . . . . ?
C2 N1 C32 C33 -85.7(4) . . . . ?
C2 C3 C4 C7 179.3(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C21 C20 C11 N10 -3.9(5) . . . . ?
C21 C20 C11 N12 176.3(4) . . . . ?
C21 C20 C25 C24 0.2(6) . . . . ?
C38 N23 C22 C21 -175.9(4) . . . . ?
C38 N23 C24 C25 176.3(4) . . . . ?
C24 N23 C22 C21 0.5(6) . . . . ?
C24 N23 C38 C39 -100.9(4) . . . . ?
C44 N29 C28 C27 172.6(4) . . . . ?
C44 N29 C30 C31 -173.2(4) . . . . ?
C6 N1 C2 C3 1.1(6) . . . . ?
C6 N1 C32 C33 91.0(4) . . . . ?
C30 N29 C28 C27 -0.6(6) . . . . ?
C30 N29 C44 C45 92.1(4) . . . . ?
C32 N1 C2 C3 177.7(4) . . . . ?
C32 N1 C6 C5 -177.8(4) . . . . ?
C27 C26 C15 N14 -166.8(3) . . . . ?
C27 C26 C15 N16 15.0(5) . . . . ?
C27 C26 C31 C30 -2.1(6) . . . . ?
C33 O35 C36 C37 76.9(5) . . . . ?
C39 O41 C42A C43A -172.4(16) . . . . ?
C39 O41 C42B C43B -109(2) . . . . ?
C48 O47 C45 O46 -1.3(5) . . . . ?
C48 O47 C45 C44 -179.9(3) . . . . ?
C36 O35 C33 O34 11.2(7) . . . . ?
C36 O35 C33 C32 -168.6(4) . . . . ?
C6D O5D C4D C3D -84.8(5) . . . . ?
C6C O5C C4C C3C 175.3(5) . . . . ?
C1D O2D C3D C4D -177.6(4) . . . . ?
C42A O41 C39 O40 -9.9(10) . . . . ?
C42A O41 C39 C38 168.4(8) . . . . ?
C1C O2C C3C C4C 171.2(6) . . . . ?
C42B O41 C39 O40 21.6(18) . . . . ?
C42B O41 C39 C38 -160.1(17) . . . . ?

_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 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.450
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_Me3TPHAP
_database_code_depnum_ccdc_archive 'CCDC 2008279'
loop_
_audit_author_name
_audit_author_address
'Krittanun Deekamwong'
;Tokyo Institute of Technology
Thailand
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_vrf_PLAT084_ALERT_3_B           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Data quality is not good enough. This data set is the best among several measurements.
;

_vrf_PLAT250_ALERT_2_B           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.5 Note
RESPONSE: Because the crystal was unstable under visible light, there are possible of partial disorder to make some U value large. However, this do not affect the total result.
;

_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3


_chemical_name_common            ?
_chemical_name_systematic        'Methyl TPHAP'
_chemical_formula_moiety         'C25 H21 N9, 2(F6 P), 0.5(O)'
_chemical_formula_sum            'C25 H21 F12 N9 O0.50 P2'
_chemical_formula_weight         745.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H22N9P2F12
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.1313(6)
_cell_length_b                   17.1313(6)
_cell_length_c                   20.8643(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6123.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11750
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.1160
_cell_measurement_theta_min      1.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159053000
_diffrn_orient_matrix_UB_12      -0.0382075000
_diffrn_orient_matrix_UB_13      0.0007371000
_diffrn_orient_matrix_UB_21      0.0060908000
_diffrn_orient_matrix_UB_22      0.0015820000
_diffrn_orient_matrix_UB_23      -0.0336048000
_diffrn_orient_matrix_UB_31      0.0377401000
_diffrn_orient_matrix_UB_32      0.0158616000
_diffrn_orient_matrix_UB_33      0.0051001000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2142
_reflns_number_total             3642
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3326
_refine_ls_wR_factor_ref         0.3747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5) P1C(0.25) F2C(0.5) F3C(0.25)
 F4C(0.25) F5C(0.5) O1(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C17(H17), C18(H18)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2093(4) 1.0201(5) 0.1528(2) 0.090(2) Uani 1 1 d . . . . .
H1A H 0.195624 1.074488 0.153536 0.135 Uiso 1 1 calc R U . . .
H1B H 0.162880 0.989358 0.147463 0.135 Uiso 1 1 calc R U . . .
H1C H 0.244243 1.010393 0.117727 0.135 Uiso 1 1 calc R U . . .
N2 N 0.2482(3) 0.9986(3) 0.21440(17) 0.0632(13) Uani 1 1 d . . . . .
C3 C 0.3185(3) 0.9680(3) 0.21459(19) 0.0553(13) Uani 1 1 d . . . . .
H3 H 0.342750 0.957025 0.175759 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3574(3) 0.9517(3) 0.27144(19) 0.0548(13) Uani 1 1 d . . . . .
H4 H 0.408005 0.932168 0.270373 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3211(3) 0.9642(3) 0.32929(18) 0.0508(12) Uani 1 1 d . . . . .
C6 C 0.2459(3) 0.9939(4) 0.3272(2) 0.0667(16) Uani 1 1 d . . . . .
H6 H 0.218728 1.001367 0.365249 0.080 Uiso 1 1 calc R U . . .
C7 C 0.2107(3) 1.0127(4) 0.2701(2) 0.0719(17) Uani 1 1 d . . . . .
H7 H 0.161138 1.034927 0.269759 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3618(3) 0.9464(3) 0.39072(17) 0.0516(12) Uani 1 1 d . . . . .
N9 N 0.3185(2) 0.9617(3) 0.44346(14) 0.0551(11) Uani 1 1 d . . . . .
C10 C 0.3566(4) 0.9469(4) 0.500000 0.0568(18) Uani 1 2 d S T P . .
C11 C 0.4317(4) 0.9200(4) 0.500000 0.0500(16) Uani 1 2 d S T P . .
C12 C 0.4722(3) 0.9069(3) 0.44183(17) 0.0503(12) Uani 1 1 d . . . . .
N13 N 0.4341(2) 0.9206(2) 0.38531(14) 0.0493(10) Uani 1 1 d . . . . .
N14 N 0.5458(3) 0.8822(2) 0.44175(14) 0.0541(11) Uani 1 1 d . . . . .
C15 C 0.5783(4) 0.8716(4) 0.500000 0.0552(18) Uani 1 2 d S T P . .
C16 C 0.6637(4) 0.8543(4) 0.500000 0.0507(16) Uani 1 2 d S T P . .
C17 C 0.7052(3) 0.8474(3) 0.55724(19) 0.0604(14) Uani 1 1 d . . . . .
H17 H 0.678815 0.846113 0.596161 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7848(4) 0.8427(3) 0.55601(19) 0.0638(15) Uani 1 1 d . . . . .
H18 H 0.812146 0.839036 0.594411 0.077 Uiso 1 1 calc R U . . .
N19 N 0.8248(4) 0.8431(3) 0.500000 0.0564(15) Uani 1 2 d S T P . .
C20 C 0.9097(5) 0.8488(6) 0.500000 0.076(2) Uani 1 2 d S T P . .
H20A H 0.928587 0.845986 0.456749 0.114 Uiso 0.5 1 calc R U P . .
H20B H 0.931225 0.806578 0.524527 0.114 Uiso 0.5 1 calc R U P . .
H20C H 0.925133 0.897610 0.518723 0.114 Uiso 0.5 1 calc R U P . .
P1A P 0.000000 1.000000 0.35461(11) 0.0620(8) Uani 1 4 d S T P . .
F2A F 0.0686(2) 1.06370(18) 0.35478(14) 0.0731(10) Uani 1 1 d . . . . .
F3A F 0.000000 1.000000 0.2781(2) 0.0788(19) Uani 1 4 d S T P . .
F4A F 0.000000 1.000000 0.4316(2) 0.0732(18) Uani 1 4 d S T P . .
P1B P 0.250000 0.750000 0.250000 0.0836(9) Uani 1 2 d S . P . .
F2B F 0.2989(3) 0.6737(3) 0.2640(2) 0.1191(16) Uani 1 1 d . . . . .
F3B F 0.2203(3) 0.7120(3) 0.18582(19) 0.1270(19) Uani 1 1 d . . . . .
F4B F 0.3225(3) 0.7885(2) 0.2126(2) 0.1150(17) Uani 1 1 d . . . . .
P1C P 0.1322(5) 1.1233(3) 0.000000 0.099(2) Uani 0.5 2 d S T P A 1
F2C F 0.0903(5) 1.0780(4) 0.0539(3) 0.091(2) Uani 0.5 1 d . . P A 1
F3C F 0.0736(9) 1.1890(6) 0.000000 0.114(4) Uani 0.5 2 d S T P A 1
F4C F 0.2013(6) 1.0582(6) 0.000000 0.083(3) Uani 0.5 2 d S T P A 1
F5C F 0.1817(7) 1.1690(5) 0.0540(3) 0.125(4) Uani 0.5 1 d . . P A 1
O1 O 0.224(3) 1.1383(11) 0.000000 0.25(2) Uani 0.5 2 d S T P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N2 1.495(6) . ?
N2 C3 1.313(7) . ?
N2 C7 1.349(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.385(7) . ?
C5 C8 1.491(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C7 H7 0.9300 . ?
C8 N9 1.353(5) . ?
C8 N13 1.321(6) . ?
N9 C10 1.373(5) . ?
C10 C11 1.366(10) . ?
C11 C12 1.416(5) 10_556 ?
C11 C12 1.416(5) . ?
C12 N13 1.368(5) . ?
C12 N14 1.330(6) . ?
N14 C15 1.349(4) . ?
C15 C16 1.494(10) . ?
C16 C17 1.395(6) . ?
C16 C17 1.395(6) 10_556 ?
C17 H17 0.9300 . ?
C17 C18 1.366(8) . ?
C18 H18 0.9300 . ?
C18 N19 1.354(5) . ?
N19 C20 1.458(10) . ?
C20 H20A 0.960(10) 10_556 ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20B 0.96(6) 10_556 ?
C20 H20C 0.96(5) 10_556 ?
C20 H20C 0.9600 . ?
P1A F2A 1.604(3) 2_575 ?
P1A F2A 1.604(3) 3_665 ?
P1A F2A 1.604(3) 4_465 ?
P1A F2A 1.604(3) . ?
P1A F3A 1.597(5) . ?
P1A F4A 1.606(5) . ?
P1B F2B 1.580(5) . ?
P1B F2B 1.580(5) 13_565 ?
P1B F3B 1.573(4) 13_565 ?
P1B F3B 1.574(4) . ?
P1B F4B 1.608(4) . ?
P1B F4B 1.608(4) 13_565 ?
P1C F2C 1.543(9) 10 ?
P1C F2C 1.543(9) . ?
P1C F3C 1.508(13) . ?
P1C F4C 1.627(13) . ?
P1C F5C 1.614(10) . ?
P1C F5C 1.614(10) 10 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
C3 N2 C1 120.7(4) . . ?
C3 N2 C7 120.4(4) . . ?
C7 N2 C1 118.9(5) . . ?
N2 C3 H3 119.2 . . ?
N2 C3 C4 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 C8 120.7(5) . . ?
C6 C5 C8 122.5(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
N2 C7 C6 119.7(5) . . ?
N2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N9 C8 C5 113.8(4) . . ?
N13 C8 C5 115.7(3) . . ?
N13 C8 N9 130.5(4) . . ?
C8 N9 C10 113.7(5) . . ?
N9 C10 N9 118.5(7) . 10_556 ?
C11 C10 N9 120.7(3) . . ?
C11 C10 N9 120.7(3) . 10_556 ?
C10 C11 C12 121.0(3) . 10_556 ?
C10 C11 C12 121.0(3) . . ?
C12 C11 C12 118.0(6) 10_556 . ?
N13 C12 C11 118.5(5) . . ?
N14 C12 C11 121.1(4) . . ?
N14 C12 N13 120.4(4) . . ?
C8 N13 C12 115.5(3) . . ?
C12 N14 C15 115.6(4) . . ?
N14 C15 N14 128.6(7) . 10_556 ?
N14 C15 C16 115.5(3) . . ?
N14 C15 C16 115.5(3) 10_556 . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 C15 121.1(3) 10_556 . ?
C17 C16 C17 117.7(7) . 10_556 ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.3 . . ?
N19 C18 C17 121.3(4) . . ?
N19 C18 H18 119.3 . . ?
C18 N19 C18 119.3(7) 10_556 . ?
C18 N19 C20 120.3(3) 10_556 . ?
C18 N19 C20 120.3(3) . . ?
N19 C20 H20A 109.5 . . ?
N19 C20 H20A 109.5(2) . 10_556 ?
N19 C20 H20B 109.5 . . ?
N19 C20 H20B 109.5(13) . 10_556 ?
N19 C20 H20C 109.5(11) . 10_556 ?
N19 C20 H20C 109.5 . . ?
H20A C20 H20A 140.1 . 10_556 ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 10_556 10_556 ?
H20A C20 H20B 48.0 . 10_556 ?
H20A C20 H20C 109.5 . . ?
H20A C20 H20C 64.4 . 10_556 ?
H20A C20 H20C 109.5 10_556 10_556 ?
H20B C20 H20A 48.0 . 10_556 ?
H20B C20 H20B 64.4 . 10_556 ?
H20B C20 H20C 109.5 10_556 10_556 ?
H20B C20 H20C 140.1 . 10_556 ?
H20B C20 H20C 109.5 . . ?
H20C C20 H20A 64.4 . 10_556 ?
H20C C20 H20B 140.1 . 10_556 ?
H20C C20 H20C 48.0 . 10_556 ?
F2A P1A F2A 90.000(2) 4_465 . ?
F2A P1A F2A 179.7(2) 2_575 . ?
F2A P1A F2A 90.000(1) 2_575 4_465 ?
F2A P1A F2A 90.000(1) 3_665 . ?
F2A P1A F2A 90.000(2) 2_575 3_665 ?
F2A P1A F2A 179.7(2) 4_465 3_665 ?
F2A P1A F4A 89.87(12) . . ?
F2A P1A F4A 89.87(12) 3_665 . ?
F2A P1A F4A 89.87(12) 4_465 . ?
F2A P1A F4A 89.87(12) 2_575 . ?
F3A P1A F2A 90.13(12) . 4_465 ?
F3A P1A F2A 90.13(12) . 2_575 ?
F3A P1A F2A 90.13(12) . 3_665 ?
F3A P1A F2A 90.13(12) . . ?
F3A P1A F4A 180.0 . . ?
F2B P1B F2B 180.0 13_565 . ?
F2B P1B F4B 91.1(2) 13_565 13_565 ?
F2B P1B F4B 91.1(2) . . ?
F2B P1B F4B 88.9(2) . 13_565 ?
F2B P1B F4B 88.9(2) 13_565 . ?
F3B P1B F2B 89.3(3) 13_565 13_565 ?
F3B P1B F2B 90.7(3) 13_565 . ?
F3B P1B F2B 89.3(3) . . ?
F3B P1B F2B 90.7(3) . 13_565 ?
F3B P1B F3B 180.0 13_565 . ?
F3B P1B F4B 90.4(2) 13_565 13_565 ?
F3B P1B F4B 89.6(2) . 13_565 ?
F3B P1B F4B 90.4(2) . . ?
F3B P1B F4B 89.6(2) 13_565 . ?
F4B P1B F4B 180.0 13_565 . ?
F2C P1C F2C 93.6(7) 10 . ?
F2C P1C F4C 89.7(4) 10 . ?
F2C P1C F4C 89.7(4) . . ?
F2C P1C F5C 176.0(7) 10 . ?
F2C P1C F5C 88.8(4) 10 10 ?
F2C P1C F5C 88.8(4) . . ?
F2C P1C F5C 176.0(7) . 10 ?
F3C P1C F2C 93.8(6) . . ?
F3C P1C F2C 93.8(6) . 10 ?
F3C P1C F4C 175.0(9) . . ?
F3C P1C F5C 89.3(6) . 10 ?
F3C P1C F5C 89.3(6) . . ?
F5C P1C F4C 87.1(6) . . ?
F5C P1C F4C 87.2(6) 10 . ?
F5C P1C F5C 88.6(8) 10 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C3 C4 176.4(5) . . . . ?
C1 N2 C7 C6 -179.4(5) . . . . ?
N2 C3 C4 C5 2.9(8) . . . . ?
C3 N2 C7 C6 -0.7(9) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3 C4 C5 C8 179.6(4) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C4 C5 C8 N9 -179.9(5) . . . . ?
C4 C5 C8 N13 1.9(7) . . . . ?
C5 C6 C7 N2 3.1(9) . . . . ?
C5 C8 N9 C10 -178.7(5) . . . . ?
C5 C8 N13 C12 177.8(4) . . . . ?
C6 C5 C8 N9 0.2(7) . . . . ?
C6 C5 C8 N13 -178.0(5) . . . . ?
C7 N2 C3 C4 -2.3(8) . . . . ?
C8 C5 C6 C7 177.5(5) . . . . ?
C8 N9 C10 N9 178.8(4) . . . 10_556 ?
C8 N9 C10 C11 0.8(9) . . . . ?
N9 C8 N13 C12 -0.1(8) . . . . ?
N9 C10 C11 C12 -0.1(10) 10_556 . . 10_556 ?
N9 C10 C11 C12 178.0(5) . . . 10_556 ?
N9 C10 C11 C12 0.1(10) . . . . ?
N9 C10 C11 C12 -178.0(5) 10_556 . . . ?
C10 C11 C12 N13 -1.0(9) . . . . ?
C10 C11 C12 N14 178.8(6) . . . . ?
C11 C12 N13 C8 1.0(7) . . . . ?
C11 C12 N14 C15 -0.7(8) . . . . ?
C12 C11 C12 N13 -178.9(3) 10_556 . . . ?
C12 C11 C12 N14 0.8(10) 10_556 . . . ?
C12 N14 C15 N14 0.6(11) . . . 10_556 ?
C12 N14 C15 C16 -172.1(5) . . . . ?
N13 C8 N9 C10 -0.8(8) . . . . ?
N13 C12 N14 C15 179.0(5) . . . . ?
N14 C12 N13 C8 -178.8(4) . . . . ?
N14 C15 C16 C17 1.9(10) 10_556 . . . ?
N14 C15 C16 C17 -175.6(5) 10_556 . . 10_556 ?
N14 C15 C16 C17 175.6(5) . . . . ?
N14 C15 C16 C17 -1.9(10) . . . 10_556 ?
C15 C16 C17 C18 -170.7(6) . . . . ?
C16 C17 C18 N19 -1.1(9) . . . . ?
C17 C16 C17 C18 6.9(10) 10_556 . . . ?
C17 C18 N19 C18 -4.8(11) . . . 10_556 ?
C17 C18 N19 C20 171.5(6) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.639
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_MethylptoluateTPHAP
_database_code_depnum_ccdc_archive 'CCDC 2008208'
loop_
_audit_author_name
_audit_author_address
'Krittanun Deekamwong'
;Tokyo Institute of Technology
Thailand
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_vrf_RINTA01_ALERT_3_B           
;
PROBLEM: The value of Rint is greater than 0.18 .... Rint given   0.200
RESPONSE: Data quality is not good enough. This data set is the best among several measurements.
;

_vrf_PLAT020_ALERT_3_B           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.200 Report
RESPONSE: This data set is the best among several measurements, but data quality is not good enough.
;

_vrf_PLAT0213_ALERT_2_B          
;
PROBLEM: Atom C66             has ADP max/min Ratio .....        4.1 prolat
	 Atom C75             has ADP max/min Ratio .....        4.6 oblate
RESPONSE: Data quality is not good enough. these alert occurred because of non ideal anisotropic shape of atom C66 and C75 on the main structure. 
          However, these assigned atoms is correct. 
;

_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O7W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O8W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O9W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O10W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O11W Check
         Isolated Oxygen Atom (H-atoms Missing ?) .......        O12W Check
RESPONSE: These oxygen atom corresponding to water molecules. Because data quality is not good enough, we can not assign these protons.
;

_vrf_PLAT0314_ALERT_3_B          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01824 Ang.  
RESPONSE: Data quality is not good enough. Some disordering atom may affect on precision of C-C bonds   
;

_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact  O1W      ..O3W      .       2.81 Ang.  
                                             x,y,z  =      1_555 Check 
	 Short Inter D...A Contact  O2W      ..O3W      .       2.75 Ang.  
                                             x,y,z  =      1_555 Check 
	 Short Inter D...A Contact  O10W     ..O11W     .       2.73 Ang.  
                                             x,y,z  =      1_555 Check 
RESPONSE: They are possible contact distances
;

_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Methyl p-toluate TPHAP'
_chemical_formula_moiety         '2(Br), 5.903(O), C49 H39 N9 O6'
_chemical_formula_sum            'C49 H39 Br2 N9 O11.90'
_chemical_formula_weight         1104.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.8313(4)
_cell_length_b                   24.9650(13)
_cell_length_c                   26.4024(13)
_cell_angle_alpha                75.376(4)
_cell_angle_beta                 84.342(4)
_cell_angle_gamma                88.140(4)
_cell_volume                     4970.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10678
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.7430
_cell_measurement_theta_min      2.3720
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1937
_diffrn_reflns_av_unetI/netI     0.2251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   30.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   30.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   30.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50   30.00    --  -20.00  45.00 240.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0513309000
_diffrn_orient_matrix_UB_12      -0.0178055000
_diffrn_orient_matrix_UB_13      0.0206818000
_diffrn_orient_matrix_UB_21      0.0704334000
_diffrn_orient_matrix_UB_22      -0.0047569000
_diffrn_orient_matrix_UB_23      0.0155682000
_diffrn_orient_matrix_UB_31      -0.0262438000
_diffrn_orient_matrix_UB_32      0.0228599000
_diffrn_orient_matrix_UB_33      0.0103709000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7475
_reflns_number_total             17624
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         17624
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.2463
_refine_ls_R_factor_gt           0.1177
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1442P)²+6.4280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.3372
_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. Rigid bond restraints
 C71, C66, C67, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C76 \\sim C75 \\sim C74 \\sim C94: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C66 \\sim C71 \\sim C67 \\sim C65: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O7W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(Br4B)=1-FVAR(1)
 Sof(Br4A)=Sof(O2W)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C86(H86A,H86B), C23(H23A,H23B), C9(H9A,H9B), C72(H72A,H72B),
 C58(H58A,H58B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C28(H28), C33(H33), C35(H35), C84(H84), C85(H85), C38(H38),
 C39(H39), C36(H36), C27(H27), C41(H41), C32(H32), C90(H90), C42(H42), C74(H74),
  C76(H76), C87(H87), C82(H82), C24(H24), C88(H88), C22(H22), C5(H5), C10(H10),
 C11(H11), C18(H18), C62(H62), C91(H91), C4(H4), C13(H13), C68(H68), C73(H73),
 C54(H54), C14(H14), C63(H63), C77(H77), C19(H19), C7(H7), C71(H71), C53(H53),
 C70(H70), C57(H57), C25(H25), C56(H56), C8(H8), C60(H60), C67(H67), C81(H81),
 C59(H59)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C50(H50A,H50B,H50C), C29(H29A,H29B,H29C), C15(H15A,H15B,
 H15C), C64(H64A,H64B,H64C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.18660(16) 1.19026(5) 0.74355(5) 0.0402(4) Uani 1 1 d . . . . .
Br2 Br 0.72907(16) 0.29127(5) 0.74665(5) 0.0412(4) Uani 1 1 d . . . . .
Br3 Br 0.97034(18) 0.76778(6) 0.94520(6) 0.0620(5) Uani 1 1 d . . . . .
Br4A Br 0.9754(2) 0.77551(7) 0.58877(7) 0.0575(7) Uani 0.807(4) 1 d . . P A 1
O1W O 0.6169(10) 0.4239(3) 0.7120(3) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.8837(11) 0.4327(4) 0.4926(4) 0.030(2) Uani 1 1 d . . . . .
N9 N 0.5451(11) 0.5767(4) 0.5408(4) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.8393(11) 0.5154(4) 0.4300(4) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.8344(11) -0.0159(4) 0.5736(4) 0.053(2) Uani 1 1 d . . . . .
N4 N 0.5821(11) 0.4903(4) 0.6059(4) 0.029(2) Uani 1 1 d . . . . .
N17 N 0.1995(11) 1.0677(4) 0.9106(4) 0.035(2) Uani 1 1 d . . . . .
O3W O 0.8431(11) 0.5036(4) 0.7243(3) 0.055(2) Uani 1 1 d . . . . .
O11W O 0.2610(12) 1.0556(3) 0.7869(3) 0.054(2) Uani 1 1 d . . . . .
N15 N 0.2003(11) 0.9896(4) 1.0676(4) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.8099(12) 0.6561(4) 0.2614(4) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.6650(11) 0.5885(4) 0.4541(4) 0.031(2) Uani 1 1 d . . . . .
O5 O 0.5994(12) 0.6149(4) 0.0043(4) 0.061(3) Uani 1 1 d . . . . .
N5 N 0.7543(12) 0.4194(4) 0.5822(4) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.3837(13) 0.9984(4) 0.8885(4) 0.037(2) Uani 1 1 d . . . . .
O1 O 0.4003(11) 0.7355(4) 0.8836(4) 0.060(3) Uani 1 1 d . . . . .
N2 N 1.1147(11) 0.2515(4) 0.5803(4) 0.033(2) Uani 1 1 d . . . . .
N14 N 0.3901(11) 0.9192(4) 1.0453(4) 0.033(2) Uani 1 1 d . . . . .
N16 N 0.1108(11) 1.0643(4) 1.0010(4) 0.032(2) Uani 1 1 d . . . . .
N11 N 0.2867(13) 0.8617(4) 1.2397(4) 0.039(3) Uani 1 1 d . . . . .
O5W O 0.4944(12) 0.7015(3) 0.4430(4) 0.063(3) Uani 1 1 d . . . . .
N13 N 0.4781(12) 0.9231(4) 0.9571(4) 0.039(3) Uani 1 1 d . . . . .
O4W O 0.6292(11) 0.8076(3) 1.0171(4) 0.059(3) Uani 1 1 d . . . . .
O7 O 0.6178(11) 0.6126(4) 0.8089(4) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.3743(13) 0.8128(4) 0.8194(4) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.5599(12) 0.6411(4) 0.7247(4) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.1664(11) 0.6041(4) 0.6917(4) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.8551(12) -0.0392(4) 0.6607(4) 0.056(3) Uani 1 1 d . . . . .
O11 O 0.0365(13) 1.4826(4) 0.9369(4) 0.067(3) Uani 1 1 d . . . . .
O2W O 0.9132(12) 0.5640(4) 0.6220(4) 0.047(3) Uani 0.807(4) 1 d . . P A 1
N12 N -0.2139(12) 1.2243(4) 0.9102(4) 0.034(2) Uani 1 1 d . . . . .
C45 C 0.8489(13) 0.4053(5) 0.5415(5) 0.029(3) Uani 1 1 d . . . . .
C21 C 1.1107(14) 0.1097(5) 0.6458(5) 0.035(3) Uani 1 1 d . . . . .
H21 H 1.157694 0.117531 0.674920 0.042 Uiso 1 1 calc R U . . .
N10 N 0.7972(13) 0.8882(4) 0.7990(4) 0.043(3) Uani 1 1 d . . . . .
O12 O 0.0270(14) 1.5121(4) 0.8500(4) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.5127(14) 0.5383(4) 0.0661(4) 0.071(3) Uani 1 1 d . . . . .
O9 O 0.6235(12) 1.0004(5) 1.4063(5) 0.072(3) Uani 1 1 d . . . . .
C28 C 1.0256(13) 0.2693(4) 0.6191(4) 0.029(3) Uani 1 1 d . . . . .
H28 H 1.027351 0.248693 0.654636 0.035 Uiso 1 1 calc R U . . .
C34 C 0.7600(13) 0.6592(5) 0.1681(5) 0.031(3) Uani 1 1 d . . . . .
C33 C 0.7759(14) 0.6863(5) 0.1153(5) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.827121 0.721892 0.104964 0.039 Uiso 1 1 calc R U . . .
C93 C 0.3864(15) 0.9429(5) 0.9946(5) 0.033(3) Uani 1 1 d . . . . .
C46 C 0.8138(14) 0.4839(5) 0.4793(5) 0.031(3) Uani 1 1 d . . . . .
C43 C 0.5223(13) 0.5415(5) 0.5881(5) 0.033(3) Uani 1 1 d . . . . .
C35 C 0.6839(14) 0.6082(5) 0.1826(5) 0.034(3) Uani 1 1 d . . . . .
H35 H 0.667531 0.589160 0.218682 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6434(13) 0.5572(5) 0.5037(5) 0.030(3) Uani 1 1 d . . . . .
C84 C -0.2304(15) 1.3671(5) 0.8504(5) 0.043(3) Uani 1 1 d . . . . .
H84 H -0.268469 1.361953 0.818882 0.051 Uiso 1 1 calc R U . . .
C94 C 0.2978(14) 0.9437(5) 1.0784(5) 0.032(3) Uani 1 1 d . U . . .
C85 C -0.1520(16) 1.4169(5) 0.8503(5) 0.042(3) Uani 1 1 d . . . . .
H85 H -0.138749 1.445501 0.818726 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6846(14) 0.6692(5) 0.2947(5) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.606378 0.698393 0.282521 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6701(13) 0.6405(5) 0.3462(4) 0.030(3) Uani 1 1 d . . . . .
H39 H 0.583764 0.651019 0.369825 0.036 Uiso 1 1 calc R U . . .
C97 C 0.2880(15) 1.0199(5) 0.9251(5) 0.036(3) Uani 1 1 d . . . . .
C40 C 0.7776(14) 0.5964(5) 0.3650(5) 0.032(3) Uani 1 1 d . . . . .
C36 C 0.6303(16) 0.5840(5) 0.1445(5) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.581352 0.548120 0.155043 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1246(14) 0.1486(5) 0.5976(5) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.9313(14) 0.3180(4) 0.6071(5) 0.031(3) Uani 1 1 d . . . . .
H27 H 0.864917 0.330424 0.634052 0.037 Uiso 1 1 calc R U . . .
C75 C 0.2981(13) 0.9155(4) 1.1354(5) 0.030(3) Uani 1 1 d . U . . .
C41 C 0.9057(15) 0.5835(5) 0.3291(5) 0.037(3) Uani 1 1 d . . . . .
H41 H 0.983393 0.553785 0.340269 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7201(15) 0.6639(5) 0.0763(5) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.731785 0.683962 0.040459 0.044 Uiso 1 1 calc R U . . .
C98 C 0.2909(14) 0.9935(4) 0.9768(5) 0.031(3) Uani 1 1 d . . . . .
C90 C 0.0004(14) 1.1654(4) 0.8836(4) 0.031(3) Uani 1 1 d . . . . .
H90 H 0.074945 1.155558 0.856693 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9345(13) 0.3480(5) 0.5558(5) 0.032(3) Uani 1 1 d . . . . .
C42 C 0.9190(15) 0.6137(5) 0.2779(5) 0.039(3) Uani 1 1 d . . . . .
H42 H 1.006161 0.604776 0.253646 0.047 Uiso 1 1 calc R U . . .
C92 C 0.4679(14) 0.9515(5) 0.9079(5) 0.036(3) Uani 1 1 d . . . . .
C74 C 0.4202(14) 0.8747(5) 1.1529(5) 0.036(3) Uani 1 1 d . U . . .
H74 H 0.507026 0.865330 1.128830 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7152(14) 0.5045(5) 0.5178(5) 0.033(3) Uani 1 1 d . . . . .
C96 C 0.1179(14) 1.0856(5) 0.9504(5) 0.030(3) Uani 1 1 d . . . . .
C31 C 0.6473(15) 0.6116(5) 0.0914(5) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.9609(15) 0.0482(5) 0.6093(5) 0.043(3) Uani 1 1 d . . . . .
C44 C 0.6836(13) 0.4713(5) 0.5684(5) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.3985(13) 0.5628(5) 0.6271(5) 0.032(3) Uani 1 1 d . . . . .
C47 C 0.7619(13) 0.5641(4) 0.4203(5) 0.031(3) Uani 1 1 d . . . . .
C83 C -0.2522(15) 1.3258(5) 0.8962(5) 0.035(3) Uani 1 1 d . . . . .
C76 C 0.1745(14) 0.9290(5) 1.1717(5) 0.034(3) Uani 1 1 d . U . . .
H76 H 0.091967 0.957068 1.160278 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8330(15) 0.6861(5) 0.2059(5) 0.038(3) Uani 1 1 d . . . . .
H37A H 0.957416 0.691461 0.195506 0.046 Uiso 1 1 calc R U . . .
H37B H 0.779755 0.723228 0.202165 0.046 Uiso 1 1 calc R U . . .
C87 C -0.2030(14) 1.1969(5) 0.9597(5) 0.036(3) Uani 1 1 d . . . . .
H87 H -0.276186 1.207411 0.986496 0.043 Uiso 1 1 calc R U . . .
O10 O 0.5689(14) 0.9291(5) 1.4767(4) 0.079(3) Uani 1 1 d . . . . .
C80 C -0.0949(15) 1.4246(5) 0.8949(5) 0.037(3) Uani 1 1 d . . . . .
C82 C -0.1947(16) 1.3341(5) 0.9426(5) 0.044(3) Uani 1 1 d . . . . .
H82 H -0.209481 1.305737 0.974321 0.053 Uiso 1 1 calc R U . . .
C86 C -0.3354(15) 1.2714(4) 0.8959(5) 0.038(3) Uani 1 1 d . . . . .
H86A H -0.439176 1.265123 0.921207 0.045 Uiso 1 1 calc R U . . .
H86B H -0.371124 1.273689 0.860456 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8779(16) -0.0071(6) 0.6181(5) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.1225(14) 0.6616(5) 0.7550(5) 0.039(3) Uani 1 1 d . . . . .
O10W O 0.1089(13) 0.9646(4) 0.7723(5) 0.090(4) Uani 1 1 d . . . . .
C24 C 1.1129(15) 0.2784(5) 0.5302(5) 0.042(3) Uani 1 1 d . . . . .
H24 H 1.174289 0.263723 0.503756 0.050 Uiso 1 1 calc R U . . .
C88 C -0.0896(16) 1.1536(5) 0.9738(5) 0.039(3) Uani 1 1 d . . . . .
H88 H -0.079354 1.135873 1.009743 0.047 Uiso 1 1 calc R U . . .
C23 C 1.2233(16) 0.1997(5) 0.5933(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 1.319810 0.202240 0.565639 0.054 Uiso 1 1 calc R U . . .
H23B H 1.272315 0.197127 0.627009 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2698(14) 0.7271(5) 0.8096(5) 0.037(3) Uani 1 1 d . . . . .
C22 C 1.0304(16) 0.0602(5) 0.6519(5) 0.044(3) Uani 1 1 d . . . . .
H22 H 1.021947 0.034015 0.685165 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1485(15) 0.6414(5) 0.8078(5) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.112683 0.604973 0.825568 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5824(16) 0.9315(5) 0.8687(5) 0.039(3) Uani 1 1 d . . . . .
C89 C 0.0083(15) 1.1367(5) 0.9345(5) 0.036(3) Uani 1 1 d . . . . .
C10 C 0.2254(15) 0.5529(5) 0.7091(5) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.185358 0.530845 0.742787 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3470(15) 0.5323(5) 0.6767(5) 0.039(3) Uani 1 1 d . . . . .
H11 H 0.395024 0.496525 0.689185 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9767(15) 0.0869(5) 0.5620(5) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.931107 0.078792 0.532793 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5530(16) 0.9410(5) 0.8167(5) 0.044(3) Uani 1 1 d . . . . .
H62 H 0.458236 0.963518 0.804197 0.052 Uiso 1 1 calc R U . . .
C91 C -0.1138(15) 1.2085(4) 0.8706(5) 0.034(3) Uani 1 1 d . . . . .
H91 H -0.123437 1.227143 0.834814 0.041 Uiso 1 1 calc R U . . .
O6W O 0.3384(15) 0.7490(4) 0.5248(4) 0.086(4) Uani 1 1 d . . . . .
C4 C 0.2243(15) 0.6728(5) 0.8346(5) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.245895 0.657560 0.870180 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3328(15) 0.6152(5) 0.6111(5) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.366449 0.637671 0.577014 0.048 Uiso 1 1 calc R U . . .
C95 C 0.1982(15) 1.0147(5) 1.0161(5) 0.038(3) Uani 1 1 d . . . . .
C68 C 0.3556(16) 0.8438(6) 1.3826(6) 0.051(4) Uani 1 1 d . . . . .
H68 H 0.310139 0.807808 1.397340 0.061 Uiso 1 1 calc R U . . .
C73 C 0.4130(15) 0.8483(5) 1.2056(5) 0.039(3) Uani 1 1 d . . . . .
H73 H 0.495931 0.820783 1.218152 0.047 Uiso 1 1 calc R U . . .
O9W O 0.3473(14) 0.8974(5) 0.7189(5) 0.093(4) Uani 1 1 d . . . . .
C54 C 0.8238(15) 0.7622(5) 0.8070(5) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.872742 0.766724 0.837191 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2178(17) 0.6350(6) 0.6449(5) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.174737 0.671780 0.634294 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6130(16) 0.6511(6) 0.7627(7) 0.051(4) Uani 1 1 d . . . . .
C66 C 0.4828(16) 0.9222(6) 1.3938(6) 0.052(3) Uani 1 1 d . U . . .
C55 C 0.8242(16) 0.8060(5) 0.7639(5) 0.047(4) Uani 1 1 d . . . . .
C63 C 0.6580(17) 0.9187(5) 0.7827(5) 0.049(4) Uani 1 1 d . . . . .
H63 H 0.632767 0.924672 0.747273 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5774(17) 0.5840(7) 0.0527(5) 0.046(3) Uani 1 1 d . . . . .
C69 C 0.3561(16) 0.8666(6) 1.3285(5) 0.047(3) Uani 1 1 d . . . . .
C77 C 0.1709(17) 0.9025(5) 1.2226(6) 0.049(4) Uani 1 1 d . . . . .
H77 H 0.086457 0.912368 1.247142 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6826(15) 0.7059(6) 0.7638(5) 0.043(3) Uani 1 1 d . . . . .
C19 C 1.0571(14) 0.1380(5) 0.5548(5) 0.042(3) Uani 1 1 d . . . . .
H19 H 1.064883 0.164385 0.521634 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1651(15) 0.7162(6) 0.7306(6) 0.048(4) Uani 1 1 d . . . . .
H7 H 0.142252 0.731371 0.695121 0.057 Uiso 1 1 calc R U . . .
C71 C 0.4883(17) 0.9476(6) 1.3396(6) 0.057(4) Uani 1 1 d . U . . .
H71 H 0.533588 0.983675 1.325527 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7561(14) 0.7123(5) 0.8085(5) 0.040(3) Uani 1 1 d . . . . .
H53 H 0.758271 0.682452 0.838960 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0374(15) 0.6259(5) 0.7276(5) 0.043(3) Uani 1 1 d . . . . .
H9A H -0.051726 0.647643 0.706919 0.052 Uiso 1 1 calc R U . . .
H9B H -0.019338 0.594550 0.753885 0.052 Uiso 1 1 calc R U . . .
C70 C 0.4258(16) 0.9183(6) 1.3077(5) 0.048(3) Uani 1 1 d . . . . .
H70 H 0.430831 0.933993 1.270878 0.057 Uiso 1 1 calc R U . . .
C57 C 0.6813(16) 0.7482(6) 0.7201(5) 0.047(3) Uani 1 1 d . . . . .
H57 H 0.632753 0.743044 0.690141 0.056 Uiso 1 1 calc R U . . .
C25 C 1.0215(16) 0.3281(5) 0.5158(5) 0.042(3) Uani 1 1 d . . . . .
H25 H 1.018901 0.347489 0.479979 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3508(16) 0.7635(6) 0.8369(6) 0.047(4) Uani 1 1 d . . . . .
C72 C 0.2845(18) 0.8340(5) 1.2947(5) 0.051(4) Uani 1 1 d . . . . .
H72A H 0.350634 0.799006 1.298051 0.061 Uiso 1 1 calc R U . . .
H72B H 0.164399 0.824190 1.308575 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9038(17) 0.8605(5) 0.7629(5) 0.048(4) Uani 1 1 d . . . . .
H58A H 1.021383 0.854150 0.774046 0.058 Uiso 1 1 calc R U . . .
H58B H 0.911350 0.884632 0.726713 0.058 Uiso 1 1 calc R U . . .
C1 C 0.473(2) 0.7668(7) 0.9135(6) 0.084(5) Uani 1 1 d . . . . .
H1A H 0.584664 0.781106 0.895841 0.126 Uiso 1 1 calc R U . . .
H1B H 0.489390 0.743179 0.948468 0.126 Uiso 1 1 calc R U . . .
H1C H 0.396797 0.797772 0.916845 0.126 Uiso 1 1 calc R U . . .
C79 C -0.0056(18) 1.4775(6) 0.8901(7) 0.053(4) Uani 1 1 d . . . . .
C56 C 0.7498(17) 0.7987(5) 0.7188(5) 0.047(3) Uani 1 1 d . . . . .
H56 H 0.747631 0.828379 0.688181 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2393(17) 0.7484(5) 0.7570(5) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.270456 0.785365 0.739539 0.053 Uiso 1 1 calc R U . . .
C60 C 0.731(2) 0.9011(5) 0.8837(5) 0.059(4) Uani 1 1 d . . . . .
H60 H 0.759946 0.894420 0.918885 0.071 Uiso 1 1 calc R U . . .
C67 C 0.4166(17) 0.8709(6) 1.4140(6) 0.056(4) Uani 1 1 d . U . . .
H67 H 0.414015 0.854333 1.450661 0.068 Uiso 1 1 calc R U . . .
C81 C -0.1171(17) 1.3830(6) 0.9422(5) 0.049(3) Uani 1 1 d . . . . .
H81 H -0.078942 1.388550 0.973562 0.059 Uiso 1 1 calc R U . . .
C65 C 0.5635(18) 0.9511(8) 1.4278(7) 0.064(4) Uani 1 1 d . U . . .
C50 C 0.5620(19) 0.5585(5) 0.8110(7) 0.069(5) Uani 1 1 d . . . . .
H50A H 0.629220 0.544367 0.783748 0.103 Uiso 1 1 calc R U . . .
H50B H 0.440217 0.559759 0.804984 0.103 Uiso 1 1 calc R U . . .
H50C H 0.577912 0.534058 0.845618 0.103 Uiso 1 1 calc R U . . .
O7W O 0.6063(19) 0.8065(7) 0.5611(5) 0.153(7) Uani 1 1 d . U . . .
C59 C 0.8344(19) 0.8811(5) 0.8475(5) 0.054(4) Uani 1 1 d . . . . .
H59 H 0.936203 0.861411 0.857954 0.065 Uiso 1 1 calc R U . . .
C29 C 0.524(2) 0.5925(7) -0.0348(6) 0.086(6) Uani 1 1 d . . . . .
H29A H 0.530399 0.620395 -0.068487 0.129 Uiso 1 1 calc R U . . .
H29B H 0.404362 0.582858 -0.022819 0.129 Uiso 1 1 calc R U . . .
H29C H 0.588640 0.559349 -0.039062 0.129 Uiso 1 1 calc R U . . .
C15 C 0.761(2) -0.0709(5) 0.5797(6) 0.072(5) Uani 1 1 d . . . . .
H15A H 0.725613 -0.073708 0.545900 0.107 Uiso 1 1 calc R U . . .
H15B H 0.661175 -0.076101 0.605860 0.107 Uiso 1 1 calc R U . . .
H15C H 0.847454 -0.099434 0.591372 0.107 Uiso 1 1 calc R U . . .
C64 C 0.707(2) 1.0291(8) 1.4377(7) 0.093(6) Uani 1 1 d . . . . .
H64A H 0.759640 1.062971 1.414986 0.140 Uiso 1 1 calc R U . . .
H64B H 0.796278 1.005175 1.455458 0.140 Uiso 1 1 calc R U . . .
H64C H 0.622667 1.038729 1.463937 0.140 Uiso 1 1 calc R U . . .
O8W O 0.306(2) 0.8401(6) 0.6353(6) 0.160(7) Uani 1 1 d . . . . .
C78 C 0.126(2) 1.5322(6) 0.9365(6) 0.083(6) Uani 1 1 d . . . . .
H78A H 0.230283 1.535559 0.912191 0.124 Uiso 1 1 calc R U . . .
H78B H 0.156879 1.530412 0.971964 0.124 Uiso 1 1 calc R U . . .
H78C H 0.051567 1.564500 0.925070 0.124 Uiso 1 1 calc R U . . .
O12W O -0.083(3) 1.6452(10) 0.9388(9) 0.228(10) Uani 1 1 d . . . . .
Br4B Br 0.7416(14) 0.6637(4) 0.6177(4) 0.098(4) Uani 0.193(4) 1 d . . 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
N6 C45 1.306(13) . ?
N6 C46 1.349(13) . ?
N9 C43 1.334(14) . ?
N9 C48 1.360(13) . ?
N7 C46 1.340(13) . ?
N7 C47 1.319(13) . ?
O3 C16 1.326(14) . ?
O3 C15 1.470(15) . ?
N4 C43 1.331(13) . ?
N4 C44 1.376(14) . ?
N17 C97 1.349(14) . ?
N17 C96 1.341(14) . ?
N15 C94 1.341(14) . ?
N15 C95 1.346(14) . ?
N3 C38 1.341(14) . ?
N3 C42 1.349(14) . ?
N3 C37 1.465(14) . ?
N8 C48 1.342(13) . ?
N8 C47 1.363(14) . ?
O5 C30 1.315(15) . ?
O5 C29 1.466(16) . ?
N5 C45 1.359(13) . ?
N5 C44 1.370(13) . ?
N18 C97 1.370(15) . ?
N18 C92 1.336(14) . ?
O1 C2 1.340(16) . ?
O1 C1 1.409(16) . ?
N2 C28 1.343(13) . ?
N2 C24 1.326(15) . ?
N2 C23 1.509(14) . ?
N14 C93 1.323(14) . ?
N14 C94 1.335(14) . ?
N16 C96 1.303(14) . ?
N16 C95 1.384(14) . ?
N11 C73 1.361(15) . ?
N11 C77 1.362(15) . ?
N11 C72 1.441(15) . ?
N13 C93 1.349(14) . ?
N13 C92 1.323(14) . ?
O7 C51 1.352(16) . ?
O7 C50 1.420(14) . ?
O2 C2 1.214(15) . ?
O8 C51 1.209(15) . ?
N1 C10 1.330(14) . ?
N1 C14 1.312(15) . ?
N1 C9 1.501(14) . ?
O4 C16 1.205(14) . ?
O11 C79 1.346(16) . ?
O11 C78 1.440(16) . ?
N12 C87 1.322(14) . ?
N12 C86 1.485(14) . ?
N12 C91 1.376(14) . ?
C45 C26 1.533(15) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(16) . ?
C21 C22 1.371(16) . ?
N10 C63 1.352(16) . ?
N10 C58 1.490(15) . ?
N10 C59 1.307(15) . ?
O12 C79 1.197(16) . ?
O6 C30 1.217(16) . ?
O9 C65 1.300(18) . ?
O9 C64 1.437(17) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(14) . ?
C34 C33 1.383(15) . ?
C34 C35 1.372(15) . ?
C34 C37 1.499(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(15) . ?
C93 C98 1.444(16) . ?
C46 C49 1.405(15) . ?
C43 C12 1.527(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(16) . ?
C48 C49 1.391(15) . ?
C84 H84 0.9500 . ?
C84 C85 1.403(17) . ?
C84 C83 1.378(16) . ?
C94 C75 1.492(16) . ?
C85 H85 0.9500 . ?
C85 C80 1.359(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(15) . ?
C97 C98 1.360(15) . ?
C40 C41 1.399(15) . ?
C40 C47 1.473(16) . ?
C36 H36 0.9500 . ?
C36 C31 1.393(16) . ?
C20 C23 1.487(16) . ?
C20 C19 1.381(16) . ?
C27 H27 0.9500 . ?
C27 C26 1.371(15) . ?
C75 C74 1.397(15) . ?
C75 C76 1.387(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(16) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(16) . ?
C98 C95 1.409(16) . ?
C90 H90 0.9500 . ?
C90 C89 1.360(15) . ?
C90 C91 1.374(15) . ?
C26 C25 1.387(16) . ?
C42 H42 0.9500 . ?
C92 C61 1.474(16) . ?
C74 H74 0.9500 . ?
C74 C73 1.377(15) . ?
C49 C44 1.386(15) . ?
C96 C89 1.506(16) . ?
C31 C30 1.520(17) . ?
C17 C16 1.499(18) . ?
C17 C22 1.397(17) . ?
C17 C18 1.371(17) . ?
C12 C11 1.367(16) . ?
C12 C13 1.369(15) . ?
C83 C82 1.410(17) . ?
C83 C86 1.527(16) . ?
C76 H76 0.9500 . ?
C76 C77 1.338(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C87 H87 0.9500 . ?
C87 C88 1.377(16) . ?
O10 C65 1.272(18) . ?
C80 C79 1.484(18) . ?
C80 C81 1.410(17) . ?
C82 H82 0.9500 . ?
C82 C81 1.379(17) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C6 C5 1.390(16) . ?
C6 C7 1.388(17) . ?
C6 C9 1.491(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(16) . ?
C88 H88 0.9500 . ?
C88 C89 1.375(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 C4 1.391(16) . ?
C3 C2 1.485(17) . ?
C3 C8 1.399(17) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.363(16) . ?
C61 C62 1.372(16) . ?
C61 C60 1.404(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(16) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.402(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.368(16) . ?
C91 H91 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.374(16) . ?
C68 H68 0.9500 . ?
C68 C69 1.397(17) . ?
C68 C67 1.323(18) . ?
C73 H73 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.365(16) . ?
C54 C53 1.359(16) . ?
C14 H14 0.9500 . ?
C51 C52 1.497(19) . ?
C66 C71 1.407(19) . ?
C66 C67 1.356(19) . ?
C66 C65 1.48(2) . ?
C55 C58 1.510(17) . ?
C55 C56 1.430(18) . ?
C63 H63 0.9500 . ?
C69 C70 1.376(17) . ?
C69 C72 1.507(18) . ?
C77 H77 0.9500 . ?
C52 C53 1.407(16) . ?
C52 C57 1.354(17) . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.364(17) . ?
C71 H71 0.9500 . ?
C71 C70 1.378(17) . ?
C53 H53 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C70 H70 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.375(17) . ?
C25 H25 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C56 H56 0.9500 . ?
C8 H8 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.372(18) . ?
C67 H67 0.9500 . ?
C81 H81 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C59 H59 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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
C45 N6 C46 115.6(10) . . ?
C43 N9 C48 115.3(10) . . ?
C47 N7 C46 116.3(10) . . ?
C16 O3 C15 113.9(11) . . ?
C43 N4 C44 113.4(10) . . ?
C96 N17 C97 115.0(10) . . ?
C94 N15 C95 115.0(10) . . ?
C38 N3 C42 120.7(10) . . ?
C38 N3 C37 122.0(9) . . ?
C42 N3 C37 117.2(10) . . ?
C48 N8 C47 114.3(10) . . ?
C30 O5 C29 114.6(11) . . ?
C45 N5 C44 112.9(10) . . ?
C92 N18 C97 115.1(10) . . ?
C2 O1 C1 116.7(12) . . ?
C28 N2 C23 119.9(10) . . ?
C24 N2 C28 122.2(10) . . ?
C24 N2 C23 117.9(10) . . ?
C93 N14 C94 116.4(10) . . ?
C96 N16 C95 115.0(10) . . ?
C73 N11 C77 120.7(11) . . ?
C73 N11 C72 118.5(10) . . ?
C77 N11 C72 120.6(11) . . ?
C92 N13 C93 116.4(10) . . ?
C51 O7 C50 117.2(12) . . ?
C10 N1 C9 117.5(10) . . ?
C14 N1 C10 122.0(11) . . ?
C14 N1 C9 120.5(10) . . ?
C79 O11 C78 116.5(12) . . ?
C87 N12 C86 121.6(10) . . ?
C87 N12 C91 119.9(10) . . ?
C91 N12 C86 118.5(9) . . ?
N6 C45 N5 131.1(11) . . ?
N6 C45 C26 114.4(10) . . ?
N5 C45 C26 114.5(10) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.1(12) . . ?
C63 N10 C58 120.5(11) . . ?
C59 N10 C63 119.6(12) . . ?
C59 N10 C58 119.8(11) . . ?
C65 O9 C64 119.2(15) . . ?
N2 C28 H28 120.2 . . ?
N2 C28 C27 119.5(11) . . ?
C27 C28 H28 120.2 . . ?
C33 C34 C37 118.3(10) . . ?
C35 C34 C33 117.9(11) . . ?
C35 C34 C37 123.8(11) . . ?
C34 C33 H33 118.4 . . ?
C34 C33 C32 123.1(11) . . ?
C32 C33 H33 118.4 . . ?
N14 C93 N13 122.2(11) . . ?
N14 C93 C98 121.0(11) . . ?
N13 C93 C98 116.7(11) . . ?
N6 C46 C49 119.6(11) . . ?
N7 C46 N6 120.5(10) . . ?
N7 C46 C49 119.9(10) . . ?
N9 C43 C12 113.7(10) . . ?
N4 C43 N9 130.9(11) . . ?
N4 C43 C12 115.3(11) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(12) . . ?
C36 C35 H35 119.8 . . ?
N9 C48 C49 119.1(11) . . ?
N8 C48 N9 119.5(10) . . ?
N8 C48 C49 121.3(11) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 119.9(12) . . ?
N15 C94 C75 115.1(10) . . ?
N14 C94 N15 129.0(11) . . ?
N14 C94 C75 115.9(10) . . ?
C84 C85 H85 119.6 . . ?
C80 C85 C84 120.7(12) . . ?
C80 C85 H85 119.6 . . ?
N3 C38 H38 120.1 . . ?
N3 C38 C39 119.8(10) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(11) . . ?
C40 C39 H39 119.1 . . ?
N17 C97 N18 121.0(11) . . ?
N17 C97 C98 120.3(11) . . ?
C98 C97 N18 118.6(11) . . ?
C39 C40 C41 117.0(11) . . ?
C39 C40 C47 122.6(11) . . ?
C41 C40 C47 120.3(10) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 C35 121.2(12) . . ?
C31 C36 H36 119.4 . . ?
C21 C20 C23 117.7(12) . . ?
C19 C20 C21 120.4(12) . . ?
C19 C20 C23 121.8(11) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(11) . . ?
C26 C27 H27 120.3 . . ?
C74 C75 C94 120.8(11) . . ?
C76 C75 C94 120.1(10) . . ?
C76 C75 C74 119.1(11) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(11) . . ?
C42 C41 H41 120.1 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(11) . . ?
C31 C32 H32 120.8 . . ?
C97 C98 C93 122.6(11) . . ?
C97 C98 C95 120.9(11) . . ?
C95 C98 C93 116.5(11) . . ?
C89 C90 H90 119.6 . . ?
C89 C90 C91 120.9(11) . . ?
C91 C90 H90 119.6 . . ?
C27 C26 C45 120.9(11) . . ?
C27 C26 C25 120.5(11) . . ?
C25 C26 C45 118.6(11) . . ?
N3 C42 C41 120.9(11) . . ?
N3 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
N18 C92 C61 114.5(11) . . ?
N13 C92 N18 130.4(11) . . ?
N13 C92 C61 114.7(11) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 C75 119.1(12) . . ?
C73 C74 H74 120.4 . . ?
C48 C49 C46 119.2(11) . . ?
C44 C49 C46 120.0(10) . . ?
C44 C49 C48 120.7(11) . . ?
N17 C96 C89 115.4(10) . . ?
N16 C96 N17 130.4(11) . . ?
N16 C96 C89 114.2(11) . . ?
C36 C31 C30 118.0(12) . . ?
C32 C31 C36 119.0(11) . . ?
C32 C31 C30 122.9(12) . . ?
C22 C17 C16 117.6(12) . . ?
C18 C17 C16 124.3(12) . . ?
C18 C17 C22 118.1(13) . . ?
N4 C44 C49 120.5(10) . . ?
N5 C44 N4 118.8(10) . . ?
N5 C44 C49 120.7(10) . . ?
C11 C12 C43 123.8(11) . . ?
C11 C12 C13 118.1(11) . . ?
C13 C12 C43 118.1(11) . . ?
N7 C47 N8 128.9(11) . . ?
N7 C47 C40 116.1(10) . . ?
N8 C47 C40 114.9(10) . . ?
C84 C83 C82 119.3(12) . . ?
C84 C83 C86 119.7(11) . . ?
C82 C83 C86 121.0(11) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(12) . . ?
C77 C76 H76 119.8 . . ?
N3 C37 C34 116.0(10) . . ?
N3 C37 H37A 108.3 . . ?
N3 C37 H37B 108.3 . . ?
C34 C37 H37A 108.3 . . ?
C34 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
N12 C87 H87 118.8 . . ?
N12 C87 C88 122.4(11) . . ?
C88 C87 H87 118.8 . . ?
C85 C80 C79 116.7(12) . . ?
C85 C80 C81 120.2(12) . . ?
C81 C80 C79 123.1(12) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 C83 120.5(12) . . ?
C81 C82 H82 119.8 . . ?
N12 C86 C83 110.8(9) . . ?
N12 C86 H86A 109.5 . . ?
N12 C86 H86B 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
O3 C16 C17 111.7(12) . . ?
O4 C16 O3 124.9(13) . . ?
O4 C16 C17 123.4(12) . . ?
C5 C6 C9 119.4(12) . . ?
C7 C6 C5 118.4(12) . . ?
C7 C6 C9 122.0(12) . . ?
N2 C24 H24 119.7 . . ?
N2 C24 C25 120.6(11) . . ?
C25 C24 H24 119.7 . . ?
C87 C88 H88 120.9 . . ?
C89 C88 C87 118.1(11) . . ?
C89 C88 H88 120.9 . . ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C20 C23 N2 112.7(10) . . ?
C20 C23 H23A 109.1 . . ?
C20 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C4 C3 C2 122.2(12) . . ?
C4 C3 C8 119.2(12) . . ?
C8 C3 C2 118.6(12) . . ?
C21 C22 C17 120.0(12) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(12) . . ?
C4 C5 H5 119.3 . . ?
C62 C61 C92 123.6(11) . . ?
C62 C61 C60 116.4(12) . . ?
C60 C61 C92 119.9(12) . . ?
C90 C89 C96 123.1(11) . . ?
C90 C89 C88 119.6(11) . . ?
C88 C89 C96 117.3(11) . . ?
N1 C10 H10 120.8 . . ?
N1 C10 C11 118.3(11) . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 121.0(11) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 123.0(12) . . ?
C19 C18 H18 118.5 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(12) . . ?
C63 C62 H62 119.5 . . ?
N12 C91 H91 120.6 . . ?
C90 C91 N12 118.8(11) . . ?
C90 C91 H91 120.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(13) . . ?
C5 C4 H4 120.1 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(12) . . ?
C14 C13 H13 120.3 . . ?
N15 C95 N16 119.5(11) . . ?
N15 C95 C98 122.1(11) . . ?
N16 C95 C98 118.3(11) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(15) . . ?
N11 C73 C74 119.9(11) . . ?
N11 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.5(12) . . ?
N1 C14 C13 121.2(12) . . ?
N1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O7 C51 C52 113.1(13) . . ?
O8 C51 O7 122.4(14) . . ?
O8 C51 C52 124.5(15) . . ?
C71 C66 C65 118.3(15) . . ?
C67 C66 C71 121.2(14) . . ?
C67 C66 C65 120.4(15) . . ?
C54 C55 C58 121.4(12) . . ?
C54 C55 C56 118.2(12) . . ?
C56 C55 C58 120.3(12) . . ?
N10 C63 C62 120.8(13) . . ?
N10 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O5 C30 C31 111.6(13) . . ?
O6 C30 O5 125.7(12) . . ?
O6 C30 C31 122.8(13) . . ?
C68 C69 C72 119.7(13) . . ?
C70 C69 C68 118.3(14) . . ?
C70 C69 C72 122.0(12) . . ?
N11 C77 H77 119.6 . . ?
C76 C77 N11 120.8(13) . . ?
C76 C77 H77 119.6 . . ?
C53 C52 C51 120.5(13) . . ?
C57 C52 C51 118.6(12) . . ?
C57 C52 C53 120.8(13) . . ?
C20 C19 C18 117.4(11) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(13) . . ?
C8 C7 H7 119.6 . . ?
C66 C71 H71 121.1 . . ?
C70 C71 C66 117.8(14) . . ?
C70 C71 H71 121.1 . . ?
C54 C53 C52 118.5(12) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C6 C9 N1 110.5(10) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C69 C70 C71 120.9(14) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C52 C57 H57 119.7 . . ?
C52 C57 C56 120.5(13) . . ?
C56 C57 H57 119.7 . . ?
C26 C25 C24 117.7(12) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
O1 C2 C3 112.4(12) . . ?
O2 C2 O1 122.6(13) . . ?
O2 C2 C3 125.0(14) . . ?
N11 C72 C69 115.5(11) . . ?
N11 C72 H72A 108.4 . . ?
N11 C72 H72B 108.4 . . ?
C69 C72 H72A 108.4 . . ?
C69 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
N10 C58 C55 109.6(10) . . ?
N10 C58 H58A 109.7 . . ?
N10 C58 H58B 109.7 . . ?
C55 C58 H58A 109.7 . . ?
C55 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O11 C79 C80 112.1(14) . . ?
O12 C79 O11 122.6(14) . . ?
O12 C79 C80 125.3(14) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(12) . . ?
C57 C56 H56 120.3 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.3(12) . . ?
C7 C8 H8 119.9 . . ?
C61 C60 H60 120.1 . . ?
C59 C60 C61 119.8(13) . . ?
C59 C60 H60 120.1 . . ?
C68 C67 C66 120.0(15) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C80 C81 H81 120.3 . . ?
C82 C81 C80 119.3(12) . . ?
C82 C81 H81 120.3 . . ?
O9 C65 C66 117.6(16) . . ?
O10 C65 O9 121.4(16) . . ?
O10 C65 C66 121.0(16) . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C59 C60 122.1(13) . . ?
N10 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C64 H64A 109.5 . . ?
O9 C64 H64B 109.5 . . ?
O9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O11 C78 H78A 109.5 . . ?
O11 C78 H78B 109.5 . . ?
O11 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C45 C26 C27 170.1(10) . . . . ?
N6 C45 C26 C25 -7.4(14) . . . . ?
N6 C46 C49 C48 -179.9(10) . . . . ?
N6 C46 C49 C44 -3.0(16) . . . . ?
N9 C43 C12 C11 175.4(11) . . . . ?
N9 C43 C12 C13 -3.4(14) . . . . ?
N9 C48 C49 C46 178.7(10) . . . . ?
N9 C48 C49 C44 1.8(16) . . . . ?
N7 C46 C49 C48 0.8(16) . . . . ?
N7 C46 C49 C44 177.7(10) . . . . ?
N4 C43 C12 C11 -1.3(16) . . . . ?
N4 C43 C12 C13 179.9(10) . . . . ?
N17 C97 C98 C93 -178.7(10) . . . . ?
N17 C97 C98 C95 1.7(17) . . . . ?
N17 C96 C89 C90 -4.4(16) . . . . ?
N17 C96 C89 C88 174.3(10) . . . . ?
N15 C94 C75 C74 -166.3(10) . . . . ?
N15 C94 C75 C76 14.8(15) . . . . ?
N3 C38 C39 C40 -2.4(17) . . . . ?
N8 C48 C49 C46 0.7(16) . . . . ?
N8 C48 C49 C44 -176.2(10) . . . . ?
N5 C45 C26 C27 -8.0(14) . . . . ?
N5 C45 C26 C25 174.5(10) . . . . ?
N18 C97 C98 C93 -1.9(17) . . . . ?
N18 C97 C98 C95 178.4(10) . . . . ?
N18 C92 C61 C62 -29.8(17) . . . . ?
N18 C92 C61 C60 150.1(12) . . . . ?
N2 C28 C27 C26 -1.9(16) . . . . ?
N2 C24 C25 C26 0.3(17) . . . . ?
N14 C93 C98 C97 178.1(11) . . . . ?
N14 C93 C98 C95 -2.3(16) . . . . ?
N14 C94 C75 C74 15.5(15) . . . . ?
N14 C94 C75 C76 -163.4(10) . . . . ?
N16 C96 C89 C90 178.9(10) . . . . ?
N16 C96 C89 C88 -2.4(15) . . . . ?
N13 C93 C98 C97 1.6(16) . . . . ?
N13 C93 C98 C95 -178.8(10) . . . . ?
N13 C92 C61 C62 156.5(11) . . . . ?
N13 C92 C61 C60 -23.7(17) . . . . ?
O7 C51 C52 C53 4.7(16) . . . . ?
O7 C51 C52 C57 -178.7(11) . . . . ?
O8 C51 C52 C53 -174.1(12) . . . . ?
O8 C51 C52 C57 2.5(19) . . . . ?
N1 C10 C11 C12 -3.3(17) . . . . ?
N12 C87 C88 C89 -3.7(18) . . . . ?
C45 N6 C46 N7 -179.1(10) . . . . ?
C45 N6 C46 C49 1.6(15) . . . . ?
C45 N5 C44 N4 178.9(9) . . . . ?
C45 N5 C44 C49 -1.9(14) . . . . ?
C45 C26 C25 C24 173.8(10) . . . . ?
C21 C20 C23 N2 -118.1(11) . . . . ?
C21 C20 C19 C18 -0.5(17) . . . . ?
C28 N2 C24 C25 2.3(18) . . . . ?
C28 N2 C23 C20 86.9(13) . . . . ?
C28 C27 C26 C45 -172.9(9) . . . . ?
C28 C27 C26 C25 4.5(17) . . . . ?
C34 C33 C32 C31 -0.8(17) . . . . ?
C34 C35 C36 C31 -2.2(17) . . . . ?
C33 C34 C35 C36 2.3(16) . . . . ?
C33 C34 C37 N3 178.9(10) . . . . ?
C33 C32 C31 C36 0.9(17) . . . . ?
C33 C32 C31 C30 178.1(11) . . . . ?
C93 N14 C94 N15 0.0(17) . . . . ?
C93 N14 C94 C75 177.9(9) . . . . ?
C93 N13 C92 N18 1.9(18) . . . . ?
C93 N13 C92 C61 174.4(10) . . . . ?
C93 C98 C95 N15 1.0(16) . . . . ?
C93 C98 C95 N16 177.3(10) . . . . ?
C46 N6 C45 N5 -0.6(17) . . . . ?
C46 N6 C45 C26 -178.2(9) . . . . ?
C46 N7 C47 N8 3.5(16) . . . . ?
C46 N7 C47 C40 -174.7(9) . . . . ?
C46 C49 C44 N4 -177.7(10) . . . . ?
C46 C49 C44 N5 3.1(16) . . . . ?
C43 N9 C48 N8 176.1(10) . . . . ?
C43 N9 C48 C49 -2.0(15) . . . . ?
C43 N4 C44 N5 179.2(9) . . . . ?
C43 N4 C44 C49 0.0(14) . . . . ?
C43 C12 C11 C10 -175.8(10) . . . . ?
C43 C12 C13 C14 178.4(11) . . . . ?
C35 C34 C33 C32 -0.8(16) . . . . ?
C35 C34 C37 N3 -3.6(16) . . . . ?
C35 C36 C31 C32 0.5(18) . . . . ?
C35 C36 C31 C30 -176.8(11) . . . . ?
C48 N9 C43 N4 1.3(17) . . . . ?
C48 N9 C43 C12 -174.8(9) . . . . ?
C48 N8 C47 N7 -2.0(16) . . . . ?
C48 N8 C47 C40 176.2(9) . . . . ?
C48 C49 C44 N4 -0.8(16) . . . . ?
C48 C49 C44 N5 180.0(10) . . . . ?
C84 C85 C80 C79 176.9(11) . . . . ?
C84 C85 C80 C81 -1.3(18) . . . . ?
C84 C83 C82 C81 -0.1(18) . . . . ?
C84 C83 C86 N12 117.8(12) . . . . ?
C94 N15 C95 N16 -175.7(9) . . . . ?
C94 N15 C95 C98 0.6(16) . . . . ?
C94 N14 C93 N13 178.1(10) . . . . ?
C94 N14 C93 C98 1.8(15) . . . . ?
C94 C75 C74 C73 -177.9(10) . . . . ?
C94 C75 C76 C77 177.9(11) . . . . ?
C85 C84 C83 C82 -0.2(17) . . . . ?
C85 C84 C83 C86 -179.2(10) . . . . ?
C85 C80 C79 O11 176.2(11) . . . . ?
C85 C80 C79 O12 -3.9(19) . . . . ?
C85 C80 C81 C82 1.1(18) . . . . ?
C38 N3 C42 C41 -0.6(17) . . . . ?
C38 N3 C37 C34 -99.0(13) . . . . ?
C38 C39 C40 C41 1.8(17) . . . . ?
C38 C39 C40 C47 -178.7(10) . . . . ?
C39 C40 C41 C42 -0.6(17) . . . . ?
C39 C40 C47 N7 162.6(10) . . . . ?
C39 C40 C47 N8 -15.8(15) . . . . ?
C97 N17 C96 N16 0.3(17) . . . . ?
C97 N17 C96 C89 -175.7(9) . . . . ?
C97 N18 C92 N13 -2.2(18) . . . . ?
C97 N18 C92 C61 -174.8(10) . . . . ?
C97 C98 C95 N15 -179.3(11) . . . . ?
C97 C98 C95 N16 -3.0(17) . . . . ?
C40 C41 C42 N3 0.0(18) . . . . ?
C36 C31 C30 O5 178.9(11) . . . . ?
C36 C31 C30 O6 -2.4(19) . . . . ?
C20 C21 C22 C17 0.0(17) . . . . ?
C27 C26 C25 C24 -3.7(17) . . . . ?
C75 C74 C73 N11 0.7(17) . . . . ?
C75 C76 C77 N11 -0.7(18) . . . . ?
C41 C40 C47 N7 -17.9(15) . . . . ?
C41 C40 C47 N8 163.7(10) . . . . ?
C32 C31 C30 O5 1.8(17) . . . . ?
C32 C31 C30 O6 -179.6(12) . . . . ?
C42 N3 C38 C39 1.8(17) . . . . ?
C42 N3 C37 C34 80.1(13) . . . . ?
C92 N18 C97 N17 178.8(10) . . . . ?
C92 N18 C97 C98 2.0(15) . . . . ?
C92 N13 C93 N14 -177.8(10) . . . . ?
C92 N13 C93 C98 -1.4(15) . . . . ?
C92 C61 C62 C63 -176.0(12) . . . . ?
C92 C61 C60 C59 177.9(12) . . . . ?
C74 C75 C76 C77 -1.0(17) . . . . ?
C96 N17 C97 N18 -177.0(10) . . . . ?
C96 N17 C97 C98 -0.3(15) . . . . ?
C96 N16 C95 N15 179.3(10) . . . . ?
C96 N16 C95 C98 2.9(15) . . . . ?
C17 C18 C19 C20 0.9(17) . . . . ?
C44 N4 C43 N9 -0.3(16) . . . . ?
C44 N4 C43 C12 175.7(9) . . . . ?
C44 N5 C45 N6 0.7(16) . . . . ?
C44 N5 C45 C26 178.3(9) . . . . ?
C12 C13 C14 N1 -1.8(18) . . . . ?
C47 N7 C46 N6 178.1(9) . . . . ?
C47 N7 C46 C49 -2.7(15) . . . . ?
C47 N8 C48 N9 -178.3(9) . . . . ?
C47 N8 C48 C49 -0.2(15) . . . . ?
C47 C40 C41 C42 179.9(10) . . . . ?
C83 C84 C85 C80 0.9(18) . . . . ?
C83 C82 C81 C80 -0.3(18) . . . . ?
C76 C75 C74 C73 1.0(16) . . . . ?
C37 N3 C38 C39 -179.1(10) . . . . ?
C37 N3 C42 C41 -179.8(11) . . . . ?
C37 C34 C33 C32 176.8(10) . . . . ?
C37 C34 C35 C36 -175.2(11) . . . . ?
C87 N12 C86 C83 88.9(13) . . . . ?
C87 N12 C91 C90 -2.2(16) . . . . ?
C87 C88 C89 C90 5.0(17) . . . . ?
C87 C88 C89 C96 -173.8(10) . . . . ?
C82 C83 C86 N12 -61.2(14) . . . . ?
C86 N12 C87 C88 -179.1(11) . . . . ?
C86 N12 C91 C90 179.2(10) . . . . ?
C86 C83 C82 C81 178.9(11) . . . . ?
C16 C17 C22 C21 178.7(10) . . . . ?
C16 C17 C18 C19 -179.1(11) . . . . ?
C6 C5 C4 C3 3.0(18) . . . . ?
C6 C7 C8 C3 -1.6(19) . . . . ?
C24 N2 C28 C27 -1.5(16) . . . . ?
C24 N2 C23 C20 -93.9(13) . . . . ?
C23 N2 C28 C27 177.7(10) . . . . ?
C23 N2 C24 C25 -176.9(10) . . . . ?
C23 C20 C19 C18 175.6(10) . . . . ?
C22 C21 C20 C23 -176.2(10) . . . . ?
C22 C21 C20 C19 0.0(17) . . . . ?
C22 C17 C16 O3 -173.0(10) . . . . ?
C22 C17 C16 O4 6.7(18) . . . . ?
C22 C17 C18 C19 -0.9(17) . . . . ?
C5 C6 C7 C8 3.5(18) . . . . ?
C5 C6 C9 N1 -105.4(13) . . . . ?
C61 C62 C63 N10 -2.3(19) . . . . ?
C61 C60 C59 N10 -2(2) . . . . ?
C89 C90 C91 N12 3.6(16) . . . . ?
C10 N1 C14 C13 1.5(18) . . . . ?
C10 N1 C9 C6 99.1(13) . . . . ?
C11 C12 C13 C14 -0.5(17) . . . . ?
C18 C17 C16 O3 5.2(16) . . . . ?
C18 C17 C16 O4 -175.1(12) . . . . ?
C18 C17 C22 C21 0.4(17) . . . . ?
C62 C61 C60 C59 -2(2) . . . . ?
C91 N12 C87 C88 2.3(17) . . . . ?
C91 N12 C86 C83 -92.5(12) . . . . ?
C91 C90 C89 C96 173.6(10) . . . . ?
C91 C90 C89 C88 -5.1(17) . . . . ?
C4 C3 C2 O1 10.8(16) . . . . ?
C4 C3 C2 O2 -170.6(12) . . . . ?
C4 C3 C8 C7 0.3(18) . . . . ?
C13 C12 C11 C10 3.0(17) . . . . ?
C95 N15 C94 N14 -1.2(17) . . . . ?
C95 N15 C94 C75 -179.1(9) . . . . ?
C95 N16 C96 N17 -1.7(17) . . . . ?
C95 N16 C96 C89 174.4(9) . . . . ?
C68 C69 C70 C71 -2.1(19) . . . . ?
C68 C69 C72 N11 178.4(11) . . . . ?
C73 N11 C77 C76 2.6(18) . . . . ?
C73 N11 C72 C69 100.7(13) . . . . ?
C54 C55 C58 N10 -69.9(15) . . . . ?
C54 C55 C56 C57 -0.2(18) . . . . ?
C14 N1 C10 C11 1.0(17) . . . . ?
C14 N1 C9 C6 -80.9(14) . . . . ?
C51 C52 C53 C54 177.4(10) . . . . ?
C51 C52 C57 C56 -177.6(11) . . . . ?
C66 C71 C70 C69 1.7(19) . . . . ?
C55 C54 C53 C52 -0.5(18) . . . . ?
C63 N10 C58 C55 -83.5(14) . . . . ?
C63 N10 C59 C60 4(2) . . . . ?
C69 C68 C67 C66 0(2) . . . . ?
C77 N11 C73 C74 -2.5(17) . . . . ?
C77 N11 C72 C69 -75.7(15) . . . . ?
C52 C57 C56 C55 0.6(19) . . . . ?
C19 C20 C23 N2 65.7(15) . . . . ?
C7 C6 C5 C4 -4.3(18) . . . . ?
C7 C6 C9 N1 79.6(14) . . . . ?
C71 C66 C67 C68 0(2) . . . . ?
C71 C66 C65 O9 5.2(18) . . . . ?
C71 C66 C65 O10 -177.0(13) . . . . ?
C53 C54 C55 C58 -178.6(11) . . . . ?
C53 C54 C55 C56 0.2(18) . . . . ?
C53 C52 C57 C56 -1.0(19) . . . . ?
C9 N1 C10 C11 -179.0(10) . . . . ?
C9 N1 C14 C13 -178.5(11) . . . . ?
C9 C6 C5 C4 -179.4(11) . . . . ?
C9 C6 C7 C8 178.5(11) . . . . ?
C70 C69 C72 N11 -2.8(18) . . . . ?
C57 C52 C53 C54 0.9(17) . . . . ?
C2 C3 C4 C5 179.3(11) . . . . ?
C2 C3 C8 C7 -180.0(11) . . . . ?
C72 N11 C73 C74 -178.9(11) . . . . ?
C72 N11 C77 C76 178.8(11) . . . . ?
C72 C69 C70 C71 179.1(12) . . . . ?
C58 N10 C63 C62 175.6(11) . . . . ?
C58 N10 C59 C60 -173.6(12) . . . . ?
C58 C55 C56 C57 178.6(11) . . . . ?
C1 O1 C2 O2 3.6(18) . . . . ?
C1 O1 C2 C3 -177.8(11) . . . . ?
C79 C80 C81 C82 -177.0(11) . . . . ?
C56 C55 C58 N10 111.3(13) . . . . ?
C8 C3 C4 C5 -1.0(18) . . . . ?
C8 C3 C2 O1 -168.9(11) . . . . ?
C8 C3 C2 O2 9.6(19) . . . . ?
C60 C61 C62 C63 4.2(18) . . . . ?
C67 C68 C69 C70 1.3(19) . . . . ?
C67 C68 C69 C72 -179.8(12) . . . . ?
C67 C66 C71 C70 -0.6(19) . . . . ?
C67 C66 C65 O9 -179.5(12) . . . . ?
C67 C66 C65 O10 -2(2) . . . . ?
C81 C80 C79 O11 -5.7(17) . . . . ?
C81 C80 C79 O12 174.2(14) . . . . ?
C65 C66 C71 C70 174.7(11) . . . . ?
C65 C66 C67 C68 -175.3(12) . . . . ?
C50 O7 C51 O8 1.7(18) . . . . ?
C50 O7 C51 C52 -177.1(10) . . . . ?
C59 N10 C63 C62 -1.7(19) . . . . ?
C59 N10 C58 C55 93.8(14) . . . . ?
C29 O5 C30 O6 5(2) . . . . ?
C29 O5 C30 C31 -176.0(12) . . . . ?
C15 O3 C16 O4 -2.9(17) . . . . ?
C15 O3 C16 C17 176.8(10) . . . . ?
C64 O9 C65 O10 4(2) . . . . ?
C64 O9 C65 C66 -178.2(11) . . . . ?
C78 O11 C79 O12 -1(2) . . . . ?
C78 O11 C79 C80 179.2(12) . . . . ?

_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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_chemical_properties_physical    Photo-sensitive
