# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_1235
_database_code_depnum_ccdc_archive 'CCDC 1916779'
loop_
_audit_author_name
_audit_author_address
'Haewon Jang'
;Seoul National University
South Korea
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 N6 O5'
_chemical_formula_sum            'C36 H48 N6 O5'
_chemical_formula_weight         644.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c36 h48 n6 o5'
_chemical_oxdiff_usercomment     CJH-8-176
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'

_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                   10.4230(3)
_cell_length_b                   20.3482(7)
_cell_length_c                   17.1498(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.795(4)
_cell_angle_gamma                90
_cell_volume                     3482.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    292.8(3)
_cell_measurement_theta_max      73.0560
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -8 7 0.1355
3 -3 8 0.1286
4 0 7 0.1085
-6 0 -2 0.1586
-3 -6 -7 0.1128
-5 -7 -3 0.0567
-5 -9 0 0.0667
6 7 -2 0.0818
3 11 -2 0.0836
-5 -7 5 0.1146
-4 -11 2 0.0722
6 7 -5 0.1190
-3 -12 4 0.1042
-3 -6 9 0.1319
-1 11 -5 0.1609
-1 -1 11 0.1538
-1 0 -10 0.1612
-2 -7 -7 0.1169
1 10 6 0.0954
6 5 1 0.0983
0 12 5 0.1239
2 11 3 0.0965
-3 -11 -2 0.0754
-5 -9 0 0.0627
3 12 -1 0.0828
-3 -12 2 0.0762
1 13 -1 0.1146
5 -8 -7 0.2249

_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.155
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.3467 -7.8152 6.6521 0.9204 0.2728 -0.2800
2.6214 -2.8879 8.3055 0.8238 0.5668 -0.0089
3.8278 0.3692 6.9691 0.6083 0.7936 -0.0089
-6.1475 0.2522 -1.5510 -0.2998 -0.8465 0.4400
-2.7763 -6.2002 -7.0038 -0.3125 -0.8852 -0.3447
-4.6386 -7.1158 -3.0024 -0.0255 -0.9967 -0.0777
-4.9401 -8.6578 0.3280 0.2845 -0.9586 0.0091
5.7096 6.9449 -1.6022 -0.2785 0.9393 -0.2004
3.3328 11.4792 -1.6221 -0.5559 0.8075 0.1971
-5.4957 -7.1546 4.9025 0.5393 -0.7845 0.3061
-3.5304 -11.2494 1.8905 0.5597 -0.8131 -0.1600
5.5695 6.8826 -5.0380 -0.5348 0.7779 -0.3299
-2.5579 -11.5910 4.3318 0.7841 -0.6008 -0.1554
-3.4307 -6.4157 9.2146 0.8837 -0.3128 0.3482
-1.3088 10.6379 -5.3565 -0.9251 0.0234 0.3790
-1.2319 -1.1630 11.0201 0.8375 0.2481 0.4869
-0.7359 -0.3174 -10.2397 -0.7667 -0.5271 -0.3666
-2.3258 -6.6476 -7.3332 -0.3037 -0.8579 -0.4144
0.7497 10.1862 6.3045 0.0198 0.7495 0.6617
5.8686 4.6261 0.9829 0.0249 0.9761 -0.2161
-0.4923 11.7122 5.0755 -0.1768 0.5980 0.7817
2.3549 11.3934 2.7575 -0.2541 0.8577 0.4469
-2.6228 -11.2414 -2.4905 0.2594 -0.8754 -0.4078
-4.7254 -9.0256 0.0156 0.2843 -0.9580 -0.0375
2.9303 11.8833 -1.0810 -0.5457 0.7935 0.2695
-3.2616 -11.5568 1.5213 0.5540 -0.8055 -0.2104
0.5950 13.0797 -1.3588 -0.6872 0.5273 0.4998
4.5646 -7.9294 -6.7528 -0.0076 0.0047 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.700
_diffrn_reflns_theta_min         3.459
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  11.00   1.00    3.45    --  -41.49  38.00-120.00   77
  2  ω   -100.00 -42.00   1.00    3.45    --  -41.49 -38.00  30.00   58
  3  ω     15.00  49.00   1.00    3.45    --   41.49  57.00 -60.00   34
  4  ω     23.00  60.00   1.00    3.45    --   41.49-125.00   0.00   37
  5  ω     67.00 115.00   1.00    3.45    --   41.49  57.00 -60.00   48
  6  ω     78.00 142.00   1.00   13.80    --  106.19  30.00-180.00   64
  7  ω     82.00 177.00   1.00   13.80    --  106.19  45.00  30.00   95
  8  ω     61.00 154.00   1.00   13.80    --  106.19 -15.00-180.00   93
  9  ω     53.00 118.00   1.00   13.80    --  106.19 -30.00   0.00   65
 10  ω     34.00 127.00   1.00   13.80    --  106.19 -61.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0281364000
_diffrn_orient_matrix_UB_12      -0.0460990000
_diffrn_orient_matrix_UB_13      0.0742790000
_diffrn_orient_matrix_UB_21      0.1289369000
_diffrn_orient_matrix_UB_22      0.0387085000
_diffrn_orient_matrix_UB_23      0.0410082000
_diffrn_orient_matrix_UB_31      -0.0798024000
_diffrn_orient_matrix_UB_32      0.0460082000
_diffrn_orient_matrix_UB_33      0.0401136000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5139
_reflns_number_total             6803
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.060
_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     497
_refine_ls_number_reflns         6803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1344P)²+1.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O32B)=Sof(H30A)=Sof(H30B)=Sof(H33C)=Sof(H33D)=Sof(H31C)=Sof(H31D)=
 Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C27B)=Sof(H27C)=
 Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(O29B)=1-FVAR(1)
 Sof(O32A)=Sof(H30C)=Sof(H30D)=Sof(H33A)=Sof(H33B)=Sof(H31A)=Sof(H31B)=
 Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C27A)=Sof(H27A)=
 Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(O29A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C4(H4A,H4B), C20(H20A,H20B), C14(H14A,H14B), C37(H37A,H37B),
 C36(H36A,H36B), C30(H30C,H30D), C30(H30A,H30B), C34(H34A,H34B), C33(H33A,H33B),
  C33(H33C,H33D), C31(H31A,H31B), C31(H31C,H31D), C27A(H27A,H27B), C27B(H27C,
 H27D), C28A(H28A,H28B), C28B(H28C,H28D)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C8(H8), C6(H6), C16(H16), C2(H2)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45A(H45A,H45B,
 H45C), C45B(H45D,H45E,H45F), C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F),
 C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F)
;
_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
O38 O 0.30773(18) 0.90128(9) 0.50469(11) 0.0585(5) Uani 1 1 d . . . . .
O26 O 0.05397(19) 0.74541(10) 0.42165(11) 0.0618(5) Uani 1 1 d . . . . .
N11 N 0.4830(2) 0.76603(11) 0.55535(13) 0.0542(5) Uani 1 1 d . . . . .
N1 N -0.0818(2) 0.84381(11) 0.53105(14) 0.0586(5) Uani 1 1 d . . . . .
C13 C 0.3455(2) 0.68491(11) 0.52042(15) 0.0479(5) Uani 1 1 d . . . . .
C3 C 0.0576(2) 0.92217(11) 0.58041(16) 0.0505(6) Uani 1 1 d . . . . .
N24 N 0.5384(2) 0.71430(12) 0.60020(16) 0.0674(6) Uani 1 1 d . . . . .
N23 N 0.4553(3) 0.66459(12) 0.57924(17) 0.0710(7) Uani 1 1 d . . . . .
C25 C 0.0271(2) 0.70687(12) 0.48154(14) 0.0485(5) Uani 1 1 d . . . . .
O35 O 0.4838(3) 0.91727(15) 0.40061(16) 0.0958(8) Uani 1 1 d . . . . .
C39 C 0.3666(2) 0.90625(11) 0.58785(15) 0.0483(5) Uani 1 1 d . . . . .
C9 C 0.4874(2) 0.87373(11) 0.62133(15) 0.0482(5) Uani 1 1 d . . . . .
C18 C -0.1090(2) 0.68186(11) 0.56852(14) 0.0476(5) Uani 1 1 d . . . . .
H18 H -0.180630 0.692407 0.588317 0.057 Uiso 1 1 calc R . . . .
C19 C -0.0781(2) 0.72328(11) 0.51210(14) 0.0466(5) Uani 1 1 d . . . . .
C12 C 0.3626(2) 0.74873(13) 0.50447(17) 0.0552(6) Uani 1 1 d . . . . .
H12 H 0.303687 0.775318 0.466355 0.066 Uiso 1 1 calc R . . . .
C8 C 0.5492(2) 0.87936(12) 0.70483(15) 0.0501(5) Uani 1 1 d . . . . .
H8 H 0.630892 0.858434 0.727094 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3044(2) 0.94003(11) 0.63717(17) 0.0524(6) Uani 1 1 d . . . . .
C6 C 0.3687(2) 0.94374(12) 0.72064(17) 0.0546(6) Uani 1 1 d . . . . .
H6 H 0.326861 0.966188 0.753770 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4934(2) 0.91497(12) 0.75610(16) 0.0507(5) Uani 1 1 d . . . . .
C15 C 0.1090(2) 0.65319(12) 0.51189(16) 0.0519(6) Uani 1 1 d . . . . .
C16 C 0.0746(3) 0.61328(12) 0.56768(17) 0.0550(6) Uani 1 1 d . . . . .
H16 H 0.127607 0.576702 0.587322 0.066 Uiso 1 1 calc R . . . .
C17 C -0.0360(2) 0.62523(12) 0.59610(15) 0.0504(5) Uani 1 1 d . . . . .
C10 C 0.5484(2) 0.83098(13) 0.56967(16) 0.0542(6) Uani 1 1 d . . . . .
H10A H 0.539166 0.852436 0.517828 0.065 Uiso 1 1 calc R . . . .
H10B H 0.643288 0.825349 0.596716 0.065 Uiso 1 1 calc R . . . .
C2 C 0.0291(2) 0.87400(13) 0.52366(17) 0.0580(6) Uani 1 1 d . . . . .
H2 H 0.076591 0.863780 0.486921 0.070 Uiso 1 1 calc R . . . .
N22 N -0.0353(3) 0.92035(16) 0.6211(2) 0.0905(9) Uani 1 1 d . . . . .
N21 N -0.1201(3) 0.87292(16) 0.5911(2) 0.0877(9) Uani 1 1 d . . . . .
C4 C 0.1676(3) 0.97089(13) 0.6023(2) 0.0640(7) Uani 1 1 d . . . . .
H4A H 0.151223 1.001300 0.641897 0.077 Uiso 1 1 calc R . . . .
H4B H 0.167395 0.995884 0.554083 0.077 Uiso 1 1 calc R . . . .
C20 C -0.1555(2) 0.78683(13) 0.48725(17) 0.0555(6) Uani 1 1 d . . . . .
H20A H -0.172513 0.793382 0.429117 0.067 Uiso 1 1 calc R . . . .
H20B H -0.241320 0.783459 0.498440 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5665(3) 0.92199(15) 0.84700(17) 0.0620(7) Uani 1 1 d . . . . .
C40 C -0.0741(3) 0.57666(14) 0.65419(18) 0.0626(7) Uani 1 1 d . . . . .
C14 C 0.2327(3) 0.63950(14) 0.4844(2) 0.0642(7) Uani 1 1 d . . . . .
H14A H 0.262040 0.594778 0.499066 0.077 Uiso 1 1 calc R . . . .
H14B H 0.208718 0.642922 0.425514 0.077 Uiso 1 1 calc R . . . .
C37 C 0.3168(4) 0.95851(16) 0.4567(2) 0.0801(9) Uani 1 1 d . . . . .
H37A H 0.384520 0.988204 0.488783 0.096 Uiso 1 1 calc R . . . .
H37B H 0.231645 0.981491 0.441532 0.096 Uiso 1 1 calc R . . . .
O32A O 0.3688(6) 0.8181(3) 0.2762(4) 0.0940(15) Uani 0.655(7) 1 d . . P A 1
O32B O 0.3954(13) 0.7857(9) 0.3097(7) 0.123(4) Uani 0.345(7) 1 d . . P A 2
C36 C 0.3525(4) 0.9385(2) 0.3818(2) 0.0875(10) Uani 1 1 d . . . . .
H36A H 0.293262 0.903453 0.354596 0.105 Uiso 1 1 calc R . . . .
H36B H 0.339964 0.975525 0.344732 0.105 Uiso 1 1 calc R . . . .
C41 C -0.1953(4) 0.6008(2) 0.6808(3) 0.0900(11) Uani 1 1 d . . . . .
H41A H -0.173093 0.641554 0.709896 0.135 Uiso 1 1 calc GR . . . .
H41B H -0.217783 0.568585 0.715611 0.135 Uiso 1 1 calc GR . . . .
H41C H -0.270539 0.607422 0.633612 0.135 Uiso 1 1 calc GR . . . .
C42 C 0.0439(4) 0.5688(2) 0.7310(2) 0.0919(11) Uani 1 1 d . . . . .
H42A H 0.119947 0.551932 0.716468 0.138 Uiso 1 1 calc GR . . . .
H42B H 0.019930 0.538888 0.767678 0.138 Uiso 1 1 calc GR . . . .
H42C H 0.066106 0.610800 0.756972 0.138 Uiso 1 1 calc GR . . . .
C43 C -0.1083(5) 0.51105(18) 0.6122(3) 0.1043(14) Uani 1 1 d . . . . .
H43A H -0.185406 0.515771 0.565705 0.156 Uiso 1 1 calc GR . . . .
H43B H -0.127410 0.479890 0.649407 0.156 Uiso 1 1 calc GR . . . .
H43C H -0.033748 0.495775 0.594927 0.156 Uiso 1 1 calc GR . . . .
C30 C 0.2001(6) 0.7364(2) 0.2232(2) 0.1101(15) Uani 1 1 d . . . . .
H30C H 0.143523 0.758141 0.175174 0.132 Uiso 0.655(7) 1 calc R . P A 2
H30D H 0.200051 0.689816 0.211279 0.132 Uiso 0.655(7) 1 calc R . P A 2
H30A H 0.184456 0.705808 0.178052 0.132 Uiso 0.345(7) 1 calc R . P A 1
H30B H 0.139249 0.773049 0.205077 0.132 Uiso 0.345(7) 1 calc R . P A 1
C34 C 0.5247(6) 0.8979(2) 0.3321(3) 0.1124(15) Uani 1 1 d . . . . .
H34A H 0.618894 0.908376 0.342405 0.135 Uiso 1 1 calc R . . . .
H34B H 0.475110 0.923579 0.285429 0.135 Uiso 1 1 calc R . . . .
C33 C 0.5052(5) 0.8285(3) 0.3117(3) 0.1218(17) Uani 1 1 d . . . . .
H33A H 0.554920 0.816367 0.273985 0.146 Uiso 0.655(7) 1 calc R . P A 1
H33B H 0.537102 0.801965 0.360428 0.146 Uiso 0.655(7) 1 calc R . P A 1
H33C H 0.516694 0.825127 0.257673 0.146 Uiso 0.345(7) 1 calc R . P A 2
H33D H 0.582710 0.806981 0.347941 0.146 Uiso 0.345(7) 1 calc R . P A 2
C31 C 0.3308(7) 0.7604(3) 0.2385(4) 0.1263(19) Uani 1 1 d . . . . .
H31A H 0.389985 0.727087 0.270302 0.152 Uiso 0.655(7) 1 calc R . P A 1
H31B H 0.349675 0.762710 0.186440 0.152 Uiso 0.655(7) 1 calc R . P A 1
H31C H 0.385215 0.724498 0.228406 0.152 Uiso 0.345(7) 1 calc R . P A 2
H31D H 0.328961 0.793693 0.197807 0.152 Uiso 0.345(7) 1 calc R . P A 2
C45A C 0.5858(7) 0.8520(3) 0.8894(3) 0.0842(17) Uani 0.655(7) 1 d . . P A 1
H45A H 0.499716 0.832664 0.884185 0.126 Uiso 0.655(7) 1 calc GR . P A 1
H45B H 0.633673 0.856702 0.946019 0.126 Uiso 0.655(7) 1 calc GR . P A 1
H45C H 0.635830 0.824102 0.863584 0.126 Uiso 0.655(7) 1 calc GR . P A 1
C45B C 0.6938(18) 0.8870(11) 0.8687(7) 0.137(9) Uani 0.345(7) 1 d . . P A 2
H45D H 0.677430 0.840506 0.863950 0.206 Uiso 0.345(7) 1 calc GR . P A 2
H45E H 0.743314 0.897431 0.923733 0.206 Uiso 0.345(7) 1 calc GR . P A 2
H45F H 0.744659 0.899888 0.832609 0.206 Uiso 0.345(7) 1 calc GR . P A 2
C46A C 0.7070(6) 0.9495(4) 0.8578(4) 0.094(2) Uani 0.655(7) 1 d . . P A 1
H46A H 0.754655 0.921290 0.830860 0.141 Uiso 0.655(7) 1 calc GR . P A 1
H46B H 0.754373 0.951728 0.914785 0.141 Uiso 0.655(7) 1 calc GR . P A 1
H46C H 0.700386 0.992724 0.834571 0.141 Uiso 0.655(7) 1 calc GR . P A 1
C46B C 0.5867(15) 0.9990(5) 0.8625(7) 0.100(5) Uani 0.345(7) 1 d . . P A 2
H46D H 0.646562 1.015569 0.833854 0.151 Uiso 0.345(7) 1 calc GR . P A 2
H46E H 0.623852 1.007090 0.919756 0.151 Uiso 0.345(7) 1 calc GR . P A 2
H46F H 0.501675 1.020843 0.843198 0.151 Uiso 0.345(7) 1 calc GR . P A 2
C47A C 0.4953(7) 0.9635(4) 0.8948(3) 0.091(2) Uani 0.655(7) 1 d . . P A 1
H47A H 0.490478 1.008140 0.876050 0.137 Uiso 0.655(7) 1 calc GR . P A 1
H47B H 0.543855 0.961886 0.951601 0.137 Uiso 0.655(7) 1 calc GR . P A 1
H47C H 0.406316 0.946819 0.887046 0.137 Uiso 0.655(7) 1 calc GR . P A 1
C47B C 0.476(2) 0.9000(12) 0.8917(7) 0.159(11) Uani 0.345(7) 1 d . . P A 2
H47D H 0.392620 0.923130 0.872664 0.239 Uiso 0.345(7) 1 calc GR . P A 2
H47E H 0.515231 0.908645 0.948704 0.239 Uiso 0.345(7) 1 calc GR . P A 2
H47F H 0.460627 0.853686 0.883488 0.239 Uiso 0.345(7) 1 calc GR . P A 2
C27A C -0.0335(8) 0.7445(6) 0.3425(4) 0.095(2) Uani 0.655(7) 1 d . . P A 1
H27A H -0.040941 0.787936 0.318455 0.114 Uiso 0.655(7) 1 calc R . P A 1
H27B H -0.122001 0.730110 0.343100 0.114 Uiso 0.655(7) 1 calc R . P A 1
C27B C -0.0116(11) 0.7070(6) 0.3415(6) 0.055(2) Uani 0.345(7) 1 d . . P A 2
H27C H 0.015412 0.661227 0.348297 0.066 Uiso 0.345(7) 1 calc R . P A 2
H27D H -0.108449 0.708905 0.329041 0.066 Uiso 0.345(7) 1 calc R . P A 2
C28A C 0.0290(10) 0.7350(5) 0.2770(5) 0.094(3) Uani 0.655(7) 1 d . . P A 2
H28A H -0.001481 0.706227 0.230183 0.113 Uiso 0.655(7) 1 calc R . P A 2
H28B H -0.018312 0.776367 0.262623 0.113 Uiso 0.655(7) 1 calc R . P A 2
C28B C 0.0246(16) 0.6974(11) 0.2953(10) 0.097(5) Uani 0.345(7) 1 d . . P A 1
H28C H -0.035433 0.696909 0.240319 0.117 Uiso 0.345(7) 1 calc R . P A 1
H28D H 0.019441 0.654192 0.318031 0.117 Uiso 0.345(7) 1 calc R . P A 1
O29A O 0.1455(8) 0.7455(5) 0.2869(4) 0.121(3) Uani 0.655(7) 1 d . . P A 2
O29B O 0.1638(13) 0.7043(7) 0.2879(7) 0.101(4) Uani 0.345(7) 1 d . . P A 1


_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
O38 C39 1.384(3) . ?
O38 C37 1.445(4) . ?
O26 C25 1.384(3) . ?
O26 C27A 1.399(7) . ?
O26 C27B 1.557(11) . ?
N11 N24 1.333(3) . ?
N11 C12 1.352(3) . ?
N11 C10 1.475(3) . ?
N1 C2 1.348(3) . ?
N1 N21 1.344(4) . ?
N1 C20 1.471(3) . ?
C13 N23 1.353(4) . ?
C13 C12 1.349(4) . ?
C13 C14 1.483(4) . ?
C3 C2 1.352(4) . ?
C3 N22 1.347(4) . ?
C3 C4 1.480(3) . ?
N24 N23 1.312(4) . ?
C25 C19 1.386(3) . ?
C25 C15 1.391(3) . ?
O35 C36 1.382(5) . ?
O35 C34 1.416(5) . ?
C39 C9 1.391(3) . ?
C39 C5 1.387(4) . ?
C9 C8 1.395(3) . ?
C9 C10 1.507(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C18 C17 1.386(3) . ?
C19 C20 1.519(3) . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.390(3) . ?
C5 C6 1.396(4) . ?
C5 C4 1.514(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(3) . ?
C7 C44 1.531(4) . ?
C15 C16 1.379(4) . ?
C15 C14 1.521(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(4) . ?
C17 C40 1.535(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C2 H2 0.9300 . ?
N22 N21 1.310(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C44 C45A 1.586(6) . ?
C44 C45B 1.457(13) . ?
C44 C46A 1.529(6) . ?
C44 C46B 1.594(11) . ?
C44 C47A 1.513(6) . ?
C44 C47B 1.447(15) . ?
C40 C41 1.543(5) . ?
C40 C42 1.529(5) . ?
C40 C43 1.509(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.494(5) . ?
O32A C33 1.392(8) . ?
O32A C31 1.343(7) . ?
O32B C33 1.432(15) . ?
O32B C31 1.316(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.398(7) . ?
C30 O29A 1.383(7) . ?
C30 O29B 1.429(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.455(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28B 1.490(19) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28A 1.415(14) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A O29A 1.196(11) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B O29B 1.50(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
C39 O38 C37 116.4(2) . . ?
C25 O26 C27A 119.8(4) . . ?
C25 O26 C27B 103.8(4) . . ?
N24 N11 C12 109.5(2) . . ?
N24 N11 C10 120.6(2) . . ?
C12 N11 C10 129.7(2) . . ?
C2 N1 C20 130.3(2) . . ?
N21 N1 C2 108.9(2) . . ?
N21 N1 C20 120.8(2) . . ?
N23 C13 C14 121.2(2) . . ?
C12 C13 N23 108.2(2) . . ?
C12 C13 C14 130.6(2) . . ?
C2 C3 C4 131.3(3) . . ?
N22 C3 C2 108.2(2) . . ?
N22 C3 C4 120.5(2) . . ?
N23 N24 N11 108.0(2) . . ?
N24 N23 C13 108.5(2) . . ?
O26 C25 C19 119.7(2) . . ?
O26 C25 C15 119.3(2) . . ?
C19 C25 C15 121.0(2) . . ?
C36 O35 C34 114.1(3) . . ?
O38 C39 C9 118.0(2) . . ?
O38 C39 C5 121.2(2) . . ?
C5 C39 C9 120.7(2) . . ?
C39 C9 C8 118.6(2) . . ?
C39 C9 C10 121.1(2) . . ?
C8 C9 C10 120.2(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(2) . . ?
C25 C19 C18 119.0(2) . . ?
C25 C19 C20 120.9(2) . . ?
C18 C19 C20 120.0(2) . . ?
N11 C12 H12 127.1 . . ?
C13 C12 N11 105.8(2) . . ?
C13 C12 H12 127.1 . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.6(2) . . ?
C7 C8 H8 118.7 . . ?
C39 C5 C6 118.8(2) . . ?
C39 C5 C4 121.1(2) . . ?
C6 C5 C4 120.0(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.3(2) . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 116.8(2) . . ?
C8 C7 C44 121.1(2) . . ?
C6 C7 C44 122.1(2) . . ?
C25 C15 C14 120.7(2) . . ?
C16 C15 C25 117.9(2) . . ?
C16 C15 C14 121.4(2) . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.1(2) . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C40 122.5(2) . . ?
C16 C17 C40 120.6(2) . . ?
N11 C10 C9 111.24(19) . . ?
N11 C10 H10A 109.4 . . ?
N11 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C2 C3 106.2(2) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
N21 N22 C3 108.8(3) . . ?
N22 N21 N1 108.0(2) . . ?
C3 C4 C5 113.3(2) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N1 C20 C19 111.78(18) . . ?
N1 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C7 C44 C45A 110.0(3) . . ?
C7 C44 C46B 105.3(4) . . ?
C45B C44 C7 111.3(5) . . ?
C45B C44 C46B 111.9(11) . . ?
C46A C44 C7 109.6(3) . . ?
C46A C44 C45A 106.4(4) . . ?
C47A C44 C7 115.2(3) . . ?
C47A C44 C45A 105.7(4) . . ?
C47A C44 C46A 109.5(4) . . ?
C47B C44 C7 107.6(6) . . ?
C47B C44 C45B 113.5(14) . . ?
C47B C44 C46B 106.9(12) . . ?
C17 C40 C41 112.0(2) . . ?
C42 C40 C17 109.3(2) . . ?
C42 C40 C41 107.6(3) . . ?
C43 C40 C17 109.3(3) . . ?
C43 C40 C41 108.8(3) . . ?
C43 C40 C42 109.8(3) . . ?
C13 C14 C15 113.4(2) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O38 C37 H37A 109.6 . . ?
O38 C37 H37B 109.6 . . ?
O38 C37 C36 110.1(3) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C31 O32A C33 117.7(5) . . ?
C31 O32B C33 116.8(9) . . ?
O35 C36 C37 111.1(3) . . ?
O35 C36 H36A 109.4 . . ?
O35 C36 H36B 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H30C C30 H30D 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C31 C30 H30C 108.8 . . ?
C31 C30 H30D 108.8 . . ?
C31 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
C31 C30 O29B 118.4(7) . . ?
O29A C30 H30C 108.8 . . ?
O29A C30 H30D 108.8 . . ?
O29A C30 C31 113.9(4) . . ?
O29B C30 H30A 107.7 . . ?
O29B C30 H30B 107.7 . . ?
O35 C34 H34A 108.6 . . ?
O35 C34 H34B 108.6 . . ?
O35 C34 C33 114.5(4) . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
O32A C33 C34 107.9(5) . . ?
O32A C33 H33A 110.1 . . ?
O32A C33 H33B 110.1 . . ?
O32B C33 C34 130.6(8) . . ?
O32B C33 H33C 104.6 . . ?
O32B C33 H33D 104.6 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C34 C33 H33C 104.6 . . ?
C34 C33 H33D 104.6 . . ?
H33A C33 H33B 108.4 . . ?
H33C C33 H33D 105.7 . . ?
O32A C31 C30 122.1(5) . . ?
O32A C31 H31A 106.8 . . ?
O32A C31 H31B 106.8 . . ?
O32B C31 C30 121.3(7) . . ?
O32B C31 H31C 107.0 . . ?
O32B C31 H31D 107.0 . . ?
C30 C31 H31A 106.8 . . ?
C30 C31 H31B 106.8 . . ?
C30 C31 H31C 107.0 . . ?
C30 C31 H31D 107.0 . . ?
H31A C31 H31B 106.7 . . ?
H31C C31 H31D 106.7 . . ?
C44 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
C44 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44 C45B H45D 109.5 . . ?
C44 C45B H45E 109.5 . . ?
C44 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44 C46A H46A 109.5 . . ?
C44 C46A H46B 109.5 . . ?
C44 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44 C46B H46D 109.5 . . ?
C44 C46B H46E 109.5 . . ?
C44 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C44 C47A H47A 109.5 . . ?
C44 C47A H47B 109.5 . . ?
C44 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44 C47B H47D 109.5 . . ?
C44 C47B H47E 109.5 . . ?
C44 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O26 C27A H27A 110.4 . . ?
O26 C27A H27B 110.5 . . ?
O26 C27A C28B 106.4(9) . . ?
H27A C27A H27B 108.6 . . ?
C28B C27A H27A 110.4 . . ?
C28B C27A H27B 110.4 . . ?
O26 C27B H27C 109.8 . . ?
O26 C27B H27D 109.8 . . ?
H27C C27B H27D 108.2 . . ?
C28A C27B O26 109.5(7) . . ?
C28A C27B H27C 109.8 . . ?
C28A C27B H27D 109.8 . . ?
C27B C28A H28A 107.6 . . ?
C27B C28A H28B 107.6 . . ?
H28A C28A H28B 107.1 . . ?
O29A C28A C27B 118.8(8) . . ?
O29A C28A H28A 107.6 . . ?
O29A C28A H28B 107.6 . . ?
C27A C28B H28C 106.6 . . ?
C27A C28B H28D 106.6 . . ?
C27A C28B O29B 122.8(13) . . ?
H28C C28B H28D 106.6 . . ?
O29B C28B H28C 106.6 . . ?
O29B C28B H28D 106.6 . . ?
C28A O29A C30 119.7(7) . . ?
C30 O29B C28B 126.1(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_exp_1255
_database_code_depnum_ccdc_archive 'CCDC 1916782'
loop_
_audit_author_name
_audit_author_address
'Haewon Jang'
;Seoul National University
South Korea
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H52 N6 O6'
_chemical_formula_sum            'C38 H52 N6 O6'
_chemical_formula_weight         688.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c36 H52 N6 O6'
_chemical_oxdiff_usercomment     CJH-10-118
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4036(2)
_cell_length_b                   19.8880(4)
_cell_length_c                   18.5228(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.284(2)
_cell_angle_gamma                90
_cell_volume                     3729.95(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13444
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      73.6520
_cell_measurement_theta_min      2.2060
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 4 -4 0.2362
-6 7 1 0.2663
6 4 1 0.2279
2 -2 10 0.2093
1 -1 -12 0.2305
1 -9 8 0.2007
3 6 -11 0.2547
1 -11 6 0.1901
-1 -12 4 0.1868
-4 10 -1 0.1369
-1 -13 1 0.1795
7 3 -2 0.2216
0 13 -1 0.2168
-1 -13 -2 0.1871
0 11 6 0.1993
0 -9 -9 0.1994
-1 9 8 0.1825
0 -5 -11 0.2158
6 -7 -1 0.1725

_exptl_crystal_size_max          0.685
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.344
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4029 3.5692 -4.4597 -0.6113 0.4677 0.6385
-5.7475 6.5985 0.8681 0.0090 -0.0021 -1.0000
6.1312 3.6198 1.1369 -0.7502 0.0186 0.6609
1.8936 -2.1971 10.2826 -0.2985 -0.8454 0.4430
0.7629 -0.9259 -11.9049 0.3333 0.9428 0.0091
1.2658 -8.6231 7.9214 0.2293 -0.7707 0.5945
2.7013 5.7038 -10.5032 -0.2845 0.9586 0.0090
0.8662 -10.7373 5.9795 0.4510 -0.6545 0.6069
-0.7028 -12.1007 4.1829 0.7133 -0.5462 0.4392
-3.7265 10.3170 -1.3029 -0.3285 0.2508 -0.9106
-1.1075 -12.7143 1.0391 0.8730 -0.3083 0.3779
6.5520 2.9267 -1.6646 -0.6605 0.2342 0.7134
-0.0825 12.8760 -0.7797 -0.7962 0.2810 -0.5358
-0.6163 -12.5020 -2.4307 0.9179 -0.0232 0.3960
-0.3706 11.4045 5.5779 -0.8578 -0.2551 -0.4463
0.1606 -8.7499 -8.6503 0.7908 0.5444 0.2798
-0.7002 9.1173 8.4671 -0.7663 -0.5277 -0.3664
0.1215 -4.8274 -10.8916 0.6056 0.7903 0.0934
5.7264 -6.6952 -0.9755 0.0019 0.0088 1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.921
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.03    --  -41.24  38.00 -30.00   98
  2  ω     80.00 116.00   1.00    1.03    --   41.24  38.00 150.00   36
  3  ω     20.00 117.00   1.00    1.03    --   41.24  77.00 -60.00   97
  4  ω      2.00  80.00   1.00    1.03    --   41.24 -99.00 150.00   78
  5  ω      9.00  43.00   1.00    1.03    --   41.24  77.00 -90.00   34
  6  ω     45.00  89.00   1.00    1.03    --   41.24-125.00 -30.00   44
  7  ω     79.00 117.00   1.00    1.03    --   41.24  77.00 -90.00   38
  8  ω    101.00 176.00   1.00    4.11    --  106.19  79.00-132.00   75
  9  ω     80.00 178.00   1.00    4.11    --  106.19  30.00  30.00   98
 10  ω     34.00 138.00   1.00    4.11    --  106.19 -77.00  60.00  104
 11  ω     77.00 117.00   1.00    4.11    --  106.19 -61.00-120.00   40
 12  ω     33.00 131.00   1.00    4.11    --  106.19 -45.00  90.00   98
 13  ω     64.00  91.00   1.00    4.11    --  106.19 -94.00-180.00   27
 14  ω    124.00 172.00   1.00    4.11    --  106.19 125.00   0.00   48
 15  ω    115.00 148.00   1.00    4.11    --  106.19 125.00  30.00   33
 16  ω     80.00 112.00   1.00    4.11    --  106.19  61.00 -30.00   32
 17  ω     48.00 121.00   1.00    4.11    --  106.19-125.00  60.00   73
 18  ω     78.00 178.00   1.00    4.11    --  106.19  61.00-180.00  100
 19  ω     29.00 138.00   1.00    4.11    --  106.19   0.00  30.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0793376000
_diffrn_orient_matrix_UB_12      -0.0640492000
_diffrn_orient_matrix_UB_13      -0.0281009000
_diffrn_orient_matrix_UB_21      0.0078177000
_diffrn_orient_matrix_UB_22      0.0170250000
_diffrn_orient_matrix_UB_23      -0.0800152000
_diffrn_orient_matrix_UB_31      0.1295130000
_diffrn_orient_matrix_UB_32      -0.0401350000
_diffrn_orient_matrix_UB_33      0.0106596000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6383
_reflns_number_total             7434
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+1.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O30A)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(H31C)=Sof(H31D)=Sof(C9B)=
 Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O30B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H31A)=Sof(H31B)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C41(H41A,H41B), C2(H2A,H2B), C12(H12A,H12B), C40(H40A,H40B),
 C16(H16A,H16B), C38(H38A,H38B), C34(H34A,H34B), C32(H32A,H32B), C37(H37A,H37B),
  C35(H35A,H35B), C28A(H28A,H28B), C28B(H28C,H28D), C31(H31A,H31B), C31(H31C,
 H31D), C9A(H9AA,H9AB), C9B(H9BA,H9BB)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C26(H26), C4(H4), C24(H24), C18(H18)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C45(H45A,H45B,H45C), C50(H50A,H50B,
 H50C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C)
;
_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
O42 O 0.75258(13) 0.42436(7) 0.46981(7) 0.0471(3) Uani 1 1 d . . . . .
O27 O 0.59614(14) 0.27141(9) 0.55790(8) 0.0582(4) Uani 1 1 d . . . . .
O39 O 0.99193(16) 0.42647(8) 0.58394(8) 0.0592(4) Uani 1 1 d . . . . .
N9 N 0.91690(15) 0.29074(9) 0.44162(10) 0.0474(4) Uani 1 1 d . . . . .
N22 N 0.96759(17) 0.23422(9) 0.42054(11) 0.0565(4) Uani 1 1 d . . . . .
N21 N 0.91107(18) 0.18290(9) 0.44553(12) 0.0592(5) Uani 1 1 d . . . . .
O33 O 1.0814(2) 0.26378(11) 0.73811(10) 0.0806(5) Uani 1 1 d . . . . .
C11 C 0.82367(16) 0.20721(10) 0.48306(10) 0.0428(4) Uani 1 1 d . . . . .
N17 N 0.35276(17) 0.35304(10) 0.44555(12) 0.0591(5) Uani 1 1 d . . . . .
C23 C 0.74543(17) 0.42580(9) 0.39385(11) 0.0429(4) Uani 1 1 d . . . . .
C1 C 0.44018(18) 0.43426(10) 0.39555(12) 0.0484(4) Uani 1 1 d . . . . .
C7 C 0.84366(17) 0.39321(9) 0.36676(11) 0.0446(4) Uani 1 1 d . . . . .
C3 C 0.63892(18) 0.45572(9) 0.34573(12) 0.0469(4) Uani 1 1 d . . . . .
C14 C 0.52800(18) 0.22380(10) 0.50920(11) 0.0470(4) Uani 1 1 d . . . . .
C10 C 0.82770(19) 0.27513(11) 0.48160(12) 0.0510(5) Uani 1 1 d . . . . .
H10 H 0.779155 0.304877 0.503550 0.061 Uiso 1 1 calc R . . . .
C13 C 0.59514(19) 0.16879(11) 0.48934(11) 0.0488(4) Uani 1 1 d . . . . .
N20 N 0.31842(19) 0.42252(12) 0.35371(13) 0.0709(6) Uani 1 1 d . . . . .
C15 C 0.39360(18) 0.23309(11) 0.47783(11) 0.0483(4) Uani 1 1 d . . . . .
C6 C 0.83475(19) 0.39392(10) 0.29051(12) 0.0500(4) Uani 1 1 d . . . . .
H6 H 0.900756 0.372967 0.272327 0.060 Uiso 1 1 calc R . . . .
C8 C 0.95571(17) 0.35744(10) 0.41878(12) 0.0481(4) Uani 1 1 d . . . . .
H8A H 1.028406 0.352038 0.394552 0.058 Uiso 1 1 calc R . . . .
H8B H 0.986566 0.384944 0.462585 0.058 Uiso 1 1 calc R . . . .
N19 N 0.26499(19) 0.37304(13) 0.38407(14) 0.0734(6) Uani 1 1 d . . . . .
C26 C 0.32538(19) 0.18375(11) 0.43159(12) 0.0519(5) Uani 1 1 d . . . . .
H26 H 0.235410 0.189396 0.411916 0.062 Uiso 1 1 calc R . . . .
C41 C 0.8088(2) 0.48294(10) 0.51073(12) 0.0520(5) Uani 1 1 d . . . . .
H41A H 0.739839 0.515277 0.512529 0.062 Uiso 1 1 calc R . . . .
H41B H 0.871761 0.503936 0.486439 0.062 Uiso 1 1 calc R . . . .
C4 C 0.6333(2) 0.45466(11) 0.27037(12) 0.0524(5) Uani 1 1 d . . . . .
H4 H 0.561511 0.474661 0.238281 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5232(2) 0.12094(11) 0.44198(12) 0.0533(5) Uani 1 1 d . . . . .
H24 H 0.567379 0.084003 0.428590 0.064 Uiso 1 1 calc R . . . .
C25 C 0.3867(2) 0.12628(11) 0.41369(12) 0.0538(5) Uani 1 1 d . . . . .
C18 C 0.4634(2) 0.39080(11) 0.45374(13) 0.0541(5) Uani 1 1 d . . . . .
H18 H 0.539553 0.387668 0.491417 0.065 Uiso 1 1 calc R . . . .
C2 C 0.5267(2) 0.48632(11) 0.37450(13) 0.0538(5) Uani 1 1 d . . . . .
H2A H 0.563020 0.514109 0.417360 0.065 Uiso 1 1 calc R . . . .
H2B H 0.474392 0.514993 0.336477 0.065 Uiso 1 1 calc R . . . .
O36 O 1.2915(2) 0.36256(14) 0.69856(16) 0.1103(9) Uani 1 1 d . . . . .
C5 C 0.7312(2) 0.42470(11) 0.24051(12) 0.0514(5) Uani 1 1 d . . . . .
C12 C 0.7437(2) 0.16102(12) 0.51817(13) 0.0562(5) Uani 1 1 d . . . . .
H12A H 0.765402 0.168862 0.571278 0.067 Uiso 1 1 calc R . . . .
H12B H 0.767972 0.115058 0.509913 0.067 Uiso 1 1 calc R . . . .
C40 C 0.8766(2) 0.46220(11) 0.58769(12) 0.0547(5) Uani 1 1 d . . . . .
H40A H 0.899228 0.501565 0.618944 0.066 Uiso 1 1 calc R . . . .
H40B H 0.818559 0.433940 0.608771 0.066 Uiso 1 1 calc R . . . .
C16 C 0.3238(2) 0.29671(12) 0.49087(14) 0.0592(5) Uani 1 1 d . . . . .
H16A H 0.229313 0.288709 0.479259 0.071 Uiso 1 1 calc R . . . .
H16B H 0.350674 0.308791 0.542903 0.071 Uiso 1 1 calc R . . . .
C38 C 1.0730(3) 0.41003(14) 0.65406(13) 0.0664(6) Uani 1 1 d . . . . .
H38A H 1.023867 0.383971 0.682905 0.080 Uiso 1 1 calc R . . . .
H38B H 1.105529 0.450517 0.681428 0.080 Uiso 1 1 calc R . . . .
C47 C 0.7211(3) 0.42739(13) 0.15684(13) 0.0647(6) Uani 1 1 d . . . . .
C43 C 0.3099(3) 0.07077(15) 0.36480(15) 0.0741(7) Uani 1 1 d . . . . .
O30B O 0.8070(5) 0.2862(4) 0.6911(3) 0.0895(17) Uani 0.457(7) 1 d . . P A 1
O30A O 0.7882(4) 0.2494(3) 0.6972(2) 0.0751(12) Uani 0.543(7) 1 d . . P A 2
C34 C 1.2002(3) 0.28788(19) 0.78226(17) 0.0854(8) Uani 1 1 d . . . . .
H34A H 1.235184 0.255181 0.820594 0.102 Uiso 1 1 calc R . . . .
H34B H 1.183373 0.329198 0.806355 0.102 Uiso 1 1 calc R . . . .
C32 C 0.9964(3) 0.23973(17) 0.78178(16) 0.0810(8) Uani 1 1 d . . . . .
H32A H 0.977176 0.275946 0.812759 0.097 Uiso 1 1 calc R . . . .
H32B H 1.040712 0.204304 0.814132 0.097 Uiso 1 1 calc R . . . .
C37 C 1.1858(3) 0.36946(18) 0.63870(17) 0.0862(9) Uani 1 1 d . . . . .
H37A H 1.153467 0.325044 0.622065 0.103 Uiso 1 1 calc R . . . .
H37B H 1.216327 0.390621 0.598498 0.103 Uiso 1 1 calc R . . . .
C48 C 0.7149(4) 0.50142(18) 0.13244(18) 0.0942(10) Uani 1 1 d . . . . .
H48A H 0.637503 0.522081 0.142575 0.141 Uiso 1 1 calc GR . . . .
H48B H 0.711095 0.503841 0.080232 0.141 Uiso 1 1 calc GR . . . .
H48C H 0.792140 0.524573 0.159283 0.141 Uiso 1 1 calc GR . . . .
C35 C 1.2994(4) 0.3008(2) 0.7379(2) 0.1059(13) Uani 1 1 d . . . . .
H35A H 1.386240 0.298242 0.771051 0.127 Uiso 1 1 calc R . . . .
H35B H 1.293589 0.264578 0.702256 0.127 Uiso 1 1 calc R . . . .
C49 C 0.8409(4) 0.3956(2) 0.13578(18) 0.0974(10) Uani 1 1 d . . . . .
H49A H 0.920150 0.416107 0.164016 0.146 Uiso 1 1 calc GR . . . .
H49B H 0.835354 0.402291 0.083830 0.146 Uiso 1 1 calc GR . . . .
H49C H 0.842666 0.348247 0.146255 0.146 Uiso 1 1 calc GR . . . .
C28A C 0.5721(9) 0.2826(5) 0.6316(5) 0.0627(19) Uani 0.457(7) 1 d . . P A 1
H28A H 0.479181 0.276763 0.630698 0.075 Uiso 0.457(7) 1 calc R . P A 1
H28B H 0.598039 0.327857 0.648539 0.075 Uiso 0.457(7) 1 calc R . P A 1
C28B C 0.5894(8) 0.2487(6) 0.6340(4) 0.0738(19) Uani 0.543(7) 1 d . . P A 2
H28C H 0.499688 0.252347 0.640468 0.089 Uiso 0.543(7) 1 calc R . P A 2
H28D H 0.617507 0.202252 0.641759 0.089 Uiso 0.543(7) 1 calc R . P A 2
C45 C 0.3644(4) 0.0616(2) 0.29525(19) 0.1033(12) Uani 1 1 d . . . . .
H45A H 0.352855 0.102581 0.267033 0.155 Uiso 1 1 calc GR . . . .
H45B H 0.317716 0.025866 0.265563 0.155 Uiso 1 1 calc GR . . . .
H45C H 0.456623 0.050777 0.309608 0.155 Uiso 1 1 calc GR . . . .
C50 C 0.5948(4) 0.3921(2) 0.11691(18) 0.1145(14) Uani 1 1 d . . . . .
H50A H 0.597815 0.345858 0.131906 0.172 Uiso 1 1 calc GR . . . .
H50B H 0.586692 0.394670 0.064295 0.172 Uiso 1 1 calc GR . . . .
H50C H 0.520158 0.413695 0.129349 0.172 Uiso 1 1 calc GR . . . .
C31 C 0.8732(5) 0.2138(3) 0.7367(3) 0.1232(14) Uani 1 1 d . . . . .
H31A H 0.817023 0.195583 0.767040 0.148 Uiso 0.457(7) 1 calc R . P A 1
H31B H 0.888670 0.179687 0.702240 0.148 Uiso 0.457(7) 1 calc R . P A 1
H31C H 0.897229 0.180068 0.704332 0.148 Uiso 0.543(7) 1 calc R . P A 2
H31D H 0.829868 0.190134 0.770245 0.148 Uiso 0.543(7) 1 calc R . P A 2
C46 C 0.3314(6) 0.0038(2) 0.4083(2) 0.1366(19) Uani 1 1 d . . . . .
H46A H 0.424276 -0.005085 0.424235 0.205 Uiso 1 1 calc GR . . . .
H46B H 0.289652 -0.032126 0.376784 0.205 Uiso 1 1 calc GR . . . .
H46C H 0.293482 0.006909 0.450777 0.205 Uiso 1 1 calc GR . . . .
C9A C 0.6767(8) 0.2922(4) 0.6859(4) 0.089(2) Uani 0.457(7) 1 d . . P A 2
H9AA H 0.691846 0.334920 0.664050 0.107 Uiso 0.457(7) 1 calc R . P A 2
H9AB H 0.646244 0.299602 0.731003 0.107 Uiso 0.457(7) 1 calc R . P A 2
C9B C 0.6558(5) 0.2304(3) 0.6832(3) 0.0729(17) Uani 0.543(7) 1 d . . P A 1
H9BA H 0.662607 0.187534 0.659499 0.088 Uiso 0.543(7) 1 calc R . P A 1
H9BB H 0.629521 0.224341 0.729772 0.088 Uiso 0.543(7) 1 calc R . P A 1
C29 C 0.1645(4) 0.0857(3) 0.3421(3) 0.150(2) Uani 1 1 d . . . . .
H29A H 0.129594 0.090055 0.385506 0.226 Uiso 1 1 calc GR . . . .
H29B H 0.120245 0.049623 0.311826 0.226 Uiso 1 1 calc GR . . . .
H29C H 0.150946 0.126871 0.314341 0.226 Uiso 1 1 calc GR . . . .


_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
O42 C23 1.392(2) . ?
O42 C41 1.439(2) . ?
O27 C14 1.385(3) . ?
O27 C28A 1.461(8) . ?
O27 C28B 1.497(8) . ?
O39 C40 1.410(3) . ?
O39 C38 1.415(3) . ?
N9 N22 1.338(2) . ?
N9 C10 1.350(3) . ?
N9 C8 1.476(3) . ?
N22 N21 1.314(3) . ?
N21 C11 1.354(3) . ?
O33 C34 1.401(4) . ?
O33 C32 1.412(4) . ?
C11 C10 1.352(3) . ?
C11 C12 1.486(3) . ?
N17 N19 1.346(3) . ?
N17 C18 1.353(3) . ?
N17 C16 1.472(3) . ?
C23 C7 1.397(2) . ?
C23 C3 1.387(3) . ?
C1 N20 1.345(3) . ?
C1 C18 1.359(3) . ?
C1 C2 1.481(3) . ?
C7 C6 1.394(3) . ?
C7 C8 1.509(3) . ?
C3 C4 1.384(3) . ?
C3 C2 1.518(3) . ?
C14 C13 1.392(3) . ?
C14 C15 1.398(3) . ?
C10 H10 0.9300 . ?
C13 C24 1.391(3) . ?
C13 C12 1.522(3) . ?
N20 N19 1.318(3) . ?
C15 C26 1.386(3) . ?
C15 C16 1.506(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.391(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.496(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(3) . ?
C25 C43 1.531(3) . ?
C18 H18 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O36 C37 1.377(4) . ?
O36 C35 1.421(4) . ?
C5 C47 1.530(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.504(4) . ?
C47 C48 1.537(4) . ?
C47 C49 1.526(4) . ?
C47 C50 1.523(4) . ?
C43 C45 1.533(4) . ?
C43 C46 1.546(5) . ?
C43 C29 1.503(5) . ?
O30B C31 1.729(9) . ?
O30B C9B 1.902(8) . ?
O30A C31 1.232(6) . ?
O30A C9A 1.415(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.482(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.454(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A C9B 1.538(10) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B C9A 1.448(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O42 C41 115.88(15) . . ?
C14 O27 C28A 122.8(4) . . ?
C14 O27 C28B 106.2(4) . . ?
C40 O39 C38 113.95(17) . . ?
N22 N9 C10 109.49(17) . . ?
N22 N9 C8 121.29(16) . . ?
C10 N9 C8 129.17(17) . . ?
N21 N22 N9 108.15(16) . . ?
N22 N21 C11 108.13(17) . . ?
C34 O33 C32 111.5(2) . . ?
N21 C11 C12 120.91(18) . . ?
C10 C11 N21 108.59(17) . . ?
C10 C11 C12 130.50(18) . . ?
N19 N17 C18 109.0(2) . . ?
N19 N17 C16 121.30(19) . . ?
C18 N17 C16 129.7(2) . . ?
O42 C23 C7 118.67(17) . . ?
C3 C23 O42 120.52(16) . . ?
C3 C23 C7 120.71(18) . . ?
N20 C1 C18 108.58(19) . . ?
N20 C1 C2 121.2(2) . . ?
C18 C1 C2 130.18(19) . . ?
C23 C7 C8 120.72(18) . . ?
C6 C7 C23 118.38(18) . . ?
C6 C7 C8 120.89(17) . . ?
C23 C3 C2 120.80(18) . . ?
C4 C3 C23 118.97(17) . . ?
C4 C3 C2 120.17(18) . . ?
O27 C14 C13 119.76(17) . . ?
O27 C14 C15 119.59(18) . . ?
C13 C14 C15 120.58(19) . . ?
N9 C10 C11 105.62(17) . . ?
N9 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
C14 C13 C12 121.2(2) . . ?
C24 C13 C14 118.32(18) . . ?
C24 C13 C12 120.5(2) . . ?
N19 N20 C1 108.5(2) . . ?
C14 C15 C16 121.18(19) . . ?
C26 C15 C14 118.98(19) . . ?
C26 C15 C16 119.79(18) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.67(18) . . ?
C5 C6 H6 118.7 . . ?
N9 C8 C7 112.61(15) . . ?
N9 C8 H8A 109.1 . . ?
N9 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N20 N19 N17 108.12(19) . . ?
C15 C26 H26 118.9 . . ?
C25 C26 C15 122.24(19) . . ?
C25 C26 H26 118.9 . . ?
O42 C41 H41A 109.9 . . ?
O42 C41 H41B 109.9 . . ?
O42 C41 C40 108.93(17) . . ?
H41A C41 H41B 108.3 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.64(19) . . ?
C5 C4 H4 118.7 . . ?
C13 C24 H24 118.8 . . ?
C13 C24 C25 122.5(2) . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 C43 122.0(2) . . ?
C24 C25 C43 120.9(2) . . ?
N17 C18 C1 105.8(2) . . ?
N17 C18 H18 127.1 . . ?
C1 C18 H18 127.1 . . ?
C1 C2 C3 112.03(17) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C37 O36 C35 116.1(3) . . ?
C6 C5 C4 116.57(19) . . ?
C6 C5 C47 123.47(19) . . ?
C4 C5 C47 120.0(2) . . ?
C11 C12 C13 114.16(16) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O39 C40 C41 108.18(17) . . ?
O39 C40 H40A 110.1 . . ?
O39 C40 H40B 110.1 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
N17 C16 C15 112.24(16) . . ?
N17 C16 H16A 109.2 . . ?
N17 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O39 C38 H38A 110.5 . . ?
O39 C38 H38B 110.5 . . ?
O39 C38 C37 106.1(2) . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C5 C47 C48 108.6(2) . . ?
C49 C47 C5 112.0(2) . . ?
C49 C47 C48 107.7(2) . . ?
C50 C47 C5 109.0(2) . . ?
C50 C47 C48 108.9(3) . . ?
C50 C47 C49 110.5(3) . . ?
C25 C43 C45 109.8(2) . . ?
C25 C43 C46 108.7(3) . . ?
C45 C43 C46 107.4(3) . . ?
C29 C43 C25 112.2(3) . . ?
C29 C43 C45 109.3(3) . . ?
C29 C43 C46 109.4(4) . . ?
C31 O30B C9B 77.4(4) . . ?
C31 O30A C9A 152.3(5) . . ?
O33 C34 H34A 109.3 . . ?
O33 C34 H34B 109.3 . . ?
O33 C34 C35 111.7(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
O33 C32 H32A 109.2 . . ?
O33 C32 H32B 109.2 . . ?
O33 C32 C31 112.1(3) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
O36 C37 C38 114.5(3) . . ?
O36 C37 H37A 108.6 . . ?
O36 C37 H37B 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O36 C35 C34 118.0(3) . . ?
O36 C35 H35A 107.8 . . ?
O36 C35 H35B 107.8 . . ?
C34 C35 H35A 107.8 . . ?
C34 C35 H35B 107.8 . . ?
H35A C35 H35B 107.1 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O27 C28A H28A 110.4 . . ?
O27 C28A H28B 110.4 . . ?
O27 C28A C9B 106.5(5) . . ?
H28A C28A H28B 108.6 . . ?
C9B C28A H28A 110.4 . . ?
C9B C28A H28B 110.4 . . ?
O27 C28B H28C 110.4 . . ?
O27 C28B H28D 110.4 . . ?
H28C C28B H28D 108.6 . . ?
C9A C28B O27 106.7(6) . . ?
C9A C28B H28C 110.4 . . ?
C9A C28B H28D 110.4 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O30B C31 H31A 111.6 . . ?
O30B C31 H31B 111.6 . . ?
O30A C31 C32 123.7(5) . . ?
O30A C31 H31C 106.4 . . ?
O30A C31 H31D 106.4 . . ?
C32 C31 O30B 100.7(4) . . ?
C32 C31 H31A 111.6 . . ?
C32 C31 H31B 111.6 . . ?
C32 C31 H31C 106.4 . . ?
C32 C31 H31D 106.4 . . ?
H31A C31 H31B 109.4 . . ?
H31C C31 H31D 106.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O30A C9A C28B 96.1(7) . . ?
O30A C9A H9AA 112.5 . . ?
O30A C9A H9AB 112.5 . . ?
C28B C9A H9AA 112.5 . . ?
C28B C9A H9AB 112.5 . . ?
H9AA C9A H9AB 110.0 . . ?
O30B C9B H9BA 113.7 . . ?
O30B C9B H9BB 113.7 . . ?
C28A C9B O30B 89.7(5) . . ?
C28A C9B H9BA 113.7 . . ?
C28A C9B H9BB 113.7 . . ?
H9BA C9B H9BB 110.9 . . ?
C43 C29 H29A 109.5 . . ?
C43 C29 H29B 109.5 . . ?
C43 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_date_sample_data_collection 2018-05-28
_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 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.608
####################################################################### 
# 
# 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_CJH-8-177
_database_code_depnum_ccdc_archive 'CCDC 1916784'
loop_
_audit_author_name
_audit_author_address
'Minjung Kang'
;Korea University
South Korea
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H54 N6 O8'
_chemical_formula_weight         746.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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 21/c'
_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                   9.6990(19)
_cell_length_b                   19.243(4)
_cell_length_c                   21.345(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.14(3)
_cell_angle_gamma                90
_cell_volume                     3973.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.085
_cell_measurement_theta_min      0.401
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29581
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.790
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5277
_reflns_number_total             8369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1082
_refine_ls_restrained_S_all      1.425
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_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          0.3457
_refine_ls_wR_factor_ref         0.3798
_refine_special_details          ?
_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_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
O1 O 0.4323(2) 0.48162(11) 0.36665(11) 0.0473(6) Uani 1 1 d . . . . .
O2 O 0.4102(3) 0.59656(13) 0.44944(13) 0.0611(8) Uani 1 1 d . . . . .
O3A O 0.1600(4) 0.6711(2) 0.4474(2) 0.0690(14) Uani 0.706(7) 1 d D . P B 1
O3B O 0.1272(9) 0.6966(4) 0.4843(4) 0.036(2) Uani 0.294(7) 1 d . . P B 2
O4 O -0.0616(4) 0.7294(2) 0.37658(19) 0.1057(14) Uani 1 1 d . . . . .
O5 O -0.0562(3) 0.77122(17) 0.24827(17) 0.0791(9) Uani 1 1 d . . . . .
O6A O 0.2002(6) 0.7525(3) 0.1849(3) 0.105(2) Uani 0.706(7) 1 d . . P B 3
O6B O 0.0588(18) 0.7049(11) 0.1674(8) 0.132(7) Uani 0.294(7) 1 d . . P B 4
O7 O 0.2063(4) 0.57221(16) 0.22103(17) 0.0900(12) Uani 1 1 d . . . . .
N1 N 0.5106(4) 0.3996(2) 0.23782(18) 0.0735(11) Uani 1 1 d . . . . .
N2 N 0.4852(4) 0.3512(3) 0.19257(19) 0.0862(13) Uani 1 1 d . . . . .
N3 N 0.4118(5) 0.3804(4) 0.1445(2) 0.1099(19) Uani 1 1 d . . . . .
N4 N -0.0160(4) 0.51912(19) 0.32046(18) 0.0719(11) Uani 1 1 d . . . . .
N5 N -0.1022(4) 0.4856(2) 0.3553(2) 0.0746(11) Uani 1 1 d . . . . .
N6 N -0.0290(4) 0.4572(2) 0.40326(19) 0.0711(10) Uani 1 1 d . . . . .
C1 C 0.3301(4) 0.19238(17) 0.40659(17) 0.0484(8) Uani 1 1 d . . . . .
C2 C 0.2103(4) 0.1782(2) 0.4468(2) 0.0623(10) Uani 1 1 d . . . . .
H2A H 0.124292 0.195083 0.425122 0.093 Uiso 1 1 calc R U . . .
H2AB H 0.226249 0.202347 0.487149 0.093 Uiso 1 1 calc R U . . .
H2AC H 0.203141 0.128139 0.454204 0.093 Uiso 1 1 calc R U . . .
C3 C 0.4624(4) 0.16230(19) 0.4401(2) 0.0618(11) Uani 1 1 d . . . . .
H3A H 0.453386 0.111742 0.443576 0.093 Uiso 1 1 calc R U . . .
H3AB H 0.476402 0.182563 0.482227 0.093 Uiso 1 1 calc R U . . .
H3AC H 0.541680 0.173400 0.415977 0.093 Uiso 1 1 calc R U . . .
C4 C 0.3019(4) 0.1556(2) 0.34246(19) 0.0609(10) Uani 1 1 d . . . . .
H4A H 0.214482 0.172440 0.322066 0.091 Uiso 1 1 calc R U . . .
H4AB H 0.296016 0.105288 0.349050 0.091 Uiso 1 1 calc R U . . .
H4AC H 0.377318 0.165677 0.315669 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3527(3) 0.27046(16) 0.39520(15) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.4526(3) 0.29207(18) 0.35594(16) 0.0473(8) Uani 1 1 d . . . . .
H6 H 0.503809 0.257863 0.335438 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4806(3) 0.36197(18) 0.34549(16) 0.0447(8) Uani 1 1 d . . . . .
C8 C 0.4068(3) 0.41162(16) 0.37594(14) 0.0415(7) Uani 1 1 d . . . . .
C9 C 0.3030(3) 0.39260(16) 0.41442(14) 0.0414(7) Uani 1 1 d . . . . .
C10 C 0.2768(3) 0.32206(16) 0.42314(14) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.205226 0.308804 0.448833 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5819(4) 0.3821(2) 0.29794(18) 0.0572(9) Uani 1 1 d . . . . .
H11A H 0.637079 0.422502 0.313857 0.069 Uiso 1 1 calc R U . . .
H11B H 0.646123 0.342997 0.292279 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4500(5) 0.4610(3) 0.2190(2) 0.0811(14) Uani 1 1 d . . . . .
H12 H 0.449617 0.503085 0.242341 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3901(5) 0.4498(4) 0.1602(2) 0.0871(18) Uani 1 1 d . . . . .
C14 C 0.3078(6) 0.4922(4) 0.1170(3) 0.0962(17) Uiso 1 1 d . . . . .
H14A H 0.312971 0.473761 0.073906 0.115 Uiso 1 1 calc R U . . .
H14B H 0.345308 0.540033 0.117914 0.115 Uiso 1 1 calc R U . . .
C15 C 0.1566(5) 0.4940(3) 0.1330(2) 0.0713(13) Uani 1 1 d . . . . .
C16 C 0.1147(5) 0.5297(2) 0.1841(2) 0.0720(13) Uani 1 1 d . . . . .
C17 C -0.0204(5) 0.52283(19) 0.20416(19) 0.0643(11) Uani 1 1 d . . . . .
C18 C -0.1130(4) 0.48147(18) 0.16801(17) 0.0529(9) Uani 1 1 d . . . . .
H18 H -0.204011 0.475378 0.180839 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0756(4) 0.44857(18) 0.11314(17) 0.0497(8) Uani 1 1 d . . . . .
C20 C 0.0600(4) 0.4552(2) 0.09821(19) 0.0628(11) Uani 1 1 d . . . . .
H20 H 0.087831 0.431656 0.062079 0.075 Uiso 1 1 calc R U . . .
C21 C -0.1833(4) 0.40757(19) 0.07332(17) 0.0539(9) Uani 1 1 d . . . . .
C22 C -0.1281(5) 0.3813(2) 0.0125(2) 0.0709(12) Uani 1 1 d . . . . .
H22A H -0.197971 0.352005 -0.009948 0.106 Uiso 1 1 calc R U . . .
H22B H -0.043845 0.354133 0.022286 0.106 Uiso 1 1 calc R U . . .
H22C H -0.106942 0.421010 -0.013968 0.106 Uiso 1 1 calc R U . . .
C23 C -0.2307(5) 0.3449(2) 0.1110(2) 0.0630(10) Uani 1 1 d . . . . .
H23A H -0.306194 0.320977 0.086821 0.095 Uiso 1 1 calc R U . . .
H23B H -0.263073 0.361076 0.150947 0.095 Uiso 1 1 calc R U . . .
H23C H -0.153087 0.312828 0.119279 0.095 Uiso 1 1 calc R U . . .
C24 C -0.3104(4) 0.4550(2) 0.0561(2) 0.0637(11) Uani 1 1 d . . . . .
H24A H -0.281043 0.495588 0.032801 0.096 Uiso 1 1 calc R U . . .
H24B H -0.350320 0.470311 0.094683 0.096 Uiso 1 1 calc R U . . .
H24C H -0.379789 0.428866 0.030101 0.096 Uiso 1 1 calc R U . . .
C25 C -0.0667(6) 0.5559(3) 0.2627(2) 0.0830(16) Uani 1 1 d . . . . .
H25A H -0.033464 0.604503 0.264961 0.100 Uiso 1 1 calc R U . . .
H25B H -0.168982 0.556879 0.260332 0.100 Uiso 1 1 calc R U . . .
C26 C 0.1149(4) 0.5118(2) 0.34629(19) 0.0594(10) Uani 1 1 d . . . . .
H26 H 0.196914 0.530038 0.330845 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1043(3) 0.47258(16) 0.39955(15) 0.0432(8) Uani 1 1 d . . . . .
C28 C 0.2162(4) 0.44792(18) 0.44396(16) 0.0475(8) Uani 1 1 d . . . . .
H28A H 0.176288 0.428432 0.481567 0.057 Uiso 1 1 calc R U . . .
H28B H 0.276082 0.487590 0.457615 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5447(4) 0.50890(19) 0.40728(18) 0.0552(9) Uani 1 1 d . . . . .
H29A H 0.633851 0.499319 0.389114 0.066 Uiso 1 1 calc R U . . .
H29B H 0.546117 0.486207 0.448945 0.066 Uiso 1 1 calc R U . . .
C30 C 0.5258(4) 0.5850(2) 0.41414(19) 0.0598(10) Uani 1 1 d . . . . .
H30A H 0.609482 0.605789 0.435872 0.072 Uiso 1 1 calc R U . . .
H30B H 0.510527 0.606871 0.372242 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3969(5) 0.66714(19) 0.4679(2) 0.0734(14) Uani 1 1 d . . . . .
H31A H 0.392167 0.697560 0.430412 0.088 Uiso 1 1 calc R U . . .
H31B H 0.478306 0.681038 0.495752 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2692(5) 0.6749(2) 0.5015(3) 0.0874(17) Uani 1 1 d . . . . .
H32A H 0.266810 0.719987 0.523676 0.105 Uiso 1 1 calc R U . A 1
H32B H 0.259109 0.636634 0.531900 0.105 Uiso 1 1 calc R U . A 1
C33A C 0.0315(7) 0.6793(4) 0.4736(4) 0.075(2) Uani 0.706(7) 1 d D . P B 1
H33A H 0.026315 0.724930 0.494682 0.090 Uiso 0.706(7) 1 calc R U P B 1
H33B H 0.016961 0.642112 0.504455 0.090 Uiso 0.706(7) 1 calc R U P B 1
C33B C 0.0681(12) 0.6435(5) 0.4409(5) 0.036(3) Uani 0.294(7) 1 d . . P B 2
H33C H 0.057345 0.598628 0.462664 0.043 Uiso 0.294(7) 1 calc R U P B 2
H33D H 0.126754 0.636461 0.405319 0.043 Uiso 0.294(7) 1 calc R U P B 2
C34 C -0.0749(5) 0.6745(2) 0.4180(2) 0.0700(12) Uani 1 1 d . . . . .
H34A H -0.063008 0.630059 0.395689 0.084 Uiso 1 1 calc R U . B 1
H34B H -0.168843 0.675057 0.433272 0.084 Uiso 1 1 calc R U . B 1
C35 C -0.1808(5) 0.7435(3) 0.3367(2) 0.0786(13) Uani 1 1 d . . . . .
H35A H -0.256640 0.759251 0.361889 0.094 Uiso 1 1 calc R U . . .
H35B H -0.211323 0.700711 0.313931 0.094 Uiso 1 1 calc R U . . .
C36 C -0.1483(5) 0.7981(3) 0.2913(2) 0.0813(14) Uani 1 1 d . . . . .
H36A H -0.234472 0.814197 0.268103 0.098 Uiso 1 1 calc R U . . .
H36B H -0.105121 0.838342 0.314015 0.098 Uiso 1 1 calc R U . . .
C37 C 0.0074(6) 0.8211(3) 0.2123(2) 0.0788(14) Uani 1 1 d . . . . .
H37A H 0.067531 0.850922 0.240493 0.095 Uiso 1 1 calc R U . . .
H37B H -0.064439 0.851011 0.190921 0.095 Uiso 1 1 calc R U . . .
C38 C 0.0880(7) 0.7904(4) 0.1667(4) 0.114(2) Uani 1 1 d . . . . .
H38A H 0.025668 0.760262 0.139819 0.136 Uiso 1 1 calc R U . B 3
H38B H 0.118647 0.828339 0.139584 0.136 Uiso 1 1 calc R U . B 3
C39A C 0.1665(17) 0.6897(7) 0.2076(8) 0.172(6) Uani 0.706(7) 1 d . . P B 3
H39A H 0.069915 0.678686 0.192705 0.207 Uiso 0.706(7) 1 calc R U P B 3
H39B H 0.171158 0.691985 0.254051 0.207 Uiso 0.706(7) 1 calc R U P B 3
C39B C 0.173(2) 0.6683(10) 0.1376(8) 0.088(6) Uani 0.294(7) 1 d . . P B 4
H39C H 0.135239 0.633577 0.106758 0.105 Uiso 0.294(7) 1 calc R U P B 4
H39D H 0.230064 0.701904 0.115668 0.105 Uiso 0.294(7) 1 calc R U P B 4
C40 C 0.2571(9) 0.6338(4) 0.1885(4) 0.130(3) Uani 1 1 d . . . . .
O8 O 0.1866(14) 0.6801(8) 0.3245(6) 0.328(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C29 1.442(4) . ?
O2 C30 1.413(5) . ?
O2 C31 1.423(4) . ?
O3A C33A 1.411(5) . ?
O3B C33B 1.468(12) . ?
O4 C34 1.389(6) . ?
O4 C35 1.411(5) . ?
O5 C37 1.399(6) . ?
O6A C38 1.344(9) . ?
O6B C38 1.67(2) . ?
O7 C16 1.407(5) . ?
O7 C40 1.476(7) . ?
N1 N2 1.352(6) . ?
N1 C11 1.453(5) . ?
N1 C12 1.367(7) . ?
N3 N2 1.331(7) . ?
N3 C13 1.396(8) . ?
N4 N5 1.326(6) . ?
N4 C25 1.474(6) . ?
N4 C26 1.354(5) . ?
N5 N6 1.322(5) . ?
N6 C27 1.334(5) . ?
C1 C2 1.519(6) . ?
C1 C3 1.536(5) . ?
C4 C1 1.548(5) . ?
C5 C1 1.540(4) . ?
C5 C6 1.390(5) . ?
C5 C10 1.395(4) . ?
C6 C7 1.393(5) . ?
C7 C8 1.384(5) . ?
C7 C11 1.513(5) . ?
C8 O1 1.386(4) . ?
C9 C8 1.393(5) . ?
C9 C10 1.396(4) . ?
C9 C28 1.522(4) . ?
C13 C12 1.363(7) . ?
C14 C13 1.431(8) . ?
C15 C14 1.530(7) . ?
C16 C15 1.374(7) . ?
C17 C16 1.413(7) . ?
C17 C25 1.500(7) . ?
C18 C17 1.391(5) . ?
C19 C18 1.402(5) . ?
C20 C15 1.375(6) . ?
C20 C19 1.381(5) . ?
C21 C19 1.519(5) . ?
C21 C23 1.538(5) . ?
C21 C24 1.556(5) . ?
C22 C21 1.526(6) . ?
C26 C27 1.375(5) . ?
C28 C27 1.468(4) . ?
C30 C29 1.484(5) . ?
C31 C32 1.483(8) . ?
C32 O3A 1.512(6) . ?
C32 O3B 1.461(10) . ?
C33A C34 1.518(10) . ?
C33B C34 1.556(12) . ?
C36 O5 1.424(6) . ?
C36 C35 1.479(8) . ?
C37 C38 1.421(8) . ?
C39A O6A 1.351(14) . ?
C39A C40 1.465(14) . ?
C39B O6B 1.49(2) . ?
C39B C40 1.467(19) . ?

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
C8 O1 C29 113.8(2) . . ?
C30 O2 C31 112.9(3) . . ?
C33A O3A C32 106.4(6) . . ?
C32 O3B C33B 106.1(7) . . ?
C34 O4 C35 114.8(4) . . ?
C37 O5 C36 115.2(4) . . ?
C39A O6A C38 112.1(8) . . ?
C39B O6B C38 109.2(15) . . ?
C16 O7 C40 115.0(4) . . ?
N2 N1 C11 121.4(4) . . ?
N2 N1 C12 109.5(4) . . ?
C12 N1 C11 128.8(4) . . ?
N3 N2 N1 108.6(5) . . ?
N2 N3 C13 107.5(5) . . ?
N5 N4 C25 121.1(4) . . ?
N5 N4 C26 109.4(4) . . ?
C26 N4 C25 129.5(5) . . ?
N6 N5 N4 108.1(3) . . ?
N5 N6 C27 109.3(4) . . ?
C2 C1 C3 108.4(3) . . ?
C2 C1 C4 108.9(3) . . ?
C2 C1 C5 112.8(3) . . ?
C3 C1 C4 109.2(3) . . ?
C3 C1 C5 108.5(3) . . ?
C5 C1 C4 109.0(3) . . ?
C6 C5 C1 120.0(3) . . ?
C6 C5 C10 117.2(3) . . ?
C10 C5 C1 122.8(3) . . ?
C5 C6 C7 122.5(3) . . ?
C6 C7 C11 119.9(3) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C11 121.4(3) . . ?
O1 C8 C9 118.9(3) . . ?
C7 C8 O1 120.0(3) . . ?
C7 C8 C9 121.1(3) . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 C28 120.3(3) . . ?
C10 C9 C28 120.9(3) . . ?
C9 C10 C5 121.9(3) . . ?
N1 C11 C7 111.2(3) . . ?
C13 C12 N1 106.2(6) . . ?
N3 C13 C14 118.5(6) . . ?
C12 C13 N3 108.2(5) . . ?
C12 C13 C14 133.1(7) . . ?
C13 C14 C15 111.6(5) . . ?
C16 C15 C14 122.2(5) . . ?
C20 C15 C14 119.5(5) . . ?
C20 C15 C16 118.1(4) . . ?
O7 C16 C17 116.5(5) . . ?
C15 C16 O7 121.6(5) . . ?
C15 C16 C17 121.9(4) . . ?
C16 C17 C25 123.6(4) . . ?
C18 C17 C16 117.4(4) . . ?
C18 C17 C25 119.0(4) . . ?
C17 C18 C19 121.7(4) . . ?
C18 C19 C21 119.6(3) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C21 123.1(4) . . ?
C15 C20 C19 123.3(4) . . ?
C19 C21 C22 112.3(3) . . ?
C19 C21 C23 109.5(3) . . ?
C19 C21 C24 109.2(3) . . ?
C22 C21 C23 108.8(3) . . ?
C22 C21 C24 108.3(3) . . ?
C23 C21 C24 108.7(3) . . ?
N4 C25 C17 113.1(3) . . ?
N4 C26 C27 105.7(4) . . ?
N6 C27 C26 107.6(3) . . ?
N6 C27 C28 124.4(4) . . ?
C26 C27 C28 128.0(3) . . ?
C27 C28 C9 111.3(3) . . ?
O1 C29 C30 109.0(3) . . ?
O2 C30 C29 108.5(3) . . ?
O2 C31 C32 109.0(4) . . ?
O3B C32 C31 135.4(6) . . ?
C31 C32 O3A 100.9(4) . . ?
O3A C33A C34 104.7(6) . . ?
O3B C33B C34 103.3(8) . . ?
O4 C34 C33A 111.3(4) . . ?
O4 C34 C33B 111.7(5) . . ?
O4 C35 C36 109.1(4) . . ?
O5 C36 C35 109.7(4) . . ?
O5 C37 C38 112.2(5) . . ?
O6A C38 C37 120.0(7) . . ?
C37 C38 O6B 107.5(8) . . ?
O6A C39A C40 113.0(11) . . ?
C40 C39B O6B 106.7(12) . . ?
O7 C40 C39B 121.7(9) . . ?
C39A C40 O7 103.4(8) . . ?

####################################################################### 
# 
# 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_CJH-11-12
_database_code_depnum_ccdc_archive 'CCDC 1916785'
loop_
_audit_author_name
_audit_author_address
'Minjung Kang'
;Korea University
South Korea
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C42 H48 N6 O7), 3(B F4), O2, 2(O)'
_chemical_formula_sum            'C42 H48 B1.50 F6 N6 O9'
_chemical_formula_weight         911.08

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'
B B 0.0014 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.961(3)
_cell_length_b                   19.320(4)
_cell_length_c                   20.237(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.98(3)
_cell_angle_gamma                90
_cell_volume                     5055.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    113488
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.283
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60064
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         33.688
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.771
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             16244
_reflns_number_gt                8980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.3140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.104(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16244
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2805
_refine_ls_R_factor_gt           0.2412
_refine_ls_wR_factor_ref         0.6016
_refine_ls_wR_factor_gt          0.5760
_refine_ls_goodness_of_fit_ref   2.254
_refine_ls_restrained_S_all      2.254
_refine_ls_shift/su_max          1.461
_refine_ls_shift/su_mean         0.166

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
O1 O 0.4429(3) 0.70661(16) 0.3936(2) 0.0597(9) Uani 1 1 d . . . . .
N1 N 0.4254(3) 0.81328(17) 0.2763(2) 0.0491(9) Uani 1 1 d . . . . .
C1 C 0.2908(4) 0.7345(2) 0.4533(2) 0.0466(10) Uani 1 1 d . . . . .
O2 O 0.6514(4) 0.7587(4) 0.4424(4) 0.115(2) Uani 1 1 d . . . . .
N2 N 0.3498(4) 0.84463(18) 0.2411(2) 0.0617(12) Uani 1 1 d . . . . .
C2 C 0.2179(4) 0.7844(2) 0.4694(2) 0.0440(9) Uani 1 1 d . . . . .
H2 H 0.163515 0.771299 0.495889 0.053 Uiso 1 1 calc R U . . .
N3 N 0.3351(4) 0.80627(19) 0.1874(2) 0.0628(12) Uani 1 1 d . . . . .
O3 O 0.7167(7) 0.8977(5) 0.3788(5) 0.155(4) Uani 1 1 d . . . . .
C3 C 0.2231(3) 0.8525(2) 0.4475(2) 0.0422(9) Uani 1 1 d . . . . .
N4 N 0.2515(3) 0.54017(16) 0.3420(2) 0.0470(9) Uani 1 1 d . . . . .
O4 O 0.5880(9) 0.9192(6) 0.2482(6) 0.168(3) Uiso 1 1 d . . . . .
C4 C 0.3019(3) 0.86963(18) 0.4065(2) 0.0399(8) Uani 1 1 d . . . . .
H4 H 0.306002 0.915432 0.389795 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3747(3) 0.82049(19) 0.3897(2) 0.0405(8) Uani 1 1 d . . . . .
O5 O 0.6593(7) 0.7910(5) 0.1950(5) 0.155(4) Uani 1 1 d . . . . .
N5 N 0.2253(4) 0.5017(2) 0.3907(2) 0.0685(13) Uani 1 1 d . . . . .
C6 C 0.3696(3) 0.7529(2) 0.4146(2) 0.0446(9) Uani 1 1 d . . . . .
N6 N 0.2351(5) 0.5420(2) 0.4431(3) 0.0674(13) Uani 1 1 d . . . . .
O6 O 0.6131(5) 0.6473(3) 0.1906(4) 0.114(2) Uani 1 1 d . . . . .
C7 C 0.1425(4) 0.9065(2) 0.4642(3) 0.0556(12) Uani 1 1 d . . . . .
O7 O 0.4183(3) 0.59747(16) 0.2392(2) 0.0621(10) Uani 1 1 d . . . . .
C9 C 0.0531(7) 0.9008(5) 0.4119(8) 0.159(6) Uani 1 1 d . . . . .
H9A H 0.076989 0.913279 0.368568 0.239 Uiso 1 1 calc R U . . .
H9AB H -0.002435 0.932313 0.422899 0.239 Uiso 1 1 calc R U . . .
H9AC H 0.027072 0.853173 0.410435 0.239 Uiso 1 1 calc R U . . .
C8 C 0.1041(14) 0.8919(7) 0.5304(8) 0.220(11) Uani 1 1 d . . . . .
H8A H 0.028964 0.898546 0.528468 0.330 Uiso 1 1 calc R U . . .
H8AB H 0.137300 0.923470 0.563226 0.330 Uiso 1 1 calc R U . . .
H8AC H 0.120619 0.843969 0.543008 0.330 Uiso 1 1 calc R U . . .
O8 O 0.1538(3) 0.7384(2) 0.27514(19) 0.0727(12) Uani 1 1 d . . . . .
C10 C 0.1833(5) 0.9804(3) 0.4586(4) 0.0787(19) Uani 1 1 d . . . . .
H10A H 0.202986 0.988490 0.413362 0.118 Uiso 1 1 calc R U . . .
H10B H 0.243816 0.986659 0.489810 0.118 Uiso 1 1 calc R U . . .
H10C H 0.129215 1.013275 0.469006 0.118 Uiso 1 1 calc R U . . .
C11 C 0.4565(4) 0.8391(2) 0.3436(2) 0.0496(10) Uani 1 1 d . . . . .
H11A H 0.465233 0.890014 0.342509 0.060 Uiso 1 1 calc R U . . .
H11B H 0.523339 0.818228 0.359578 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4579(4) 0.7555(2) 0.2454(3) 0.0562(12) Uani 1 1 d . . . . .
H12 H 0.510782 0.724564 0.261418 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2524(8) 0.8258(3) 0.1367(3) 0.094(3) Uani 1 1 d . . . . .
H14A H 0.228946 0.784599 0.111779 0.140 Uiso 1 1 calc R U . . .
H14B H 0.279345 0.859826 0.106353 0.140 Uiso 1 1 calc R U . . .
H14C H 0.194229 0.846011 0.158445 0.140 Uiso 1 1 calc R U . . .
C13 C 0.3999(5) 0.7509(2) 0.1875(3) 0.0591(13) Uani 1 1 d . . . . .
C15 C 0.3948(5) 0.6959(3) 0.1351(3) 0.0676(15) Uani 1 1 d . . . . .
H15A H 0.462054 0.671542 0.135354 0.081 Uiso 1 1 calc R U . . .
H15B H 0.380551 0.717298 0.090933 0.081 Uiso 1 1 calc R U . . .
C16 C 0.3100(4) 0.6449(2) 0.1483(2) 0.0499(10) Uani 1 1 d . . . . .
C18 C 0.1343(4) 0.6050(2) 0.1290(2) 0.0543(11) Uani 1 1 d . . . . .
C17 C 0.2139(5) 0.6465(2) 0.1136(2) 0.0565(13) Uani 1 1 d . . . . .
H17 H 0.203309 0.677872 0.077665 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1499(4) 0.5599(2) 0.1825(2) 0.0500(10) Uani 1 1 d . . . . .
H19 H 0.094693 0.530991 0.194129 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2440(4) 0.55643(19) 0.2192(2) 0.0480(10) Uani 1 1 d . . . . .
C21 C 0.3251(4) 0.59792(18) 0.2025(2) 0.0457(10) Uani 1 1 d . . . . .
C22 C 0.0284(6) 0.6089(4) 0.0891(3) 0.0777(19) Uani 1 1 d . . . . .
C23 C -0.0144(6) 0.6815(4) 0.0940(4) 0.091(2) Uani 1 1 d . . . . .
H23A H 0.030328 0.714022 0.072265 0.136 Uiso 1 1 calc R U . . .
H23B H -0.017044 0.694263 0.140739 0.136 Uiso 1 1 calc R U . . .
H23C H -0.084298 0.683221 0.072204 0.136 Uiso 1 1 calc R U . . .
C24 C 0.0452(7) 0.5914(5) 0.0156(3) 0.099(3) Uani 1 1 d . . . . .
H24A H -0.017565 0.602709 -0.012106 0.149 Uiso 1 1 calc R U . . .
H24B H 0.060398 0.541954 0.011562 0.149 Uiso 1 1 calc R U . . .
H24C H 0.103317 0.618545 0.001022 0.149 Uiso 1 1 calc R U . . .
C25 C -0.0529(6) 0.5578(5) 0.1142(5) 0.095(2) Uani 1 1 d . . . . .
H25A H -0.118206 0.562905 0.087139 0.143 Uiso 1 1 calc R U . . .
H25B H -0.064271 0.568169 0.160537 0.143 Uiso 1 1 calc R U . . .
H25C H -0.027655 0.510265 0.110684 0.143 Uiso 1 1 calc R U . . .
C26 C 0.2586(5) 0.5065(2) 0.2769(2) 0.0629(15) Uani 1 1 d . . . . .
H26A H 0.205369 0.469783 0.271649 0.076 Uiso 1 1 calc R U . . .
H26B H 0.327183 0.484090 0.275738 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2779(4) 0.6036(2) 0.3615(2) 0.0520(11) Uani 1 1 d . . . . .
H27 H 0.302585 0.639741 0.334878 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2624(4) 0.6066(2) 0.4281(2) 0.0505(10) Uani 1 1 d . . . . .
C30 C 0.2772(5) 0.6621(2) 0.4807(3) 0.0571(12) Uani 1 1 d . . . . .
H30A H 0.338820 0.650364 0.510210 0.068 Uiso 1 1 calc R U . . .
H30B H 0.216524 0.661929 0.507785 0.068 Uiso 1 1 calc R U . . .
C31 C 0.5136(5) 0.6767(3) 0.4459(4) 0.0743(17) Uani 1 1 d . . . . .
H31A H 0.501145 0.626234 0.447969 0.089 Uiso 1 1 calc R U . . .
H31B H 0.497506 0.696800 0.489004 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6318(7) 0.6896(5) 0.4353(6) 0.113(3) Uani 1 1 d . . . . .
H32A H 0.675650 0.663057 0.468283 0.136 Uiso 1 1 calc R U . . .
H32B H 0.647738 0.674172 0.390456 0.136 Uiso 1 1 calc R U . . .
C35 C 0.7475(12) 0.9073(8) 0.3103(8) 0.135(4) Uiso 1 1 d . . . . .
C34 C 0.7071(12) 0.8324(9) 0.3776(7) 0.146(4) Uiso 1 1 d . . . . .
C33 C 0.7554(12) 0.7784(8) 0.4192(7) 0.147(4) Uiso 1 1 d . . . . .
H33A H 0.804193 0.796206 0.454984 0.177 Uiso 1 1 calc R U . . .
H33B H 0.787862 0.741355 0.393914 0.177 Uiso 1 1 calc R U . . .
C38 C 0.6710(12) 0.8596(8) 0.1631(7) 0.144(4) Uiso 1 1 d . . . . .
C37 C 0.5910(11) 0.9059(8) 0.1815(7) 0.144(4) Uiso 1 1 d . . . . .
C36 C 0.693(2) 0.9325(13) 0.2745(12) 0.205(8) Uiso 1 1 d . . . . .
C41 C 0.6037(8) 0.5837(7) 0.2239(7) 0.138(4) Uani 1 1 d . . . . .
H41A H 0.616874 0.590925 0.272198 0.166 Uiso 1 1 calc R U . . .
H41B H 0.656017 0.550753 0.209311 0.166 Uiso 1 1 calc R U . . .
C40 C 0.7209(13) 0.6723(9) 0.2086(8) 0.156(5) Uiso 1 1 d . . . . .
C39 C 0.7181(11) 0.7386(8) 0.1678(7) 0.142(4) Uiso 1 1 d . . . . .
C42 C 0.4945(6) 0.5532(4) 0.2094(6) 0.117(4) Uani 1 1 d . . . . .
H42A H 0.478395 0.550282 0.160910 0.140 Uiso 1 1 calc R U . . .
H42B H 0.491735 0.505846 0.227926 0.140 Uiso 1 1 calc R U . . .
C29 C 0.2098(10) 0.5157(4) 0.5069(4) 0.128(4) Uani 1 1 d . . . . .
H29A H 0.179576 0.469400 0.501370 0.192 Uiso 1 1 calc R U . . .
H29B H 0.159947 0.546731 0.525911 0.192 Uiso 1 1 calc R U . . .
H29C H 0.272777 0.513185 0.536505 0.192 Uiso 1 1 calc R U . . .
O9A O 0.9705(7) 0.6564(6) 0.2874(4) 0.069(3) Uani 0.5 1 d . . P . .
O9B O 1.0000(9) 0.6151(9) 0.3035(6) 0.096(4) Uani 0.5 1 d . . P . .
B2 B 0.9714(11) 0.9125(10) 0.1505(10) 0.086(5) Uani 0.5 1 d . . P . .
F7 F 1.0486(8) 0.9555(13) 0.1362(9) 0.247(14) Uani 0.5 1 d . . P . .
F6 F 1.0060(15) 0.9007(7) 0.2126(8) 0.166(6) Uani 0.5 1 d . . P . .
F5 F 0.9518(10) 0.8673(8) 0.1094(6) 0.153(5) Uani 0.5 1 d . . P . .
F8 F 0.8837(8) 0.9535(6) 0.1578(8) 0.138(5) Uani 0.5 1 d . . P . .
B1 B 0.9685(9) 0.6699(10) 0.4994(7) 0.130(5) Uani 1 1 d . . . . .
F2 F 1.0368(8) 0.6939(5) 0.5594(4) 0.181(3) Uani 1 1 d . . . . .
F3 F 1.0380(7) 0.6172(7) 0.4823(6) 0.232(6) Uani 1 1 d . . . . .
F4 F 0.8885(9) 0.6462(6) 0.5177(7) 0.229(5) Uani 1 1 d . . . . .
F1 F 0.9701(13) 0.7283(6) 0.4788(8) 0.271(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.393(5) . ?
O1 C31 1.469(8) . ?
N1 N2 1.318(6) . ?
N1 C12 1.359(5) . ?
N1 C11 1.481(6) . ?
C1 C6 1.376(7) . ?
C1 C2 1.403(6) . ?
C1 C30 1.520(6) . ?
O2 C32 1.364(12) . ?
O2 C33 1.506(16) . ?
N2 N3 1.318(6) . ?
C2 C3 1.391(6) . ?
N3 C13 1.359(7) . ?
N3 C14 1.481(9) . ?
O3 C34 1.268(18) . ?
O3 C35 1.480(17) . ?
C3 C4 1.400(6) . ?
C3 C7 1.531(6) . ?
N4 N5 1.297(6) . ?
N4 C27 1.325(5) . ?
N4 C26 1.479(7) . ?
O4 C37 1.377(17) . ?
O4 C36 1.45(3) . ?
C4 C5 1.396(5) . ?
C5 C6 1.403(6) . ?
C5 C11 1.504(6) . ?
O5 C39 1.403(17) . ?
O5 C38 1.487(17) . ?
N5 N6 1.315(7) . ?
N6 C28 1.339(6) . ?
N6 C29 1.445(9) . ?
O6 C41 1.410(14) . ?
O6 C40 1.498(18) . ?
C7 C8 1.487(11) . ?
C7 C9 1.519(11) . ?
C7 C10 1.529(8) . ?
O7 C21 1.373(6) . ?
O7 C42 1.469(8) . ?
C12 C13 1.351(9) . ?
C13 C15 1.499(7) . ?
C15 C16 1.515(7) . ?
C16 C17 1.386(8) . ?
C16 C21 1.426(6) . ?
C18 C19 1.393(7) . ?
C18 C17 1.360(8) . ?
C18 C22 1.545(8) . ?
C19 C20 1.385(6) . ?
C20 C21 1.383(7) . ?
C20 C26 1.516(6) . ?
C22 C23 1.515(10) . ?
C22 C24 1.556(9) . ?
C22 C25 1.554(12) . ?
C27 C28 1.378(7) . ?
C28 C30 1.513(7) . ?
C31 C32 1.582(12) . ?
C35 C36 1.09(2) . ?
C34 C33 1.46(2) . ?
C38 C37 1.44(2) . ?
C41 C42 1.543(16) . ?
C40 C39 1.52(2) . ?
O9A O9B 0.934(15) . ?
B2 F5 1.221(18) . ?
B2 F6 1.32(2) . ?
B2 F8 1.401(19) . ?
B2 F7 1.35(3) . ?
B1 F1 1.203(18) . ?
B1 F4 1.214(15) . ?
B1 F3 1.419(18) . ?
B1 F2 1.525(19) . ?

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
C6 O1 C31 115.9(4) . . ?
N2 N1 C12 111.8(4) . . ?
N2 N1 C11 119.1(4) . . ?
C12 N1 C11 128.8(5) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 C30 123.6(4) . . ?
C2 C1 C30 116.8(4) . . ?
C32 O2 C33 112.2(8) . . ?
N1 N2 N3 104.2(4) . . ?
C3 C2 C1 121.8(4) . . ?
N2 N3 C13 112.8(5) . . ?
N2 N3 C14 118.9(5) . . ?
C13 N3 C14 128.2(4) . . ?
C34 O3 C35 98.0(11) . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C7 120.5(4) . . ?
C2 C3 C7 121.7(4) . . ?
N5 N4 C27 112.4(4) . . ?
N5 N4 C26 117.4(3) . . ?
C27 N4 C26 129.9(4) . . ?
C37 O4 C36 107.7(14) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 C11 120.3(4) . . ?
C6 C5 C11 119.9(4) . . ?
C39 O5 C38 113.5(9) . . ?
N4 N5 N6 104.9(4) . . ?
C1 C6 O1 123.9(4) . . ?
C1 C6 C5 119.9(4) . . ?
O1 C6 C5 116.0(4) . . ?
N5 N6 C28 112.4(5) . . ?
N5 N6 C29 119.8(5) . . ?
C28 N6 C29 127.6(5) . . ?
C41 O6 C40 105.9(10) . . ?
C8 C7 C9 109.1(11) . . ?
C8 C7 C10 112.6(8) . . ?
C9 C7 C10 105.5(6) . . ?
C8 C7 C3 110.3(5) . . ?
C9 C7 C3 107.2(5) . . ?
C10 C7 C3 112.0(4) . . ?
C21 O7 C42 111.8(5) . . ?
N1 C11 C5 109.4(3) . . ?
C13 C12 N1 106.3(5) . . ?
C12 C13 N3 104.8(4) . . ?
C12 C13 C15 130.9(5) . . ?
N3 C13 C15 124.1(6) . . ?
C13 C15 C16 109.5(4) . . ?
C17 C16 C21 118.3(4) . . ?
C17 C16 C15 122.2(5) . . ?
C21 C16 C15 119.2(5) . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 C22 120.8(5) . . ?
C17 C18 C22 120.9(5) . . ?
C16 C17 C18 122.7(4) . . ?
C18 C19 C20 121.4(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 C26 120.0(4) . . ?
C19 C20 C26 120.1(4) . . ?
O7 C21 C20 121.2(4) . . ?
O7 C21 C16 119.3(4) . . ?
C20 C21 C16 119.4(4) . . ?
C23 C22 C18 109.1(5) . . ?
C23 C22 C24 109.8(6) . . ?
C18 C22 C24 108.1(6) . . ?
C23 C22 C25 107.8(7) . . ?
C18 C22 C25 113.4(5) . . ?
C24 C22 C25 108.5(6) . . ?
N4 C26 C20 113.2(3) . . ?
N4 C27 C28 106.1(4) . . ?
N6 C28 C27 104.0(4) . . ?
N6 C28 C30 121.6(4) . . ?
C27 C28 C30 134.3(4) . . ?
C28 C30 C1 114.1(4) . . ?
O1 C31 C32 113.6(7) . . ?
O2 C32 C31 108.3(6) . . ?
C36 C35 O3 118.2(18) . . ?
O3 C34 C33 131.7(15) . . ?
C34 C33 O2 90.2(11) . . ?
C37 C38 O5 110.1(12) . . ?
O4 C37 C38 116.1(13) . . ?
C35 C36 O4 136(2) . . ?
O6 C41 C42 110.5(8) . . ?
C39 C40 O6 98.8(12) . . ?
O5 C39 C40 112.8(12) . . ?
O7 C42 C41 109.5(6) . . ?
F5 B2 F6 124(2) . . ?
F5 B2 F8 110.2(13) . . ?
F6 B2 F8 102.8(16) . . ?
F5 B2 F7 114.6(17) . . ?
F6 B2 F7 95.9(14) . . ?
F8 B2 F7 107.1(17) . . ?
F1 B1 F4 119.7(15) . . ?
F1 B1 F3 124.2(14) . . ?
F4 B1 F3 111.9(17) . . ?
F1 B1 F2 88.1(15) . . ?
F4 B1 F2 109.5(11) . . ?
F3 B1 F2 93.9(9) . . ?

_refine_diff_density_max         2.404
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.272

