# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_am-i
_database_code_depnum_ccdc_archive 'CCDC 2274946'
loop_
_audit_author_name
_audit_author_address
'Ramesh Devarapalli'
;Cipla Ltd
India
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_am-i                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?
RESPONSE:  A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for disordered structures
;
_vrf_PLAT417_am-i                
;
PROBLEM: Short Inter D-H..H-D       H13D     ..H14B     .       1.68 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i                
;
PROBLEM: Suspect C-H Bond in CIF:  C51B     --H50C      .       1.38 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i_2              
;
PROBLEM: Suspect C-H Bond in CIF:  C51B     --H52C      .       1.58 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i_3              
;
PROBLEM: Suspect C-H Bond in CIF:  C51B     --H51D      .       1.32 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i_4              
;
PROBLEM: Suspect C-H Bond in CIF:  C51A     --H50A      .       1.54 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i_5              
;
PROBLEM: Suspect C-H Bond in CIF:  C51A     --H52A      .       1.37 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
_vrf_PLAT770_am-i_6              
;
PROBLEM: Suspect C-H Bond in CIF:  C51A     --H51B      .       1.42 Ang.
RESPONSE:  This alert is generated due to the disorder of one of the water molecules .
;
# Added during the CSD deposition process: Tuesday 31 December 2024 04:05 PM
# end Validation Reply Form

_audit_creation_date             2024-12-31
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H24 N7 O2), 2(C4 H3 O4), 3(H2 O)'
_chemical_formula_sum            'C60 H60 N14 O15'
_chemical_formula_weight         1217.22
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   9.5583(5)
_cell_length_b                   9.5900(5)
_cell_length_c                   17.1147(5)
_cell_angle_alpha                78.722(3)
_cell_angle_beta                 79.352(3)
_cell_angle_gamma                69.659(5)
_cell_volume                     1430.89(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.3000
_cell_measurement_theta_min      2.6550
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12545
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  44.00   0.50    4.00    --   40.33 -39.00 -73.00  138
  2  ω     18.00  79.00   0.50    4.00    --   40.33-104.00  30.00  122
  3  ω     41.00  99.00   0.50    4.00    --   40.33-138.00 120.00  116
  4  ω     44.00 127.00   0.50   16.00    --   96.67-145.00  60.00  166
  5  ω     41.00  99.00   0.50    4.00    --   40.33-138.00 -60.00  116
  6  ω     44.00 127.00   0.50   16.00    --   96.67-145.00 -30.00  166
  7  ω     44.00 127.00   0.50   16.00    --   96.67-145.00  90.00  166
  8  ω     30.00  57.00   0.50   16.00    --   96.67 -50.00  30.00   54
  9  ω     29.00  68.00   0.50   16.00    --   96.67 -59.00   0.00   78
 10  ω     30.00  57.00   0.50   16.00    --   96.67 -50.00 -60.00   54
 11  ω     29.00  68.00   0.50   16.00    --   96.67 -59.00-120.00   78
 12  ω     30.00  57.00   0.50   16.00    --   96.67 -50.00-180.00   54
 13  ω     29.00  83.00   0.50   16.00    --   96.67 -68.00-180.00  108
 14  ω     30.00 109.00   0.50   16.00    --   96.67-117.00-150.00  158
 15  ω     28.00 105.00   0.50   16.00    --   96.67 -77.00-180.00  154
 16  ω     83.00 164.00   0.50   16.00    --   96.67  33.00-150.00  162
 17  ω     99.00 164.00   0.50   16.00    --   96.67 117.00-120.00  130
 18  ω     81.00 164.00   0.50   16.00    --   96.67 145.00   0.00  166
 19  ω     81.00 163.00   0.50   16.00    --   96.67  39.00  80.00  164
 20  ω     81.00 164.00   0.50   16.00    --   96.67 145.00  90.00  166
 21  ω     83.00 164.00   0.50   16.00    --   96.67  33.00 -30.00  162
 22  ω     83.00 164.00   0.50   16.00    --   96.67  33.00 150.00  162
 23  ω     29.00  83.00   0.50   16.00    --   96.67 -68.00  90.00  108
 24  ω     25.00 106.00   0.50    4.00    --   40.33  39.00  80.00  162
 25  ω    -31.00  30.00   0.50    4.00    --  -40.33  25.00-120.00  122
 26  ω    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-180.00   64
 27  ω    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-150.00   64
 28  ω    -47.00 -15.00   0.50   16.00    --  -82.50  42.00-120.00   64
 29  ω   -106.00 -25.00   0.50    4.00    --  -40.33 -39.00 -73.00  162
 30  ω    -35.00  24.00   0.50    4.00    --   40.33 -12.00   0.00  118
 31  ω    -30.00  31.00   0.50    4.00    --   40.33 -25.00 150.00  122
 32  ω    -44.00  26.00   0.50    4.00    --  -40.33  39.00  80.00  140
 33  ω    -44.00 -16.00   0.50   16.00    --  -82.50  39.00  80.00   56
 34  ω    -68.00 -14.00   0.50   16.00    --  -82.50  59.00 120.00  108
 35  ω    -84.00 -15.00   0.50   16.00    --  -82.50 117.00 150.00  138
 36  ω   -108.00 -17.00   0.50    4.00    --  -40.33 -64.00 120.00  182
 37  ω   -109.00 -70.00   0.50    4.00    --  -40.33 -77.00 -90.00   78
 38  ω   -109.00 -13.00   0.50    4.00    --  -40.33 -77.00-150.00  192
 39  ω   -148.00 -67.00   0.50   16.00    --  -82.50 -39.00 -73.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0306576000
_diffrn_orient_matrix_UB_12      -0.1087416000
_diffrn_orient_matrix_UB_13      -0.0448900000
_diffrn_orient_matrix_UB_21      0.1667014000
_diffrn_orient_matrix_UB_22      -0.0982042000
_diffrn_orient_matrix_UB_23      -0.0029982000
_diffrn_orient_matrix_UB_31      -0.0360552000
_diffrn_orient_matrix_UB_32      -0.0923220000
_diffrn_orient_matrix_UB_33      0.0808482000
_diffrn_oxdiff_digest_frames     
;
01d309e7bb1827ae14e19080ae4731f90e000250501
;
_diffrn_oxdiff_digest_hkl        
;
01138573ad47d00c089eaabdc25c15e2f15e7a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6424
_reflns_number_total             6570
_reflns_odcompleteness_completeness 93.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+1.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H50A(0.6) H50B(0.6) H50C(0.4) H50D(0.4) H52A(0.6) H52B(0.6)
 H52C(0.4) H52D(0.4) C51B(0.6) H51A(0.6) H51B(0.6) C51A(0.4) H51C(0.4)
 H51D(0.4) O15A(0.7) H15A(0.7) H15B(0.7) O15B(0.3) H15C(0.3) H15D(0.3)
 Fixed Uiso: H9(0.051) H12(0.039) H13A(0.039) H13B(0.039) H31(0.102)
 H32(0.087) H34(0.069) H35(0.09) H38(0.041) H39(0.037) H41(0.04) H42(0.043)
 H47(0.042) H48(0.04) H49(0.047) H50A(0.062) H50B(0.062) H50C(0.062)
 H50D(0.062) H52A(0.06) H52B(0.06) H52C(0.06) H52D(0.06) H56A(0.077)
 H56B(0.077) H56C(0.077) H51A(0.044) H51B(0.044) H51C(0.055) H51D(0.055)
 H2(0.043) H5(0.038) H6A(0.038) H6B(0.038) H1(0.053) H2A(0.052) H4(0.045)
 H5A(0.05) H8(0.042) H9A(0.038) H11(0.039) H12A(0.039) H17(0.042) H18(0.04)
 H19(0.046) H20A(0.077) H20B(0.077) H21A(0.074) H21B(0.074) H22A(0.059)
 H22B(0.059) H26A(0.104) H26B(0.104) H26C(0.104) H3(0.053) H28(0.041)
 H29(0.038) H9B(0.048) H58(0.04) H59(0.038) H13C(0.158) H13D(0.158) H15A(0.188)
 H15B(0.188) H15C(0.078) H15D(0.078) H14A(0.143) H14B(0.143)
 Fixed X: H9(0.716499) H12(0.394) H13A(0.5143) H13B(0.558101) H31(0.9609)
 H32(0.851201) H34(0.876699) H35(0.974499) H38(0.5496) H39(0.4511) H41(0.7388)
 H42(0.8323) H47(0.286599) H48(0.2973) H49(0.325901) H50A(0.611001)
 H50B(0.5469) H50C(0.5036) H50D(0.613701) H52A(0.4527) H52B(0.318101)
 H52C(0.3491) H52D(0.3807) H56A(-0.0185) H56B(-0.132799) H56C(-0.148299)
 H51A(0.423201) H51B(0.5728) H51C(0.5828) H51D(0.591901) H2(0.768001)
 H5(0.0811) H6A(0.244499) H6B(0.3041) H1(1.1797) H2A(1.058801) H4(0.954)
 H5A(1.1314) H8(0.6768) H9A(0.482399) H11(0.2623) H12A(0.4582) H17(-0.0572)
 H18(-0.0754) H19(-0.083401) H20A(-0.0774) H20B(-0.217) H21A(-0.090401) H21B(-
 0.1619) H22A(0.068501) H22B(0.141601) H26A(0.5906) H26B(0.4685) H26C(0.4999)
 H3(0.173) H28(0.1399) H29(0.0772) H9B(0.6904) H58(0.5296) H59(0.3928)
 H13C(0.428901) H13D(0.5403) H15A(0.682301) H15B(0.764) H15C(0.8307)
 H15D(0.8014) H14A(0.8156) H14B(0.7075)
 Fixed Y: H9(0.9129) H12(0.171801) H13A(0.3315) H13B(0.4279) H31(1.331901)
 H32(1.1869) H34(1.1454) H35(1.312301) H38(0.820001) H39(0.633901)
 H41(0.508301) H42(0.6998) H47(0.0576) H48(0.1078) H49(0.1874) H50A(0.191401)
 H50B(0.056399) H50C(0.084499) H50D(0.121501) H52A(0.4418) H52B(0.4159)
 H52C(0.334399) H52D(0.4821) H56A(0.8695) H56B(0.9057) H56C(0.7986)
 H51A(0.1444) H51B(0.1855) H51C(0.3569) H51D(0.2556) H2(0.695601) H5(0.4519)
 H6A(0.5793) H6B(0.584399) H1(0.984699) H2A(0.9316) H4(0.778399) H5A(0.9023)
 H8(0.5192) H9A(0.4267) H11(0.6393) H12A(0.725) H17(0.305201) H18(0.2469)
 H19(0.2333) H20A(0.463901) H20B(0.4121) H21A(0.349) H21B(0.236899)
 H22A(0.0799) H22B(0.2092) H26A(-0.2894) H26B(-0.351999) H26C(-0.2147)
 H3(0.837399) H28(0.753201) H29(0.5839) H9B(0.1706) H58(0.0312) H59(0.027101)
 H13C(0.8372) H13D(0.7137) H15A(0.9383) H15B(0.823201) H15C(0.647201)
 H15D(0.793) H14A(0.4738) H14B(0.5857)
 Fixed Z: H9(0.3569) H12(0.482499) H13A(0.49) H13B(0.4168) H31(0.381801)
 H32(0.475499) H34(0.211901) H35(0.246799) H38(0.352) H39(0.3514) H41(0.155601)
 H42(0.1525) H47(0.418301) H48(0.2821) H49(0.149) H50A(0.0727) H50B(0.088201)
 H50C(0.0514) H50D(0.097) H52A(-0.0221) H52B(-0.052601) H52C(-0.046) H52D(-
 0.0378) H56A(-0.0913) H56B(-0.0137) H56C(-0.067801) H51A(-0.020401) H51B(-
 0.0515) H51C(0.0174) H51D(-0.0468) H2(-0.356899) H5(-0.468699) H6A(-0.4756)
 H6B(-0.401999) H1(-0.4022) H2A(-0.491699) H4(-0.222601) H5A(-0.2663) H8(-
 0.3425) H9A(-0.338099) H11(-0.148899) H12A(-0.1508) H17(-0.404799) H18(-
 0.2686) H19(-0.131999) H20A(-0.055401) H20B(-0.055401) H21A(0.0712)
 H21B(0.051201) H22A(0.0598) H22B(0.0323) H26A(0.0134) H26B(0.067901)
 H26C(0.0891) H3(0.3627) H28(0.191701) H29(0.2751) H9B(0.650001) H58(0.819)
 H59(0.736599) H13C(0.5676) H13D(0.539399) H15A(0.4723) H15B(0.5254)
 H15C(0.4928) H15D(0.507) H14A(0.476398) H14B(0.5157)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O7 O 0.8118(4) 0.9615(4) 0.1785(2) 0.0507(8) Uani 1 d . . .
O8 O 0.1153(4) 0.4529(4) 0.16584(18) 0.0491(8) Uani 1 d I . .
N8 N 0.8041(4) 1.0743(5) 0.4055(3) 0.0574(13) Uani 1 d . . .
N9 N 0.7581(4) 0.9547(4) 0.3147(2) 0.0422(9) Uani 1 d . . .
H9 H 0.7165 0.9129 0.3569 0.051 Uiso 1 d . . .
N10 N 0.4044(4) 0.2609(4) 0.2694(2) 0.0310(7) Uani 1 d . . .
N11 N 0.5011(4) 0.4092(4) 0.1764(2) 0.0348(8) Uani 1 d . . .
N12 N 0.3950(4) 0.1963(4) 0.4313(2) 0.0326(7) Uani 1 d . . .
H12 H 0.3940 0.1718 0.4825 0.039 Uiso 1 d . . .
N13 N 0.5163(4) 0.3602(4) 0.4390(2) 0.0329(7) Uani 1 d . . .
H13A H 0.5143 0.3315 0.4900 0.039 Uiso 1 d . . .
H13B H 0.5581 0.4279 0.4168 0.039 Uiso 1 d . . .
N14 N 0.3067(4) 0.3773(4) 0.06992(19) 0.0338(8) Uani 1 d I . .
C31 C 0.9226(6) 1.2647(7) 0.3667(6) 0.084(3) Uani 1 d . . .
H31 H 0.9609 1.3319 0.3818 0.102 Uiso 1 d . . .
C32 C 0.8582(6) 1.1762(7) 0.4218(5) 0.072(2) Uani 1 d . . .
H32 H 0.8512 1.1869 0.4755 0.087 Uiso 1 d . . .
C33 C 0.8148(5) 1.0650(5) 0.3270(4) 0.0477(12) Uani 1 d . . .
C34 C 0.8742(6) 1.1530(5) 0.2654(4) 0.0577(15) Uani 1 d . . .
H34 H 0.8767 1.1454 0.2119 0.069 Uiso 1 d . . .
C35 C 0.9306(6) 1.2527(6) 0.2866(5) 0.076(2) Uani 1 d . . .
H35 H 0.9745 1.3123 0.2468 0.090 Uiso 1 d . . .
C36 C 0.7618(5) 0.9073(5) 0.2436(3) 0.0406(11) Uani 1 d . . .
C37 C 0.7002(5) 0.7822(5) 0.2513(3) 0.0341(9) Uani 1 d . . .
C38 C 0.5859(5) 0.7585(5) 0.3116(2) 0.0344(9) Uani 1 d . . .
H38 H 0.5496 0.8200 0.3520 0.041 Uiso 1 d . . .
C39 C 0.5280(4) 0.6458(5) 0.3117(2) 0.0308(8) Uani 1 d . . .
H39 H 0.4511 0.6339 0.3514 0.037 Uiso 1 d . . .
C40 C 0.5834(4) 0.5500(4) 0.2539(2) 0.0289(8) Uani 1 d . . .
C41 C 0.6993(5) 0.5719(5) 0.1945(2) 0.0341(9) Uani 1 d . . .
H41 H 0.7388 0.5083 0.1556 0.040 Uiso 1 d . . .
C42 C 0.7557(5) 0.6857(5) 0.1928(3) 0.0357(9) Uani 1 d . . .
H42 H 0.8323 0.6998 0.1525 0.043 Uiso 1 d . . .
C43 C 0.5168(4) 0.4349(4) 0.2496(2) 0.0300(8) Uani 1 d . . .
C44 C 0.4589(4) 0.3414(4) 0.3097(2) 0.0284(8) Uani 1 d . . .
C45 C 0.4325(5) 0.3062(5) 0.1899(2) 0.0320(9) Uani 1 d . . .
C46 C 0.4576(4) 0.3004(4) 0.3945(2) 0.0305(9) Uani 1 d . . .
C47 C 0.3324(5) 0.1261(5) 0.3897(3) 0.0354(9) Uani 1 d . . .
H47 H 0.2866 0.0576 0.4183 0.042 Uiso 1 d . . .
C48 C 0.3368(5) 0.1557(5) 0.3097(2) 0.0344(9) Uani 1 d . . .
H48 H 0.2973 0.1078 0.2821 0.040 Uiso 1 d . . .
C49 C 0.3886(5) 0.2499(5) 0.1249(3) 0.0390(10) Uani 1 d I . .
H49 H 0.3259 0.1874 0.1490 0.047 Uiso 1 d . . .
C50 C 0.5225(6) 0.1636(6) 0.0704(3) 0.0520(12) Uani 1 d . . .
H50A H 0.6110 0.1914 0.0727 0.062 Uiso 0.60 d A 1 .
H50B H 0.5469 0.0564 0.0882 0.062 Uiso 0.60 d B 1 .
H50C H 0.5036 0.0845 0.0514 0.062 Uiso 0.40 d C 2 .
H50D H 0.6137 0.1215 0.0970 0.062 Uiso 0.40 d D 2 .
C52 C 0.3872(5) 0.3799(7) -0.0128(3) 0.0496(12) Uani 1 d . . .
H52A H 0.4527 0.4418 -0.0221 0.060 Uiso 0.60 d E 1 .
H52B H 0.3181 0.4159 -0.0526 0.060 Uiso 0.60 d F 1 .
H52C H 0.3491 0.3344 -0.0460 0.060 Uiso 0.40 d G 2 .
H52D H 0.3807 0.4821 -0.0378 0.060 Uiso 0.40 d H 2 .
C53 C 0.1755(5) 0.4709(5) 0.0946(2) 0.0364(10) Uani 1 d . . .
C54 C 0.0966(5) 0.5949(5) 0.0383(3) 0.0383(10) Uani 1 d I . .
C55 C 0.0188(5) 0.7003(6) -0.0003(3) 0.0410(11) Uani 1 d . . .
C56 C -0.0790(6) 0.8292(6) -0.0473(3) 0.0514(12) Uani 1 d I . .
H56A H -0.0185 0.8695 -0.0913 0.077 Uiso 1 d . . .
H56B H -0.1328 0.9057 -0.0137 0.077 Uiso 1 d . . .
H56C H -0.1483 0.7986 -0.0678 0.077 Uiso 1 d . . .
C51B C 0.4838(8) 0.2002(9) -0.0118(4) 0.0372(16) Uani 0.60 d I 1 .
H51A H 0.4232 0.1444 -0.0204 0.044 Uiso 0.60 d J 1 .
H51B H 0.5728 0.1855 -0.0515 0.044 Uiso 0.60 d K 1 .
C51A C 0.5338(13) 0.2946(15) 0.0013(7) 0.048(3) Uani 0.40 d I 2 .
H51C H 0.5828 0.3569 0.0174 0.055 Uiso 0.40 d L 2 .
H51D H 0.5919 0.2556 -0.0468 0.055 Uiso 0.40 d M 2 .
O1 O 0.7429(3) 0.7040(3) -0.17980(18) 0.0429(7) Uani 1 d . . .
O2 O 0.1866(3) 0.0152(3) -0.16458(16) 0.0370(7) Uani 1 d . . .
N1 N 0.9320(4) 0.8319(4) -0.4134(2) 0.0377(8) Uani 1 d . . .
N2 N 0.7911(4) 0.7200(4) -0.3167(2) 0.0360(8) Uani 1 d . . .
H2 H 0.7680 0.6956 -0.3569 0.043 Uiso 1 d . . .
N3 N 0.0673(3) 0.3529(4) -0.2564(2) 0.0295(7) Uani 1 d . . .
N4 N 0.1692(4) 0.4035(4) -0.1635(2) 0.0335(8) Uani 1 d . . .
N5 N 0.0821(4) 0.4254(4) -0.4177(2) 0.0318(7) Uani 1 d . . .
H5 H 0.0811 0.4519 -0.4687 0.038 Uiso 1 d . . .
N6 N 0.2481(4) 0.5542(4) -0.4247(2) 0.0317(7) Uani 1 d . . .
H6A H 0.2445 0.5793 -0.4756 0.038 Uiso 1 d . . .
H6B H 0.3041 0.5844 -0.4020 0.038 Uiso 1 d . . .
N7 N 0.0820(4) 0.1472(4) -0.06104(19) 0.0332(8) Uani 1 d . . .
C1 C 1.1105(5) 0.9325(5) -0.3839(3) 0.0441(11) Uani 1 d . . .
H1 H 1.1797 0.9847 -0.4022 0.053 Uiso 1 d . . .
C2 C 1.0359(5) 0.9015(5) -0.4370(3) 0.0433(10) Uani 1 d . . .
H2A H 1.0588 0.9316 -0.4917 0.052 Uiso 1 d . . .
C3 C 0.9030(4) 0.7884(4) -0.3346(3) 0.0328(9) Uani 1 d . . .
C4 C 0.9754(5) 0.8112(5) -0.2769(3) 0.0377(10) Uani 1 d . . .
H4 H 0.9540 0.7784 -0.2226 0.045 Uiso 1 d . . .
C5 C 1.0805(5) 0.8848(5) -0.3032(3) 0.0410(10) Uani 1 d . . .
H5A H 1.1314 0.9023 -0.2663 0.050 Uiso 1 d . . .
C6 C 0.7138(5) 0.6867(5) -0.2430(3) 0.0365(9) Uani 1 d . . .
C7 C 0.5889(4) 0.6308(4) -0.2466(3) 0.0327(9) Uani 1 d . . .
C8 C 0.5940(4) 0.5413(5) -0.3031(3) 0.0353(9) Uani 1 d . . .
H8 H 0.6768 0.5192 -0.3425 0.042 Uiso 1 d . . .
C9 C 0.4766(4) 0.4870(4) -0.3006(2) 0.0321(9) Uani 1 d . . .
H9A H 0.4824 0.4267 -0.3381 0.038 Uiso 1 d . . .
C10 C 0.3506(4) 0.5205(4) -0.2429(2) 0.0297(8) Uani 1 d . . .
C11 C 0.3457(4) 0.6127(5) -0.1873(2) 0.0325(9) Uani 1 d . . .
H11 H 0.2623 0.6393 -0.1489 0.039 Uiso 1 d . . .
C12 C 0.4624(5) 0.6652(5) -0.1889(2) 0.0329(9) Uani 1 d . . .
H12A H 0.4582 0.7250 -0.1508 0.039 Uiso 1 d . . .
C13 C 0.2311(4) 0.4557(4) -0.2367(2) 0.0287(8) Uani 1 d . . .
C14 C 0.1681(4) 0.4274(4) -0.2969(2) 0.0251(8) Uani 1 d . . .
C15 C 0.0710(4) 0.3427(5) -0.1761(2) 0.0327(9) Uani 1 d . . .
C16 C 0.1682(4) 0.4708(4) -0.3814(2) 0.0280(8) Uani 1 d . . .
C17 C -0.0049(5) 0.3384(5) -0.3763(3) 0.0354(9) Uani 1 d . . .
H17 H -0.0572 0.3052 -0.4048 0.042 Uiso 1 d . . .
C18 C -0.0154(4) 0.3025(5) -0.2963(3) 0.0337(9) Uani 1 d . . .
H18 H -0.0754 0.2469 -0.2686 0.040 Uiso 1 d . . .
C19 C -0.0182(5) 0.2699(5) -0.1098(3) 0.0385(10) Uani 1 d . . .
H19 H -0.0834 0.2333 -0.1320 0.046 Uiso 1 d . . .
C20 C -0.1119(6) 0.3765(6) -0.0487(3) 0.0636(15) Uani 1 d . . .
H20A H -0.0774 0.4639 -0.0554 0.077 Uiso 1 d . . .
H20B H -0.2170 0.4121 -0.0554 0.077 Uiso 1 d . . .
C21 C -0.0858(6) 0.2855(7) 0.0322(4) 0.0625(15) Uani 1 d . . .
H21A H -0.0904 0.3490 0.0712 0.074 Uiso 1 d . . .
H21B H -0.1619 0.2369 0.0512 0.074 Uiso 1 d . . .
C22 C 0.0637(6) 0.1712(5) 0.0232(3) 0.0485(12) Uani 1 d . . .
H22A H 0.0685 0.0799 0.0598 0.059 Uiso 1 d . . .
H22B H 0.1416 0.2092 0.0323 0.059 Uiso 1 d . . .
C23 C 0.1829(4) 0.0287(5) -0.0938(2) 0.0329(9) Uani 1 d . . .
C24 C 0.2873(5) -0.0766(5) -0.0422(3) 0.0364(9) Uani 1 d . . .
C25 C 0.3798(6) -0.1606(5) -0.0033(3) 0.0443(11) Uani 1 d . . .
C26 C 0.4940(7) -0.2634(6) 0.0461(4) 0.0688(17) Uani 1 d . . .
H26A H 0.5906 -0.2894 0.0134 0.104 Uiso 1 d . . .
H26B H 0.4685 -0.3520 0.0679 0.104 Uiso 1 d . . .
H26C H 0.4999 -0.2147 0.0891 0.104 Uiso 1 d . . .
O3 O 0.2002(3) 0.8999(3) 0.32987(17) 0.0356(6) Uani 1 d . . .
H3 H 0.1730 0.8374 0.3627 0.053 Uiso 1 d . . .
O4 O 0.2344(4) 0.9599(4) 0.19820(18) 0.0456(8) Uani 1 d . . .
O5 O 0.1657(3) 0.6779(3) 0.42193(16) 0.0362(7) Uani 1 d . . .
O6 O 0.0557(3) 0.5096(3) 0.42211(17) 0.0409(7) Uani 1 d . . .
C27 C 0.1969(4) 0.8786(5) 0.2567(2) 0.0330(9) Uani 1 d . . .
C28 C 0.1463(5) 0.7550(5) 0.2449(2) 0.0346(9) Uani 1 d . . .
H28 H 0.1399 0.7532 0.1917 0.041 Uiso 1 d . . .
C29 C 0.1090(4) 0.6461(5) 0.2975(2) 0.0319(9) Uani 1 d . . .
H29 H 0.0772 0.5839 0.2751 0.038 Uiso 1 d . . .
C30 C 0.1105(4) 0.6092(4) 0.3866(2) 0.0298(8) Uani 1 d . . .
O9 O 0.7447(3) 0.1681(3) 0.68222(16) 0.0324(6) Uani 1 d . . .
H9B H 0.6904 0.1706 0.6500 0.048 Uiso 1 d . . .
O10 O 0.7444(3) 0.1250(4) 0.81410(18) 0.0429(7) Uani 1 d . . .
O11 O 0.5657(3) 0.1871(3) 0.59007(16) 0.0326(6) Uani 1 d . . .
O12 O 0.3900(4) 0.0862(4) 0.58995(18) 0.0458(8) Uani 1 d . . .
C57 C 0.6889(4) 0.1231(4) 0.7554(3) 0.0335(9) Uani 1 d . . .
C58 C 0.5562(5) 0.0690(5) 0.7662(2) 0.0342(9) Uani 1 d . . .
H58 H 0.5296 0.0312 0.8190 0.040 Uiso 1 d . . .
C59 C 0.4696(4) 0.0659(5) 0.7142(2) 0.0314(8) Uani 1 d . . .
H59 H 0.3928 0.0271 0.7366 0.038 Uiso 1 d . . .
C60 C 0.4774(4) 0.1155(4) 0.6256(2) 0.0296(8) Uani 1 d . . .
O13 O 0.4589(7) 0.7839(7) 0.5292(4) 0.1073(17) Uani 1 d . . .
H13C H 0.4289 0.8372 0.5676 0.158 Uiso 1 d . . .
H13D H 0.5403 0.7137 0.5394 0.158 Uiso 1 d . . .
O15A O 0.6930(11) 0.8487(8) 0.4964(5) 0.126(4) Uani 0.70 d N 1 .
H15A H 0.6823 0.9383 0.4723 0.188 Uiso 0.70 d O 1 .
H15B H 0.7640 0.8232 0.5254 0.188 Uiso 0.70 d P 1 .
O15B O 0.7675(12) 0.7366(16) 0.4881(7) 0.054(3) Uani 0.30 d Q 2 .
H15C H 0.8307 0.6472 0.4928 0.078 Uiso 0.30 d R 2 .
H15D H 0.8014 0.7930 0.5070 0.078 Uiso 0.30 d S 2 .
O14 O 0.7208(6) 0.5171(6) 0.4871(3) 0.0962(16) Uani 1 d . . .
H14A H 0.8156 0.4738 0.4764 0.143 Uiso 1 d . . .
H14B H 0.7075 0.5857 0.5157 0.143 Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C36 1.221(6) . ?
O8 C53 1.255(5) . ?
N8 C32 1.346(6) . ?
N8 C33 1.346(7) . ?
N9 H9 0.856(4) . ?
N9 C33 1.409(5) . ?
N9 C36 1.369(6) . ?
N10 C44 1.401(5) . ?
N10 C45 1.352(5) . ?
N10 C48 1.388(5) . ?
N11 C43 1.368(5) . ?
N11 C45 1.328(5) . ?
N12 H12 0.861(3) . ?
N12 C46 1.335(5) . ?
N12 C47 1.394(5) . ?
N13 H13A 0.861(3) . ?
N13 H13B 0.868(3) . ?
N13 C46 1.331(5) . ?
N14 C49 1.466(6) . ?
N14 C52 1.482(5) . ?
N14 C53 1.314(6) . ?
C31 H31 0.938(5) . ?
C31 C32 1.350(11) . ?
C31 C35 1.384(11) . ?
C32 H32 0.932(7) . ?
C33 C34 1.382(8) . ?
C34 H34 0.928(7) . ?
C34 C35 1.380(7) . ?
C35 H35 0.936(7) . ?
C36 C37 1.485(6) . ?
C37 C38 1.404(6) . ?
C37 C42 1.401(6) . ?
C38 H38 0.936(4) . ?
C38 C39 1.375(6) . ?
C39 H39 0.926(4) . ?
C39 C40 1.389(5) . ?
C40 C41 1.402(6) . ?
C40 C43 1.472(5) . ?
C41 H41 0.930(4) . ?
C41 C42 1.369(6) . ?
C42 H42 0.936(4) . ?
C43 C44 1.394(6) . ?
C44 C46 1.426(6) . ?
C45 C49 1.506(5) . ?
C47 H47 0.926(4) . ?
C47 C48 1.338(6) . ?
C48 H48 0.921(4) . ?
C49 H49 0.975(4) . ?
C49 C50 1.522(7) . ?
C50 H50A 0.981(5) . ?
C50 H50B 0.970(5) . ?
C50 H50C 0.963(5) . ?
C50 H50D 0.980(5) . ?
C50 C51B 1.465(8) . ?
C50 C51A 1.567(14) . ?
C52 H52A 0.977(5) . ?
C52 H52B 0.967(4) . ?
C52 H52C 0.964(5) . ?
C52 H52D 0.975(6) . ?
C52 C51B 1.647(9) . ?
C52 C51A 1.393(13) . ?
C53 C54 1.452(7) . ?
C54 C55 1.187(6) . ?
C55 C56 1.461(7) . ?
C56 H56A 0.965(5) . ?
C56 H56B 0.963(5) . ?
C56 H56C 0.953(5) . ?
C51B H50C 1.377(8) . ?
C51B H52C 1.578(7) . ?
C51B H51A 0.960(7) . ?
C51B H51B 0.972(7) . ?
C51B H51D 1.318(7) . ?
C51A H50A 1.540(12) . ?
C51A H52A 1.374(13) . ?
C51A H51B 1.422(11) . ?
C51A H51C 0.980(13) . ?
C51A H51D 0.965(11) . ?
O1 C6 1.220(5) . ?
O2 C23 1.236(5) . ?
N1 C2 1.343(6) . ?
N1 C3 1.338(6) . ?
N2 H2 0.855(3) . ?
N2 C3 1.399(5) . ?
N2 C6 1.379(6) . ?
N3 C14 1.400(5) . ?
N3 C15 1.364(5) . ?
N3 C18 1.385(5) . ?
N4 C13 1.362(5) . ?
N4 C15 1.331(5) . ?
N5 H5 0.860(3) . ?
N5 C16 1.341(5) . ?
N5 C17 1.387(6) . ?
N6 H6A 0.860(3) . ?
N6 H6B 0.867(3) . ?
N6 C16 1.325(5) . ?
N7 C19 1.458(6) . ?
N7 C22 1.474(5) . ?
N7 C23 1.350(5) . ?
C1 H1 0.938(4) . ?
C1 C2 1.383(6) . ?
C1 C5 1.377(7) . ?
C2 H2A 0.933(5) . ?
C3 C4 1.395(6) . ?
C4 H4 0.929(5) . ?
C4 C5 1.383(6) . ?
C5 H5A 0.936(4) . ?
C6 C7 1.484(6) . ?
C7 C8 1.397(5) . ?
C7 C12 1.399(6) . ?
C8 H8 0.931(4) . ?
C8 C9 1.384(6) . ?
C9 H9A 0.927(4) . ?
C9 C10 1.394(6) . ?
C10 C11 1.405(5) . ?
C10 C13 1.458(6) . ?
C11 H11 0.929(4) . ?
C11 C12 1.368(6) . ?
C12 H12A 0.936(4) . ?
C13 C14 1.395(5) . ?
C14 C16 1.424(6) . ?
C15 C19 1.500(6) . ?
C17 H17 0.923(4) . ?
C17 C18 1.339(6) . ?
C18 H18 0.922(4) . ?
C19 H19 0.973(4) . ?
C19 C20 1.541(7) . ?
C20 H20A 0.982(6) . ?
C20 H20B 0.963(6) . ?
C20 C21 1.498(8) . ?
C21 H21A 0.974(5) . ?
C21 H21B 0.970(7) . ?
C21 C22 1.470(7) . ?
C22 H22A 0.964(5) . ?
C22 H22B 0.982(5) . ?
C23 C24 1.439(6) . ?
C24 C25 1.178(6) . ?
C25 C26 1.464(7) . ?
C26 H26A 0.964(7) . ?
C26 H26B 0.953(6) . ?
C26 H26C 0.965(6) . ?
O3 H3 0.816(3) . ?
O3 C27 1.315(5) . ?
O4 C27 1.223(5) . ?
O5 C30 1.263(4) . ?
O6 C30 1.249(5) . ?
C27 C28 1.485(6) . ?
C28 H28 0.928(4) . ?
C28 C29 1.342(6) . ?
C29 H29 0.924(4) . ?
C29 C30 1.497(6) . ?
O9 H9B 0.816(3) . ?
O9 C57 1.320(5) . ?
O10 C57 1.225(5) . ?
O11 C60 1.267(5) . ?
O12 C60 1.252(5) . ?
C57 C58 1.499(6) . ?
C58 H58 0.929(4) . ?
C58 C59 1.334(6) . ?
C59 H59 0.924(4) . ?
C59 C60 1.494(6) . ?
O13 H13C 0.858(6) . ?
O13 H13D 0.854(6) . ?
O15A H15A 0.857(9) . ?
O15A H15B 0.853(7) . ?
O15A H15D 1.019(8) . ?
O15B H15B 1.132(11) . ?
O15B H15C 0.859(14) . ?
O15B H15D 0.856(10) . ?
O14 H14A 0.856(5) . ?
O14 H14B 0.856(5) . ?

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
C33 N8 C32 115.3(6) . . ?
C33 N9 H9 115.5(4) . . ?
C36 N9 H9 116.7(4) . . ?
C36 N9 C33 127.8(4) . . ?
C45 N10 C44 107.1(3) . . ?
C45 N10 C48 130.5(3) . . ?
C48 N10 C44 122.4(3) . . ?
C45 N11 C43 107.2(4) . . ?
C46 N12 H12 118.4(3) . . ?
C46 N12 C47 122.4(3) . . ?
C47 N12 H12 119.3(4) . . ?
H13A N13 H13B 119.0(4) . . ?
C46 N13 H13A 120.6(4) . . ?
C46 N13 H13B 120.4(4) . . ?
C49 N14 C52 111.9(3) . . ?
C53 N14 C49 121.2(3) . . ?
C53 N14 C52 126.9(4) . . ?
C32 C31 H31 121.6(9) . . ?
C32 C31 C35 117.5(5) . . ?
C35 C31 H31 120.8(9) . . ?
N8 C32 C31 125.4(7) . . ?
N8 C32 H32 117.7(8) . . ?
C31 C32 H32 116.9(6) . . ?
N8 C33 N9 112.1(5) . . ?
N8 C33 C34 124.3(5) . . ?
C34 C33 N9 123.6(5) . . ?
C33 C34 H34 121.7(5) . . ?
C35 C34 C33 117.2(6) . . ?
C35 C34 H34 121.1(6) . . ?
C31 C35 H35 119.9(6) . . ?
C34 C35 C31 120.2(7) . . ?
C34 C35 H35 120.0(8) . . ?
O7 C36 N9 123.7(4) . . ?
O7 C36 C37 121.6(4) . . ?
N9 C36 C37 114.7(4) . . ?
C38 C37 C36 124.0(4) . . ?
C42 C37 C36 117.7(4) . . ?
C42 C37 C38 118.2(4) . . ?
C37 C38 H38 119.4(4) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 120.0(4) . . ?
C38 C39 H39 119.0(4) . . ?
C38 C39 C40 121.1(4) . . ?
C40 C39 H39 119.9(4) . . ?
C39 C40 C41 118.3(4) . . ?
C39 C40 C43 122.1(4) . . ?
C41 C40 C43 119.4(3) . . ?
C40 C41 H41 119.8(4) . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.2(4) . . ?
C37 C42 H42 119.1(4) . . ?
C41 C42 C37 120.7(4) . . ?
C41 C42 H42 120.2(4) . . ?
N11 C43 C40 119.6(4) . . ?
N11 C43 C44 109.0(3) . . ?
C44 C43 C40 131.3(3) . . ?
N10 C44 C46 117.5(3) . . ?
C43 C44 N10 105.4(3) . . ?
C43 C44 C46 136.7(3) . . ?
N10 C45 C49 124.5(4) . . ?
N11 C45 N10 111.3(3) . . ?
N11 C45 C49 124.2(4) . . ?
N12 C46 C44 118.4(3) . . ?
N13 C46 N12 118.2(4) . . ?
N13 C46 C44 123.4(4) . . ?
N12 C47 H47 119.0(4) . . ?
C48 C47 N12 121.5(4) . . ?
C48 C47 H47 119.5(4) . . ?
N10 C48 H48 120.9(4) . . ?
C47 C48 N10 117.5(3) . . ?
C47 C48 H48 121.6(4) . . ?
N14 C49 C45 109.9(3) . . ?
N14 C49 H49 110.0(4) . . ?
N14 C49 C50 103.6(4) . . ?
C45 C49 H49 109.7(4) . . ?
C45 C49 C50 113.6(4) . . ?
C50 C49 H49 109.9(4) . . ?
C49 C50 H50A 109.9(4) . . ?
C49 C50 H50B 110.2(5) . . ?
C49 C50 H50C 112.5(5) . . ?
C49 C50 H50D 111.7(4) . . ?
C49 C50 C51A 99.5(5) . . ?
H50A C50 H50B 107.6(5) . . ?
H50A C50 H50C 136.3(6) . . ?
H50A C50 H50D 42.5(2) . . ?
H50B C50 H50C 46.9(2) . . ?
H50B C50 H50D 67.3(4) . . ?
H50C C50 H50D 109.4(5) . . ?
C51B C50 C49 108.5(5) . . ?
C51B C50 H50A 110.3(5) . . ?
C51B C50 H50B 110.3(5) . . ?
C51B C50 H50C 65.3(4) . . ?
C51B C50 H50D 137.7(6) . . ?
C51B C50 C51A 47.8(5) . . ?
C51A C50 H50A 70.1(6) . . ?
C51A C50 H50B 148.4(6) . . ?
C51A C50 H50C 112.0(6) . . ?
C51A C50 H50D 111.5(6) . . ?
N14 C52 H52A 111.7(4) . . ?
N14 C52 H52B 111.6(4) . . ?
N14 C52 H52C 111.6(4) . . ?
N14 C52 H52D 111.3(4) . . ?
N14 C52 C51B 100.1(4) . . ?
H52A C52 H52B 109.2(5) . . ?
H52A C52 H52C 135.7(5) . . ?
H52A C52 H52D 44.2(2) . . ?
H52B C52 H52C 44.22(19) . . ?
H52B C52 H52D 69.0(3) . . ?
H52C C52 H52D 109.5(4) . . ?
C51B C52 H52A 112.0(5) . . ?
C51B C52 H52B 112.1(5) . . ?
C51B C52 H52C 68.7(4) . . ?
C51B C52 H52D 145.8(5) . . ?
C51A C52 N14 101.3(6) . . ?
C51A C52 H52A 68.3(6) . . ?
C51A C52 H52B 144.5(6) . . ?
C51A C52 H52C 111.5(7) . . ?
C51A C52 H52D 111.4(7) . . ?
C51A C52 C51B 46.9(6) . . ?
O8 C53 N14 121.0(4) . . ?
O8 C53 C54 119.2(4) . . ?
N14 C53 C54 119.7(4) . . ?
C55 C54 C53 172.2(5) . . ?
C54 C55 C56 179.1(5) . . ?
C55 C56 H56A 109.3(5) . . ?
C55 C56 H56B 109.4(4) . . ?
C55 C56 H56C 109.7(5) . . ?
H56A C56 H56B 108.8(5) . . ?
H56A C56 H56C 109.7(5) . . ?
H56B C56 H56C 110.0(5) . . ?
C50 C51B H50C 39.5(3) . . ?
C50 C51B C52 99.6(4) . . ?
C50 C51B H52C 127.5(5) . . ?
C50 C51B H51A 112.1(7) . . ?
C50 C51B H51B 111.9(6) . . ?
C50 C51B H51D 98.6(5) . . ?
H50C C51B H52C 137.5(5) . . ?
H50C C51B H51A 76.4(5) . . ?
H50C C51B H51B 111.5(6) . . ?
H50C C51B H51D 122.6(5) . . ?
C52 C51B H50C 129.9(5) . . ?
C52 C51B H52C 34.7(2) . . ?
C52 C51B H51A 111.5(6) . . ?
C52 C51B H51B 111.1(6) . . ?
C52 C51B H51D 81.6(4) . . ?
H52C C51B H51A 80.6(4) . . ?
H52C C51B H51B 109.8(6) . . ?
H52C C51B H51D 96.9(5) . . ?
H51A C51B H51B 110.2(6) . . ?
H51A C51B H51D 143.0(6) . . ?
H51B C51B H51D 35.8(3) . . ?
C50 C51A H50A 36.8(4) . . ?
C50 C51A H52A 138.6(9) . . ?
C50 C51A H51B 85.9(7) . . ?
C50 C51A H51C 110.4(9) . . ?
C50 C51A H51D 110.9(11) . . ?
H50A C51A H52A 141.0(8) . . ?
H50A C51A H51B 98.0(8) . . ?
H50A C51A H51C 77.9(7) . . ?
H50A C51A H51D 106.8(10) . . ?
C52 C51A C50 106.9(8) . . ?
C52 C51A H50A 136.4(9) . . ?
C52 C51A H52A 41.3(4) . . ?
C52 C51A H51B 102.3(8) . . ?
C52 C51A H51C 110.0(11) . . ?
C52 C51A H51D 110.5(10) . . ?
H52A C51A H51B 121.0(8) . . ?
H52A C51A H51C 72.9(8) . . ?
H52A C51A H51D 106.5(10) . . ?
H51B C51A H51C 136.7(11) . . ?
H51B C51A H51D 31.1(4) . . ?
H51C C51A H51D 108.2(12) . . ?
C3 N1 C2 117.5(4) . . ?
C3 N2 H2 115.4(4) . . ?
C6 N2 H2 116.0(4) . . ?
C6 N2 C3 128.5(3) . . ?
C15 N3 C14 107.2(3) . . ?
C15 N3 C18 130.2(4) . . ?
C18 N3 C14 122.6(3) . . ?
C15 N4 C13 107.5(3) . . ?
C16 N5 H5 118.2(4) . . ?
C16 N5 C17 122.5(3) . . ?
C17 N5 H5 119.3(3) . . ?
H6A N6 H6B 119.3(4) . . ?
C16 N6 H6A 120.5(3) . . ?
C16 N6 H6B 120.2(4) . . ?
C19 N7 C22 113.2(3) . . ?
C23 N7 C19 120.9(3) . . ?
C23 N7 C22 125.8(4) . . ?
C2 C1 H1 121.1(5) . . ?
C5 C1 H1 120.6(4) . . ?
C5 C1 C2 118.3(4) . . ?
N1 C2 C1 123.2(4) . . ?
N1 C2 H2A 118.9(4) . . ?
C1 C2 H2A 117.9(5) . . ?
N1 C3 N2 112.7(3) . . ?
N1 C3 C4 123.4(4) . . ?
C4 C3 N2 123.9(4) . . ?
C3 C4 H4 121.5(4) . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 H4 120.9(4) . . ?
C1 C5 C4 120.0(4) . . ?
C1 C5 H5A 119.9(5) . . ?
C4 C5 H5A 120.1(5) . . ?
O1 C6 N2 123.3(4) . . ?
O1 C6 C7 122.2(4) . . ?
N2 C6 C7 114.5(4) . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 C12 118.6(4) . . ?
C12 C7 C6 118.3(3) . . ?
C7 C8 H8 119.4(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.5(4) . . ?
C8 C9 H9A 118.9(4) . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9A 119.6(4) . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C13 121.7(3) . . ?
C11 C10 C13 120.3(4) . . ?
C10 C11 H11 120.1(4) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.0(4) . . ?
C7 C12 H12A 119.0(4) . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12A 119.9(4) . . ?
N4 C13 C10 120.5(3) . . ?
N4 C13 C14 109.4(3) . . ?
C14 C13 C10 130.0(4) . . ?
N3 C14 C16 117.6(3) . . ?
C13 C14 N3 105.3(3) . . ?
C13 C14 C16 136.6(4) . . ?
N3 C15 C19 125.9(4) . . ?
N4 C15 N3 110.6(4) . . ?
N4 C15 C19 123.5(4) . . ?
N5 C16 C14 117.8(4) . . ?
N6 C16 N5 119.2(4) . . ?
N6 C16 C14 122.9(3) . . ?
N5 C17 H17 118.8(4) . . ?
C18 C17 N5 121.7(3) . . ?
C18 C17 H17 119.5(4) . . ?
N3 C18 H18 121.1(4) . . ?
C17 C18 N3 117.2(4) . . ?
C17 C18 H18 121.6(4) . . ?
N7 C19 C15 110.4(3) . . ?
N7 C19 H19 110.5(4) . . ?
N7 C19 C20 103.1(4) . . ?
C15 C19 H19 110.2(4) . . ?
C15 C19 C20 112.5(4) . . ?
C20 C19 H19 110.1(4) . . ?
C19 C20 H20A 110.5(5) . . ?
C19 C20 H20B 111.3(5) . . ?
H20A C20 H20B 108.4(5) . . ?
C21 C20 C19 105.3(4) . . ?
C21 C20 H20A 110.2(6) . . ?
C21 C20 H20B 111.2(5) . . ?
C20 C21 H21A 110.8(6) . . ?
C20 C21 H21B 110.3(5) . . ?
H21A C21 H21B 108.2(5) . . ?
C22 C21 C20 107.4(4) . . ?
C22 C21 H21A 110.3(5) . . ?
C22 C21 H21B 109.8(6) . . ?
N7 C22 H22A 111.6(4) . . ?
N7 C22 H22B 110.9(4) . . ?
C21 C22 N7 102.6(4) . . ?
C21 C22 H22A 112.1(5) . . ?
C21 C22 H22B 110.8(4) . . ?
H22A C22 H22B 108.7(5) . . ?
O2 C23 N7 121.3(4) . . ?
O2 C23 C24 122.7(4) . . ?
N7 C23 C24 115.9(4) . . ?
C25 C24 C23 175.9(5) . . ?
C24 C25 C26 179.1(5) . . ?
C25 C26 H26A 109.4(6) . . ?
C25 C26 H26B 109.8(5) . . ?
C25 C26 H26C 109.5(5) . . ?
H26A C26 H26B 109.7(6) . . ?
H26A C26 H26C 108.7(6) . . ?
H26B C26 H26C 109.6(7) . . ?
C27 O3 H3 110.0(3) . . ?
O3 C27 C28 119.8(4) . . ?
O4 C27 O3 120.7(4) . . ?
O4 C27 C28 119.6(4) . . ?
C27 C28 H28 113.9(4) . . ?
C29 C28 C27 131.3(4) . . ?
C29 C28 H28 114.8(4) . . ?
C28 C29 H29 114.7(4) . . ?
C28 C29 C30 130.5(3) . . ?
C30 C29 H29 114.8(4) . . ?
O5 C30 C29 119.8(4) . . ?
O6 C30 O5 123.3(4) . . ?
O6 C30 C29 116.9(3) . . ?
C57 O9 H9B 109.8(3) . . ?
O9 C57 C58 119.1(3) . . ?
O10 C57 O9 120.8(4) . . ?
O10 C57 C58 120.0(4) . . ?
C57 C58 H58 113.6(4) . . ?
C59 C58 C57 131.9(4) . . ?
C59 C58 H58 114.5(4) . . ?
C58 C59 H59 114.8(4) . . ?
C58 C59 C60 130.1(4) . . ?
C60 C59 H59 115.1(4) . . ?
O11 C60 C59 120.6(3) . . ?
O12 C60 O11 122.8(4) . . ?
O12 C60 C59 116.6(4) . . ?
H13C O13 H13D 108.4(7) . . ?
H15A O15A H15B 108.4(10) . . ?
H15A O15A H15D 111.5(12) . . ?
H15B O15A H15D 28.1(3) . . ?
H15B O15B H15C 122.3(11) . . ?
H15B O15B H15D 23.2(3) . . ?
H15C O15B H15D 108.1(12) . . ?
H14A O14 H14B 108.3(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
O7 C36 C37 C38 -150.4(4) . . . . ?
O7 C36 C37 C42 27.1(6) . . . . ?
O8 C53 C54 C55 -1(3) . . . . ?
N8 C33 C34 C35 2.4(7) . . . . ?
N9 C33 C34 C35 -177.7(4) . . . . ?
N9 C36 C37 C38 29.9(6) . . . . ?
N9 C36 C37 C42 -152.7(4) . . . . ?
N10 C44 C46 N12 -4.8(5) . . . . ?
N10 C44 C46 N13 174.9(4) . . . . ?
N10 C45 C49 N14 128.7(4) . . . . ?
N10 C45 C49 C50 -115.8(5) . . . . ?
N11 C43 C44 N10 -1.4(4) . . . . ?
N11 C43 C44 C46 170.5(4) . . . . ?
N11 C45 C49 N14 -49.9(5) . . . . ?
N11 C45 C49 C50 65.6(6) . . . . ?
N12 C47 C48 N10 -0.8(6) . . . . ?
N14 C49 C50 C51B -23.5(5) . . . . ?
N14 C49 C50 C51A 25.0(6) . . . . ?
N14 C52 C51B C50 -37.9(5) . . . . ?
N14 C52 C51A C50 38.3(8) . . . . ?
N14 C53 C54 C55 178(3) . . . . ?
C32 N8 C33 N9 179.2(4) . . . . ?
C32 N8 C33 C34 -0.9(7) . . . . ?
C32 C31 C35 C34 0.0(8) . . . . ?
C33 N8 C32 C31 -1.2(7) . . . . ?
C33 N9 C36 O7 -3.2(7) . . . . ?
C33 N9 C36 C37 176.6(4) . . . . ?
C33 C34 C35 C31 -1.8(7) . . . . ?
C35 C31 C32 N8 1.7(9) . . . . ?
C36 N9 C33 N8 -174.5(4) . . . . ?
C36 N9 C33 C34 5.6(7) . . . . ?
C36 C37 C38 C39 175.8(4) . . . . ?
C36 C37 C42 C41 -177.3(4) . . . . ?
C37 C38 C39 C40 1.8(6) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C38 C39 C40 C43 -175.9(4) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C39 C40 C43 N11 139.9(4) . . . . ?
C39 C40 C43 C44 -38.4(6) . . . . ?
C40 C41 C42 C37 0.9(6) . . . . ?
C40 C43 C44 N10 177.0(4) . . . . ?
C40 C43 C44 C46 -11.0(8) . . . . ?
C41 C40 C43 N11 -35.4(6) . . . . ?
C41 C40 C43 C44 146.3(4) . . . . ?
C42 C37 C38 C39 -1.6(6) . . . . ?
C43 N11 C45 N10 -1.0(5) . . . . ?
C43 N11 C45 C49 177.7(4) . . . . ?
C43 C40 C41 C42 174.7(4) . . . . ?
C43 C44 C46 N12 -176.0(4) . . . . ?
C43 C44 C46 N13 3.7(7) . . . . ?
C44 N10 C45 N11 0.2(5) . . . . ?
C44 N10 C45 C49 -178.6(4) . . . . ?
C44 N10 C48 C47 -3.8(6) . . . . ?
C45 N10 C44 C43 0.8(4) . . . . ?
C45 N10 C44 C46 -173.0(3) . . . . ?
C45 N10 C48 C47 175.7(4) . . . . ?
C45 N11 C43 C40 -177.1(4) . . . . ?
C45 N11 C43 C44 1.5(4) . . . . ?
C45 C49 C50 C51B -142.7(5) . . . . ?
C45 C49 C50 C51A -94.2(6) . . . . ?
C46 N12 C47 C48 2.5(6) . . . . ?
C47 N12 C46 N13 -179.2(4) . . . . ?
C47 N12 C46 C44 0.5(5) . . . . ?
C48 N10 C44 C43 -179.7(4) . . . . ?
C48 N10 C44 C46 6.6(5) . . . . ?
C48 N10 C45 N11 -179.4(4) . . . . ?
C48 N10 C45 C49 1.9(7) . . . . ?
C49 N14 C52 C51B 25.9(4) . . . . ?
C49 N14 C52 C51A -21.8(7) . . . . ?
C49 N14 C53 O8 -1.0(6) . . . . ?
C49 N14 C53 C54 -179.3(3) . . . . ?
C49 C50 C51B C52 38.0(6) . . . . ?
C49 C50 C51A C52 -41.2(8) . . . . ?
C52 N14 C49 C45 117.7(4) . . . . ?
C52 N14 C49 C50 -4.0(4) . . . . ?
C52 N14 C53 O8 176.6(4) . . . . ?
C52 N14 C53 C54 -1.7(6) . . . . ?
C53 N14 C49 C45 -64.4(5) . . . . ?
C53 N14 C49 C50 173.9(4) . . . . ?
C53 N14 C52 C51B -151.9(4) . . . . ?
C53 N14 C52 C51A 160.4(7) . . . . ?
C53 C54 C55 C56 -41(34) . . . . ?
C51B C50 C51A C52 65.1(7) . . . . ?
C51B C52 C51A C50 -55.0(7) . . . . ?
C51A C50 C51B C52 -48.1(7) . . . . ?
C51A C52 C51B C50 58.2(7) . . . . ?
O1 C6 C7 C8 -146.9(4) . . . . ?
O1 C6 C7 C12 30.8(6) . . . . ?
O2 C23 C24 C25 60(6) . . . . ?
N1 C3 C4 C5 1.1(6) . . . . ?
N2 C3 C4 C5 -178.0(4) . . . . ?
N2 C6 C7 C8 34.5(6) . . . . ?
N2 C6 C7 C12 -147.8(4) . . . . ?
N3 C14 C16 N5 -6.0(5) . . . . ?
N3 C14 C16 N6 173.4(3) . . . . ?
N3 C15 C19 N7 120.2(4) . . . . ?
N3 C15 C19 C20 -125.3(5) . . . . ?
N4 C13 C14 N3 -1.2(4) . . . . ?
N4 C13 C14 C16 169.2(4) . . . . ?
N4 C15 C19 N7 -58.0(5) . . . . ?
N4 C15 C19 C20 56.5(6) . . . . ?
N5 C17 C18 N3 -1.4(6) . . . . ?
N7 C19 C20 C21 -15.1(5) . . . . ?
N7 C23 C24 C25 -118(6) . . . . ?
C2 N1 C3 N2 178.8(4) . . . . ?
C2 N1 C3 C4 -0.4(6) . . . . ?
C2 C1 C5 C4 -1.5(7) . . . . ?
C3 N1 C2 C1 -1.4(6) . . . . ?
C3 N2 C6 O1 -5.8(7) . . . . ?
C3 N2 C6 C7 172.8(4) . . . . ?
C3 C4 C5 C1 -0.1(6) . . . . ?
C5 C1 C2 N1 2.4(7) . . . . ?
C6 N2 C3 N1 -167.0(4) . . . . ?
C6 N2 C3 C4 12.1(7) . . . . ?
C6 C7 C8 C9 176.8(4) . . . . ?
C6 C7 C12 C11 -177.7(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C8 C9 C10 C13 -176.0(4) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C9 C10 C13 N4 137.2(4) . . . . ?
C9 C10 C13 C14 -38.7(6) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C10 C13 C14 N3 175.1(4) . . . . ?
C10 C13 C14 C16 -14.6(7) . . . . ?
C11 C10 C13 N4 -39.2(6) . . . . ?
C11 C10 C13 C14 144.9(4) . . . . ?
C12 C7 C8 C9 -0.9(6) . . . . ?
C13 N4 C15 N3 0.3(5) . . . . ?
C13 N4 C15 C19 178.7(4) . . . . ?
C13 C10 C11 C12 175.2(4) . . . . ?
C13 C14 C16 N5 -175.5(4) . . . . ?
C13 C14 C16 N6 3.9(7) . . . . ?
C14 N3 C15 N4 -1.0(4) . . . . ?
C14 N3 C15 C19 -179.4(4) . . . . ?
C14 N3 C18 C17 -5.3(6) . . . . ?
C15 N3 C14 C13 1.3(4) . . . . ?
C15 N3 C14 C16 -171.2(3) . . . . ?
C15 N3 C18 C17 175.0(4) . . . . ?
C15 N4 C13 C10 -176.1(4) . . . . ?
C15 N4 C13 C14 0.6(4) . . . . ?
C15 C19 C20 C21 -134.0(5) . . . . ?
C16 N5 C17 C18 4.3(6) . . . . ?
C17 N5 C16 N6 -179.7(4) . . . . ?
C17 N5 C16 C14 -0.3(5) . . . . ?
C18 N3 C14 C13 -178.4(3) . . . . ?
C18 N3 C14 C16 9.1(5) . . . . ?
C18 N3 C15 N4 178.7(4) . . . . ?
C18 N3 C15 C19 0.3(7) . . . . ?
C19 N7 C22 C21 19.3(5) . . . . ?
C19 N7 C23 O2 -5.0(6) . . . . ?
C19 N7 C23 C24 173.0(4) . . . . ?
C19 C20 C21 C22 27.9(6) . . . . ?
C20 C21 C22 N7 -28.4(6) . . . . ?
C22 N7 C19 C15 117.8(4) . . . . ?
C22 N7 C19 C20 -2.5(5) . . . . ?
C22 N7 C23 O2 177.4(4) . . . . ?
C22 N7 C23 C24 -4.6(6) . . . . ?
C23 N7 C19 C15 -60.2(5) . . . . ?
C23 N7 C19 C20 179.5(4) . . . . ?
C23 N7 C22 C21 -162.9(4) . . . . ?
C23 C24 C25 C26 106(40) . . . . ?
O3 C27 C28 C29 -5.1(7) . . . . ?
O4 C27 C28 C29 175.2(4) . . . . ?
C27 C28 C29 C30 -2.2(8) . . . . ?
C28 C29 C30 O5 -6.9(7) . . . . ?
C28 C29 C30 O6 173.2(4) . . . . ?
O9 C57 C58 C59 -5.7(7) . . . . ?
O10 C57 C58 C59 174.4(5) . . . . ?
C57 C58 C59 C60 0.6(8) . . . . ?
C58 C59 C60 O11 -8.6(7) . . . . ?
C58 C59 C60 O12 173.3(4) . . . . ?

_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 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_am-ii
_database_code_depnum_ccdc_archive 'CCDC 2274947'
loop_
_audit_author_name
_audit_author_address
'Ramesh Devarapalli'
;Cipla Limited
India
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-06-16
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        'Acalabrutinib maleate'
_chemical_formula_moiety         '2(C26 H24 N7 O2), 2(C4 H3 O4), C2 H6 O, H2 O'
_chemical_formula_sum            'C62 H62 N14 O14'
_chemical_formula_weight         1227.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     '100 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   9.49588(14)
_cell_length_b                   9.79722(17)
_cell_length_c                   17.0733(2)
_cell_angle_alpha                78.0108(13)
_cell_angle_beta                 81.7049(12)
_cell_angle_gamma                70.9622(14)
_cell_volume                     1463.72(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23073
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0690
_cell_measurement_theta_min      2.6200
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25082
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  70.00   0.50    0.50    --   41.33 -81.00 -47.00  184
  2  ω   -152.00 -78.00   0.50    2.00    --  -82.50 -81.00 -47.00  148
  3  ω   -111.00 -13.00   0.50    2.00    --  -82.50  81.00  74.00  196
  4  ω     28.00 125.00   0.50    2.00    --   96.67 -81.00 -47.00  194
  5  ω    100.00 166.00   0.50    2.00    --   96.67  81.00  74.00  132
  6  ω    -24.00  35.00   0.50    0.50    --  -41.33  11.00-150.00  118
  7  ω    -28.00  30.00   0.50    0.50    --  -41.33  21.00 150.00  116
  8  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00 -60.00  182
  9  ω    -37.00  27.00   0.50    0.50    --  -41.33  32.00 -90.00  128
 10  ω    -69.00  28.00   0.50    0.50    --  -41.33  81.00  74.00  194
 11  ω    -48.00  26.00   0.50    0.50    --  -41.33  43.00-150.00  148
 12  ω    -48.00  26.00   0.50    0.50    --  -41.33  43.00  60.00  148
 13  ω    -30.00  28.00   0.50    0.50    --   41.33 -21.00 150.00  116
 14  ω     41.00 100.00   0.50    0.50    --   41.33-138.00 -30.00  118
 15  ω    -27.00  68.00   0.50    0.50    --   41.33 -77.00  30.00  190
 16  ω    -26.00  37.00   0.50    0.50    --   41.33 -32.00   0.00  126
 17  ω    -34.00  24.00   0.50    0.50    --   41.33 -11.00 -90.00  116
 18  ω    -25.00  48.00   0.50    0.50    --   41.33 -43.00-150.00  146
 19  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00 -60.00   64
 20  ω    -80.00  -9.00   0.50    2.00    --  -82.50  96.00-180.00  142
 21  ω   -149.00 -78.00   0.50    2.00    --  -82.50-117.00 120.00  142
 22  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00   0.00   64
 23  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00-180.00   64
 24  ω   -150.00 -69.00   0.50    2.00    --  -82.50 -33.00   0.00  162
 25  ω     22.00 106.00   0.50    2.00    --   96.67 -96.00-150.00  168
 26  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00   0.00   54
 27  ω     99.00 164.00   0.50    2.00    --   96.67 117.00   0.00  130
 28  ω    105.00 170.00   0.50    2.00    --   96.67  96.00-150.00  130
 29  ω     73.00 165.00   0.50    2.00    --   96.67  68.00 -60.00  184
 30  ω     44.00 127.00   0.50    2.00    --   96.67-145.00 -90.00  166
 31  ω     78.00 163.00   0.50    2.00    --   96.67  50.00 120.00  170
 32  ω     22.00 106.00   0.50    2.00    --   96.67 -96.00  60.00  168
 33  ω    105.00 170.00   0.50    2.00    --   96.67  96.00 150.00  130
 34  ω     27.00 127.00   0.50    2.00    --   96.67 -87.00 -90.00  200
 35  ω     30.00 109.00   0.50    2.00    --   96.67-117.00-180.00  158
 36  ω     99.00 164.00   0.50    2.00    --   96.67 117.00  30.00  130
 37  ω     81.00 164.00   0.50    2.00    --   96.67 145.00 150.00  166
 38  ω     99.00 164.00   0.50    2.00    --   96.67 117.00 120.00  130
 39  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 -60.00   54
 40  ω     29.00  83.00   0.50    2.00    --   96.67 -68.00  60.00  108
 41  ω     83.00 164.00   0.50    2.00    --   96.67  33.00-150.00  162
 42  ω     29.00  83.00   0.50    2.00    --   96.67 -68.00-150.00  108
 43  ω     28.00 105.00   0.50    2.00    --   96.67 -77.00 150.00  154
 44  ω     44.00 127.00   0.50    2.00    --   96.67-145.00 120.00  166
 45  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 150.00   54
 46  ω     44.00 127.00   0.50    2.00    --   96.67-145.00-180.00  166
 47  ω     80.00 163.00   0.50    2.00    --   96.67  42.00 -90.00  166
 48  ω     83.00 164.00   0.50    2.00    --   96.67  33.00  90.00  162
 49  ω     30.00 109.00   0.50    2.00    --   96.67-117.00 -30.00  158
 50  ω     44.00 127.00   0.50    2.00    --   96.67-145.00 -60.00  166
 51  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 -30.00   54
 52  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00-180.00  182
 53  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00-150.00  182
 54  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00 120.00  192
 55  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00  60.00  182
 56  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00 150.00  192
 57  ω   -109.00 -18.00   0.50    0.50    --  -41.33 -65.00-120.00  182
 58  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00  60.00  192
 59  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00 -60.00  192
 60  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00   0.00  192
 61  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00 -90.00  192
 62  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00-180.00  192
 63  ω   -110.00 -14.00   0.50    0.50    --  -41.33 -77.00  90.00  192
 64  ω     15.00 110.00   0.50    0.50    --   41.33  77.00 -30.00  190
 65  ω     15.00 110.00   0.50    0.50    --   41.33  77.00  30.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0371718000
_diffrn_orient_matrix_UB_12      0.0328758000
_diffrn_orient_matrix_UB_13      0.0776663000
_diffrn_orient_matrix_UB_21      0.1040298000
_diffrn_orient_matrix_UB_22      -0.1584615000
_diffrn_orient_matrix_UB_23      0.0188615000
_diffrn_orient_matrix_UB_31      0.1321105000
_diffrn_orient_matrix_UB_32      0.0481700000
_diffrn_orient_matrix_UB_33      -0.0466892000
_diffrn_oxdiff_digest_frames     
;
01d02f49bcf251b4e60a8c84ae5db62a67000328eff
;
_diffrn_oxdiff_digest_hkl        
;
01f33aedfa1e278a8baa9c7226001bbc3fc09d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8028
_reflns_number_total             8266
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(13)
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.1131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O14(H14a,H14b)
2.b Ternary CH refined with riding coordinates:
 C19(H19), C49(H49)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C50(H50a,H50b), C51(H51a,
 H51b), C52(H52a,H52b), C61(H61a,H61b)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C2(H2a), C4(H4), C5(H5a), C8(H8), C9(H9), C11(H11),
 C12(H12), C17(H17), C18(H18), N9(H9a), N12(H12a), C31(H31), C32(H32), C34(H34),
  C35(H35), C38(H38), C39(H39), C41(H41), C42(H42), C47(H47), C48(H48),
 C28(H28), C29(H29), C58(H58), C59(H59)
2.e X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N13(H13a,H13b)
2.f Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C56(H56a,H56b,H56c), C62(H62a,H62b,H62c)
2.g Idealised tetrahedral OH refined as rotating group:
 O3(H3), O9(H9b), O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.1996(2) -0.3586(2) -0.53973(12) 0.0350(4) Uani 1 d . . .
O2 O -0.3423(2) -1.0625(2) -0.52689(10) 0.0303(4) Uani 1 d . . .
N1 N 0.3868(2) -0.2457(2) -0.77266(14) 0.0289(5) Uani 1 d . . .
N2 N 0.2538(2) -0.3627(2) -0.67427(13) 0.0278(5) Uani 1 d . . .
H2 H 0.2351 -0.3985 -0.7135 0.033 Uiso 1 calc . . R
N3 N -0.4734(2) -0.7233(2) -0.62216(12) 0.0221(4) Uani 1 d . . .
N4 N -0.3682(2) -0.6797(2) -0.52593(12) 0.0262(4) Uani 1 d . . .
N5 N -0.4650(2) -0.6374(2) -0.78397(13) 0.0248(4) Uani 1 d . . .
H5 H -0.4691 -0.6060 -0.8360 0.030 Uiso 1 calc . . R
N6 N -0.2961(2) -0.5143(2) -0.78557(12) 0.0234(4) Uani 1 d . . .
H6A H -0.3005 -0.4865 -0.8378 0.028 Uiso 1 calc . . R
H6B H -0.2378 -0.4870 -0.7604 0.028 Uiso 1 calc . . R
N7 N -0.4501(2) -0.9370(2) -0.42614(12) 0.0293(5) Uani 1 d . . .
C1 C 0.5594(3) -0.1338(3) -0.74406(18) 0.0340(6) Uani 1 d . . .
H1 H 0.6251 -0.0767 -0.7633 0.041 Uiso 1 calc . . R
C2 C 0.4859(3) -0.1714(3) -0.79673(18) 0.0323(6) Uani 1 d . . .
H2A H 0.5067 -0.1430 -0.8528 0.039 Uiso 1 calc . . R
C3 C 0.3625(3) -0.2884(3) -0.69334(16) 0.0260(5) Uani 1 d . . .
C4 C 0.4362(3) -0.2619(3) -0.63608(17) 0.0295(5) Uani 1 d . . .
H4 H 0.4194 -0.2979 -0.5806 0.035 Uiso 1 calc . . R
C5 C 0.5344(3) -0.1818(3) -0.66257(18) 0.0329(6) Uani 1 d . . .
H5A H 0.5848 -0.1595 -0.6250 0.039 Uiso 1 calc . . R
C6 C 0.1743(3) -0.3855(3) -0.60197(15) 0.0248(5) Uani 1 d . . .
C7 C 0.0488(3) -0.4455(2) -0.60447(15) 0.0239(5) Uani 1 d . . .
C8 C 0.0551(3) -0.5400(3) -0.65688(15) 0.0249(5) Uani 1 d . . .
H8 H 0.1406 -0.5669 -0.6935 0.030 Uiso 1 calc . . R
C9 C -0.0624(3) -0.5946(3) -0.65568(15) 0.0245(5) Uani 1 d . . .
H9 H -0.0569 -0.6591 -0.6914 0.029 Uiso 1 calc . . R
C10 C -0.1893(3) -0.5557(2) -0.60240(14) 0.0213(5) Uani 1 d . . .
C11 C -0.1965(3) -0.4604(3) -0.55026(15) 0.0262(5) Uani 1 d . . .
H11 H -0.2828 -0.4323 -0.5143 0.031 Uiso 1 calc . . R
C12 C -0.0777(3) -0.4070(3) -0.55112(15) 0.0257(5) Uani 1 d . . .
H12 H -0.0825 -0.3436 -0.5150 0.031 Uiso 1 calc . . R
C13 C -0.3099(3) -0.6221(2) -0.59832(14) 0.0215(5) Uani 1 d . . .
C14 C -0.3751(3) -0.6453(2) -0.66020(14) 0.0202(5) Uani 1 d . . .
C15 C -0.4650(3) -0.7410(3) -0.54208(15) 0.0248(5) Uani 1 d . . .
C16 C -0.3768(2) -0.5967(2) -0.74492(14) 0.0212(5) Uani 1 d . . .
C17 C -0.5504(3) -0.7274(3) -0.74540(16) 0.0262(5) Uani 1 d . . .
H17 H -0.6056 -0.7588 -0.7764 0.031 Uiso 1 calc . . R
C18 C -0.5566(3) -0.7706(3) -0.66562(16) 0.0264(5) Uani 1 d . . .
H18 H -0.6156 -0.8314 -0.6396 0.032 Uiso 1 calc . . R
C19 C -0.5524(3) -0.8212(3) -0.47990(17) 0.0336(6) Uani 1 d . . .
H19 H -0.6099 -0.8653 -0.5066 0.040 Uiso 1 calc . . R
C20 C -0.6578(4) -0.7259(4) -0.4219(2) 0.0623(12) Uani 1 d . . .
H20A H -0.6662 -0.6213 -0.4417 0.075 Uiso 1 calc . . R
H20B H -0.7587 -0.7373 -0.4170 0.075 Uiso 1 calc . . R
C21 C -0.5952(5) -0.7740(6) -0.3461(3) 0.0829(16) Uani 1 d . . .
H21A H -0.6753 -0.7832 -0.3032 0.099 Uiso 1 calc . . R
H21B H -0.5538 -0.6993 -0.3359 0.099 Uiso 1 calc . . R
C22 C -0.4774(4) -0.9143(3) -0.34258(17) 0.0475(8) Uani 1 d . . .
H22A H -0.5109 -0.9936 -0.3073 0.057 Uiso 1 calc . . R
H22B H -0.3863 -0.9096 -0.3228 0.057 Uiso 1 calc . . R
C23 C -0.3499(3) -1.0493(3) -0.45624(14) 0.0249(5) Uani 1 d . . .
C24 C -0.2466(3) -1.1540(3) -0.40084(16) 0.0289(5) Uani 1 d . . .
C25 C -0.1550(3) -1.2379(3) -0.35942(18) 0.0369(6) Uani 1 d . . .
C26 C -0.0413(5) -1.3401(4) -0.3076(2) 0.0592(10) Uani 1 d . . .
H26A H 0.0577 -1.3550 -0.3369 0.089 Uiso 1 calc . . GR
H26B H -0.0621 -1.4342 -0.2919 0.089 Uiso 1 calc . . GR
H26C H -0.0436 -1.2995 -0.2595 0.089 Uiso 1 calc . . GR
O7 O 0.3147(2) -0.1314(2) -0.19513(12) 0.0352(4) Uani 1 d . . .
O8 O -0.3744(2) -0.6414(2) -0.19662(11) 0.0340(4) Uani 1 d . . .
N8 N 0.2809(3) -0.0007(2) 0.02858(16) 0.0360(5) Uani 1 d . . .
N9 N 0.2460(2) -0.1268(2) -0.06109(14) 0.0290(5) Uani 1 d . . .
H9A H 0.1979 -0.1661 -0.0192 0.035 Uiso 1 calc . . R
N10 N -0.1013(2) -0.8185(2) -0.09743(12) 0.0252(4) Uani 1 d . . .
N11 N 0.0099(2) -0.6867(2) -0.19159(13) 0.0267(4) Uani 1 d . . .
N12 N -0.1433(2) -0.8494(2) 0.06475(13) 0.0276(5) Uani 1 d . . .
H12A H -0.1582 -0.8622 0.1175 0.033 Uiso 1 calc . . R
N13 N -0.0082(2) -0.6977(2) 0.07240(12) 0.0259(4) Uani 1 d . . .
H13A H -0.0230 -0.7161 0.1251 0.031 Uiso 1 calc . . R
H13B H 0.0439 -0.6383 0.0494 0.031 Uiso 1 calc . . R
N14 N -0.2005(2) -0.7150(2) -0.29630(12) 0.0261(4) Uani 1 d . . .
C31 C 0.4140(4) 0.1759(3) -0.0075(3) 0.0509(9) Uani 1 d . . .
H31 H 0.4544 0.2411 0.0090 0.061 Uiso 1 calc . . R
C32 C 0.3359(3) 0.0970(3) 0.0474(2) 0.0449(8) Uani 1 d . . .
H32 H 0.3202 0.1127 0.1014 0.054 Uiso 1 calc . . R
C33 C 0.3024(3) -0.0180(3) -0.04868(17) 0.0288(5) Uani 1 d . . .
C34 C 0.3735(3) 0.0612(3) -0.1087(2) 0.0370(6) Uani 1 d . . .
H34 H 0.3817 0.0492 -0.1632 0.044 Uiso 1 calc . . R
C35 C 0.4323(3) 0.1585(3) -0.0865(2) 0.0472(8) Uani 1 d . . .
H35 H 0.4847 0.2127 -0.1255 0.057 Uiso 1 calc . . R
C36 C 0.2572(3) -0.1791(3) -0.13120(16) 0.0266(5) Uani 1 d . . .
C37 C 0.1950(3) -0.3035(3) -0.12305(15) 0.0267(5) Uani 1 d . . .
C38 C 0.0718(3) -0.3161(3) -0.07035(15) 0.0253(5) Uani 1 d . . .
H38 H 0.0257 -0.2453 -0.0364 0.030 Uiso 1 calc . . R
C39 C 0.0164(3) -0.4315(3) -0.06733(15) 0.0243(5) Uani 1 d . . .
H39 H -0.0679 -0.4394 -0.0314 0.029 Uiso 1 calc . . R
C40 C 0.0832(3) -0.5362(3) -0.11662(15) 0.0233(5) Uani 1 d . . .
C41 C 0.2071(3) -0.5224(3) -0.16961(15) 0.0278(5) Uani 1 d . . .
H41 H 0.2536 -0.5930 -0.2035 0.033 Uiso 1 calc . . R
C42 C 0.2618(3) -0.4067(3) -0.17280(15) 0.0278(5) Uani 1 d . . .
H42 H 0.3453 -0.3977 -0.2091 0.033 Uiso 1 calc . . R
C43 C 0.0186(3) -0.6531(2) -0.11896(14) 0.0238(5) Uani 1 d . . .
C44 C -0.0484(3) -0.7347(3) -0.05801(15) 0.0231(5) Uani 1 d . . .
C45 C -0.0640(3) -0.7847(3) -0.17705(15) 0.0267(5) Uani 1 d . . .
C46 C -0.0646(3) -0.7597(3) 0.02755(15) 0.0251(5) Uani 1 d . . .
C47 C -0.2027(3) -0.9238(3) 0.02285(16) 0.0316(6) Uani 1 d . . .
H47 H -0.2593 -0.9847 0.0520 0.038 Uiso 1 calc . . R
C48 C -0.1819(3) -0.9115(3) -0.05644(16) 0.0286(5) Uani 1 d . . .
H48 H -0.2206 -0.9641 -0.0843 0.034 Uiso 1 calc . . R
C49 C -0.1116(3) -0.8404(3) -0.24112(15) 0.0284(5) Uani 1 d . . .
H49 H -0.1720 -0.9075 -0.2163 0.034 Uiso 1 calc . . R
C50 C 0.0191(4) -0.9172(3) -0.29718(17) 0.0371(6) Uani 1 d . . .
H50A H 0.1072 -0.8842 -0.2973 0.044 Uiso 1 calc . . R
H50B H 0.0480 -1.0250 -0.2803 0.044 Uiso 1 calc . . R
C51 C -0.0413(3) -0.8719(3) -0.37985(17) 0.0374(6) Uani 1 d . . .
H51A H -0.1033 -0.9322 -0.3862 0.045 Uiso 1 calc . . R
H51B H 0.0409 -0.8804 -0.4232 0.045 Uiso 1 calc . . R
C52 C -0.1354(3) -0.7121(3) -0.37998(15) 0.0315(6) Uani 1 d . . .
H52A H -0.0725 -0.6459 -0.3941 0.038 Uiso 1 calc . . R
H52B H -0.2140 -0.6808 -0.4180 0.038 Uiso 1 calc . . R
C53 C -0.3274(3) -0.6233(3) -0.26845(15) 0.0263(5) Uani 1 d . . .
C54 C -0.4091(3) -0.4995(3) -0.32495(15) 0.0290(5) Uani 1 d . . .
C55 C -0.4911(3) -0.3939(3) -0.36230(16) 0.0305(5) Uani 1 d . . .
C56 C -0.5956(3) -0.2637(3) -0.40545(19) 0.0404(7) Uani 1 d . . .
H56A H -0.5408 -0.2177 -0.4506 0.061 Uiso 1 calc . . GR
H56B H -0.6445 -0.1939 -0.3689 0.061 Uiso 1 calc . . GR
H56C H -0.6713 -0.2924 -0.4257 0.061 Uiso 1 calc . . GR
O3 O 0.20512(18) -0.91042(19) -0.67965(11) 0.0277(4) Uani 1 d . . .
H3 H 0.1443 -0.8999 -0.7133 0.042 Uiso 1 calc . . GR
O4 O 0.2132(2) -0.9650(2) -0.54829(12) 0.0356(4) Uani 1 d . . .
O5 O 0.01631(19) -0.8703(2) -0.77304(10) 0.0283(4) Uani 1 d . . .
O6 O -0.1923(2) -0.9256(2) -0.77372(11) 0.0326(4) Uani 1 d . . .
C27 C 0.1513(3) -0.9579(3) -0.60743(15) 0.0260(5) Uani 1 d . . .
C28 C 0.0140(3) -1.0041(3) -0.59815(15) 0.0266(5) Uani 1 d . . .
H28 H -0.0092 -1.0497 -0.5453 0.032 Uiso 1 calc . . R
C29 C -0.0829(3) -0.9930(3) -0.65107(15) 0.0263(5) Uani 1 d . . .
H29 H -0.1613 -1.0339 -0.6300 0.032 Uiso 1 calc . . R
C30 C -0.0859(3) -0.9256(3) -0.73848(14) 0.0240(5) Uani 1 d . . .
O9 O -0.3075(2) -0.17966(18) -1.03402(10) 0.0266(4) Uani 1 d . . .
H9B H -0.3217 -0.2522 -1.0017 0.040 Uiso 1 calc . . GR
O10 O -0.2723(2) -0.1162(2) -1.16540(11) 0.0330(4) Uani 1 d . . .
O11 O -0.3652(2) -0.3879(2) -0.94199(10) 0.0304(4) Uani 1 d . . .
O12 O -0.4597(2) -0.5649(2) -0.94843(11) 0.0332(4) Uani 1 d . . .
C57 C -0.3112(3) -0.1968(3) -1.10833(15) 0.0257(5) Uani 1 d . . .
C58 C -0.3615(3) -0.3185(3) -1.12229(15) 0.0256(5) Uani 1 d . . .
H58 H -0.3656 -0.3204 -1.1773 0.031 Uiso 1 calc . . R
C59 C -0.4021(3) -0.4262(3) -1.07084(15) 0.0252(5) Uani 1 d . . .
H59 H -0.4307 -0.4903 -1.0957 0.030 Uiso 1 calc . . R
C60 C -0.4097(3) -0.4613(3) -0.98123(15) 0.0245(5) Uani 1 d . . .
O13 O 0.1968(2) -0.3131(3) -0.86085(19) 0.0584(7) Uani 1 d . . .
H13 H 0.2627 -0.2850 -0.8470 0.088 Uiso 1 calc . . GR
C61 C 0.0548(4) -0.2115(4) -0.8472(2) 0.0467(8) Uani 1 d . . .
H61A H 0.0408 -0.1234 -0.8897 0.056 Uiso 1 calc . . R
H61B H 0.0470 -0.1807 -0.7947 0.056 Uiso 1 calc . . R
C62 C -0.0635(3) -0.2822(4) -0.8480(2) 0.0453(7) Uani 1 d . . .
H62A H -0.0569 -0.3100 -0.9006 0.068 Uiso 1 calc . . GR
H62B H -0.1624 -0.2128 -0.8376 0.068 Uiso 1 calc . . GR
H62C H -0.0485 -0.3697 -0.8062 0.068 Uiso 1 calc . . GR
O14 O 0.2297(3) -0.5811(2) -0.90199(15) 0.0444(5) Uani 1 d . . .
H14A H 0.2007 -0.5025 -0.8803 0.067 Uiso 1 d . . G
H14B H 0.3224 -0.5968 -0.9213 0.067 Uiso 1 d . . G


_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
O1 C6 1.219(3) . ?
O2 C23 1.229(3) . ?
N1 C2 1.340(4) . ?
N1 C3 1.342(3) . ?
N2 H2 0.8800 . ?
N2 C3 1.412(3) . ?
N2 C6 1.368(3) . ?
N3 C14 1.400(3) . ?
N3 C15 1.352(3) . ?
N3 C18 1.393(3) . ?
N4 C13 1.367(3) . ?
N4 C15 1.336(3) . ?
N5 H5 0.8800 . ?
N5 C16 1.339(3) . ?
N5 C17 1.393(3) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C16 1.319(3) . ?
N7 C19 1.476(3) . ?
N7 C22 1.463(3) . ?
N7 C23 1.338(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(4) . ?
C1 C5 1.385(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.500(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.395(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(4) . ?
C10 C11 1.398(3) . ?
C10 C13 1.478(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C14 C16 1.427(3) . ?
C15 C19 1.502(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.339(4) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.530(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.428(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.459(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.455(4) . ?
C24 C25 1.184(4) . ?
C25 C26 1.467(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 C36 1.221(3) . ?
O8 C53 1.240(3) . ?
N8 C32 1.339(4) . ?
N8 C33 1.343(4) . ?
N9 H9A 0.8800 . ?
N9 C33 1.403(3) . ?
N9 C36 1.374(3) . ?
N10 C44 1.405(3) . ?
N10 C45 1.354(3) . ?
N10 C48 1.393(3) . ?
N11 C43 1.367(3) . ?
N11 C45 1.329(3) . ?
N12 H12A 0.8800 . ?
N12 C46 1.340(3) . ?
N12 C47 1.400(3) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N13 C46 1.328(3) . ?
N14 C49 1.477(3) . ?
N14 C52 1.471(3) . ?
N14 C53 1.339(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C31 C35 1.373(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.494(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.389(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(3) . ?
C40 C41 1.402(4) . ?
C40 C43 1.475(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C44 C46 1.424(3) . ?
C45 C49 1.500(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.325(4) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.539(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.525(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.529(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(4) . ?
C54 C55 1.195(4) . ?
C55 C56 1.466(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O3 H3 0.8400 . ?
O3 C27 1.317(3) . ?
O4 C27 1.219(3) . ?
O5 C30 1.276(3) . ?
O6 C30 1.248(3) . ?
C27 C28 1.492(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.344(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.502(3) . ?
O9 H9B 0.8400 . ?
O9 C57 1.321(3) . ?
O10 C57 1.215(3) . ?
O11 C60 1.274(3) . ?
O12 C60 1.254(3) . ?
C57 C58 1.494(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.348(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.493(3) . ?
O13 H13 0.8400 . ?
O13 C61 1.411(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O14 H14A 0.8704 . ?
O14 H14B 0.8695 . ?

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
C2 N1 C3 117.3(2) . . ?
C3 N2 H2 116.2 . . ?
C6 N2 H2 116.2 . . ?
C6 N2 C3 127.5(2) . . ?
C15 N3 C14 107.3(2) . . ?
C15 N3 C18 130.9(2) . . ?
C18 N3 C14 121.8(2) . . ?
C15 N4 C13 106.6(2) . . ?
C16 N5 H5 118.7 . . ?
C16 N5 C17 122.6(2) . . ?
C17 N5 H5 118.7 . . ?
H6A N6 H6B 120.0 . . ?
C16 N6 H6A 120.0 . . ?
C16 N6 H6B 120.0 . . ?
C22 N7 C19 113.0(2) . . ?
C23 N7 C19 119.3(2) . . ?
C23 N7 C22 127.7(2) . . ?
C2 C1 H1 120.9 . . ?
C2 C1 C5 118.1(3) . . ?
C5 C1 H1 120.9 . . ?
N1 C2 C1 123.3(3) . . ?
N1 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
N1 C3 N2 112.8(2) . . ?
N1 C3 C4 123.5(2) . . ?
C4 C3 N2 123.7(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C1 C5 H5A 120.1 . . ?
C4 C5 C1 119.8(3) . . ?
C4 C5 H5A 120.1 . . ?
O1 C6 N2 124.1(2) . . ?
O1 C6 C7 121.3(2) . . ?
N2 C6 C7 114.6(2) . . ?
C8 C7 C6 122.6(2) . . ?
C12 C7 C6 118.3(2) . . ?
C12 C7 C8 119.1(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 C13 119.9(2) . . ?
C11 C10 C13 120.7(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
N4 C13 C10 120.7(2) . . ?
N4 C13 C14 109.7(2) . . ?
C14 C13 C10 129.6(2) . . ?
N3 C14 C16 118.2(2) . . ?
C13 C14 N3 105.2(2) . . ?
C13 C14 C16 136.2(2) . . ?
N3 C15 C19 124.0(2) . . ?
N4 C15 N3 111.2(2) . . ?
N4 C15 C19 124.8(2) . . ?
N5 C16 C14 117.8(2) . . ?
N6 C16 N5 119.3(2) . . ?
N6 C16 C14 122.9(2) . . ?
N5 C17 H17 119.2 . . ?
C18 C17 N5 121.5(2) . . ?
C18 C17 H17 119.2 . . ?
N3 C18 H18 121.2 . . ?
C17 C18 N3 117.6(2) . . ?
C17 C18 H18 121.2 . . ?
N7 C19 C15 109.9(2) . . ?
N7 C19 H19 110.0 . . ?
N7 C19 C20 102.9(2) . . ?
C15 C19 H19 110.0 . . ?
C15 C19 C20 113.7(3) . . ?
C20 C19 H19 110.0 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 C19 106.9(3) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.3(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N7 C22 H22A 111.1 . . ?
N7 C22 H22B 111.1 . . ?
C21 C22 N7 103.3(3) . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
O2 C23 N7 122.5(2) . . ?
O2 C23 C24 121.4(2) . . ?
N7 C23 C24 116.1(2) . . ?
C25 C24 C23 175.6(3) . . ?
C24 C25 C26 179.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 N8 C33 116.7(3) . . ?
C33 N9 H9A 116.3 . . ?
C36 N9 H9A 116.3 . . ?
C36 N9 C33 127.4(2) . . ?
C45 N10 C44 107.3(2) . . ?
C45 N10 C48 130.3(2) . . ?
C48 N10 C44 122.3(2) . . ?
C45 N11 C43 106.6(2) . . ?
C46 N12 H12A 118.8 . . ?
C46 N12 C47 122.5(2) . . ?
C47 N12 H12A 118.8 . . ?
H13A N13 H13B 120.0 . . ?
C46 N13 H13A 120.0 . . ?
C46 N13 H13B 120.0 . . ?
C52 N14 C49 112.1(2) . . ?
C53 N14 C49 120.2(2) . . ?
C53 N14 C52 127.6(2) . . ?
C32 C31 H31 120.6 . . ?
C35 C31 H31 120.6 . . ?
C35 C31 C32 118.9(3) . . ?
N8 C32 C31 123.5(3) . . ?
N8 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
N8 C33 N9 112.0(2) . . ?
N8 C33 C34 123.9(3) . . ?
C34 C33 N9 124.1(3) . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.7(3) . . ?
C35 C34 H34 121.2 . . ?
C31 C35 C34 119.3(3) . . ?
C31 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
O7 C36 N9 124.1(2) . . ?
O7 C36 C37 121.7(2) . . ?
N9 C36 C37 114.3(2) . . ?
C38 C37 C36 122.7(2) . . ?
C42 C37 C36 117.3(2) . . ?
C42 C37 C38 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 119.0(2) . . ?
C39 C40 C43 121.3(2) . . ?
C41 C40 C43 119.5(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
N11 C43 C40 119.1(2) . . ?
N11 C43 C44 110.0(2) . . ?
C44 C43 C40 130.7(2) . . ?
N10 C44 C46 117.7(2) . . ?
C43 C44 N10 104.8(2) . . ?
C43 C44 C46 137.3(2) . . ?
N10 C45 C49 124.3(2) . . ?
N11 C45 N10 111.3(2) . . ?
N11 C45 C49 124.2(2) . . ?
N12 C46 C44 117.8(2) . . ?
N13 C46 N12 118.2(2) . . ?
N13 C46 C44 124.0(2) . . ?
N12 C47 H47 119.1 . . ?
C48 C47 N12 121.8(3) . . ?
C48 C47 H47 119.1 . . ?
N10 C48 H48 121.2 . . ?
C47 C48 N10 117.5(2) . . ?
C47 C48 H48 121.2 . . ?
N14 C49 C45 109.3(2) . . ?
N14 C49 H49 110.1 . . ?
N14 C49 C50 103.1(2) . . ?
C45 C49 H49 110.1 . . ?
C45 C49 C50 113.8(2) . . ?
C50 C49 H49 110.1 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 C49 104.4(2) . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C50 C51 C52 102.7(2) . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
N14 C52 C51 102.3(2) . . ?
N14 C52 H52A 111.3 . . ?
N14 C52 H52B 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
O8 C53 N14 121.5(2) . . ?
O8 C53 C54 120.4(2) . . ?
N14 C53 C54 118.0(2) . . ?
C55 C54 C53 170.6(3) . . ?
C54 C55 C56 177.9(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C27 O3 H3 109.5 . . ?
O3 C27 C28 119.6(2) . . ?
O4 C27 O3 120.5(2) . . ?
O4 C27 C28 119.9(2) . . ?
C27 C28 H28 114.2 . . ?
C29 C28 C27 131.7(2) . . ?
C29 C28 H28 114.2 . . ?
C28 C29 H29 115.1 . . ?
C28 C29 C30 129.8(2) . . ?
C30 C29 H29 115.1 . . ?
O5 C30 C29 120.0(2) . . ?
O6 C30 O5 123.1(2) . . ?
O6 C30 C29 116.9(2) . . ?
C57 O9 H9B 109.5 . . ?
O9 C57 C58 119.5(2) . . ?
O10 C57 O9 120.9(2) . . ?
O10 C57 C58 119.6(2) . . ?
C57 C58 H58 114.2 . . ?
C59 C58 C57 131.5(2) . . ?
C59 C58 H58 114.2 . . ?
C58 C59 H59 114.7 . . ?
C58 C59 C60 130.6(2) . . ?
C60 C59 H59 114.7 . . ?
O11 C60 C59 120.0(2) . . ?
O12 C60 O11 123.2(2) . . ?
O12 C60 C59 116.8(2) . . ?
C61 O13 H13 109.5 . . ?
O13 C61 H61A 109.9 . . ?
O13 C61 H61B 109.9 . . ?
O13 C61 C62 109.0(3) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H14A O14 H14B 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
O1 C6 C7 C8 -148.4(2) . . . . ?
O1 C6 C7 C12 30.4(3) . . . . ?
O2 C23 C24 C25 51(4) . . . . ?
N1 C3 C4 C5 3.0(4) . . . . ?
N2 C3 C4 C5 -176.8(2) . . . . ?
N2 C6 C7 C8 32.4(3) . . . . ?
N2 C6 C7 C12 -148.8(2) . . . . ?
N3 C14 C16 N5 -4.5(3) . . . . ?
N3 C14 C16 N6 175.3(2) . . . . ?
N3 C15 C19 N7 125.8(3) . . . . ?
N3 C15 C19 C20 -119.4(3) . . . . ?
N4 C13 C14 N3 -1.5(2) . . . . ?
N4 C13 C14 C16 170.0(2) . . . . ?
N4 C15 C19 N7 -53.3(3) . . . . ?
N4 C15 C19 C20 61.5(4) . . . . ?
N5 C17 C18 N3 -0.5(3) . . . . ?
N7 C19 C20 C21 10.3(4) . . . . ?
N7 C23 C24 C25 -127(4) . . . . ?
C2 N1 C3 N2 178.6(2) . . . . ?
C2 N1 C3 C4 -1.2(3) . . . . ?
C2 C1 C5 C4 -1.3(4) . . . . ?
C3 N1 C2 C1 -1.9(4) . . . . ?
C3 N2 C6 O1 -9.2(4) . . . . ?
C3 N2 C6 C7 170.0(2) . . . . ?
C3 C4 C5 C1 -1.6(4) . . . . ?
C5 C1 C2 N1 3.2(4) . . . . ?
C6 N2 C3 N1 -160.9(2) . . . . ?
C6 N2 C3 C4 18.9(4) . . . . ?
C6 C7 C8 C9 178.7(2) . . . . ?
C6 C7 C12 C11 -179.4(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C13 -176.2(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C13 N4 131.7(2) . . . . ?
C9 C10 C13 C14 -44.3(3) . . . . ?
C10 C11 C12 C7 1.0(4) . . . . ?
C10 C13 C14 N3 174.8(2) . . . . ?
C10 C13 C14 C16 -13.7(4) . . . . ?
C11 C10 C13 N4 -44.7(3) . . . . ?
C11 C10 C13 C14 139.4(3) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C13 N4 C15 N3 -0.9(3) . . . . ?
C13 N4 C15 C19 178.3(2) . . . . ?
C13 C10 C11 C12 175.6(2) . . . . ?
C13 C14 C16 N5 -175.2(3) . . . . ?
C13 C14 C16 N6 4.7(4) . . . . ?
C14 N3 C15 N4 0.0(3) . . . . ?
C14 N3 C15 C19 -179.2(2) . . . . ?
C14 N3 C18 C17 -6.1(3) . . . . ?
C15 N3 C14 C13 0.9(2) . . . . ?
C15 N3 C14 C16 -172.4(2) . . . . ?
C15 N3 C18 C17 175.3(2) . . . . ?
C15 N4 C13 C10 -175.2(2) . . . . ?
C15 N4 C13 C14 1.5(3) . . . . ?
C15 C19 C20 C21 -108.6(4) . . . . ?
C16 N5 C17 C18 4.5(4) . . . . ?
C17 N5 C16 N6 178.3(2) . . . . ?
C17 N5 C16 C14 -1.8(3) . . . . ?
C18 N3 C14 C13 -178.1(2) . . . . ?
C18 N3 C14 C16 8.7(3) . . . . ?
C18 N3 C15 N4 178.8(2) . . . . ?
C18 N3 C15 C19 -0.4(4) . . . . ?
C19 N7 C22 C21 -3.5(4) . . . . ?
C19 N7 C23 O2 -2.3(4) . . . . ?
C19 N7 C23 C24 176.2(2) . . . . ?
C19 C20 C21 C22 -13.6(6) . . . . ?
C20 C21 C22 N7 10.7(5) . . . . ?
C22 N7 C19 C15 117.3(3) . . . . ?
C22 N7 C19 C20 -4.1(3) . . . . ?
C22 N7 C23 O2 175.3(3) . . . . ?
C22 N7 C23 C24 -6.3(4) . . . . ?
C23 N7 C19 C15 -64.7(3) . . . . ?
C23 N7 C19 C20 173.8(3) . . . . ?
C23 N7 C22 C21 178.8(3) . . . . ?
C23 C24 C25 C26 87(28) . . . . ?
O7 C36 C37 C38 -147.5(3) . . . . ?
O7 C36 C37 C42 30.3(4) . . . . ?
O8 C53 C54 C55 -4.9(18) . . . . ?
N8 C33 C34 C35 3.4(4) . . . . ?
N9 C33 C34 C35 -175.8(2) . . . . ?
N9 C36 C37 C38 33.6(3) . . . . ?
N9 C36 C37 C42 -148.6(2) . . . . ?
N10 C44 C46 N12 -7.1(3) . . . . ?
N10 C44 C46 N13 173.9(2) . . . . ?
N10 C45 C49 N14 119.7(3) . . . . ?
N10 C45 C49 C50 -125.7(3) . . . . ?
N11 C43 C44 N10 -1.1(3) . . . . ?
N11 C43 C44 C46 173.3(3) . . . . ?
N11 C45 C49 N14 -54.7(3) . . . . ?
N11 C45 C49 C50 60.0(3) . . . . ?
N12 C47 C48 N10 -1.5(4) . . . . ?
N14 C49 C50 C51 -24.3(3) . . . . ?
N14 C53 C54 C55 175.7(16) . . . . ?
C32 N8 C33 N9 177.6(2) . . . . ?
C32 N8 C33 C34 -1.7(4) . . . . ?
C32 C31 C35 C34 -0.8(4) . . . . ?
C33 N8 C32 C31 -1.3(4) . . . . ?
C33 N9 C36 O7 -3.3(4) . . . . ?
C33 N9 C36 C37 175.6(2) . . . . ?
C33 C34 C35 C31 -2.0(4) . . . . ?
C35 C31 C32 N8 2.6(5) . . . . ?
C36 N9 C33 N8 -175.5(2) . . . . ?
C36 N9 C33 C34 3.8(4) . . . . ?
C36 C37 C38 C39 178.0(2) . . . . ?
C36 C37 C42 C41 -178.4(2) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C38 C39 C40 C43 -175.0(2) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C39 C40 C43 N11 136.1(2) . . . . ?
C39 C40 C43 C44 -38.9(4) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
C40 C43 C44 N10 174.2(2) . . . . ?
C40 C43 C44 C46 -11.4(5) . . . . ?
C41 C40 C43 N11 -38.6(3) . . . . ?
C41 C40 C43 C44 146.5(3) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
C43 N11 C45 N10 -1.2(3) . . . . ?
C43 N11 C45 C49 173.8(2) . . . . ?
C43 C40 C41 C42 174.8(2) . . . . ?
C43 C44 C46 N12 179.1(3) . . . . ?
C43 C44 C46 N13 0.1(5) . . . . ?
C44 N10 C45 N11 0.6(3) . . . . ?
C44 N10 C45 C49 -174.4(2) . . . . ?
C44 N10 C48 C47 -2.8(4) . . . . ?
C45 N10 C44 C43 0.3(3) . . . . ?
C45 N10 C44 C46 -175.3(2) . . . . ?
C45 N10 C48 C47 -179.7(3) . . . . ?
C45 N11 C43 C40 -174.5(2) . . . . ?
C45 N11 C43 C44 1.4(3) . . . . ?
C45 C49 C50 C51 -142.5(2) . . . . ?
C46 N12 C47 C48 1.2(4) . . . . ?
C47 N12 C46 N13 -177.7(2) . . . . ?
C47 N12 C46 C44 3.2(3) . . . . ?
C48 N10 C44 C43 -177.3(2) . . . . ?
C48 N10 C44 C46 7.1(3) . . . . ?
C48 N10 C45 N11 177.9(2) . . . . ?
C48 N10 C45 C49 2.9(4) . . . . ?
C49 N14 C52 C51 22.6(3) . . . . ?
C49 N14 C53 O8 -0.7(4) . . . . ?
C49 N14 C53 C54 178.6(2) . . . . ?
C49 C50 C51 C52 38.2(3) . . . . ?
C50 C51 C52 N14 -36.7(3) . . . . ?
C52 N14 C49 C45 122.3(2) . . . . ?
C52 N14 C49 C50 0.9(3) . . . . ?
C52 N14 C53 O8 176.5(2) . . . . ?
C52 N14 C53 C54 -4.1(4) . . . . ?
C53 N14 C49 C45 -60.1(3) . . . . ?
C53 N14 C49 C50 178.5(2) . . . . ?
C53 N14 C52 C51 -154.8(2) . . . . ?
C53 C54 C55 C56 -1(9) . . . . ?
O3 C27 C28 C29 -8.5(4) . . . . ?
O4 C27 C28 C29 171.9(3) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C28 C29 C30 O5 1.4(4) . . . . ?
C28 C29 C30 O6 -177.7(3) . . . . ?
O9 C57 C58 C59 -2.9(4) . . . . ?
O10 C57 C58 C59 176.1(3) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C58 C59 C60 O11 -4.3(4) . . . . ?
C58 C59 C60 O12 176.3(3) . . . . ?

_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 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.735
