# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1007
_database_code_depnum_ccdc_archive 'CCDC 1862493'
loop_
_audit_author_name
_audit_author_address
5a
;guizhou university
China
;
_audit_update_record             
;
2018-08-17 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 N4 O9'
_chemical_formula_sum            'C43 H36 N4 O9'
_chemical_formula_weight         752.76
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.41181(11)
_cell_length_b                   27.64710(16)
_cell_length_c                   17.61491(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8479.58(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46989
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3980
_cell_measurement_theta_min      2.9670
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.539
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.11 -37.00-120.00   99
  2  ω      1.00  82.00   1.00    1.00    --   41.11 -99.00  90.00   81
  3  ω     23.00  97.00   1.00    1.00    --   41.11-125.00  90.00   74
  4  ω      1.00  82.00   1.00    1.00    --   41.11 -99.00 -90.00   81
  5  ω     24.00 109.00   1.00    4.00    --  106.95 -94.00 150.00   85
  6  ω     35.00 136.00   1.00    4.00    --  106.95 -61.00-150.00  101
  7  ω     24.00 109.00   1.00    4.00    --  106.95 -94.00 120.00   85
  8  ω     94.00 178.00   1.00    4.00    --  106.95 125.00 120.00   84
  9  ω     78.00 178.00   1.00    4.00    --  106.95  61.00   0.00  100
 10  ω     79.00 178.00   1.00    4.00    --  106.95  30.00-120.00   99
 11  ω     34.00 121.00   1.00    4.00    --  106.95-125.00 120.00   87
 12  ω   -117.00  -9.00   1.00    1.00    --  -41.11 -77.00-150.00  108
 13  ω   -113.00 -13.00   1.00    1.00    --  -41.11 -57.00   0.00  100
 14  ω   -114.00 -11.00   1.00    1.00    --  -41.11 -65.00 118.00  103
 15  ω     79.00 178.00   1.00    4.00    --  106.95  30.00-180.00   99
 16  ω     78.00 178.00   1.00    4.00    --  106.95  61.00 -60.00  100
 17  ω     78.00 178.00   1.00    4.00    --  106.95  59.00 103.00  100
 18  ω     78.00 178.00   1.00    4.00    --  106.95  61.00  30.00  100
 19  ω     77.00 178.00   1.00    4.00    --  106.95  65.00-105.00  101
 20  ω     79.00 178.00   1.00    4.00    --  106.95  30.00  90.00   99
 21  ω    -65.00  33.00   1.00    1.00    --  -41.11  37.00-150.00   98
 22  ω      9.00 117.00   1.00    1.00    --   41.11  77.00  30.00  108
 23  ω      9.00 117.00   1.00    1.00    --   41.11  77.00 120.00  108
 24  ω     78.00 178.00   1.00    4.00    --  106.95  61.00 120.00  100
 25  ω     78.00 178.00   1.00    4.00    --  106.95  61.00-180.00  100
 26  ω     24.00  71.00   1.00    4.00    --  106.95 -94.00-150.00   47
 27  ω     78.00 178.00   1.00    4.00    --  106.95  61.00 -30.00  100
;
_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      -0.0660979000
_diffrn_orient_matrix_UB_12      0.0175083000
_diffrn_orient_matrix_UB_13      -0.0511986000
_diffrn_orient_matrix_UB_21      -0.0073831000
_diffrn_orient_matrix_UB_22      -0.0511900000
_diffrn_orient_matrix_UB_23      -0.0338001000
_diffrn_orient_matrix_UB_31      -0.0583498000
_diffrn_orient_matrix_UB_32      -0.0134244000
_diffrn_orient_matrix_UB_33      0.0622898000
_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         0.832
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8396
_reflns_number_total             8531
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 3773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.062
_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)+(0.0609P)²+1.6420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C36, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C36 \\sim C37: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C30(H30), C2(H2), C20(H20), C19(H19), C5(H5), C3(H3), C31(H31),
 C29(H29), C17(H17), C34(H34), C4(H4), C18(H18), C37(H37), C38(H38), C35(H35),
 C36(H36)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.79704(7) 0.63760(5) 0.25274(7) 0.0324(3) Uani 1 1 d . . . . .
O8 O 0.79650(7) 0.75252(5) 0.30452(7) 0.0339(3) Uani 1 1 d . . . . .
O9 O 0.62385(7) 0.75389(5) 0.27766(7) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.66043(7) 0.59906(5) 0.44108(8) 0.0353(3) Uani 1 1 d . . . . .
O2 O 0.59123(9) 0.56599(5) 0.56105(8) 0.0410(3) Uani 1 1 d . . . . .
O4 O 0.59278(9) 0.58898(6) 0.16498(8) 0.0456(3) Uani 1 1 d . . . . .
O1 O 0.47524(10) 0.59689(7) 0.59077(10) 0.0557(4) Uani 1 1 d . . . . .
N2 N 0.62992(9) 0.78510(6) 0.39856(9) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.53998(9) 0.62323(6) 0.48589(9) 0.0336(3) Uani 1 1 d . . . . .
O6 O 0.86223(10) 0.65329(7) 0.46641(11) 0.0617(5) Uani 1 1 d . . . . .
N00B N 0.86693(9) 0.77878(6) 0.30357(10) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.90608(10) 0.68040(8) 0.43298(11) 0.0490(5) Uani 1 1 d . . . . .
C27 C 0.65086(9) 0.76882(7) 0.47100(10) 0.0304(3) Uani 1 1 d . . . . .
C7 C 0.60496(10) 0.62503(6) 0.43820(10) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.87486(10) 0.71482(7) 0.38088(10) 0.0328(4) Uani 1 1 d . . . . .
C23 C 0.91326(10) 0.75554(7) 0.34868(10) 0.0334(4) Uani 1 1 d . . . . .
C21 C 0.80231(10) 0.71475(6) 0.35101(9) 0.0288(3) Uani 1 1 d . . . . .
C16 C 0.79625(11) 0.61229(6) 0.18593(10) 0.0322(3) Uani 1 1 d . . . . .
C26 C 0.67241(9) 0.72043(6) 0.46757(10) 0.0287(3) Uani 1 1 d . . . . .
C25 C 0.63728(9) 0.74968(7) 0.34543(10) 0.0303(3) Uani 1 1 d . . . . .
O7 O 0.97564(10) 0.67971(9) 0.44078(15) 0.0825(7) Uani 1 1 d . . . . .
C8 C 0.59269(10) 0.66597(7) 0.38045(10) 0.0296(3) Uani 1 1 d . . . . .
C1 C 0.51521(10) 0.68618(7) 0.40426(10) 0.0326(4) Uani 1 1 d . . . . .
C28 C 0.65269(10) 0.79493(7) 0.53781(11) 0.0339(4) Uani 1 1 d . . . . .
H28 H 0.639016 0.827442 0.539102 0.041 Uiso 1 1 calc R . . . .
C10 C 0.73632(9) 0.68017(6) 0.35319(9) 0.0277(3) Uani 1 1 d . . . . .
H10 H 0.751140 0.653260 0.386305 0.033 Uiso 1 1 calc R . . . .
C14 C 0.65389(11) 0.60187(7) 0.19158(11) 0.0351(4) Uani 1 1 d . . . . .
C30 C 0.69801(10) 0.72257(7) 0.60091(10) 0.0336(4) Uani 1 1 d . . . . .
H30 H 0.713596 0.707232 0.645299 0.040 Uiso 1 1 calc R . . . .
C2 C 0.47090(10) 0.72197(8) 0.37091(11) 0.0354(4) Uani 1 1 d . . . . .
H2 H 0.489809 0.739793 0.330216 0.043 Uiso 1 1 calc R . . . .
C13 C 0.58613(10) 0.64363(7) 0.30014(10) 0.0322(4) Uani 1 1 d . . . . .
H13A H 0.547062 0.618617 0.300863 0.039 Uiso 1 1 calc R . . . .
H13B H 0.569554 0.668480 0.264895 0.039 Uiso 1 1 calc R . . . .
C9 C 0.66162(9) 0.70257(6) 0.38645(9) 0.0276(3) Uani 1 1 d . . . . .
C39 C 0.53128(12) 0.59401(8) 0.55157(11) 0.0391(4) Uani 1 1 d . . . . .
C20 C 0.73210(14) 0.57340(7) 0.08103(11) 0.0410(4) Uani 1 1 d . . . . .
H20 H 0.687164 0.563831 0.056767 0.049 Uiso 1 1 calc R . . . .
C11 C 0.72458(10) 0.65935(6) 0.27273(9) 0.0287(3) Uani 1 1 d . . . . .
H11 H 0.712512 0.685539 0.237182 0.034 Uiso 1 1 calc R . . . .
C15 C 0.72771(12) 0.59670(6) 0.15162(11) 0.0353(4) Uani 1 1 d . . . . .
C19 C 0.80194(15) 0.56448(7) 0.04710(12) 0.0458(5) Uani 1 1 d . . . . .
H19 H 0.803977 0.549519 -0.000145 0.055 Uiso 1 1 calc R . . . .
C5 C 0.41236(11) 0.66692(8) 0.49213(11) 0.0394(4) Uani 1 1 d . . . . .
H5 H 0.392711 0.648277 0.531544 0.047 Uiso 1 1 calc R . . . .
C3 C 0.39763(11) 0.73083(8) 0.39929(11) 0.0398(4) Uani 1 1 d . . . . .
H3 H 0.367548 0.755060 0.377919 0.048 Uiso 1 1 calc R . . . .
C31 C 0.69722(10) 0.69701(7) 0.53284(10) 0.0313(3) Uani 1 1 d . . . . .
H31 H 0.712984 0.664884 0.531110 0.038 Uiso 1 1 calc R . . . .
C12 C 0.66084(10) 0.62197(6) 0.27182(10) 0.0309(3) Uani 1 1 d . . . . .
H12 H 0.675326 0.595448 0.305844 0.037 Uiso 1 1 calc R . . . .
C29 C 0.67581(10) 0.77065(7) 0.60313(10) 0.0347(4) Uani 1 1 d . . . . .
H29 H 0.676368 0.787043 0.649223 0.042 Uiso 1 1 calc R . . . .
C17 C 0.86722(12) 0.60225(7) 0.15263(12) 0.0387(4) Uani 1 1 d . . . . .
H17 H 0.912490 0.611760 0.176338 0.046 Uiso 1 1 calc R . . . .
C34 C 0.73238(13) 0.86574(7) 0.37273(11) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.751847 0.835074 0.382712 0.048 Uiso 1 1 calc R . . . .
C6 C 0.48566(10) 0.65899(7) 0.46410(10) 0.0340(4) Uani 1 1 d . . . . .
C4 C 0.36926(11) 0.70366(9) 0.45933(12) 0.0421(4) Uani 1 1 d . . . . .
H4 H 0.320380 0.710202 0.477979 0.051 Uiso 1 1 calc R . . . .
C33 C 0.65364(13) 0.87274(7) 0.37051(11) 0.0417(5) Uani 1 1 d . . . . .
C18 C 0.86948(14) 0.57793(7) 0.08379(12) 0.0440(5) Uani 1 1 d . . . . .
H18 H 0.916642 0.570530 0.061894 0.053 Uiso 1 1 calc R . . . .
C24 C 0.99394(11) 0.77274(9) 0.35819(13) 0.0446(5) Uani 1 1 d . . . . .
H24A H 1.028163 0.751313 0.331831 0.067 Uiso 1 1 calc GR . . . .
H24B H 1.006830 0.773203 0.411174 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.998729 0.804771 0.337680 0.067 Uiso 1 1 calc GR . . . .
C32 C 0.59634(12) 0.83216(8) 0.38236(12) 0.0426(5) Uani 1 1 d . . . . .
H32A H 0.562703 0.840904 0.424054 0.051 Uiso 1 1 calc R . . . .
H32B H 0.564886 0.829375 0.337123 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6762(2) 0.95692(8) 0.34197(15) 0.0655(7) Uani 1 1 d . U . . .
H37 H 0.656950 0.987516 0.330982 0.079 Uiso 1 1 calc R . . . .
C38 C 0.62626(17) 0.91928(9) 0.35538(13) 0.0572(7) Uani 1 1 d . . . . .
H38 H 0.573602 0.924888 0.354363 0.069 Uiso 1 1 calc R . . . .
C35 C 0.78277(16) 0.90404(8) 0.36020(13) 0.0499(5) Uani 1 1 d . . . . .
H35 H 0.835503 0.898859 0.362282 0.060 Uiso 1 1 calc R . . . .
C40 C 0.59937(16) 0.53746(8) 0.63242(12) 0.0494(5) Uani 1 1 d . . . . .
C41 C 0.5989(2) 0.57221(10) 0.69951(14) 0.0661(7) Uani 1 1 d . . . . .
H41A H 0.638217 0.596163 0.692613 0.099 Uiso 1 1 calc GR . . . .
H41B H 0.608483 0.554574 0.745488 0.099 Uiso 1 1 calc GR . . . .
H41C H 0.549753 0.587800 0.702701 0.099 Uiso 1 1 calc GR . . . .
C36 C 0.7547(2) 0.94955(8) 0.34474(14) 0.0616(7) Uani 1 1 d . U . . .
H36 H 0.788323 0.975132 0.336219 0.074 Uiso 1 1 calc R . . . .
C43 C 0.67684(17) 0.51423(10) 0.62126(17) 0.0619(7) Uani 1 1 d . . . . .
H43A H 0.674512 0.492187 0.579212 0.093 Uiso 1 1 calc GR . . . .
H43B H 0.690944 0.496920 0.666399 0.093 Uiso 1 1 calc GR . . . .
H43C H 0.714432 0.538788 0.611053 0.093 Uiso 1 1 calc GR . . . .
C42 C 0.53677(18) 0.49928(9) 0.63620(15) 0.0596(6) Uani 1 1 d . . . . .
H42A H 0.487530 0.514777 0.639352 0.089 Uiso 1 1 calc GR . . . .
H42B H 0.544456 0.479398 0.680226 0.089 Uiso 1 1 calc GR . . . .
H42C H 0.538749 0.479541 0.591409 0.089 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
O5 C16 1.369(2) . ?
O5 C11 1.441(2) . ?
O8 N00B 1.425(2) . ?
O8 C21 1.331(2) . ?
O9 C25 1.222(2) . ?
O3 C7 1.205(2) . ?
O2 C39 1.310(3) . ?
O2 C40 1.491(2) . ?
O4 C14 1.216(2) . ?
O1 C39 1.198(3) . ?
N2 C27 1.401(2) . ?
N2 C25 1.361(2) . ?
N2 C32 1.455(2) . ?
N1 C7 1.410(2) . ?
N1 C39 1.419(2) . ?
N1 C6 1.421(2) . ?
O6 N3 1.221(3) . ?
N00B C23 1.302(3) . ?
N3 C22 1.429(3) . ?
N3 O7 1.219(2) . ?
C27 C26 1.391(3) . ?
C27 C28 1.381(3) . ?
C7 C8 1.537(2) . ?
C22 C23 1.427(3) . ?
C22 C21 1.368(2) . ?
C23 C24 1.492(3) . ?
C21 C10 1.495(2) . ?
C16 C15 1.406(3) . ?
C16 C17 1.396(3) . ?
C26 C9 1.524(2) . ?
C26 C31 1.388(2) . ?
C25 C9 1.549(2) . ?
C8 C1 1.519(2) . ?
C8 C13 1.548(2) . ?
C8 C9 1.573(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.393(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(3) . ?
C10 H10 0.9800 . ?
C10 C9 1.555(2) . ?
C10 C11 1.543(2) . ?
C14 C15 1.472(3) . ?
C14 C12 1.523(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(2) . ?
C30 C29 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.517(2) . ?
C20 H20 0.9300 . ?
C20 C15 1.402(3) . ?
C20 C19 1.377(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.517(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C5 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C31 H31 0.9300 . ?
C12 H12 0.9800 . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.385(3) . ?
C34 C35 1.393(3) . ?
C4 H4 0.9300 . ?
C33 C32 1.516(3) . ?
C33 C38 1.398(3) . ?
C18 H18 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C38 1.376(4) . ?
C37 C36 1.384(5) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.377(3) . ?
C40 C41 1.523(3) . ?
C40 C43 1.507(4) . ?
C40 C42 1.519(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C36 H36 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C16 O5 C11 114.48(13) . . ?
C21 O8 N00B 109.96(13) . . ?
C39 O2 C40 119.73(17) . . ?
C27 N2 C32 124.78(16) . . ?
C25 N2 C27 111.76(15) . . ?
C25 N2 C32 123.14(16) . . ?
C7 N1 C39 126.25(16) . . ?
C7 N1 C6 110.40(15) . . ?
C39 N1 C6 123.05(16) . . ?
C23 N00B O8 105.95(15) . . ?
O6 N3 C22 118.71(17) . . ?
O7 N3 O6 123.9(2) . . ?
O7 N3 C22 117.43(19) . . ?
C26 C27 N2 109.85(16) . . ?
C28 C27 N2 127.89(17) . . ?
C28 C27 C26 122.25(17) . . ?
O3 C7 N1 126.67(17) . . ?
O3 C7 C8 125.34(16) . . ?
N1 C7 C8 107.99(15) . . ?
C23 C22 N3 127.03(17) . . ?
C21 C22 N3 126.65(18) . . ?
C21 C22 C23 106.31(17) . . ?
N00B C23 C22 109.97(16) . . ?
N00B C23 C24 119.64(19) . . ?
C22 C23 C24 130.37(18) . . ?
O8 C21 C22 107.80(16) . . ?
O8 C21 C10 117.33(14) . . ?
C22 C21 C10 134.46(17) . . ?
O5 C16 C15 122.34(16) . . ?
O5 C16 C17 117.00(17) . . ?
C17 C16 C15 120.66(17) . . ?
C27 C26 C9 108.62(15) . . ?
C31 C26 C27 119.78(17) . . ?
C31 C26 C9 131.59(16) . . ?
O9 C25 N2 125.82(17) . . ?
O9 C25 C9 126.03(17) . . ?
N2 C25 C9 108.08(14) . . ?
C7 C8 C13 108.75(14) . . ?
C7 C8 C9 108.85(13) . . ?
C1 C8 C7 102.22(14) . . ?
C1 C8 C13 109.48(13) . . ?
C1 C8 C9 114.97(15) . . ?
C13 C8 C9 111.99(14) . . ?
C2 C1 C8 129.80(17) . . ?
C2 C1 C6 120.04(17) . . ?
C6 C1 C8 109.77(16) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.32(17) . . ?
C29 C28 H28 121.3 . . ?
C21 C10 H10 107.4 . . ?
C21 C10 C9 113.45(14) . . ?
C21 C10 C11 108.46(13) . . ?
C9 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C9 112.56(13) . . ?
O4 C14 C15 123.44(18) . . ?
O4 C14 C12 122.26(18) . . ?
C15 C14 C12 114.18(15) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.59(17) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.93(18) . . ?
C3 C2 H2 120.5 . . ?
C8 C13 H13A 108.9 . . ?
C8 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 C8 113.26(14) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C26 C9 C25 101.46(14) . . ?
C26 C9 C8 111.44(13) . . ?
C26 C9 C10 112.29(13) . . ?
C25 C9 C8 107.51(13) . . ?
C25 C9 C10 112.84(14) . . ?
C10 C9 C8 110.89(14) . . ?
O2 C39 N1 110.82(17) . . ?
O1 C39 O2 127.93(19) . . ?
O1 C39 N1 121.25(19) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
O5 C11 C10 105.31(13) . . ?
O5 C11 H11 109.9 . . ?
O5 C11 C12 110.70(14) . . ?
C10 C11 H11 109.9 . . ?
C12 C11 C10 111.15(13) . . ?
C12 C11 H11 109.9 . . ?
C16 C15 C14 120.39(16) . . ?
C20 C15 C16 118.42(19) . . ?
C20 C15 C14 121.07(18) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.76(18) . . ?
C18 C19 H19 120.1 . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.72(19) . . ?
C4 C5 H5 121.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.31(19) . . ?
C4 C3 H3 119.8 . . ?
C26 C31 C30 118.65(17) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C14 C12 H12 108.4 . . ?
C13 C12 C14 112.40(14) . . ?
C13 C12 H12 108.4 . . ?
C11 C12 C14 108.45(14) . . ?
C11 C12 C13 110.80(15) . . ?
C11 C12 H12 108.4 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.37(17) . . ?
C30 C29 H29 119.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.28(19) . . ?
C18 C17 H17 120.4 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C1 C6 N1 109.52(16) . . ?
C5 C6 N1 128.81(18) . . ?
C5 C6 C1 121.62(18) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.35(18) . . ?
C3 C4 H4 119.3 . . ?
C34 C33 C32 122.97(17) . . ?
C34 C33 C38 118.1(2) . . ?
C38 C33 C32 118.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C32 C33 115.12(17) . . ?
N2 C32 H32A 108.5 . . ?
N2 C32 H32B 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
O2 C40 C41 108.66(18) . . ?
O2 C40 C43 101.57(19) . . ?
O2 C40 C42 109.66(19) . . ?
C43 C40 C41 112.0(2) . . ?
C43 C40 C42 110.6(2) . . ?
C42 C40 C41 113.6(2) . . ?
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 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.3 . . ?
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 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C16 C15 C14 -7.7(3) . . . . ?
O5 C16 C15 C20 176.43(16) . . . . ?
O5 C16 C17 C18 -178.15(17) . . . . ?
O5 C11 C12 C14 -61.66(17) . . . . ?
O5 C11 C12 C13 174.53(13) . . . . ?
O8 N00B C23 C22 -1.1(2) . . . . ?
O8 N00B C23 C24 177.64(16) . . . . ?
O8 C21 C10 C9 -66.35(19) . . . . ?
O8 C21 C10 C11 59.50(18) . . . . ?
O9 C25 C9 C26 178.04(17) . . . . ?
O9 C25 C9 C8 -64.9(2) . . . . ?
O9 C25 C9 C10 57.7(2) . . . . ?
O3 C7 C8 C1 -179.25(17) . . . . ?
O3 C7 C8 C13 65.0(2) . . . . ?
O3 C7 C8 C9 -57.2(2) . . . . ?
O4 C14 C15 C16 -179.83(19) . . . . ?
O4 C14 C15 C20 -4.0(3) . . . . ?
O4 C14 C12 C13 -24.5(3) . . . . ?
O4 C14 C12 C11 -147.31(18) . . . . ?
N2 C27 C26 C9 -2.55(19) . . . . ?
N2 C27 C26 C31 178.49(15) . . . . ?
N2 C27 C28 C29 -179.87(17) . . . . ?
N2 C25 C9 C26 -4.77(17) . . . . ?
N2 C25 C9 C8 112.30(15) . . . . ?
N2 C25 C9 C10 -125.12(15) . . . . ?
N1 C7 C8 C1 1.33(17) . . . . ?
N1 C7 C8 C13 -114.38(15) . . . . ?
N1 C7 C8 C9 123.36(15) . . . . ?
O6 N3 C22 C23 166.0(2) . . . . ?
O6 N3 C22 C21 -15.1(3) . . . . ?
N00B O8 C21 C22 -0.34(18) . . . . ?
N00B O8 C21 C10 -174.02(14) . . . . ?
N3 C22 C23 N00B 179.95(19) . . . . ?
N3 C22 C23 C24 1.4(3) . . . . ?
N3 C22 C21 O8 -179.36(18) . . . . ?
N3 C22 C21 C10 -7.2(3) . . . . ?
C27 N2 C25 O9 -179.17(17) . . . . ?
C27 N2 C25 C9 3.63(19) . . . . ?
C27 N2 C32 C33 86.1(2) . . . . ?
C27 C26 C9 C25 4.35(17) . . . . ?
C27 C26 C9 C8 -109.81(15) . . . . ?
C27 C26 C9 C10 125.09(15) . . . . ?
C27 C26 C31 C30 1.6(3) . . . . ?
C27 C28 C29 C30 1.6(3) . . . . ?
C7 N1 C39 O2 -3.4(3) . . . . ?
C7 N1 C39 O1 176.0(2) . . . . ?
C7 N1 C6 C1 -2.6(2) . . . . ?
C7 N1 C6 C5 174.60(18) . . . . ?
C7 C8 C1 C2 -175.63(18) . . . . ?
C7 C8 C1 C6 -2.92(18) . . . . ?
C7 C8 C13 C12 -68.48(19) . . . . ?
C7 C8 C9 C26 -54.02(18) . . . . ?
C7 C8 C9 C25 -164.37(14) . . . . ?
C7 C8 C9 C10 71.85(17) . . . . ?
C22 C21 C10 C9 122.1(2) . . . . ?
C22 C21 C10 C11 -112.1(2) . . . . ?
C23 C22 C21 O8 -0.30(19) . . . . ?
C23 C22 C21 C10 171.83(17) . . . . ?
C21 O8 N00B C23 0.90(19) . . . . ?
C21 C22 C23 N00B 0.9(2) . . . . ?
C21 C22 C23 C24 -177.63(19) . . . . ?
C21 C10 C9 C26 -59.66(18) . . . . ?
C21 C10 C9 C25 54.27(18) . . . . ?
C21 C10 C9 C8 174.94(13) . . . . ?
C21 C10 C11 O5 57.18(16) . . . . ?
C21 C10 C11 C12 177.12(14) . . . . ?
C16 O5 C11 C10 173.32(13) . . . . ?
C16 O5 C11 C12 53.09(18) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C26 C27 C28 C29 -1.2(3) . . . . ?
C25 N2 C27 C26 -0.7(2) . . . . ?
C25 N2 C27 C28 178.06(17) . . . . ?
C25 N2 C32 C33 -100.9(2) . . . . ?
O7 N3 C22 C23 -14.6(4) . . . . ?
O7 N3 C22 C21 164.3(2) . . . . ?
C8 C1 C2 C3 173.49(18) . . . . ?
C8 C1 C6 N1 3.5(2) . . . . ?
C8 C1 C6 C5 -173.96(17) . . . . ?
C8 C13 C12 C14 -177.87(15) . . . . ?
C8 C13 C12 C11 -56.35(19) . . . . ?
C1 C8 C13 C12 -179.40(15) . . . . ?
C1 C8 C9 C26 59.91(18) . . . . ?
C1 C8 C9 C25 -50.44(18) . . . . ?
C1 C8 C9 C10 -174.22(14) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C28 C27 C26 C9 178.57(16) . . . . ?
C28 C27 C26 C31 -0.4(3) . . . . ?
C10 C11 C12 C14 -178.33(14) . . . . ?
C10 C11 C12 C13 57.85(18) . . . . ?
C2 C1 C6 N1 177.02(16) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C13 C8 C1 C2 -60.4(2) . . . . ?
C13 C8 C1 C6 112.26(16) . . . . ?
C13 C8 C9 C26 -174.30(14) . . . . ?
C13 C8 C9 C25 75.35(18) . . . . ?
C13 C8 C9 C10 -48.43(18) . . . . ?
C9 C26 C31 C30 -177.11(16) . . . . ?
C9 C8 C1 C2 66.6(2) . . . . ?
C9 C8 C1 C6 -120.67(16) . . . . ?
C9 C8 C13 C12 51.9(2) . . . . ?
C9 C10 C11 O5 -176.45(13) . . . . ?
C9 C10 C11 C12 -56.52(18) . . . . ?
C39 O2 C40 C41 -57.9(3) . . . . ?
C39 O2 C40 C43 -176.15(19) . . . . ?
C39 O2 C40 C42 66.8(3) . . . . ?
C39 N1 C7 O3 7.5(3) . . . . ?
C39 N1 C7 C8 -173.12(16) . . . . ?
C39 N1 C6 C1 171.39(16) . . . . ?
C39 N1 C6 C5 -11.4(3) . . . . ?
C20 C19 C18 C17 -3.0(3) . . . . ?
C11 O5 C16 C15 -17.9(2) . . . . ?
C11 O5 C16 C17 162.30(16) . . . . ?
C11 C10 C9 C26 176.71(13) . . . . ?
C11 C10 C9 C25 -69.36(18) . . . . ?
C11 C10 C9 C8 51.31(18) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C15 C14 C12 C13 159.18(15) . . . . ?
C15 C14 C12 C11 36.33(19) . . . . ?
C15 C20 C19 C18 1.2(3) . . . . ?
C19 C20 C15 C16 2.2(3) . . . . ?
C19 C20 C15 C14 -173.73(18) . . . . ?
C31 C26 C9 C25 -176.86(18) . . . . ?
C31 C26 C9 C8 69.0(2) . . . . ?
C31 C26 C9 C10 -56.1(2) . . . . ?
C31 C30 C29 C28 -0.5(3) . . . . ?
C12 C14 C15 C16 -3.5(2) . . . . ?
C12 C14 C15 C20 172.28(17) . . . . ?
C29 C30 C31 C26 -1.1(3) . . . . ?
C17 C16 C15 C14 172.17(17) . . . . ?
C17 C16 C15 C20 -3.7(3) . . . . ?
C34 C33 C32 N2 1.7(3) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C6 N1 C7 O3 -178.76(17) . . . . ?
C6 N1 C7 C8 0.65(19) . . . . ?
C6 N1 C39 O2 -176.39(16) . . . . ?
C6 N1 C39 O1 3.0(3) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C4 C5 C6 N1 -177.97(18) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C32 N2 C27 C26 172.89(17) . . . . ?
C32 N2 C27 C28 -8.3(3) . . . . ?
C32 N2 C25 O9 7.1(3) . . . . ?
C32 N2 C25 C9 -170.11(16) . . . . ?
C32 C33 C38 C37 -178.0(2) . . . . ?
C38 C33 C32 N2 -179.40(19) . . . . ?
C38 C37 C36 C35 0.7(4) . . . . ?
C35 C34 C33 C32 178.89(19) . . . . ?
C35 C34 C33 C38 0.0(3) . . . . ?
C40 O2 C39 O1 -8.1(3) . . . . ?
C40 O2 C39 N1 171.24(16) . . . . ?
C36 C37 C38 C33 -1.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.104 0.000 0.000 27.0 0.0 ?
2 -0.104 0.000 0.500 27.0 0.0 ?
3 0.000 0.500 -0.226 869.2 214.7 ?
4 0.500 0.000 -0.289 869.2 214.7 ?
5 0.396 0.500 0.500 27.0 0.0 ?
6 0.604 0.500 0.000 27.0 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_myy_19
_database_code_depnum_ccdc_archive 'CCDC 1891619'
loop_
_audit_author_name
_audit_author_address
'Xiong-Li Liu'
;guizhou university
China
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2019-03-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H37 N4 O9), 0.5(C40 H38 N4 O9)'
_chemical_formula_sum            'C40 H37.50 N4 O9'
_chemical_formula_weight         718.24
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   29.1304(3)
_cell_length_b                   17.26870(10)
_cell_length_c                   17.73280(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.6650(10)
_cell_angle_gamma                90
_cell_volume                     8667.88(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30077
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4910
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39695
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.586
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00    1.00    --  -41.11 125.00  90.00   94
  2  ω    -96.00  -2.00   1.00    1.00    --  -41.11 125.00 -60.00   94
  3  ω   -117.00 -51.00   1.00    1.00    --  -41.11-158.00 154.00   66
  4  ω   -117.00  -9.00   1.00    1.00    --  -41.11 -77.00-180.00  108
  5  ω      1.00  82.00   1.00    1.00    --   41.11 -99.00  90.00   81
  6  ω     13.00 113.00   1.00    1.00    --   41.11  57.00  60.00  100
  7  ω     34.00 121.00   1.00    5.00    --  106.95-125.00 -90.00   87
  8  ω     31.00 135.00   1.00    5.00    --  106.95 -30.00 -90.00  104
  9  ω     78.00 178.00   1.00    5.00    --  106.95  61.00  30.00  100
 10  ω     81.00 178.00   1.00    5.00    --  106.95  45.00  90.00   97
 11  ω     35.00 136.00   1.00    5.00    --  106.95 -61.00  90.00  101
 12  ω     79.00 178.00   1.00    5.00    --  106.95  30.00-180.00   99
 13  ω     24.00 109.00   1.00    5.00    --  106.95 -94.00 -60.00   85
 14  ω     34.00 121.00   1.00    5.00    --  106.95-125.00-180.00   87
 15  ω     81.00 178.00   1.00    5.00    --  106.95  45.00-120.00   97
 16  ω     34.00 121.00   1.00    5.00    --  106.95-125.00   0.00   87
 17  ω     94.00 144.00   1.00    5.00    --  106.95 125.00   0.00   50
;
_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      0.0532576000
_diffrn_orient_matrix_UB_12      0.0173925000
_diffrn_orient_matrix_UB_13      0.0264399000
_diffrn_orient_matrix_UB_21      -0.0085487000
_diffrn_orient_matrix_UB_22      0.0815672000
_diffrn_orient_matrix_UB_23      -0.0357677000
_diffrn_orient_matrix_UB_31      -0.0072836000
_diffrn_orient_matrix_UB_32      0.0317031000
_diffrn_orient_matrix_UB_33      0.0775383000
_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         0.868
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                16246
_reflns_number_total             16671
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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         0.568
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 7297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         16671
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+4.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C02I, C032
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C02I \\sim C032: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C01H(H01H), C19(H19), C01J(H01J), C02G(H02G)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C01U(H01A,H01B), C02N(H02A,H02C)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C13(H13), C26(H26), C3(H3), C01G(H01G), C14(H14),
 C01Q(H01Q), C01S(H01S), C01W(H01W), C01Y(H01Y), C020(H020), C021(H021), C5(H5),
  C02B(H02B), C4(H4), C24(H24), C02E(H02E), C02F(H02F), C23(H23), C32(H32)
4.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C), C37(H37A,H37B,H37C), C02Q(H02D,H02H,H02I), C02R(H02J,H02K,H02L),
 C02T(H02M,H02N,H02O), C31(H31A,H31B,H31C), C02V(H02P,H02Q,H02R), C02X(H02S,
 H02T,H02U), C02Y(H02V,H02W,H02X), C032(H03A,H03B,H03C), C33(H33A,H33B,H33C)
;
_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
O3 O 0.39414(7) 0.70416(12) 0.48324(11) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.34961(8) 0.84646(12) 0.28010(13) 0.0289(4) Uani 1 1 d . . . . .
O003 O 0.23662(8) 0.67891(13) 0.26995(12) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.39500(8) 0.63849(13) 0.21089(12) 0.0292(4) Uani 1 1 d . . . . .
O5 O 0.44467(7) 0.59100(14) 0.57717(12) 0.0285(4) Uani 1 1 d . . . . .
O8 O 0.24077(8) 0.85271(13) 0.30902(14) 0.0338(5) Uani 1 1 d . . . . .
O007 O 0.41575(8) 0.39357(14) 0.13723(13) 0.0327(5) Uani 1 1 d . . . . .
O008 O 0.40287(8) 0.46243(14) 0.40591(12) 0.0320(5) Uani 1 1 d . . . . .
O009 O 0.27037(9) 0.22463(13) 0.20233(14) 0.0356(5) Uani 1 1 d . . . . .
O00A O 0.37682(9) 0.24681(13) 0.30854(13) 0.0332(5) Uani 1 1 d . . . . .
O00B O 0.25551(8) 0.39771(13) 0.22271(13) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.39337(9) 0.53956(18) 0.64162(14) 0.0432(6) Uani 1 1 d . . . . .
O00D O 0.37350(12) 0.18090(16) 0.08419(19) 0.0510(7) Uani 1 1 d . . . . .
N1 N 0.36808(9) 0.58518(14) 0.51742(13) 0.0237(5) Uani 1 1 d . . . . .
O00F O 0.39105(13) 0.5449(2) -0.04659(17) 0.0639(10) Uani 1 1 d . . . . .
N00G N 0.22878(11) 0.38188(16) 0.09048(16) 0.0332(6) Uani 1 1 d . . . . .
N00H N 0.34472(12) 0.13263(17) 0.09589(19) 0.0396(7) Uani 1 1 d . . . . .
O6 O 0.35015(12) 0.91331(18) 0.4919(2) 0.0586(8) Uani 1 1 d . . . . .
N3 N 0.21737(11) 0.92635(17) 0.30202(18) 0.0366(6) Uani 1 1 d . . . . .
O00K O 0.34310(13) 0.06524(15) 0.0739(2) 0.0557(8) Uani 1 1 d . . . . .
N00L N 0.37825(10) 0.49618(16) 0.06254(15) 0.0304(5) Uani 1 1 d . . . . .
N00M N 0.24765(12) 0.15115(17) 0.18819(19) 0.0399(7) Uani 1 1 d . . . . .
N4 N 0.32434(13) 0.95918(18) 0.4489(2) 0.0477(8) Uani 1 1 d . . . . .
N2 N 0.20822(10) 0.69209(18) 0.37972(15) 0.0329(6) Uani 1 1 d . . . . .
C8 C 0.36694(10) 0.65018(16) 0.47021(16) 0.0229(5) Uani 1 1 d . . . . .
C27 C 0.28132(10) 0.85635(17) 0.36191(16) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.31954(12) 0.46446(18) 0.51701(18) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.338001 0.444832 0.563130 0.037 Uiso 1 1 calc R . . . .
C00S C 0.39844(12) 0.25386(19) 0.38528(19) 0.0308(6) Uani 1 1 d . . . . .
C10 C 0.27460(10) 0.72461(16) 0.47164(16) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.30236(11) 0.56599(17) 0.41936(16) 0.0247(6) Uani 1 1 d . . . . .
C20 C 0.38323(10) 0.70017(18) 0.23320(16) 0.0257(6) Uani 1 1 d . . . . .
C00W C 0.31576(12) 0.51542(17) 0.11974(16) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.32941(11) 0.53537(16) 0.48786(16) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.30010(10) 0.74531(16) 0.54539(17) 0.0229(5) Uani 1 1 d . . . . .
H11 H 0.332163 0.756459 0.554162 0.027 Uiso 1 1 calc R . . . .
C13 C 0.22925(12) 0.73395(18) 0.59089(18) 0.0294(6) Uani 1 1 d . . . . .
H13 H 0.214235 0.736739 0.631632 0.035 Uiso 1 1 calc R . . . .
C28 C 0.28643(12) 0.93010(18) 0.39114(19) 0.0306(6) Uani 1 1 d . . . . .
C12 C 0.27732(12) 0.74926(16) 0.60616(17) 0.0269(6) Uani 1 1 d . . . . .
C17 C 0.31301(10) 0.78667(16) 0.37121(16) 0.0230(5) Uani 1 1 d . . . . .
H17 H 0.341210 0.798403 0.412112 0.028 Uiso 1 1 calc R . . . .
C26 C 0.41651(12) 0.7784(2) 0.13991(19) 0.0339(7) Uani 1 1 d . . . . .
H26 H 0.425981 0.732499 0.120752 0.041 Uiso 1 1 calc R . . . .
C18 C 0.32900(10) 0.77371(17) 0.29579(16) 0.0243(6) Uani 1 1 d . . . . .
H18 H 0.301593 0.761599 0.253508 0.029 Uiso 1 1 calc R . . . .
C36 C 0.48682(11) 0.5907(2) 0.64404(18) 0.0344(7) Uani 1 1 d . . . . .
C16 C 0.34236(10) 0.63342(16) 0.32698(16) 0.0230(5) Uani 1 1 d . . . . .
H16A H 0.365830 0.592520 0.334720 0.028 Uiso 1 1 calc R . . . .
H16B H 0.316515 0.618337 0.284165 0.028 Uiso 1 1 calc R . . . .
C017 C 0.24245(11) 0.69319(17) 0.33969(17) 0.0265(6) Uani 1 1 d . . . . .
C21 C 0.39015(11) 0.77460(19) 0.19680(17) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.28981(10) 0.71306(16) 0.39643(15) 0.0209(5) Uani 1 1 d . . . . .
C35 C 0.40297(12) 0.56937(19) 0.58662(17) 0.0300(6) Uani 1 1 d . . . . .
C01B C 0.38329(11) 0.43892(17) 0.12066(17) 0.0277(6) Uani 1 1 d . . . . .
O7 O 0.32996(14) 1.02985(18) 0.4515(3) 0.0853(14) Uani 1 1 d . . . . .
C01D C 0.26254(11) 0.38395(17) 0.15871(18) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.26464(12) 0.52373(18) 0.37693(17) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.246660 0.542659 0.330117 0.036 Uiso 1 1 calc R . . . .
C15 C 0.22624(11) 0.71007(18) 0.45811(17) 0.0277(6) Uani 1 1 d . . . . .
C01G C 0.32405(14) 0.61231(19) 0.02452(19) 0.0356(7) Uani 1 1 d . . . . .
H01G H 0.339378 0.631718 -0.011898 0.043 Uiso 1 1 calc R . . . .
C01H C 0.33739(12) 0.29863(17) 0.18617(18) 0.0279(6) Uani 1 1 d . . . . .
H01H H 0.366214 0.289176 0.168139 0.033 Uiso 1 1 calc R . . . .
C19 C 0.36439(10) 0.70812(16) 0.30564(16) 0.0228(5) Uani 1 1 d . . . . .
H19 H 0.390995 0.721455 0.348848 0.027 Uiso 1 1 calc R . . . .
C01J C 0.35204(11) 0.31479(17) 0.27346(17) 0.0264(6) Uani 1 1 d . . . . .
H01J H 0.323888 0.323119 0.293666 0.032 Uiso 1 1 calc R . . . .
C01K C 0.30781(12) 0.22618(18) 0.17151(18) 0.0292(6) Uani 1 1 d . . . . .
C01L C 0.40799(12) 0.3252(2) 0.42172(18) 0.0318(6) Uani 1 1 d . . . . .
C22 C 0.37485(11) 0.84276(19) 0.22428(17) 0.0286(6) Uani 1 1 d . . . . .
C01N C 0.30107(14) 0.3242(2) -0.07725(18) 0.0374(8) Uani 1 1 d . . . . .
C14 C 0.20237(12) 0.7145(2) 0.51718(19) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.170099 0.705056 0.508083 0.037 Uiso 1 1 calc R . . . .
C1 C 0.32368(10) 0.64177(16) 0.40093(15) 0.0216(5) Uani 1 1 d . . . . .
C01Q C 0.27798(12) 0.55551(19) 0.13611(18) 0.0302(6) Uani 1 1 d . . . . .
H01Q H 0.263050 0.537208 0.173498 0.036 Uiso 1 1 calc R . . . .
O01R O 0.43234(16) 0.4403(3) 0.0001(2) 0.0805(13) Uani 1 1 d . . . . .
C01S C 0.43570(13) 0.1910(2) 0.5042(2) 0.0426(8) Uani 1 1 d . . . . .
H01S H 0.445143 0.145382 0.531258 0.051 Uiso 1 1 calc R . . . .
C01T C 0.24836(13) 0.36323(17) 0.02760(19) 0.0332(7) Uani 1 1 d . . . . .
C01U C 0.35926(11) 0.45721(17) 0.24710(16) 0.0260(6) Uani 1 1 d . . . . .
H01A H 0.381204 0.500356 0.256150 0.031 Uiso 1 1 calc R . . . .
H01B H 0.332617 0.470755 0.268526 0.031 Uiso 1 1 calc R . . . .
C29 C 0.24532(12) 0.97113(19) 0.35089(19) 0.0327(7) Uani 1 1 d . . . . .
C01W C 0.32354(14) 0.33253(19) 0.00128(18) 0.0335(7) Uani 1 1 d . . . . .
H01W H 0.355935 0.324743 0.018298 0.040 Uiso 1 1 calc R . . . .
C01X C 0.39813(11) 0.39861(18) 0.37642(17) 0.0266(6) Uani 1 1 d . . . . .
C01Y C 0.22555(14) 0.35508(19) -0.0498(2) 0.0370(7) Uani 1 1 d . . . . .
H01Y H 0.193075 0.361877 -0.066850 0.044 Uiso 1 1 calc R . . . .
C25 C 0.42878(13) 0.8475(2) 0.1116(2) 0.0383(7) Uani 1 1 d . . . . .
C020 C 0.41234(12) 0.1868(2) 0.4268(2) 0.0368(7) Uani 1 1 d . . . . .
H020 H 0.405998 0.138803 0.402789 0.044 Uiso 1 1 calc R . . . .
C021 C 0.25311(14) 0.33643(19) -0.10051(18) 0.0376(7) Uani 1 1 d . . . . .
H021 H 0.238614 0.331910 -0.152996 0.045 Uiso 1 1 calc R . . . .
C022 C 0.29670(12) 0.35261(17) 0.05333(17) 0.0302(6) Uani 1 1 d . . . . .
C023 C 0.31144(12) 0.36885(17) 0.13989(17) 0.0274(6) Uani 1 1 d . . . . .
C024 C 0.33876(13) 0.54380(18) 0.06437(16) 0.0304(6) Uani 1 1 d . . . . .
C025 C 0.44537(13) 0.2600(2) 0.5423(2) 0.0403(8) Uani 1 1 d . . . . .
C5 C 0.28099(13) 0.42413(18) 0.4744(2) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.273081 0.376768 0.492894 0.041 Uiso 1 1 calc R . . . .
C027 C 0.27234(13) 0.11106(19) 0.1500(2) 0.0346(7) Uani 1 1 d . . . . .
C38 C 0.52545(12) 0.6182(2) 0.60639(19) 0.0365(7) Uani 1 1 d . . . . .
H38A H 0.528974 0.581944 0.567106 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.554659 0.622026 0.644978 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.517195 0.668066 0.583226 0.055 Uiso 1 1 calc GR . . . .
C029 C 0.31062(12) 0.15625(18) 0.13711(18) 0.0302(6) Uani 1 1 d . . . . .
C02A C 0.34174(11) 0.44411(17) 0.15909(16) 0.0257(6) Uani 1 1 d . . . . .
C02B C 0.43082(13) 0.3285(2) 0.50043(19) 0.0363(7) Uani 1 1 d . . . . .
H02B H 0.436424 0.376173 0.525243 0.044 Uiso 1 1 calc R . . . .
C4 C 0.25401(14) 0.4523(2) 0.4054(2) 0.0375(7) Uani 1 1 d . . . . .
H4 H 0.228580 0.423613 0.377645 0.045 Uiso 1 1 calc R . . . .
C24 C 0.41233(13) 0.9159(2) 0.1400(2) 0.0400(8) Uani 1 1 d . . . . .
H24 H 0.419664 0.963455 0.121114 0.048 Uiso 1 1 calc R . . . .
C02E C 0.26276(13) 0.62342(19) 0.09583(18) 0.0336(7) Uani 1 1 d . . . . .
H02E H 0.237214 0.650505 0.105695 0.040 Uiso 1 1 calc R . . . .
C02F C 0.28560(15) 0.6507(2) 0.04113(19) 0.0391(8) Uani 1 1 d . . . . .
H02F H 0.274923 0.696126 0.014579 0.047 Uiso 1 1 calc R . . . .
C02G C 0.38360(11) 0.38582(17) 0.28883(16) 0.0255(6) Uani 1 1 d . . . . .
H02G H 0.412082 0.375480 0.270135 0.031 Uiso 1 1 calc R . . . .
C02H C 0.40531(13) 0.4943(3) 0.0052(2) 0.0413(8) Uani 1 1 d . . . . .
C02I C 0.40926(15) 0.5520(3) -0.1179(2) 0.0538(11) Uani 1 1 d . U . . .
C23 C 0.38575(12) 0.9147(2) 0.1949(2) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.375148 0.960638 0.212286 0.043 Uiso 1 1 calc R . . . .
C39 C 0.47897(15) 0.6485(3) 0.7024(2) 0.0544(11) Uani 1 1 d . . . . .
H39A H 0.467061 0.695735 0.676543 0.082 Uiso 1 1 calc GR . . . .
H39B H 0.508322 0.658589 0.739129 0.082 Uiso 1 1 calc GR . . . .
H39C H 0.456500 0.628310 0.729190 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.23211(15) 1.0539(2) 0.3592(2) 0.0407(8) Uani 1 1 d . . . . .
H30A H 0.251009 1.086786 0.334990 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.237525 1.066718 0.413245 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.199319 1.061238 0.334640 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.30506(13) 0.7673(2) 0.68742(18) 0.0339(7) Uani 1 1 d . . . . .
H34A H 0.310614 0.720388 0.717196 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.287454 0.802786 0.711395 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.334747 0.790301 0.685377 0.051 Uiso 1 1 calc GR . . . .
C02N C 0.17882(14) 0.3920(3) 0.0873(2) 0.0433(8) Uani 1 1 d . . . . .
H02A H 0.164228 0.420566 0.040730 0.052 Uiso 1 1 calc R . . . .
H02C H 0.175428 0.422513 0.131646 0.052 Uiso 1 1 calc R . . . .
C37 C 0.49733(14) 0.5105(3) 0.6756(3) 0.0503(10) Uani 1 1 d . . . . .
H37A H 0.471305 0.492005 0.695109 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.525417 0.511329 0.716792 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.502021 0.476828 0.634966 0.075 Uiso 1 1 calc GR . . . .
C02Q C 0.25875(15) 0.0288(2) 0.1283(2) 0.0430(8) Uani 1 1 d . . . . .
H02D H 0.230420 0.016098 0.144440 0.064 Uiso 1 1 calc GR . . . .
H02H H 0.283776 -0.005169 0.153620 0.064 Uiso 1 1 calc GR . . . .
H02I H 0.253348 0.022740 0.073125 0.064 Uiso 1 1 calc GR . . . .
C02R C 0.33011(18) 0.3020(3) -0.1347(2) 0.0513(10) Uani 1 1 d . . . . .
H02J H 0.335591 0.347148 -0.162966 0.077 Uiso 1 1 calc GR . . . .
H02K H 0.313261 0.264083 -0.170281 0.077 Uiso 1 1 calc GR . . . .
H02L H 0.359825 0.280831 -0.107210 0.077 Uiso 1 1 calc GR . . . .
C32 C 0.15812(15) 0.6778(4) 0.3445(2) 0.0574(12) Uani 1 1 d . . . . .
H32 H 0.139330 0.715347 0.314563 0.069 Uiso 1 1 calc R . . . .
C02T C 0.47187(18) 0.2638(3) 0.6261(3) 0.0609(12) Uani 1 1 d . . . . .
H02M H 0.461570 0.222511 0.654455 0.091 Uiso 1 1 calc GR . . . .
H02N H 0.465835 0.312617 0.647771 0.091 Uiso 1 1 calc GR . . . .
H02O H 0.505121 0.258626 0.629574 0.091 Uiso 1 1 calc GR . . . .
C31 C 0.45884(15) 0.8523(3) 0.0536(3) 0.0514(10) Uani 1 1 d . . . . .
H31A H 0.490549 0.866019 0.079722 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.446228 0.891004 0.015422 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.458953 0.803055 0.028574 0.077 Uiso 1 1 calc GR . . . .
C02V C 0.15339(16) 0.3161(3) 0.0875(3) 0.0578(11) Uani 1 1 d . . . . .
H02P H 0.154114 0.287676 0.041230 0.087 Uiso 1 1 calc GR . . . .
H02Q H 0.121188 0.325720 0.089121 0.087 Uiso 1 1 calc GR . . . .
H02R H 0.168672 0.286424 0.132168 0.087 Uiso 1 1 calc GR . . . .
C02X C 0.3917(3) 0.4855(6) -0.1674(3) 0.095(2) Uani 1 1 d . . . . .
H02S H 0.415603 0.446061 -0.159708 0.142 Uiso 1 1 calc GR . . . .
H02T H 0.384143 0.501435 -0.220761 0.142 Uiso 1 1 calc GR . . . .
H02U H 0.363916 0.465373 -0.154181 0.142 Uiso 1 1 calc GR . . . .
C02Y C 0.4640(2) 0.5589(5) -0.1004(3) 0.0822(19) Uani 1 1 d . . . . .
H02V H 0.474742 0.593621 -0.057618 0.123 Uiso 1 1 calc GR . . . .
H02W H 0.473107 0.578493 -0.145382 0.123 Uiso 1 1 calc GR . . . .
H02X H 0.477888 0.508772 -0.087426 0.123 Uiso 1 1 calc GR . . . .
C032 C 0.3864(2) 0.6242(5) -0.1566(4) 0.0865(17) Uani 1 1 d . U . . .
H03A H 0.352918 0.616399 -0.173283 0.130 Uiso 1 1 calc GR . . . .
H03B H 0.398990 0.635870 -0.200654 0.130 Uiso 1 1 calc GR . . . .
H03C H 0.392731 0.666498 -0.120463 0.130 Uiso 1 1 calc GR . . . .
C33 C 0.1396(3) 0.6055(5) 0.3575(6) 0.101(2) Uani 1 1 d . . . . .
H33A H 0.112929 0.593775 0.315703 0.151 Uiso 1 1 calc GR . . . .
H33B H 0.129779 0.606721 0.405508 0.151 Uiso 1 1 calc GR . . . .
H33C H 0.163365 0.566398 0.360238 0.151 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
O3 C8 1.210(4) . ?
O2 C18 1.447(3) . ?
O2 C22 1.367(4) . ?
O003 C017 1.233(4) . ?
O1 C20 1.214(4) . ?
O5 C36 1.492(4) . ?
O5 C35 1.319(4) . ?
O8 N3 1.434(3) . ?
O8 C27 1.325(4) . ?
O007 C01B 1.209(4) . ?
O008 C01X 1.214(4) . ?
O009 N00M 1.426(3) . ?
O009 C01K 1.331(4) . ?
O00A C00S 1.363(4) . ?
O00A C01J 1.440(4) . ?
O00B C01D 1.223(4) . ?
O4 C35 1.193(4) . ?
O00D N00H 1.234(4) . ?
N1 C8 1.396(4) . ?
N1 C7 1.416(4) . ?
N1 C35 1.423(4) . ?
O00F C02H 1.266(5) . ?
O00F C02I 1.487(4) . ?
N00G C01D 1.368(4) . ?
N00G C01T 1.405(4) . ?
N00G C02N 1.454(5) . ?
N00H O00K 1.224(4) . ?
N00H C029 1.425(4) . ?
O6 N4 1.226(5) . ?
N3 C29 1.296(5) . ?
N00L C01B 1.411(4) . ?
N00L C024 1.421(5) . ?
N00L C02H 1.426(4) . ?
N00M C027 1.298(5) . ?
N4 C28 1.410(5) . ?
N4 O7 1.231(5) . ?
N2 C017 1.354(4) . ?
N2 C15 1.400(4) . ?
N2 C32 1.466(5) . ?
C8 C1 1.545(4) . ?
C27 C28 1.370(4) . ?
C27 C17 1.502(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(4) . ?
C6 C5 1.384(5) . ?
C00S C01L 1.388(5) . ?
C00S C020 1.381(5) . ?
C10 C11 1.390(4) . ?
C10 C9 1.515(4) . ?
C10 C15 1.395(4) . ?
C2 C7 1.387(4) . ?
C2 C3 1.384(4) . ?
C2 C1 1.517(4) . ?
C20 C21 1.474(4) . ?
C20 C19 1.518(4) . ?
C00W C01Q 1.388(5) . ?
C00W C024 1.401(4) . ?
C00W C02A 1.525(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(5) . ?
C13 C14 1.397(5) . ?
C28 C29 1.429(5) . ?
C12 C34 1.509(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.533(4) . ?
C17 C9 1.554(4) . ?
C26 H26 0.9300 . ?
C26 C21 1.406(4) . ?
C26 C25 1.374(5) . ?
C18 H18 0.9800 . ?
C18 C19 1.514(4) . ?
C36 C38 1.514(4) . ?
C36 C39 1.495(5) . ?
C36 C37 1.497(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C19 1.528(4) . ?
C16 C1 1.541(4) . ?
C017 C9 1.542(4) . ?
C21 C22 1.387(5) . ?
C9 C1 1.568(4) . ?
C01B C02A 1.525(4) . ?
C01D C023 1.560(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C15 C14 1.389(4) . ?
C01G H01G 0.9300 . ?
C01G C024 1.393(5) . ?
C01G C02F 1.392(6) . ?
C01H H01H 0.9800 . ?
C01H C01J 1.531(4) . ?
C01H C01K 1.507(4) . ?
C01H C023 1.556(4) . ?
C19 H19 0.9800 . ?
C01J H01J 0.9800 . ?
C01J C02G 1.519(4) . ?
C01K C029 1.364(4) . ?
C01L C01X 1.492(4) . ?
C01L C02B 1.398(5) . ?
C22 C23 1.412(4) . ?
C01N C01W 1.399(4) . ?
C01N C021 1.376(6) . ?
C01N C02R 1.519(5) . ?
C14 H14 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C02E 1.390(5) . ?
O01R C02H 1.237(6) . ?
C01S H01S 0.9300 . ?
C01S C020 1.382(6) . ?
C01S C025 1.365(6) . ?
C01T C01Y 1.384(5) . ?
C01T C022 1.386(5) . ?
C01U H01A 0.9700 . ?
C01U H01B 0.9700 . ?
C01U C02A 1.540(4) . ?
C01U C02G 1.524(4) . ?
C29 C30 1.496(4) . ?
C01W H01W 0.9300 . ?
C01W C022 1.387(5) . ?
C01X C02G 1.526(4) . ?
C01Y H01Y 0.9300 . ?
C01Y C021 1.377(5) . ?
C25 C24 1.413(6) . ?
C25 C31 1.502(5) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C022 C023 1.519(4) . ?
C023 C02A 1.563(4) . ?
C025 C02B 1.408(5) . ?
C025 C02T 1.505(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(6) . ?
C027 C029 1.423(5) . ?
C027 C02Q 1.501(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C02B H02B 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.379(5) . ?
C02E H02E 0.9300 . ?
C02E C02F 1.382(5) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9800 . ?
C02I C02X 1.462(10) . ?
C02I C02Y 1.555(7) . ?
C02I C032 1.501(8) . ?
C23 H23 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C02N H02A 0.9700 . ?
C02N H02C 0.9700 . ?
C02N C02V 1.507(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C02Q H02D 0.9600 . ?
C02Q H02H 0.9600 . ?
C02Q H02I 0.9600 . ?
C02R H02J 0.9600 . ?
C02R H02K 0.9600 . ?
C02R H02L 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.401(9) . ?
C02T H02M 0.9600 . ?
C02T H02N 0.9600 . ?
C02T H02O 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C02V H02P 0.9600 . ?
C02V H02Q 0.9600 . ?
C02V H02R 0.9600 . ?
C02X H02S 0.9600 . ?
C02X H02T 0.9600 . ?
C02X H02U 0.9600 . ?
C02Y H02V 0.9600 . ?
C02Y H02W 0.9600 . ?
C02Y H02X 0.9600 . ?
C032 H03A 0.9600 . ?
C032 H03B 0.9600 . ?
C032 H03C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C22 O2 C18 114.7(2) . . ?
C35 O5 C36 120.5(2) . . ?
C27 O8 N3 110.2(2) . . ?
C01K O009 N00M 109.7(2) . . ?
C00S O00A C01J 115.1(2) . . ?
C8 N1 C7 111.2(2) . . ?
C8 N1 C35 125.6(3) . . ?
C7 N1 C35 123.1(3) . . ?
C02H O00F C02I 123.5(3) . . ?
C01D N00G C01T 111.5(3) . . ?
C01D N00G C02N 122.3(3) . . ?
C01T N00G C02N 126.0(3) . . ?
O00D N00H C029 118.4(3) . . ?
O00K N00H O00D 124.4(3) . . ?
O00K N00H C029 117.1(3) . . ?
C29 N3 O8 105.1(3) . . ?
C01B N00L C024 109.5(3) . . ?
C01B N00L C02H 121.7(3) . . ?
C024 N00L C02H 128.1(3) . . ?
C027 N00M O009 106.0(3) . . ?
O6 N4 C28 118.8(3) . . ?
O6 N4 O7 124.1(4) . . ?
O7 N4 C28 117.1(4) . . ?
C017 N2 C15 111.6(3) . . ?
C017 N2 C32 124.1(3) . . ?
C15 N2 C32 124.2(3) . . ?
O3 C8 N1 125.7(3) . . ?
O3 C8 C1 126.8(3) . . ?
N1 C8 C1 107.5(2) . . ?
O8 C27 C28 108.1(3) . . ?
O8 C27 C17 117.5(2) . . ?
C28 C27 C17 134.0(3) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.0(3) . . ?
O00A C00S C01L 122.6(3) . . ?
O00A C00S C020 117.8(3) . . ?
C020 C00S C01L 119.6(3) . . ?
C11 C10 C9 131.3(3) . . ?
C11 C10 C15 120.1(3) . . ?
C15 C10 C9 108.6(2) . . ?
C7 C2 C1 109.9(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 130.6(3) . . ?
O1 C20 C21 123.0(3) . . ?
O1 C20 C19 122.8(3) . . ?
C21 C20 C19 114.0(3) . . ?
C01Q C00W C024 120.4(3) . . ?
C01Q C00W C02A 129.7(3) . . ?
C024 C00W C02A 109.6(3) . . ?
C6 C7 N1 128.0(3) . . ?
C6 C7 C2 122.6(3) . . ?
C2 C7 N1 109.3(2) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(3) . . ?
C14 C13 H13 118.5 . . ?
N4 C28 C29 127.3(3) . . ?
C27 C28 N4 127.1(3) . . ?
C27 C28 C29 105.6(3) . . ?
C11 C12 C34 120.2(3) . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 C34 120.9(3) . . ?
C27 C17 H17 107.6 . . ?
C27 C17 C18 109.1(2) . . ?
C27 C17 C9 112.9(2) . . ?
C18 C17 H17 107.6 . . ?
C18 C17 C9 112.0(2) . . ?
C9 C17 H17 107.6 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C21 122.4(3) . . ?
O2 C18 C17 105.4(2) . . ?
O2 C18 H18 109.8 . . ?
O2 C18 C19 111.7(2) . . ?
C17 C18 H18 109.8 . . ?
C19 C18 C17 110.3(2) . . ?
C19 C18 H18 109.8 . . ?
O5 C36 C38 101.9(2) . . ?
O5 C36 C39 108.4(3) . . ?
O5 C36 C37 111.0(3) . . ?
C39 C36 C38 110.3(3) . . ?
C39 C36 C37 114.2(4) . . ?
C37 C36 C38 110.3(3) . . ?
H16A C16 H16B 107.8 . . ?
C19 C16 H16A 109.1 . . ?
C19 C16 H16B 109.1 . . ?
C19 C16 C1 112.7(2) . . ?
C1 C16 H16A 109.1 . . ?
C1 C16 H16B 109.1 . . ?
O003 C017 N2 125.4(3) . . ?
O003 C017 C9 126.1(3) . . ?
N2 C017 C9 108.5(2) . . ?
C26 C21 C20 120.6(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 C26 119.2(3) . . ?
C10 C9 C17 112.5(2) . . ?
C10 C9 C017 101.6(2) . . ?
C10 C9 C1 111.7(2) . . ?
C17 C9 C1 110.2(2) . . ?
C017 C9 C17 112.2(2) . . ?
C017 C9 C1 108.3(2) . . ?
O5 C35 N1 109.1(2) . . ?
O4 C35 O5 128.8(3) . . ?
O4 C35 N1 122.0(3) . . ?
O007 C01B N00L 124.9(3) . . ?
O007 C01B C02A 125.9(3) . . ?
N00L C01B C02A 109.2(3) . . ?
O00B C01D N00G 125.7(3) . . ?
O00B C01D C023 126.3(3) . . ?
N00G C01D C023 108.0(3) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C10 C15 N2 109.7(3) . . ?
C14 C15 N2 128.6(3) . . ?
C14 C15 C10 121.7(3) . . ?
C024 C01G H01G 121.2 . . ?
C02F C01G H01G 121.2 . . ?
C02F C01G C024 117.6(3) . . ?
C01J C01H H01H 107.7 . . ?
C01J C01H C023 112.1(2) . . ?
C01K C01H H01H 107.7 . . ?
C01K C01H C01J 109.7(2) . . ?
C01K C01H C023 111.7(3) . . ?
C023 C01H H01H 107.7 . . ?
C20 C19 C16 113.0(2) . . ?
C20 C19 H19 107.8 . . ?
C18 C19 C20 110.0(2) . . ?
C18 C19 C16 110.2(2) . . ?
C18 C19 H19 107.8 . . ?
C16 C19 H19 107.8 . . ?
O00A C01J C01H 106.2(2) . . ?
O00A C01J H01J 109.8 . . ?
O00A C01J C02G 111.1(2) . . ?
C01H C01J H01J 109.8 . . ?
C02G C01J C01H 109.9(2) . . ?
C02G C01J H01J 109.8 . . ?
O009 C01K C01H 115.9(3) . . ?
O009 C01K C029 107.9(3) . . ?
C029 C01K C01H 136.1(3) . . ?
C00S C01L C01X 120.8(3) . . ?
C00S C01L C02B 119.8(3) . . ?
C02B C01L C01X 119.3(3) . . ?
O2 C22 C21 124.5(3) . . ?
O2 C22 C23 115.6(3) . . ?
C21 C22 C23 119.9(3) . . ?
C01W C01N C02R 119.3(4) . . ?
C021 C01N C01W 119.0(3) . . ?
C021 C01N C02R 121.6(3) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 H14 121.7 . . ?
C8 C1 C9 110.6(2) . . ?
C2 C1 C8 102.0(2) . . ?
C2 C1 C16 110.3(2) . . ?
C2 C1 C9 113.8(2) . . ?
C16 C1 C8 107.5(2) . . ?
C16 C1 C9 112.0(2) . . ?
C00W C01Q H01Q 120.5 . . ?
C00W C01Q C02E 119.1(3) . . ?
C02E C01Q H01Q 120.5 . . ?
C020 C01S H01S 118.9 . . ?
C025 C01S H01S 118.9 . . ?
C025 C01S C020 122.3(3) . . ?
C01Y C01T N00G 128.4(3) . . ?
C01Y C01T C022 121.7(3) . . ?
C022 C01T N00G 109.9(3) . . ?
H01A C01U H01B 107.9 . . ?
C02A C01U H01A 109.2 . . ?
C02A C01U H01B 109.2 . . ?
C02G C01U H01A 109.2 . . ?
C02G C01U H01B 109.2 . . ?
C02G C01U C02A 112.2(2) . . ?
N3 C29 C28 111.0(3) . . ?
N3 C29 C30 120.0(3) . . ?
C28 C29 C30 129.0(3) . . ?
C01N C01W H01W 120.6 . . ?
C022 C01W C01N 118.9(3) . . ?
C022 C01W H01W 120.6 . . ?
O008 C01X C01L 123.5(3) . . ?
O008 C01X C02G 123.1(3) . . ?
C01L C01X C02G 113.4(3) . . ?
C01T C01Y H01Y 121.5 . . ?
C021 C01Y C01T 117.0(3) . . ?
C021 C01Y H01Y 121.5 . . ?
C26 C25 C24 117.1(3) . . ?
C26 C25 C31 122.9(4) . . ?
C24 C25 C31 120.0(3) . . ?
C00S C020 C01S 119.9(4) . . ?
C00S C020 H020 120.1 . . ?
C01S C020 H020 120.1 . . ?
C01N C021 C01Y 123.2(3) . . ?
C01N C021 H021 118.4 . . ?
C01Y C021 H021 118.4 . . ?
C01T C022 C01W 120.2(3) . . ?
C01T C022 C023 109.3(3) . . ?
C01W C022 C023 130.5(3) . . ?
C01D C023 C02A 108.2(2) . . ?
C01H C023 C01D 111.8(2) . . ?
C01H C023 C02A 110.7(3) . . ?
C022 C023 C01D 101.1(3) . . ?
C022 C023 C01H 112.0(2) . . ?
C022 C023 C02A 112.6(2) . . ?
C00W C024 N00L 109.7(3) . . ?
C01G C024 N00L 129.3(3) . . ?
C01G C024 C00W 120.8(3) . . ?
C01S C025 C02B 118.0(3) . . ?
C01S C025 C02T 121.6(4) . . ?
C02B C025 C02T 120.3(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
N00M C027 C029 110.1(3) . . ?
N00M C027 C02Q 119.5(3) . . ?
C029 C027 C02Q 130.4(3) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C01K C029 N00H 127.3(3) . . ?
C01K C029 C027 106.4(3) . . ?
C027 C029 N00H 126.4(3) . . ?
C00W C02A C01B 101.7(2) . . ?
C00W C02A C01U 110.8(2) . . ?
C00W C02A C023 112.2(2) . . ?
C01B C02A C01U 110.7(2) . . ?
C01B C02A C023 108.7(2) . . ?
C01U C02A C023 112.2(2) . . ?
C01L C02B C025 120.4(4) . . ?
C01L C02B H02B 119.8 . . ?
C025 C02B H02B 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C25 C24 H24 118.9 . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C01Q C02E H02E 120.0 . . ?
C02F C02E C01Q 120.0(3) . . ?
C02F C02E H02E 120.0 . . ?
C01G C02F H02F 119.0 . . ?
C02E C02F C01G 122.1(3) . . ?
C02E C02F H02F 119.0 . . ?
C01J C02G C01U 112.0(3) . . ?
C01J C02G C01X 108.1(2) . . ?
C01J C02G H02G 108.5 . . ?
C01U C02G C01X 111.3(2) . . ?
C01U C02G H02G 108.5 . . ?
C01X C02G H02G 108.5 . . ?
O00F C02H N00L 111.1(3) . . ?
O01R C02H O00F 125.0(4) . . ?
O01R C02H N00L 122.6(3) . . ?
O00F C02I C02Y 113.0(4) . . ?
O00F C02I C032 104.3(4) . . ?
C02X C02I O00F 107.6(4) . . ?
C02X C02I C02Y 112.1(5) . . ?
C02X C02I C032 108.9(5) . . ?
C032 C02I C02Y 110.5(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C34 H34A 109.5 . . ?
C12 C34 H34B 109.5 . . ?
C12 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N00G C02N H02A 109.1 . . ?
N00G C02N H02C 109.1 . . ?
N00G C02N C02V 112.5(4) . . ?
H02A C02N H02C 107.8 . . ?
C02V C02N H02A 109.1 . . ?
C02V C02N H02C 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C027 C02Q H02D 109.5 . . ?
C027 C02Q H02H 109.5 . . ?
C027 C02Q H02I 109.5 . . ?
H02D C02Q H02H 109.5 . . ?
H02D C02Q H02I 109.5 . . ?
H02H C02Q H02I 109.5 . . ?
C01N C02R H02J 109.5 . . ?
C01N C02R H02K 109.5 . . ?
C01N C02R H02L 109.5 . . ?
H02J C02R H02K 109.5 . . ?
H02J C02R H02L 109.5 . . ?
H02K C02R H02L 109.5 . . ?
N2 C32 H32 121.2 . . ?
C33 C32 N2 117.6(5) . . ?
C33 C32 H32 121.2 . . ?
C025 C02T H02M 109.5 . . ?
C025 C02T H02N 109.5 . . ?
C025 C02T H02O 109.5 . . ?
H02M C02T H02N 109.5 . . ?
H02M C02T H02O 109.5 . . ?
H02N C02T H02O 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C02N C02V H02P 109.5 . . ?
C02N C02V H02Q 109.5 . . ?
C02N C02V H02R 109.5 . . ?
H02P C02V H02Q 109.5 . . ?
H02P C02V H02R 109.5 . . ?
H02Q C02V H02R 109.5 . . ?
C02I C02X H02S 109.5 . . ?
C02I C02X H02T 109.5 . . ?
C02I C02X H02U 109.5 . . ?
H02S C02X H02T 109.5 . . ?
H02S C02X H02U 109.5 . . ?
H02T C02X H02U 109.5 . . ?
C02I C02Y H02V 109.5 . . ?
C02I C02Y H02W 109.5 . . ?
C02I C02Y H02X 109.5 . . ?
H02V C02Y H02W 109.5 . . ?
H02V C02Y H02X 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
C02I C032 H03A 109.5 . . ?
C02I C032 H03B 109.5 . . ?
C02I C032 H03C 109.5 . . ?
H03A C032 H03B 109.5 . . ?
H03A C032 H03C 109.5 . . ?
H03B C032 H03C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.036 0.500 9.3 0.0 ?
2 0.000 0.549 -0.573 1147.2 270.2 ?
3 0.500 0.049 -0.043 1147.2 270.2 ?
4 0.500 0.464 0.500 9.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_full_min 0.678
