# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2278431'
loop_
_audit_author_name
_audit_author_address
'Hu xueqing'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-07-01 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 Br N2 O2'
_chemical_formula_sum            'C38 H33 Br N2 O2'
_chemical_formula_weight         629.57
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7215(5)
_cell_length_b                   15.7043(6)
_cell_length_c                   16.4829(6)
_cell_angle_alpha                99.0400(10)
_cell_angle_beta                 90.0390(10)
_cell_angle_gamma                111.104(2)
_cell_volume                     3028.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8624.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.782
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8698
_reflns_number_total             13858
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13858
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+2.0765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C40 \\sim C41-C40 \\sim C78-C40 \\sim C42-C40 \\sim C79-C40 \\sim C39-C40
 with sigma of 0.02
 C39-C42 \\sim C39-C41 \\sim C42-C41
 with sigma of 0.02
 C78-C79 \\sim C78-C77 \\sim C79-C77
 with sigma of 0.02
 Br1A-C22 \\sim Br1-C22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C39 \\sim C79 \\sim C42 \\sim C78 \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C39) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br1) = Uanis(Br1A)
4. Others
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
 Sof(Br1A)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C12(H12), C15(H15), C57(H57), C51(H51), C17(H17), C13(H13),
 C53(H53), C50(H50), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C16(H16A,H16B), C56(H56A,H56B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C76(H76), C70(H70), C6(H6), C21(H21), C9(H9), C38(H38), C33(H33), C62(H62),
 C65(H65), C75(H75), C59(H59), C35(H35), C71(H71), C32(H32), C37(H37), C7(H7),
 C73(H73), C8(H8), C72(H72), C36(H36), C27(H27), C47(H47), C24(H24), C45(H45),
 C44(H44), C46(H46), C63(H63), C64(H64), C25(H25), C26(H26)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.82887(4) 0.66534(3) -0.09821(2) 0.05185(14) Uani 1 1 d . . . . .
Br1 Br 0.66633(6) 0.35057(16) 0.50472(6) 0.0446(3) Uani 0.906(7) 1 d D . P A 1
O1 O 0.6870(2) 0.16821(16) 0.97102(14) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.8319(2) 0.48281(16) 1.04560(14) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.8276(2) 0.81442(18) 0.43421(14) 0.0454(7) Uani 1 1 d . . . . .
O3 O 0.6524(2) 0.49919(17) 0.38534(16) 0.0479(7) Uani 1 1 d . . . . .
N4 N 1.0499(3) 0.8609(2) 0.29458(16) 0.0347(7) Uani 1 1 d . . . . .
N1 N 0.7450(2) 0.32402(18) 1.02223(15) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.7542(3) 0.6558(2) 0.42400(16) 0.0326(7) Uani 1 1 d . . . . .
N2 N 0.4489(3) 0.1401(2) 0.83228(16) 0.0359(7) Uani 1 1 d . . . . .
C18 C 0.7095(3) 0.2952(2) 0.81344(17) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.655683 0.269718 0.855486 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8469(3) 0.2805(2) 0.91538(18) 0.0282(7) Uani 1 1 d . . . . .
H12 H 0.904932 0.252920 0.923788 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8255(3) 0.4076(2) 1.00850(18) 0.0298(7) Uani 1 1 d . . . . .
C69 C 0.9485(3) 0.9630(2) 0.28643(18) 0.0287(7) Uani 1 1 d . . . . .
C20 C 0.6485(3) 0.2569(2) 0.72917(18) 0.0268(7) Uani 1 1 d . . . . .
C67 C 0.9395(3) 0.8337(2) 0.16857(18) 0.0274(7) Uani 1 1 d . . . . .
C11 C 0.7503(3) 0.2464(2) 0.96990(18) 0.0297(8) Uani 1 1 d . . . . .
C74 C 0.9979(3) 1.0160(2) 0.36409(19) 0.0307(8) Uani 1 1 d . . . . .
C15 C 0.8863(3) 0.4232(2) 0.86192(19) 0.0321(8) Uani 1 1 d . . . . .
H15 H 0.937864 0.488429 0.861130 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5611(3) 0.1719(2) 0.71541(18) 0.0278(7) Uani 1 1 d . . . . .
C66 C 0.9962(3) 0.8740(2) 0.10070(19) 0.0310(8) Uani 1 1 d . . . . .
C76 C 1.0935(3) 0.9111(3) 0.3703(2) 0.0378(9) Uani 1 1 d . . . . .
H76 H 1.141677 0.891325 0.400395 0.045 Uiso 1 1 calc R U . . .
C68 C 0.9809(3) 0.8872(2) 0.25412(18) 0.0286(7) Uani 1 1 d . . . . .
C31 C 0.5565(3) 0.0422(2) 0.79188(19) 0.0310(8) Uani 1 1 d . . . . .
C30 C 0.5206(3) 0.1164(2) 0.78343(18) 0.0290(7) Uani 1 1 d . . . . .
C57 C 0.7938(3) 0.7069(2) 0.22870(18) 0.0293(7) Uani 1 1 d . . . . .
H57 H 0.850348 0.725558 0.276549 0.035 Uiso 1 1 calc R U . . .
C61 C 0.9628(3) 0.8245(3) 0.01849(19) 0.0329(8) Uani 1 1 d . . . . .
C58 C 0.8533(3) 0.7482(2) 0.15587(18) 0.0284(7) Uani 1 1 d . . . . .
C70 C 0.8709(3) 0.9884(2) 0.2435(2) 0.0350(8) Uani 1 1 d . . . . .
H70 H 0.837122 0.953445 0.191536 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7615(3) 0.4029(2) 0.83869(19) 0.0305(8) Uani 1 1 d . . . . .
H19A H 0.754168 0.433836 0.792229 0.037 Uiso 1 1 calc R U . . .
H19B H 0.724192 0.424105 0.886124 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6530(3) 0.3217(2) 1.07342(19) 0.0308(8) Uani 1 1 d . . . . .
C51 C 0.6628(3) 0.7200(2) 0.3410(2) 0.0328(8) Uani 1 1 d . . . . .
H51 H 0.609697 0.750918 0.362434 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6682(3) 0.5795(3) 0.3801(2) 0.0359(8) Uani 1 1 d . . . . .
C17 C 0.8140(3) 0.2673(2) 0.82282(18) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.806431 0.205618 0.790679 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5034(3) 0.1340(2) 0.63572(19) 0.0313(8) Uani 1 1 d . . . . .
C6 C 0.5675(3) 0.3340(2) 1.1998(2) 0.0392(9) Uani 1 1 d . . . . .
H6 H 0.569274 0.339420 1.258012 0.047 Uiso 1 1 calc R U . . .
C52 C 0.7576(3) 0.7406(3) 0.40349(19) 0.0334(8) Uani 1 1 d . . . . .
C5 C 0.6615(3) 0.3251(2) 1.15913(19) 0.0312(8) Uani 1 1 d . . . . .
C13 C 0.8972(3) 0.3868(2) 0.94210(19) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.977933 0.408101 0.962840 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6803(3) 0.3067(2) 0.66257(19) 0.0306(8) Uani 1 1 d . . . . .
H21 H 0.740580 0.365135 0.671097 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5370(3) 0.1854(3) 0.56927(18) 0.0340(8) Uani 1 1 d . . . . .
C22 C 0.6257(3) 0.2721(3) 0.58698(19) 0.0343(8) Uani 1 1 d D . . . .
C53 C 0.6969(3) 0.7415(2) 0.25411(19) 0.0313(8) Uani 1 1 d . . . . .
H53 H 0.711271 0.806821 0.247105 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9103(3) 0.3498(2) 0.79877(19) 0.0351(8) Uani 1 1 d . . . . .
H16A H 0.900440 0.357626 0.741159 0.042 Uiso 1 1 calc R U . . .
H16B H 0.985652 0.347145 0.809018 0.042 Uiso 1 1 calc R U . . .
C56 C 0.7331(3) 0.6004(2) 0.2150(2) 0.0363(9) Uani 1 1 d . . . . .
H56A H 0.738613 0.572538 0.157669 0.044 Uiso 1 1 calc R U . . .
H56B H 0.765958 0.572484 0.253121 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8424(3) 0.6470(2) 0.4724(2) 0.0365(8) Uani 1 1 d . . . . .
C9 C 0.5577(3) 0.3219(3) 1.0330(2) 0.0404(9) Uani 1 1 d . . . . .
H9 H 0.555119 0.318069 0.974892 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6348(3) 0.0201(2) 0.7411(2) 0.0365(8) Uani 1 1 d . . . . .
H38 H 0.666410 0.056108 0.699769 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8741(3) 0.7380(3) 0.00916(19) 0.0346(8) Uani 1 1 d . . . . .
C33 C 0.4321(3) 0.0134(3) 0.9038(2) 0.0412(9) Uani 1 1 d . . . . .
H33 H 0.398333 -0.021302 0.945468 0.049 Uiso 1 1 calc R U . . .
C62 C 1.0231(3) 0.8646(3) -0.0471(2) 0.0410(9) Uani 1 1 d . . . . .
H62 H 1.001390 0.833145 -0.102101 0.049 Uiso 1 1 calc R U . . .
C65 C 1.0876(3) 0.9593(3) 0.1127(2) 0.0413(9) Uani 1 1 d . . . . .
H65 H 1.110848 0.992783 0.166930 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6024(3) 0.6135(2) 0.3263(2) 0.0380(9) Uani 1 1 d . . . . .
H50 H 0.522093 0.595700 0.341284 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8372(3) 0.6414(3) 0.5565(2) 0.0393(9) Uani 1 1 d . . . . .
C75 C 1.0731(3) 0.9872(3) 0.4057(2) 0.0378(9) Uani 1 1 d . . . . .
H75 H 1.108903 1.020716 0.457639 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8215(3) 0.7005(2) 0.07382(19) 0.0346(8) Uani 1 1 d . . . . .
H59 H 0.762437 0.641346 0.063985 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5435(4) -0.0865(3) 0.8613(2) 0.0474(10) Uani 1 1 d . . . . .
H35 H 0.513244 -0.123329 0.902324 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5952(3) 0.6683(2) 0.2012(2) 0.0377(9) Uani 1 1 d . . . . .
H54A H 0.522772 0.675303 0.215186 0.045 Uiso 1 1 calc R U . . .
H54B H 0.604738 0.666357 0.141416 0.045 Uiso 1 1 calc R U . . .
C71 C 0.8446(4) 1.0630(3) 0.2765(2) 0.0429(9) Uani 1 1 d . . . . .
H71 H 0.792060 1.079478 0.247581 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5092(3) -0.0114(2) 0.8536(2) 0.0372(8) Uani 1 1 d . . . . .
C32 C 0.4065(3) 0.0877(3) 0.8921(2) 0.0401(9) Uani 1 1 d . . . . .
H32 H 0.355841 0.104334 0.927720 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6660(4) -0.0524(3) 0.7503(2) 0.0449(10) Uani 1 1 d . . . . .
H37 H 0.719449 -0.066594 0.715891 0.054 Uiso 1 1 calc R U . . .
C55 C 0.6096(3) 0.5859(2) 0.2327(2) 0.0393(9) Uani 1 1 d . . . . .
H55 H 0.553451 0.523954 0.207772 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4736(4) 0.3354(3) 1.1595(2) 0.0445(10) Uani 1 1 d . . . . .
H7 H 0.413056 0.341931 1.190293 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9683(3) 1.0925(2) 0.3965(2) 0.0417(9) Uani 1 1 d . . . . .
H73 H 1.000136 1.127832 0.448840 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7596(3) 0.3182(2) 1.20901(19) 0.0351(8) Uani 1 1 d . . . . .
C8 C 0.4665(3) 0.3274(3) 1.0755(2) 0.0467(10) Uani 1 1 d . . . . .
H8 H 0.400440 0.325816 1.047349 0.056 Uiso 1 1 calc R U . . .
C72 C 0.8952(4) 1.1159(3) 0.3537(2) 0.0461(10) Uani 1 1 d . . . . .
H72 H 0.877569 1.168446 0.375588 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6187(4) -0.1063(3) 0.8112(3) 0.0519(11) Uani 1 1 d . . . . .
H36 H 0.639847 -0.157270 0.817119 0.062 Uiso 1 1 calc R U . . .
C27 C 0.4121(4) 0.0487(3) 0.6209(2) 0.0453(10) Uani 1 1 d . . . . .
H27 H 0.389922 0.013829 0.664248 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9344(4) 0.6431(3) 0.4295(2) 0.0493(11) Uani 1 1 d . . . . .
H47 H 0.935509 0.648297 0.372834 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7427(4) 0.6492(3) 0.6119(2) 0.0500(11) Uani 1 1 d D . . . .
C24 C 0.4750(4) 0.1474(3) 0.4920(2) 0.0461(10) Uani 1 1 d . . . . .
H24 H 0.495782 0.180118 0.447148 0.055 Uiso 1 1 calc R U . . .
C45 C 1.0203(4) 0.6238(3) 0.5484(3) 0.0571(12) Uani 1 1 d . . . . .
H45 H 1.080455 0.614424 0.575044 0.069 Uiso 1 1 calc R U . . .
C44 C 0.9304(4) 0.6293(3) 0.5915(2) 0.0509(11) Uani 1 1 d . . . . .
H44 H 0.931087 0.624582 0.648286 0.061 Uiso 1 1 calc R U . . .
C46 C 1.0237(4) 0.6320(3) 0.4664(3) 0.0597(12) Uani 1 1 d . . . . .
H46 H 1.086523 0.629876 0.436185 0.072 Uiso 1 1 calc R U . . .
C63 C 1.1100(4) 0.9458(3) -0.0329(2) 0.0516(11) Uani 1 1 d . . . . .
H63 H 1.149509 0.970563 -0.077811 0.062 Uiso 1 1 calc R U . . .
C64 C 1.1437(4) 0.9948(3) 0.0476(2) 0.0511(11) Uani 1 1 d . . . . .
H64 H 1.205224 1.052527 0.056778 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3873(4) 0.0659(3) 0.4810(2) 0.0590(12) Uani 1 1 d . . . . .
H25 H 0.347007 0.042484 0.428828 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8401(4) 0.4152(3) 1.2451(3) 0.0669(14) Uani 1 1 d . . . . .
H4A H 0.865624 0.451348 1.200702 0.100 Uiso 1 1 calc R U . . .
H4B H 0.905467 0.411302 1.273570 0.100 Uiso 1 1 calc R U . . .
H4C H 0.801201 0.445463 1.284194 0.100 Uiso 1 1 calc R U . . .
C26 C 0.3542(4) 0.0147(3) 0.5456(3) 0.0602(12) Uani 1 1 d . . . . .
H26 H 0.292448 -0.042812 0.536985 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7143(4) 0.2650(4) 1.2801(3) 0.0697(15) Uani 1 1 d . . . . .
H3A H 0.679489 0.299827 1.318420 0.105 Uiso 1 1 calc R U . . .
H3B H 0.776648 0.257265 1.309059 0.105 Uiso 1 1 calc R U . . .
H3C H 0.657785 0.204046 1.257974 0.105 Uiso 1 1 calc R U . . .
C1 C 0.8257(5) 0.2655(4) 1.1599(2) 0.0778(18) Uani 1 1 d . . . . .
H1A H 0.772832 0.208455 1.127169 0.117 Uiso 1 1 calc R U . . .
H1B H 0.872654 0.249999 1.197935 0.117 Uiso 1 1 calc R U . . .
H1C H 0.874007 0.304277 1.123260 0.117 Uiso 1 1 calc R U . . .
C41 C 0.7313(10) 0.5835(7) 0.6767(6) 0.060(3) Uani 0.595(13) 1 d D U P B 1
H41A H 0.797474 0.609626 0.715832 0.091 Uiso 0.595(13) 1 calc R U P B 1
H41B H 0.726467 0.522357 0.648298 0.091 Uiso 0.595(13) 1 calc R U P B 1
H41C H 0.662942 0.577470 0.706305 0.091 Uiso 0.595(13) 1 calc R U P B 1
C42 C 0.7688(12) 0.7457(6) 0.6524(9) 0.092(4) Uani 0.595(13) 1 d D U P B 1
H42A H 0.704953 0.749921 0.683851 0.139 Uiso 0.595(13) 1 calc R U P B 1
H42B H 0.782378 0.785887 0.610628 0.139 Uiso 0.595(13) 1 calc R U P B 1
H42C H 0.836368 0.765576 0.689738 0.139 Uiso 0.595(13) 1 calc R U P B 1
C39 C 0.6237(7) 0.6076(10) 0.5659(5) 0.079(3) Uani 0.595(13) 1 d D U P B 1
H39A H 0.565683 0.600145 0.606026 0.118 Uiso 0.595(13) 1 calc R U P B 1
H39B H 0.613586 0.547083 0.533142 0.118 Uiso 0.595(13) 1 calc R U P B 1
H39C H 0.617097 0.649286 0.529431 0.118 Uiso 0.595(13) 1 calc R U P B 1
C77 C 0.6833(17) 0.5665(10) 0.6497(12) 0.093(6) Uani 0.405(13) 1 d D U P B 2
H77A H 0.737978 0.553087 0.682462 0.140 Uiso 0.405(13) 1 calc R U P B 2
H77B H 0.645965 0.513403 0.606307 0.140 Uiso 0.405(13) 1 calc R U P B 2
H77C H 0.626790 0.578434 0.685334 0.140 Uiso 0.405(13) 1 calc R U P B 2
C79 C 0.6534(13) 0.6822(15) 0.5772(8) 0.089(5) Uani 0.405(13) 1 d D U P B 2
H79A H 0.601532 0.688043 0.619778 0.133 Uiso 0.405(13) 1 calc R U P B 2
H79B H 0.610775 0.636969 0.529577 0.133 Uiso 0.405(13) 1 calc R U P B 2
H79C H 0.691291 0.742414 0.560177 0.133 Uiso 0.405(13) 1 calc R U P B 2
C78 C 0.8036(14) 0.7324(10) 0.6854(9) 0.069(5) Uani 0.405(13) 1 d D U P B 2
H78A H 0.852582 0.786146 0.662785 0.103 Uiso 0.405(13) 1 calc R U P B 2
H78B H 0.848999 0.713234 0.721514 0.103 Uiso 0.405(13) 1 calc R U P B 2
H78C H 0.746440 0.748910 0.717001 0.103 Uiso 0.405(13) 1 calc R U P B 2
Br1A Br 0.6687(7) 0.3184(11) 0.4948(5) 0.0446(3) Uani 0.094(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C60 1.912(3) . ?
Br1 C22 1.922(3) . ?
O1 C11 1.205(4) . ?
O2 C14 1.216(4) . ?
O4 C52 1.210(4) . ?
O3 C49 1.221(4) . ?
N4 C76 1.364(4) . ?
N4 C68 1.317(4) . ?
N1 C14 1.396(4) . ?
N1 C11 1.400(4) . ?
N1 C10 1.437(4) . ?
N3 C49 1.392(5) . ?
N3 C52 1.410(4) . ?
N3 C48 1.437(4) . ?
N2 C30 1.330(4) . ?
N2 C32 1.370(4) . ?
C18 H18 1.0000 . ?
C18 C20 1.514(4) . ?
C18 C19 1.563(4) . ?
C18 C17 1.557(4) . ?
C12 H12 1.0000 . ?
C12 C11 1.512(5) . ?
C12 C17 1.544(4) . ?
C12 C13 1.546(5) . ?
C14 C13 1.497(4) . ?
C69 C74 1.419(4) . ?
C69 C68 1.423(4) . ?
C69 C70 1.416(5) . ?
C20 C29 1.381(5) . ?
C20 C21 1.422(4) . ?
C67 C66 1.438(4) . ?
C67 C68 1.510(4) . ?
C67 C58 1.379(5) . ?
C74 C75 1.414(5) . ?
C74 C73 1.412(5) . ?
C15 H15 1.0000 . ?
C15 C19 1.538(5) . ?
C15 C13 1.545(4) . ?
C15 C16 1.543(4) . ?
C29 C30 1.505(4) . ?
C29 C28 1.434(4) . ?
C66 C61 1.432(5) . ?
C66 C65 1.407(5) . ?
C76 H76 0.9500 . ?
C76 C75 1.358(5) . ?
C31 C30 1.423(4) . ?
C31 C38 1.405(5) . ?
C31 C34 1.417(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.525(4) . ?
C57 C53 1.550(4) . ?
C57 C56 1.548(5) . ?
C61 C60 1.405(5) . ?
C61 C62 1.422(4) . ?
C58 C59 1.420(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.365(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C10 C5 1.408(4) . ?
C10 C9 1.384(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.494(5) . ?
C51 C53 1.549(4) . ?
C51 C50 1.547(5) . ?
C49 C50 1.498(5) . ?
C17 H17 1.0000 . ?
C17 C16 1.535(5) . ?
C28 C23 1.437(4) . ?
C28 C27 1.406(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.410(5) . ?
C6 C7 1.374(6) . ?
C5 C2 1.539(5) . ?
C13 H13 1.0000 . ?
C21 H21 0.9500 . ?
C21 C22 1.358(5) . ?
C23 C22 1.407(5) . ?
C23 C24 1.422(5) . ?
C22 Br1A 1.788(7) . ?
C53 H53 1.0000 . ?
C53 C54 1.539(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.539(5) . ?
C48 C43 1.402(5) . ?
C48 C47 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.363(5) . ?
C60 C59 1.359(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(5) . ?
C33 C32 1.360(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.339(6) . ?
C65 H65 0.9500 . ?
C65 C64 1.369(5) . ?
C50 H50 1.0000 . ?
C50 C55 1.547(5) . ?
C43 C40 1.538(5) . ?
C43 C44 1.404(6) . ?
C75 H75 0.9500 . ?
C59 H59 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.420(5) . ?
C35 C36 1.352(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.536(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.416(5) . ?
C32 H32 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.410(5) . ?
C55 H55 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.371(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.351(5) . ?
C2 C4 1.521(6) . ?
C2 C3 1.538(5) . ?
C2 C1 1.529(5) . ?
C8 H8 0.9500 . ?
C72 H72 0.9500 . ?
C36 H36 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.369(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.366(6) . ?
C40 C41 1.569(8) . ?
C40 C42 1.474(9) . ?
C40 C39 1.557(9) . ?
C40 C77 1.480(12) . ?
C40 C79 1.551(11) . ?
C40 C78 1.595(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.347(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.369(6) . ?
C45 C46 1.377(6) . ?
C44 H44 0.9500 . ?
C46 H46 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.406(6) . ?
C64 H64 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.407(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C26 H26 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C68 N4 C76 117.3(3) . . ?
C14 N1 C11 113.6(3) . . ?
C14 N1 C10 121.5(3) . . ?
C11 N1 C10 123.8(3) . . ?
C49 N3 C52 113.1(3) . . ?
C49 N3 C48 122.5(3) . . ?
C52 N3 C48 123.4(3) . . ?
C30 N2 C32 117.0(3) . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 117.3(2) . . ?
C20 C18 C17 112.3(2) . . ?
C19 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C17 C18 C19 102.2(3) . . ?
C11 C12 H12 110.5 . . ?
C11 C12 C17 115.8(3) . . ?
C11 C12 C13 105.4(2) . . ?
C17 C12 H12 110.5 . . ?
C17 C12 C13 103.8(2) . . ?
C13 C12 H12 110.5 . . ?
O2 C14 N1 123.5(3) . . ?
O2 C14 C13 128.2(3) . . ?
N1 C14 C13 108.3(3) . . ?
C74 C69 C68 118.4(3) . . ?
C70 C69 C74 119.0(3) . . ?
C70 C69 C68 122.6(3) . . ?
C29 C20 C18 120.3(3) . . ?
C29 C20 C21 118.6(3) . . ?
C21 C20 C18 121.1(3) . . ?
C66 C67 C68 117.3(3) . . ?
C58 C67 C66 121.1(3) . . ?
C58 C67 C68 121.5(3) . . ?
O1 C11 N1 123.9(3) . . ?
O1 C11 C12 128.7(3) . . ?
N1 C11 C12 107.4(3) . . ?
C75 C74 C69 117.2(3) . . ?
C73 C74 C69 119.2(3) . . ?
C73 C74 C75 123.5(3) . . ?
C19 C15 H15 114.6 . . ?
C19 C15 C13 110.2(3) . . ?
C19 C15 C16 101.3(3) . . ?
C13 C15 H15 114.6 . . ?
C16 C15 H15 114.6 . . ?
C16 C15 C13 99.9(3) . . ?
C20 C29 C30 121.6(3) . . ?
C20 C29 C28 121.0(3) . . ?
C28 C29 C30 117.3(3) . . ?
C61 C66 C67 119.5(3) . . ?
C65 C66 C67 121.9(3) . . ?
C65 C66 C61 118.5(3) . . ?
N4 C76 H76 117.6 . . ?
C75 C76 N4 124.7(3) . . ?
C75 C76 H76 117.6 . . ?
N4 C68 C69 123.3(3) . . ?
N4 C68 C67 115.9(3) . . ?
C69 C68 C67 120.8(3) . . ?
C38 C31 C30 122.5(3) . . ?
C38 C31 C34 119.8(3) . . ?
C34 C31 C30 117.7(3) . . ?
N2 C30 C29 116.0(3) . . ?
N2 C30 C31 123.5(3) . . ?
C31 C30 C29 120.5(3) . . ?
C58 C57 H57 108.5 . . ?
C58 C57 C53 111.9(2) . . ?
C58 C57 C56 116.5(3) . . ?
C53 C57 H57 108.5 . . ?
C56 C57 H57 108.5 . . ?
C56 C57 C53 102.4(3) . . ?
C60 C61 C66 116.9(3) . . ?
C60 C61 C62 124.8(3) . . ?
C62 C61 C66 118.2(4) . . ?
C67 C58 C57 120.3(3) . . ?
C67 C58 C59 118.4(3) . . ?
C59 C58 C57 121.3(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
C18 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C15 C19 C18 104.0(3) . . ?
C15 C19 H19A 111.0 . . ?
C15 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
C5 C10 N1 122.6(3) . . ?
C9 C10 N1 114.9(3) . . ?
C9 C10 C5 122.4(3) . . ?
C52 C51 H51 110.4 . . ?
C52 C51 C53 116.2(3) . . ?
C52 C51 C50 105.5(3) . . ?
C53 C51 H51 110.4 . . ?
C50 C51 H51 110.4 . . ?
C50 C51 C53 103.6(3) . . ?
O3 C49 N3 124.3(3) . . ?
O3 C49 C50 127.3(4) . . ?
N3 C49 C50 108.4(3) . . ?
C18 C17 H17 114.7 . . ?
C12 C17 C18 108.6(2) . . ?
C12 C17 H17 114.7 . . ?
C16 C17 C18 102.4(3) . . ?
C16 C17 C12 99.9(3) . . ?
C16 C17 H17 114.7 . . ?
C29 C28 C23 119.4(3) . . ?
C27 C28 C29 122.0(3) . . ?
C27 C28 C23 118.6(3) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C7 C6 C5 123.5(3) . . ?
O4 C52 N3 122.7(3) . . ?
O4 C52 C51 129.5(3) . . ?
N3 C52 C51 107.9(3) . . ?
C10 C5 C6 113.9(3) . . ?
C10 C5 C2 126.4(3) . . ?
C6 C5 C2 119.6(3) . . ?
C12 C13 H13 111.2 . . ?
C14 C13 C12 105.2(3) . . ?
C14 C13 C15 114.5(3) . . ?
C14 C13 H13 111.2 . . ?
C15 C13 C12 103.1(3) . . ?
C15 C13 H13 111.2 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C22 C23 C28 117.1(3) . . ?
C22 C23 C24 124.9(3) . . ?
C24 C23 C28 117.8(4) . . ?
C21 C22 Br1 117.2(3) . . ?
C21 C22 C23 122.8(3) . . ?
C21 C22 Br1A 125.7(5) . . ?
C23 C22 Br1 119.8(2) . . ?
C23 C22 Br1A 110.8(5) . . ?
C57 C53 H53 114.6 . . ?
C51 C53 C57 109.1(3) . . ?
C51 C53 H53 114.6 . . ?
C54 C53 C57 102.0(3) . . ?
C54 C53 C51 100.2(3) . . ?
C54 C53 H53 114.6 . . ?
C15 C16 H16A 112.8 . . ?
C15 C16 H16B 112.8 . . ?
C17 C16 C15 94.8(2) . . ?
C17 C16 H16A 112.8 . . ?
C17 C16 H16B 112.8 . . ?
H16A C16 H16B 110.2 . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C55 C56 C57 104.2(3) . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C43 C48 N3 123.6(3) . . ?
C47 C48 N3 114.8(3) . . ?
C47 C48 C43 121.6(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C31 C38 H38 119.6 . . ?
C37 C38 C31 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C61 C60 Br2 119.4(2) . . ?
C59 C60 Br2 117.5(3) . . ?
C59 C60 C61 123.0(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.4 . . ?
C66 C65 H65 119.4 . . ?
C64 C65 C66 121.1(4) . . ?
C64 C65 H65 119.4 . . ?
C51 C50 H50 111.0 . . ?
C51 C50 C55 103.0(3) . . ?
C49 C50 C51 105.2(3) . . ?
C49 C50 H50 111.0 . . ?
C49 C50 C55 115.0(3) . . ?
C55 C50 H50 111.0 . . ?
C48 C43 C40 126.7(4) . . ?
C48 C43 C44 114.6(3) . . ?
C44 C43 C40 118.7(3) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(3) . . ?
C76 C75 H75 120.5 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59 119.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C53 C54 H54A 112.8 . . ?
C53 C54 H54B 112.8 . . ?
H54A C54 H54B 110.3 . . ?
C55 C54 C53 94.6(3) . . ?
C55 C54 H54A 112.8 . . ?
C55 C54 H54B 112.8 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C31 C34 C35 117.9(3) . . ?
C33 C34 C31 118.2(3) . . ?
C33 C34 C35 123.9(3) . . ?
N2 C32 H32 117.8 . . ?
C33 C32 N2 124.4(3) . . ?
C33 C32 H32 117.8 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C56 C55 C50 108.9(3) . . ?
C56 C55 H55 114.7 . . ?
C50 C55 H55 114.7 . . ?
C54 C55 C56 101.7(3) . . ?
C54 C55 C50 100.4(3) . . ?
C54 C55 H55 114.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C74 C73 H73 119.8 . . ?
C72 C73 C74 120.5(3) . . ?
C72 C73 H73 119.8 . . ?
C4 C2 C5 109.2(3) . . ?
C4 C2 C3 108.6(3) . . ?
C4 C2 C1 109.2(4) . . ?
C3 C2 C5 110.1(3) . . ?
C1 C2 C5 114.4(3) . . ?
C1 C2 C3 105.1(3) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 C9 118.2(4) . . ?
C7 C8 H8 120.9 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.6 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.1 . . ?
C48 C47 H47 119.1 . . ?
C46 C47 C48 121.8(4) . . ?
C46 C47 H47 119.1 . . ?
C43 C40 C41 107.1(5) . . ?
C43 C40 C39 113.0(4) . . ?
C43 C40 C79 117.9(5) . . ?
C43 C40 C78 105.6(7) . . ?
C42 C40 C43 110.9(6) . . ?
C42 C40 C41 111.4(6) . . ?
C42 C40 C39 111.6(6) . . ?
C39 C40 C41 102.4(5) . . ?
C77 C40 C43 115.1(9) . . ?
C77 C40 C79 108.5(8) . . ?
C77 C40 C78 107.0(8) . . ?
C79 C40 C78 101.3(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C43 C44 H44 118.2 . . ?
C45 C44 C43 123.6(4) . . ?
C45 C44 H44 118.2 . . ?
C47 C46 C45 118.4(4) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 120.9(3) . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C77 H77A 109.5 . . ?
C40 C77 H77B 109.5 . . ?
C40 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C40 C79 H79A 109.5 . . ?
C40 C79 H79B 109.5 . . ?
C40 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C40 C78 H78A 109.5 . . ?
C40 C78 H78B 109.5 . . ?
C40 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 C60 C59 C58 177.4(2) . . . . ?
O2 C14 C13 C12 -177.4(3) . . . . ?
O2 C14 C13 C15 -64.9(5) . . . . ?
O3 C49 C50 C51 -177.0(3) . . . . ?
O3 C49 C50 C55 -64.3(5) . . . . ?
N4 C76 C75 C74 2.8(6) . . . . ?
N1 C14 C13 C12 2.0(3) . . . . ?
N1 C14 C13 C15 114.6(3) . . . . ?
N1 C10 C5 C6 172.2(3) . . . . ?
N1 C10 C5 C2 -8.9(5) . . . . ?
N1 C10 C9 C8 -174.6(3) . . . . ?
N3 C49 C50 C51 2.1(3) . . . . ?
N3 C49 C50 C55 114.8(3) . . . . ?
N3 C48 C43 C40 -3.8(6) . . . . ?
N3 C48 C43 C44 177.6(3) . . . . ?
N3 C48 C47 C46 -178.0(4) . . . . ?
C18 C20 C29 C30 2.4(5) . . . . ?
C18 C20 C29 C28 -179.2(3) . . . . ?
C18 C20 C21 C22 179.8(3) . . . . ?
C18 C17 C16 C15 54.7(3) . . . . ?
C12 C17 C16 C15 -57.0(3) . . . . ?
C14 N1 C11 O1 -178.8(3) . . . . ?
C14 N1 C11 C12 1.4(4) . . . . ?
C14 N1 C10 C5 -87.9(4) . . . . ?
C14 N1 C10 C9 88.2(4) . . . . ?
C69 C74 C75 C76 -0.5(5) . . . . ?
C69 C74 C73 C72 -0.9(5) . . . . ?
C69 C70 C71 C72 0.4(6) . . . . ?
C20 C18 C19 C15 -125.1(3) . . . . ?
C20 C18 C17 C12 -161.7(3) . . . . ?
C20 C18 C17 C16 93.2(3) . . . . ?
C20 C29 C30 N2 82.1(4) . . . . ?
C20 C29 C30 C31 -99.4(4) . . . . ?
C20 C29 C28 C23 -0.2(5) . . . . ?
C20 C29 C28 C27 -178.2(3) . . . . ?
C20 C21 C22 Br1 174.2(2) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C20 C21 C22 Br1A -170.5(7) . . . . ?
C67 C66 C61 C60 0.5(4) . . . . ?
C67 C66 C61 C62 -177.7(3) . . . . ?
C67 C66 C65 C64 177.2(3) . . . . ?
C67 C58 C59 C60 -0.3(5) . . . . ?
C11 N1 C14 O2 177.3(3) . . . . ?
C11 N1 C14 C13 -2.2(4) . . . . ?
C11 N1 C10 C5 105.2(4) . . . . ?
C11 N1 C10 C9 -78.8(4) . . . . ?
C11 C12 C17 C18 43.6(4) . . . . ?
C11 C12 C17 C16 150.5(3) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C11 C12 C13 C15 -121.6(3) . . . . ?
C74 C69 C68 N4 3.7(5) . . . . ?
C74 C69 C68 C67 -174.4(3) . . . . ?
C74 C69 C70 C71 0.2(5) . . . . ?
C74 C73 C72 C71 1.6(6) . . . . ?
C29 C20 C21 C22 0.4(5) . . . . ?
C29 C28 C23 C22 -0.5(5) . . . . ?
C29 C28 C23 C24 -177.5(3) . . . . ?
C29 C28 C27 C26 177.2(4) . . . . ?
C66 C67 C68 N4 -98.6(3) . . . . ?
C66 C67 C68 C69 79.6(4) . . . . ?
C66 C67 C58 C57 -179.7(3) . . . . ?
C66 C67 C58 C59 0.1(5) . . . . ?
C66 C61 C60 Br2 -177.4(2) . . . . ?
C66 C61 C60 C59 -0.7(5) . . . . ?
C66 C61 C62 C63 1.0(5) . . . . ?
C66 C65 C64 C63 -0.1(6) . . . . ?
C76 N4 C68 C69 -1.6(5) . . . . ?
C76 N4 C68 C67 176.6(3) . . . . ?
C68 N4 C76 C75 -1.8(5) . . . . ?
C68 C69 C74 C75 -2.4(5) . . . . ?
C68 C69 C74 C73 178.9(3) . . . . ?
C68 C69 C70 C71 -178.6(3) . . . . ?
C68 C67 C66 C61 177.8(3) . . . . ?
C68 C67 C66 C65 0.8(5) . . . . ?
C68 C67 C58 C57 2.4(5) . . . . ?
C68 C67 C58 C59 -177.8(3) . . . . ?
C31 C38 C37 C36 0.4(6) . . . . ?
C30 N2 C32 C33 -0.7(6) . . . . ?
C30 C29 C28 C23 178.4(3) . . . . ?
C30 C29 C28 C27 0.4(5) . . . . ?
C30 C31 C38 C37 -179.1(4) . . . . ?
C30 C31 C34 C33 -1.5(5) . . . . ?
C30 C31 C34 C35 179.0(3) . . . . ?
C57 C58 C59 C60 179.4(3) . . . . ?
C57 C53 C54 C55 55.3(3) . . . . ?
C57 C56 C55 C50 -71.2(3) . . . . ?
C57 C56 C55 C54 34.3(3) . . . . ?
C61 C66 C65 C64 0.2(5) . . . . ?
C61 C60 C59 C58 0.6(5) . . . . ?
C61 C62 C63 C64 -0.8(6) . . . . ?
C58 C67 C66 C61 -0.2(5) . . . . ?
C58 C67 C66 C65 -177.1(3) . . . . ?
C58 C67 C68 N4 79.4(4) . . . . ?
C58 C67 C68 C69 -102.4(4) . . . . ?
C58 C57 C53 C51 -164.4(3) . . . . ?
C58 C57 C53 C54 90.2(3) . . . . ?
C58 C57 C56 C55 -121.8(3) . . . . ?
C70 C69 C74 C75 178.8(3) . . . . ?
C70 C69 C74 C73 0.1(5) . . . . ?
C70 C69 C68 N4 -177.6(3) . . . . ?
C70 C69 C68 C67 4.3(5) . . . . ?
C70 C71 C72 C73 -1.3(6) . . . . ?
C19 C18 C20 C29 -150.8(3) . . . . ?
C19 C18 C20 C21 29.8(4) . . . . ?
C19 C18 C17 C12 71.7(3) . . . . ?
C19 C18 C17 C16 -33.4(3) . . . . ?
C19 C15 C13 C12 69.8(3) . . . . ?
C19 C15 C13 C14 -44.0(4) . . . . ?
C19 C15 C16 C17 -55.5(3) . . . . ?
C10 N1 C14 O2 9.1(5) . . . . ?
C10 N1 C14 C13 -170.4(3) . . . . ?
C10 N1 C11 O1 -10.9(5) . . . . ?
C10 N1 C11 C12 169.2(3) . . . . ?
C10 C5 C2 C4 96.7(4) . . . . ?
C10 C5 C2 C3 -144.1(4) . . . . ?
C10 C5 C2 C1 -26.0(5) . . . . ?
C10 C9 C8 C7 1.8(6) . . . . ?
C51 C53 C54 C55 -56.9(3) . . . . ?
C51 C50 C55 C56 70.0(3) . . . . ?
C51 C50 C55 C54 -36.3(4) . . . . ?
C49 N3 C52 O4 -178.8(3) . . . . ?
C49 N3 C52 C51 1.5(3) . . . . ?
C49 N3 C48 C43 -92.3(4) . . . . ?
C49 N3 C48 C47 86.9(4) . . . . ?
C49 C50 C55 C56 -43.8(4) . . . . ?
C49 C50 C55 C54 -150.2(3) . . . . ?
C17 C18 C20 C29 91.2(4) . . . . ?
C17 C18 C20 C21 -88.2(3) . . . . ?
C17 C18 C19 C15 -1.8(3) . . . . ?
C17 C12 C11 O1 66.0(5) . . . . ?
C17 C12 C11 N1 -114.1(3) . . . . ?
C17 C12 C13 C14 121.0(3) . . . . ?
C17 C12 C13 C15 0.6(3) . . . . ?
C28 C29 C30 N2 -96.4(4) . . . . ?
C28 C29 C30 C31 82.1(4) . . . . ?
C28 C23 C22 Br1 -174.1(2) . . . . ?
C28 C23 C22 C21 1.1(5) . . . . ?
C28 C23 C22 Br1A 172.0(5) . . . . ?
C28 C23 C24 C25 0.2(6) . . . . ?
C28 C27 C26 C25 0.4(7) . . . . ?
C6 C5 C2 C4 -84.5(4) . . . . ?
C6 C5 C2 C3 34.6(5) . . . . ?
C6 C5 C2 C1 152.7(4) . . . . ?
C6 C7 C8 C9 -2.6(6) . . . . ?
C52 N3 C49 O3 176.8(3) . . . . ?
C52 N3 C49 C50 -2.3(4) . . . . ?
C52 N3 C48 C43 100.3(4) . . . . ?
C52 N3 C48 C47 -80.5(4) . . . . ?
C52 C51 C53 C57 43.9(4) . . . . ?
C52 C51 C53 C54 150.6(3) . . . . ?
C52 C51 C50 C49 -1.2(3) . . . . ?
C52 C51 C50 C55 -122.1(3) . . . . ?
C5 C10 C9 C8 1.4(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C13 C12 C11 O1 -179.9(3) . . . . ?
C13 C12 C11 N1 0.0(3) . . . . ?
C13 C12 C17 C18 -71.4(3) . . . . ?
C13 C12 C17 C16 35.4(3) . . . . ?
C13 C15 C19 C18 -68.9(3) . . . . ?
C13 C15 C16 C17 57.6(3) . . . . ?
C21 C20 C29 C30 -178.2(3) . . . . ?
C21 C20 C29 C28 0.2(5) . . . . ?
C23 C28 C27 C26 -0.8(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C22 C23 C24 C25 -176.6(4) . . . . ?
C53 C57 C58 C67 85.2(4) . . . . ?
C53 C57 C58 C59 -94.5(4) . . . . ?
C53 C57 C56 C55 0.7(3) . . . . ?
C53 C51 C52 O4 66.2(4) . . . . ?
C53 C51 C52 N3 -114.1(3) . . . . ?
C53 C51 C50 C49 121.3(3) . . . . ?
C53 C51 C50 C55 0.5(3) . . . . ?
C53 C54 C55 C56 -54.6(3) . . . . ?
C53 C54 C55 C50 57.4(3) . . . . ?
C16 C15 C19 C18 36.1(3) . . . . ?
C16 C15 C13 C12 -36.3(3) . . . . ?
C16 C15 C13 C14 -150.0(3) . . . . ?
C56 C57 C58 C67 -157.5(3) . . . . ?
C56 C57 C58 C59 22.8(4) . . . . ?
C56 C57 C53 C51 70.1(3) . . . . ?
C56 C57 C53 C54 -35.3(3) . . . . ?
C48 N3 C49 O3 8.2(5) . . . . ?
C48 N3 C49 C50 -170.9(3) . . . . ?
C48 N3 C52 O4 -10.3(5) . . . . ?
C48 N3 C52 C51 169.9(3) . . . . ?
C48 C43 C40 C41 146.2(6) . . . . ?
C48 C43 C40 C42 -92.0(8) . . . . ?
C48 C43 C40 C39 34.2(7) . . . . ?
C48 C43 C40 C77 119.3(10) . . . . ?
C48 C43 C40 C79 -10.7(10) . . . . ?
C48 C43 C40 C78 -123.0(8) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C48 C47 C46 C45 0.5(7) . . . . ?
C9 C10 C5 C6 -3.5(5) . . . . ?
C9 C10 C5 C2 175.3(3) . . . . ?
C38 C31 C30 N2 -178.1(3) . . . . ?
C38 C31 C30 C29 3.5(5) . . . . ?
C38 C31 C34 C33 179.3(3) . . . . ?
C38 C31 C34 C35 -0.1(5) . . . . ?
C38 C37 C36 C35 -0.8(6) . . . . ?
C60 C61 C62 C63 -177.1(4) . . . . ?
C62 C61 C60 Br2 0.7(5) . . . . ?
C62 C61 C60 C59 177.3(3) . . . . ?
C62 C63 C64 C65 0.4(6) . . . . ?
C65 C66 C61 C60 177.5(3) . . . . ?
C65 C66 C61 C62 -0.6(5) . . . . ?
C50 C51 C52 O4 -179.8(3) . . . . ?
C50 C51 C52 N3 0.0(3) . . . . ?
C50 C51 C53 C57 -71.2(3) . . . . ?
C50 C51 C53 C54 35.4(3) . . . . ?
C43 C48 C47 C46 1.2(7) . . . . ?
C75 C74 C73 C72 -179.6(4) . . . . ?
C34 C31 C30 N2 2.8(5) . . . . ?
C34 C31 C30 C29 -175.7(3) . . . . ?
C34 C31 C38 C37 0.0(6) . . . . ?
C34 C33 C32 N2 1.7(6) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C32 N2 C30 C29 176.8(3) . . . . ?
C32 N2 C30 C31 -1.7(5) . . . . ?
C32 C33 C34 C31 -0.5(6) . . . . ?
C32 C33 C34 C35 178.9(4) . . . . ?
C7 C6 C5 C10 2.7(5) . . . . ?
C7 C6 C5 C2 -176.3(3) . . . . ?
C73 C74 C75 C76 178.1(3) . . . . ?
C36 C35 C34 C31 -0.2(6) . . . . ?
C36 C35 C34 C33 -179.6(4) . . . . ?
C27 C28 C23 C22 177.6(3) . . . . ?
C27 C28 C23 C24 0.5(5) . . . . ?
C47 C48 C43 C40 177.0(4) . . . . ?
C47 C48 C43 C44 -1.6(6) . . . . ?
C40 C43 C44 C45 -178.3(4) . . . . ?
C24 C23 C22 Br1 2.8(5) . . . . ?
C24 C23 C22 C21 178.0(3) . . . . ?
C24 C23 C22 Br1A -11.2(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C44 C43 C40 C41 -35.2(7) . . . . ?
C44 C43 C40 C42 86.5(8) . . . . ?
C44 C43 C40 C39 -147.3(6) . . . . ?
C44 C43 C40 C77 -62.1(10) . . . . ?
C44 C43 C40 C79 167.8(10) . . . . ?
C44 C43 C40 C78 55.6(8) . . . . ?
C44 C45 C46 C47 -1.6(7) . . . . ?
C46 C45 C44 C43 1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_cu_230715lu_xgd_rzq_hxq_0m
_database_code_depnum_ccdc_archive 'CCDC 2283545'
loop_
_audit_author_name
_audit_author_address
'Hu xueqing'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H35 N3 O4'
_chemical_formula_sum            'C42 H35 N3 O4'
_chemical_formula_weight         645.73
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.4007(3)
_cell_length_b                   12.6971(3)
_cell_length_c                   23.0034(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3329.88(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.045
_cell_measurement_theta_min      4.328
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.9178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77740
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_min         3.843
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6000
_reflns_number_total             6111
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.094
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.3594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C20(H20), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C24(H24), C28(H28),
 C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
  C42(H42)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7079(2) 0.98234(16) 0.54833(9) 0.0546(5) Uani 1 1 d . . . . .
H1A H 0.774876 0.966097 0.523178 0.082 Uiso 1 1 calc R U . . .
H1B H 0.731587 1.034047 0.577703 0.082 Uiso 1 1 calc R U . . .
H1C H 0.643919 1.011380 0.524830 0.082 Uiso 1 1 calc R U . . .
C2 C 0.58173(16) 0.90043(13) 0.61580(7) 0.0387(4) Uani 1 1 d . . . . .
C3 C 0.53652(15) 0.80178(12) 0.64001(7) 0.0351(3) Uani 1 1 d . . . . .
C4 C 0.43752(15) 0.80054(12) 0.67749(7) 0.0362(3) Uani 1 1 d . . . . .
H4 H 0.397877 0.860872 0.692001 0.043 Uiso 1 1 calc R U . . .
C5 C 0.40878(14) 0.69862(13) 0.68921(6) 0.0343(3) Uani 1 1 d . . . . .
C6 C 0.30911(15) 0.65547(14) 0.72175(7) 0.0379(4) Uani 1 1 d . . . . .
C7 C 0.20055(19) 0.7035(2) 0.71535(10) 0.0612(6) Uani 1 1 d . . . . .
H7 H 0.192862 0.762653 0.690318 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1036(2) 0.6665(3) 0.74495(12) 0.0819(8) Uani 1 1 d . . . . .
H8 H 0.029664 0.699785 0.739795 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1133(2) 0.5817(2) 0.78184(10) 0.0692(7) Uani 1 1 d . . . . .
H9 H 0.046371 0.555977 0.801984 0.083 Uiso 1 1 calc R U . . .
C10 C 0.21975(19) 0.53486(17) 0.78921(8) 0.0528(5) Uani 1 1 d . . . . .
H10 H 0.226792 0.476855 0.815054 0.063 Uiso 1 1 calc R U . . .
C11 C 0.31810(16) 0.57045(14) 0.75961(7) 0.0410(4) Uani 1 1 d . . . . .
H11 H 0.391617 0.536719 0.765202 0.049 Uiso 1 1 calc R U . . .
C12 C 0.56925(14) 0.69911(12) 0.62902(6) 0.0333(3) Uani 1 1 d . . . . .
C13 C 0.66418(17) 0.64997(14) 0.59410(8) 0.0455(4) Uani 1 1 d . . . . .
H13A H 0.715845 0.609380 0.619737 0.068 Uiso 1 1 calc R U . . .
H13B H 0.709660 0.705091 0.574575 0.068 Uiso 1 1 calc R U . . .
H13C H 0.629668 0.603002 0.564934 0.068 Uiso 1 1 calc R U . . .
C14 C 0.55073(14) 0.45418(12) 0.67828(6) 0.0329(3) Uani 1 1 d . . . . .
C15 C 0.39661(13) 0.48981(12) 0.61230(6) 0.0310(3) Uani 1 1 d . . . . .
C16 C 0.50537(14) 0.34880(12) 0.65946(6) 0.0323(3) Uani 1 1 d . . . . .
H16 H 0.476761 0.308459 0.693999 0.039 Uiso 1 1 calc R U . . .
C17 C 0.40168(13) 0.37171(12) 0.61762(6) 0.0309(3) Uani 1 1 d . . . . .
H17 H 0.326993 0.345066 0.635035 0.037 Uiso 1 1 calc R U . . .
C18 C 0.58622(15) 0.27847(12) 0.62212(7) 0.0363(4) Uani 1 1 d . . . . .
H18 H 0.644445 0.236455 0.644911 0.044 Uiso 1 1 calc R U . . .
C19 C 0.49369(16) 0.21248(12) 0.59074(7) 0.0376(4) Uani 1 1 d . . . . .
H19A H 0.442260 0.173336 0.617863 0.045 Uiso 1 1 calc R U . . .
H19B H 0.528153 0.163756 0.561802 0.045 Uiso 1 1 calc R U . . .
C20 C 0.43152(13) 0.30729(11) 0.56241(7) 0.0301(3) Uani 1 1 d . . . . .
H20 H 0.362231 0.288505 0.537852 0.036 Uiso 1 1 calc R U . . .
C21 C 0.63932(14) 0.34135(13) 0.57143(7) 0.0350(3) Uani 1 1 d . . . . .
H21A H 0.702176 0.300666 0.552002 0.042 Uiso 1 1 calc R U . . .
H21B H 0.672166 0.409056 0.585241 0.042 Uiso 1 1 calc R U . . .
C22 C 0.53326(13) 0.36040(11) 0.52898(6) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.517716 0.437745 0.526145 0.035 Uiso 1 1 calc R U . . .
C23 C 0.55496(13) 0.31659(11) 0.46831(7) 0.0296(3) Uani 1 1 d . . . . .
C24 C 0.50032(14) 0.22164(12) 0.44953(7) 0.0340(3) Uani 1 1 d . . . . .
H24 H 0.446634 0.187773 0.474989 0.041 Uiso 1 1 calc R U . . .
C25 C 0.52177(14) 0.17699(12) 0.39637(7) 0.0344(3) Uani 1 1 d . . . . .
C26 C 0.46097(19) 0.07587(15) 0.37910(9) 0.0506(5) Uani 1 1 d . . . . .
H26A H 0.519744 0.020991 0.372107 0.076 Uiso 1 1 calc R U . . .
H26B H 0.415405 0.087572 0.343554 0.076 Uiso 1 1 calc R U . . .
H26C H 0.408344 0.053506 0.410443 0.076 Uiso 1 1 calc R U . . .
C27 C 0.60157(14) 0.22715(12) 0.35752(7) 0.0323(3) Uani 1 1 d . . . . .
C28 C 0.63126(15) 0.18304(13) 0.30279(7) 0.0383(4) Uani 1 1 d . . . . .
H28 H 0.598268 0.117445 0.291514 0.046 Uiso 1 1 calc R U . . .
C29 C 0.70678(17) 0.23378(15) 0.26609(7) 0.0443(4) Uani 1 1 d . . . . .
H29 H 0.726508 0.202620 0.229841 0.053 Uiso 1 1 calc R U . . .
C30 C 0.75524(17) 0.33102(15) 0.28135(8) 0.0461(4) Uani 1 1 d . . . . .
H30 H 0.805891 0.366458 0.255036 0.055 Uiso 1 1 calc R U . . .
C31 C 0.72987(15) 0.37540(14) 0.33421(7) 0.0392(4) Uani 1 1 d . . . . .
H31 H 0.763593 0.441383 0.344192 0.047 Uiso 1 1 calc R U . . .
C32 C 0.65400(14) 0.32438(12) 0.37433(7) 0.0323(3) Uani 1 1 d . . . . .
C33 C 0.62978(13) 0.36767(11) 0.43053(7) 0.0300(3) Uani 1 1 d . . . . .
C34 C 0.68776(14) 0.47045(12) 0.44573(6) 0.0314(3) Uani 1 1 d . . . . .
C35 C 0.80724(16) 0.65514(15) 0.46417(8) 0.0442(4) Uani 1 1 d . . . . .
H35 H 0.852968 0.716796 0.470003 0.053 Uiso 1 1 calc R U . . .
C36 C 0.85232(15) 0.55920(16) 0.47625(8) 0.0447(4) Uani 1 1 d . . . . .
H36 H 0.929343 0.556296 0.491931 0.054 Uiso 1 1 calc R U . . .
C37 C 0.62966(14) 0.56750(12) 0.43319(6) 0.0319(3) Uani 1 1 d . . . . .
C38 C 0.69151(15) 0.66282(13) 0.44281(7) 0.0377(4) Uani 1 1 d . . . . .
C39 C 0.51326(15) 0.57223(13) 0.41204(8) 0.0406(4) Uani 1 1 d . . . . .
H39 H 0.471234 0.508922 0.404910 0.049 Uiso 1 1 calc R U . . .
C40 C 0.46084(18) 0.66726(15) 0.40179(10) 0.0530(5) Uani 1 1 d . . . . .
H40 H 0.382570 0.669574 0.387670 0.064 Uiso 1 1 calc R U . . .
C41 C 0.5220(2) 0.76158(15) 0.41200(10) 0.0563(5) Uani 1 1 d . . . . .
H41 H 0.484558 0.827205 0.405063 0.068 Uiso 1 1 calc R U . . .
C42 C 0.63465(19) 0.75967(14) 0.43177(9) 0.0495(5) Uani 1 1 d . . . . .
H42 H 0.675270 0.823950 0.438193 0.059 Uiso 1 1 calc R U . . .
N1 N 0.49221(12) 0.63727(9) 0.66020(5) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.48022(11) 0.53007(9) 0.65111(5) 0.0300(3) Uani 1 1 d . . . . .
N3 N 0.79478(12) 0.46574(12) 0.46749(6) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.54357(13) 0.98600(9) 0.62871(6) 0.0508(3) Uani 1 1 d . . . . .
O2 O 0.66860(12) 0.88731(9) 0.57675(6) 0.0484(3) Uani 1 1 d . . . . .
O3 O 0.63071(12) 0.47483(10) 0.71033(5) 0.0473(3) Uani 1 1 d . . . . .
O4 O 0.33544(11) 0.54427(10) 0.58235(5) 0.0455(3) 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.444(2) . ?
C2 C3 1.464(2) . ?
C2 O1 1.208(2) . ?
C2 O2 1.347(2) . ?
C3 C4 1.420(2) . ?
C3 C12 1.379(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(2) . ?
C5 C6 1.467(2) . ?
C5 N1 1.3988(19) . ?
C6 C7 1.388(3) . ?
C6 C11 1.391(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.485(2) . ?
C12 N1 1.379(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.498(2) . ?
C14 N2 1.402(2) . ?
C14 O3 1.202(2) . ?
C15 C17 1.506(2) . ?
C15 N2 1.402(2) . ?
C15 O4 1.1996(19) . ?
C16 H16 1.0000 . ?
C16 C17 1.552(2) . ?
C16 C18 1.544(2) . ?
C17 H17 1.0000 . ?
C17 C20 1.549(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.529(2) . ?
C18 C21 1.537(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.542(2) . ?
C20 H20 1.0000 . ?
C20 C22 1.546(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.573(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(2) . ?
C23 C24 1.424(2) . ?
C23 C33 1.380(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(2) . ?
C25 C26 1.512(2) . ?
C25 C27 1.425(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.419(2) . ?
C27 C32 1.425(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.421(2) . ?
C32 C33 1.432(2) . ?
C33 C34 1.504(2) . ?
C34 C37 1.428(2) . ?
C34 N3 1.320(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.351(3) . ?
C35 C38 1.411(3) . ?
C36 H36 0.9500 . ?
C36 N3 1.371(2) . ?
C37 C38 1.418(2) . ?
C37 C39 1.415(2) . ?
C38 C42 1.413(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(3) . ?
C42 H42 0.9500 . ?
N1 N2 1.3839(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
O1 C2 C3 123.32(16) . . ?
O1 C2 O2 122.68(16) . . ?
O2 C2 C3 113.99(14) . . ?
C4 C3 C2 121.34(14) . . ?
C12 C3 C2 130.05(15) . . ?
C12 C3 C4 108.40(14) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 C3 108.78(14) . . ?
C5 C4 H4 125.6 . . ?
C4 C5 C6 129.96(15) . . ?
C4 C5 N1 105.73(14) . . ?
N1 C5 C6 124.21(14) . . ?
C7 C6 C5 118.19(17) . . ?
C7 C6 C11 118.26(18) . . ?
C11 C6 C5 123.53(16) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.03(18) . . ?
C10 C11 H11 120.0 . . ?
C3 C12 C13 133.89(15) . . ?
C3 C12 N1 105.69(14) . . ?
N1 C12 C13 120.41(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C16 106.68(12) . . ?
O3 C14 C16 129.35(15) . . ?
O3 C14 N2 123.97(14) . . ?
N2 C15 C17 106.57(12) . . ?
O4 C15 C17 130.02(15) . . ?
O4 C15 N2 123.40(14) . . ?
C14 C16 H16 109.9 . . ?
C14 C16 C17 105.95(12) . . ?
C14 C16 C18 118.10(13) . . ?
C17 C16 H16 109.9 . . ?
C18 C16 H16 109.9 . . ?
C18 C16 C17 102.60(12) . . ?
C15 C17 C16 105.45(12) . . ?
C15 C17 H17 109.7 . . ?
C15 C17 C20 117.89(13) . . ?
C16 C17 H17 109.7 . . ?
C20 C17 C16 104.02(12) . . ?
C20 C17 H17 109.7 . . ?
C16 C18 H18 114.4 . . ?
C19 C18 C16 99.66(13) . . ?
C19 C18 H18 114.4 . . ?
C19 C18 C21 101.43(13) . . ?
C21 C18 C16 110.89(12) . . ?
C21 C18 H18 114.4 . . ?
C18 C19 H19A 112.7 . . ?
C18 C19 H19B 112.7 . . ?
C18 C19 C20 95.10(12) . . ?
H19A C19 H19B 110.2 . . ?
C20 C19 H19A 112.7 . . ?
C20 C19 H19B 112.7 . . ?
C17 C20 H20 114.6 . . ?
C19 C20 C17 99.60(12) . . ?
C19 C20 H20 114.6 . . ?
C19 C20 C22 101.89(12) . . ?
C22 C20 C17 110.01(12) . . ?
C22 C20 H20 114.6 . . ?
C18 C21 H21A 110.9 . . ?
C18 C21 H21B 110.9 . . ?
C18 C21 C22 104.36(12) . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C20 C22 C21 101.59(11) . . ?
C20 C22 H22 109.1 . . ?
C21 C22 H22 109.1 . . ?
C23 C22 C20 114.72(12) . . ?
C23 C22 C21 112.83(12) . . ?
C23 C22 H22 109.1 . . ?
C24 C23 C22 121.08(13) . . ?
C33 C23 C22 120.40(13) . . ?
C33 C23 C24 118.51(14) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.89(14) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 120.26(15) . . ?
C24 C25 C27 119.26(14) . . ?
C27 C25 C26 120.48(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 122.16(15) . . ?
C28 C27 C32 118.86(15) . . ?
C32 C27 C25 118.99(14) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.81(16) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.68(16) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.17(16) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.13(16) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C33 119.78(14) . . ?
C31 C32 C27 118.29(15) . . ?
C31 C32 C33 121.93(15) . . ?
C23 C33 C32 120.51(14) . . ?
C23 C33 C34 122.22(13) . . ?
C32 C33 C34 117.27(13) . . ?
C37 C34 C33 119.85(13) . . ?
N3 C34 C33 117.07(14) . . ?
N3 C34 C37 122.97(14) . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C38 119.30(16) . . ?
C38 C35 H35 120.3 . . ?
C35 C36 H36 117.7 . . ?
C35 C36 N3 124.63(16) . . ?
N3 C36 H36 117.7 . . ?
C38 C37 C34 118.30(14) . . ?
C39 C37 C34 122.76(14) . . ?
C39 C37 C38 118.94(15) . . ?
C35 C38 C37 117.40(16) . . ?
C35 C38 C42 123.47(16) . . ?
C42 C38 C37 119.11(16) . . ?
C37 C39 H39 119.8 . . ?
C40 C39 C37 120.46(16) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.40(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.56(18) . . ?
C42 C41 H41 119.7 . . ?
C38 C42 H42 119.7 . . ?
C41 C42 C38 120.52(17) . . ?
C41 C42 H42 119.7 . . ?
C12 N1 C5 111.35(12) . . ?
C12 N1 N2 122.97(12) . . ?
N2 N1 C5 123.55(13) . . ?
C14 N2 C15 115.02(12) . . ?
N1 N2 C14 123.51(13) . . ?
N1 N2 C15 121.46(12) . . ?
C34 N3 C36 117.32(15) . . ?
C2 O2 C1 115.26(14) . . ?

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
C2 C3 C4 C5 174.73(15) . . . . ?
C2 C3 C12 C13 5.7(3) . . . . ?
C2 C3 C12 N1 -175.55(16) . . . . ?
C3 C2 O2 C1 174.77(16) . . . . ?
C3 C4 C5 C6 -174.84(15) . . . . ?
C3 C4 C5 N1 1.61(18) . . . . ?
C3 C12 N1 C5 2.00(17) . . . . ?
C3 C12 N1 N2 165.91(14) . . . . ?
C4 C3 C12 C13 -179.67(18) . . . . ?
C4 C3 C12 N1 -0.94(18) . . . . ?
C4 C5 C6 C7 38.6(3) . . . . ?
C4 C5 C6 C11 -139.94(19) . . . . ?
C4 C5 N1 C12 -2.28(17) . . . . ?
C4 C5 N1 N2 -166.07(14) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C5 C6 C11 C10 179.43(16) . . . . ?
C5 N1 N2 C14 -111.52(17) . . . . ?
C5 N1 N2 C15 69.93(18) . . . . ?
C6 C5 N1 C12 174.43(15) . . . . ?
C6 C5 N1 N2 10.6(2) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C6 0.2(3) . . . . ?
C11 C6 C7 C8 -1.3(3) . . . . ?
C12 C3 C4 C5 -0.44(19) . . . . ?
C12 N1 N2 C14 86.53(18) . . . . ?
C12 N1 N2 C15 -92.03(18) . . . . ?
C13 C12 N1 C5 -179.05(15) . . . . ?
C13 C12 N1 N2 -15.1(2) . . . . ?
C14 C16 C17 C15 2.68(15) . . . . ?
C14 C16 C17 C20 127.38(12) . . . . ?
C14 C16 C18 C19 -154.55(13) . . . . ?
C14 C16 C18 C21 -48.29(18) . . . . ?
C15 C17 C20 C19 149.62(14) . . . . ?
C15 C17 C20 C22 43.13(18) . . . . ?
C16 C14 N2 C15 -4.43(16) . . . . ?
C16 C14 N2 N1 176.93(13) . . . . ?
C16 C17 C20 C19 33.34(14) . . . . ?
C16 C17 C20 C22 -73.16(14) . . . . ?
C16 C18 C19 C20 58.99(13) . . . . ?
C16 C18 C21 C22 -71.24(16) . . . . ?
C17 C15 N2 C14 6.19(17) . . . . ?
C17 C15 N2 N1 -175.14(12) . . . . ?
C17 C16 C18 C19 -38.54(14) . . . . ?
C17 C16 C18 C21 67.72(15) . . . . ?
C17 C20 C22 C21 69.14(14) . . . . ?
C17 C20 C22 C23 -168.83(12) . . . . ?
C18 C16 C17 C15 -121.79(13) . . . . ?
C18 C16 C17 C20 2.91(14) . . . . ?
C18 C19 C20 C17 -56.63(13) . . . . ?
C18 C19 C20 C22 56.34(13) . . . . ?
C18 C21 C22 C20 1.33(14) . . . . ?
C18 C21 C22 C23 -122.01(13) . . . . ?
C19 C18 C21 C22 33.84(14) . . . . ?
C19 C20 C22 C21 -35.82(14) . . . . ?
C19 C20 C22 C23 86.22(14) . . . . ?
C20 C22 C23 C24 -11.47(19) . . . . ?
C20 C22 C23 C33 169.49(13) . . . . ?
C21 C18 C19 C20 -54.80(13) . . . . ?
C21 C22 C23 C24 104.23(16) . . . . ?
C21 C22 C23 C33 -74.81(17) . . . . ?
C22 C23 C24 C25 -176.84(14) . . . . ?
C22 C23 C33 C32 177.47(13) . . . . ?
C22 C23 C33 C34 -3.3(2) . . . . ?
C23 C24 C25 C26 179.89(16) . . . . ?
C23 C24 C25 C27 -0.4(2) . . . . ?
C23 C33 C34 C37 -88.49(18) . . . . ?
C23 C33 C34 N3 95.25(17) . . . . ?
C24 C23 C33 C32 -1.6(2) . . . . ?
C24 C23 C33 C34 177.62(13) . . . . ?
C24 C25 C27 C28 177.46(15) . . . . ?
C24 C25 C27 C32 -2.0(2) . . . . ?
C25 C27 C28 C29 179.03(16) . . . . ?
C25 C27 C32 C31 -177.64(15) . . . . ?
C25 C27 C32 C33 2.6(2) . . . . ?
C26 C25 C27 C28 -2.8(2) . . . . ?
C26 C25 C27 C32 177.70(15) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C27 C32 C33 C23 -0.8(2) . . . . ?
C27 C32 C33 C34 179.98(13) . . . . ?
C28 C27 C32 C31 2.8(2) . . . . ?
C28 C27 C32 C33 -176.92(14) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C27 -2.0(2) . . . . ?
C30 C31 C32 C33 177.74(16) . . . . ?
C31 C32 C33 C23 179.48(15) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C27 C28 C29 -1.5(2) . . . . ?
C32 C33 C34 C37 90.75(17) . . . . ?
C32 C33 C34 N3 -85.52(17) . . . . ?
C33 C23 C24 C25 2.2(2) . . . . ?
C33 C34 C37 C38 -173.89(14) . . . . ?
C33 C34 C37 C39 6.5(2) . . . . ?
C33 C34 N3 C36 173.95(14) . . . . ?
C34 C37 C38 C35 0.1(2) . . . . ?
C34 C37 C38 C42 -178.72(15) . . . . ?
C34 C37 C39 C40 178.72(17) . . . . ?
C35 C36 N3 C34 -0.1(3) . . . . ?
C35 C38 C42 C41 -178.96(18) . . . . ?
C36 C35 C38 C37 -2.2(2) . . . . ?
C36 C35 C38 C42 176.62(17) . . . . ?
C37 C34 N3 C36 -2.2(2) . . . . ?
C37 C38 C42 C41 -0.2(3) . . . . ?
C37 C39 C40 C41 0.2(3) . . . . ?
C38 C35 C36 N3 2.3(3) . . . . ?
C38 C37 C39 C40 -0.9(3) . . . . ?
C39 C37 C38 C35 179.72(15) . . . . ?
C39 C37 C38 C42 0.9(2) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C40 C41 C42 C38 -0.5(3) . . . . ?
N1 C5 C6 C7 -137.24(19) . . . . ?
N1 C5 C6 C11 44.2(2) . . . . ?
N2 C14 C16 C17 0.76(15) . . . . ?
N2 C14 C16 C18 114.96(14) . . . . ?
N2 C15 C17 C16 -5.14(15) . . . . ?
N2 C15 C17 C20 -120.66(14) . . . . ?
N3 C34 C37 C38 2.1(2) . . . . ?
N3 C34 C37 C39 -177.43(15) . . . . ?
O1 C2 C3 C4 4.9(3) . . . . ?
O1 C2 C3 C12 178.86(18) . . . . ?
O1 C2 O2 C1 -4.0(3) . . . . ?
O2 C2 C3 C4 -173.90(15) . . . . ?
O2 C2 C3 C12 0.1(3) . . . . ?
O3 C14 C16 C17 -179.57(16) . . . . ?
O3 C14 C16 C18 -65.4(2) . . . . ?
O3 C14 N2 C15 175.88(15) . . . . ?
O3 C14 N2 N1 -2.8(2) . . . . ?
O4 C15 C17 C16 175.38(16) . . . . ?
O4 C15 C17 C20 59.9(2) . . . . ?
O4 C15 N2 C14 -174.29(15) . . . . ?
O4 C15 N2 N1 4.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20231007_ys_zyx_1_121_1g_0m
_database_code_depnum_ccdc_archive 'CCDC 2309606'
loop_
_audit_author_name
_audit_author_address
A
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H34 N2 O2'
_chemical_formula_sum            'C35 H34 N2 O2'
_chemical_formula_weight         514.64
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8233(6)
_cell_length_b                   7.0541(4)
_cell_length_c                   18.1771(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.633(2)
_cell_angle_gamma                90
_cell_volume                     1383.26(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.275
_cell_measurement_theta_min      4.938
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1362 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8348.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25438
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.273
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                4967
_reflns_number_total             5006
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.1367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0807
_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
 C13, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C23(H23a,H23b)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C27(H27), C28(H28), C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,H35b,
 H35c)
;
_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
O1 O 0.52858(12) 0.26916(19) 0.34085(7) 0.0373(3) Uani 1 1 d . . . . .
O2 O 0.84254(11) 0.69078(19) 0.35985(7) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.13737(14) 0.7026(3) 0.19204(9) 0.0383(4) Uani 1 1 d . . . . .
N2 N 0.68940(12) 0.4724(2) 0.37642(7) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.09187(19) 0.5185(3) 0.00734(11) 0.0375(4) Uani 1 1 d . . . . .
H1 H 0.049666 0.473781 0.047782 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0398(2) 0.4933(3) -0.06310(12) 0.0450(5) Uani 1 1 d . . . . .
H2 H -0.037244 0.428861 -0.071097 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0989(2) 0.5617(3) -0.12359(11) 0.0454(5) Uani 1 1 d . . . . .
H3 H 0.061449 0.544298 -0.172203 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2099(2) 0.6529(3) -0.11305(11) 0.0411(5) Uani 1 1 d . . . . .
H4 H 0.248641 0.700230 -0.154390 0.049 Uiso 1 1 calc R U . . .
C5 C 0.26847(17) 0.6781(3) -0.04070(10) 0.0328(4) Uani 1 1 d . . . . .
C6 C 0.20844(16) 0.6107(2) 0.02084(10) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.26670(16) 0.6378(2) 0.09339(9) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.38024(16) 0.7282(2) 0.10483(9) 0.0283(3) Uani 1 1 d . . . . .
C9 C 0.43912(17) 0.7899(3) 0.04219(10) 0.0351(4) Uani 1 1 d . . . . .
H9 H 0.518182 0.848697 0.049083 0.042 Uiso 1 1 calc R U . . .
C10 C 0.38519(18) 0.7672(3) -0.02779(10) 0.0371(4) Uani 1 1 d . . . . .
H10 H 0.426778 0.811960 -0.068451 0.044 Uiso 1 1 calc R U . . .
C11 C 0.19951(16) 0.5683(3) 0.15726(10) 0.0313(4) Uani 1 1 d . . . . .
C12 C 0.19982(18) 0.3765(3) 0.17694(12) 0.0410(5) Uani 1 1 d . . . . .
C13 C 0.1335(2) 0.3290(4) 0.23766(14) 0.0584(7) Uani 1 1 d . U . . .
H13 H 0.132267 0.201316 0.254215 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0700(2) 0.4667(5) 0.27354(13) 0.0610(7) Uani 1 1 d . U . . .
H14 H 0.024847 0.435152 0.314555 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0737(2) 0.6489(4) 0.24858(12) 0.0510(6) Uani 1 1 d . . . . .
H15 H 0.028638 0.742702 0.272682 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2637(2) 0.2284(3) 0.13479(17) 0.0580(7) Uani 1 1 d . . . . .
H16A H 0.215554 0.204199 0.087725 0.087 Uiso 1 1 calc R U . . .
H16B H 0.270635 0.111081 0.163700 0.087 Uiso 1 1 calc R U . . .
H16C H 0.346698 0.272995 0.125345 0.087 Uiso 1 1 calc R U . . .
C17 C 0.43842(16) 0.7544(2) 0.18336(9) 0.0289(3) Uani 1 1 d . . . . .
H17 H 0.370627 0.781954 0.216074 0.035 Uiso 1 1 calc R U . . .
C18 C 0.54009(17) 0.9112(3) 0.19647(10) 0.0336(4) Uani 1 1 d . . . . .
H18A H 0.557511 0.972349 0.149388 0.040 Uiso 1 1 calc R U . . .
H18B H 0.513872 1.009477 0.230838 0.040 Uiso 1 1 calc R U . . .
C19 C 0.65437(16) 0.8034(2) 0.23020(9) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.735280 0.868840 0.225382 0.036 Uiso 1 1 calc R U . . .
C20 C 0.62942(15) 0.7488(2) 0.30960(9) 0.0263(3) Uani 1 1 d . . . . .
H20 H 0.602402 0.860338 0.338252 0.032 Uiso 1 1 calc R U . . .
C21 C 0.52572(15) 0.5976(2) 0.29809(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.447351 0.642622 0.317957 0.032 Uiso 1 1 calc R U . . .
C22 C 0.50904(15) 0.5749(2) 0.21338(9) 0.0272(3) Uani 1 1 d . . . . .
H22 H 0.471698 0.451726 0.195782 0.033 Uiso 1 1 calc R U . . .
C23 C 0.64088(16) 0.6113(3) 0.19109(9) 0.0299(4) Uani 1 1 d . . . . .
H23A H 0.701433 0.516261 0.211755 0.036 Uiso 1 1 calc R U . . .
H23B H 0.644639 0.621324 0.136997 0.036 Uiso 1 1 calc R U . . .
C24 C 0.57561(15) 0.4243(2) 0.33909(9) 0.0268(3) Uani 1 1 d . . . . .
C25 C 0.73555(15) 0.6433(2) 0.35063(9) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.76591(14) 0.3411(2) 0.42052(9) 0.0257(3) Uani 1 1 d . . . . .
C27 C 0.83367(16) 0.2137(3) 0.38188(10) 0.0323(4) Uani 1 1 d . . . . .
H27 H 0.824984 0.213936 0.329451 0.039 Uiso 1 1 calc R U . . .
C28 C 0.91390(17) 0.0858(3) 0.41871(12) 0.0369(4) Uani 1 1 d . . . . .
H28 H 0.960630 -0.000836 0.392133 0.044 Uiso 1 1 calc R U . . .
C29 C 0.92436(16) 0.0874(3) 0.49504(12) 0.0359(4) Uani 1 1 d . . . . .
H29 H 0.979428 0.001864 0.521381 0.043 Uiso 1 1 calc R U . . .
C30 C 0.85519(15) 0.2126(2) 0.53308(10) 0.0308(4) Uani 1 1 d . . . . .
H30 H 0.863506 0.209190 0.585491 0.037 Uiso 1 1 calc R U . . .
C31 C 0.77342(14) 0.3443(2) 0.49832(9) 0.0246(3) Uani 1 1 d . . . . .
C32 C 0.69789(15) 0.4787(2) 0.54441(9) 0.0265(3) Uani 1 1 d . . . . .
C33 C 0.55848(15) 0.4402(3) 0.52806(10) 0.0311(4) Uani 1 1 d . . . . .
H33A H 0.535044 0.461794 0.475522 0.047 Uiso 1 1 calc R U . . .
H33B H 0.511137 0.525683 0.557650 0.047 Uiso 1 1 calc R U . . .
H33C H 0.540432 0.308441 0.540583 0.047 Uiso 1 1 calc R U . . .
C34 C 0.72715(16) 0.6881(3) 0.52964(10) 0.0320(4) Uani 1 1 d . . . . .
H34A H 0.817130 0.707193 0.534403 0.048 Uiso 1 1 calc R U . . .
H34B H 0.688801 0.768243 0.565503 0.048 Uiso 1 1 calc R U . . .
H34C H 0.694153 0.722306 0.479602 0.048 Uiso 1 1 calc R U . . .
C35 C 0.72773(18) 0.4467(3) 0.62749(10) 0.0376(4) Uani 1 1 d . . . . .
H35A H 0.713286 0.313443 0.639384 0.056 Uiso 1 1 calc R U . . .
H35B H 0.674217 0.527521 0.655157 0.056 Uiso 1 1 calc R U . . .
H35C H 0.814723 0.478761 0.640952 0.056 Uiso 1 1 calc R U . . .


_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 C24 1.209(2) . ?
O2 C25 1.204(2) . ?
N1 C11 1.349(3) . ?
N1 C15 1.337(3) . ?
N2 C24 1.399(2) . ?
N2 C25 1.400(2) . ?
N2 C26 1.442(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(3) . ?
C1 C6 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(2) . ?
C5 C6 1.420(3) . ?
C5 C10 1.414(3) . ?
C6 C7 1.428(2) . ?
C7 C8 1.385(2) . ?
C7 C11 1.501(2) . ?
C8 C9 1.418(3) . ?
C8 C17 1.524(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.405(3) . ?
C12 C16 1.497(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.565(2) . ?
C17 C22 1.555(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.537(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.539(2) . ?
C19 C23 1.532(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.550(2) . ?
C20 C25 1.514(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.544(2) . ?
C21 C24 1.509(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.536(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C26 C27 1.387(2) . ?
C26 C31 1.410(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(2) . ?
C31 C32 1.542(2) . ?
C32 C33 1.538(2) . ?
C32 C34 1.539(2) . ?
C32 C35 1.535(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N1 C11 117.9(2) . . ?
C24 N2 C25 111.72(14) . . ?
C24 N2 C26 123.90(14) . . ?
C25 N2 C26 122.33(13) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.67(19) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.21(18) . . ?
C10 C5 C4 122.25(18) . . ?
C10 C5 C6 118.53(16) . . ?
C1 C6 C7 122.65(17) . . ?
C5 C6 C1 118.22(16) . . ?
C5 C6 C7 119.13(16) . . ?
C6 C7 C11 117.72(15) . . ?
C8 C7 C6 121.37(16) . . ?
C8 C7 C11 120.90(15) . . ?
C7 C8 C9 118.15(15) . . ?
C7 C8 C17 119.40(15) . . ?
C9 C8 C17 122.44(15) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.74(17) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.06(17) . . ?
C9 C10 H10 119.5 . . ?
N1 C11 C7 115.09(16) . . ?
N1 C11 C12 123.40(19) . . ?
C12 C11 C7 121.49(18) . . ?
C11 C12 C13 116.2(2) . . ?
C11 C12 C16 122.4(2) . . ?
C13 C12 C16 121.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
N1 C15 C14 123.6(2) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17 108.2 . . ?
C8 C17 C18 117.43(14) . . ?
C8 C17 C22 112.57(13) . . ?
C18 C17 H17 108.2 . . ?
C22 C17 H17 108.2 . . ?
C22 C17 C18 101.68(13) . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 C17 104.16(13) . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19 114.8 . . ?
C18 C19 C20 107.55(14) . . ?
C20 C19 H19 114.8 . . ?
C23 C19 C18 102.07(13) . . ?
C23 C19 H19 114.8 . . ?
C23 C19 C20 101.33(13) . . ?
C19 C20 H20 111.9 . . ?
C19 C20 C21 103.03(13) . . ?
C21 C20 H20 111.9 . . ?
C25 C20 C19 113.67(14) . . ?
C25 C20 H20 111.9 . . ?
C25 C20 C21 103.92(13) . . ?
C20 C21 H21 111.0 . . ?
C22 C21 C20 103.36(12) . . ?
C22 C21 H21 111.0 . . ?
C24 C21 C20 105.33(13) . . ?
C24 C21 H21 111.0 . . ?
C24 C21 C22 114.63(14) . . ?
C17 C22 H22 114.9 . . ?
C21 C22 C17 106.25(13) . . ?
C21 C22 H22 114.9 . . ?
C23 C22 C17 102.26(13) . . ?
C23 C22 C21 102.09(13) . . ?
C23 C22 H22 114.9 . . ?
C19 C23 C22 94.65(13) . . ?
C19 C23 H23A 112.8 . . ?
C19 C23 H23B 112.8 . . ?
C22 C23 H23A 112.8 . . ?
C22 C23 H23B 112.8 . . ?
H23A C23 H23B 110.3 . . ?
O1 C24 N2 124.23(16) . . ?
O1 C24 C21 127.75(15) . . ?
N2 C24 C21 108.02(14) . . ?
O2 C25 N2 123.91(15) . . ?
O2 C25 C20 127.94(15) . . ?
N2 C25 C20 108.14(13) . . ?
C27 C26 N2 115.99(15) . . ?
C27 C26 C31 121.91(16) . . ?
C31 C26 N2 122.09(15) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.89(17) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.47(17) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.28(17) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.25(17) . . ?
C31 C30 H30 118.4 . . ?
C26 C31 C32 124.37(14) . . ?
C30 C31 C26 115.18(15) . . ?
C30 C31 C32 120.45(15) . . ?
C33 C32 C31 109.95(13) . . ?
C33 C32 C34 110.38(14) . . ?
C34 C32 C31 111.68(13) . . ?
C35 C32 C31 111.43(14) . . ?
C35 C32 C33 106.81(14) . . ?
C35 C32 C34 106.42(15) . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
N1 C11 C12 C13 -1.8(3) . . . . ?
N1 C11 C12 C16 176.48(18) . . . . ?
N2 C26 C27 C28 177.53(15) . . . . ?
N2 C26 C31 C30 -177.69(14) . . . . ?
N2 C26 C31 C32 3.0(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C7 C8 -179.99(16) . . . . ?
C1 C6 C7 C11 -1.2(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C2 C1 C6 C7 -179.23(18) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C4 C5 C10 178.17(19) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C4 C5 C6 C7 -179.36(16) . . . . ?
C4 C5 C10 C9 179.82(18) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C5 C6 C7 C11 178.82(15) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 -1.4(2) . . . . ?
C6 C7 C8 C17 179.74(15) . . . . ?
C6 C7 C11 N1 -99.33(19) . . . . ?
C6 C7 C11 C12 79.0(2) . . . . ?
C7 C8 C9 C10 1.9(3) . . . . ?
C7 C8 C17 C18 -159.97(15) . . . . ?
C7 C8 C17 C22 82.47(19) . . . . ?
C7 C11 C12 C13 -179.94(16) . . . . ?
C7 C11 C12 C16 -1.7(3) . . . . ?
C8 C7 C11 N1 79.5(2) . . . . ?
C8 C7 C11 C12 -102.2(2) . . . . ?
C8 C9 C10 C5 -0.9(3) . . . . ?
C8 C17 C18 C19 -122.25(16) . . . . ?
C8 C17 C22 C21 -162.45(14) . . . . ?
C8 C17 C22 C23 90.89(16) . . . . ?
C9 C8 C17 C18 21.2(2) . . . . ?
C9 C8 C17 C22 -96.34(19) . . . . ?
C10 C5 C6 C1 -179.02(17) . . . . ?
C10 C5 C6 C7 1.0(2) . . . . ?
C11 N1 C15 C14 1.1(3) . . . . ?
C11 C7 C8 C9 179.80(16) . . . . ?
C11 C7 C8 C17 0.9(2) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 N1 -1.3(3) . . . . ?
C15 N1 C11 C7 178.79(16) . . . . ?
C15 N1 C11 C12 0.5(3) . . . . ?
C16 C12 C13 C14 -176.7(2) . . . . ?
C17 C8 C9 C10 -179.29(17) . . . . ?
C17 C18 C19 C20 -72.22(16) . . . . ?
C17 C18 C19 C23 33.95(16) . . . . ?
C17 C22 C23 C19 55.68(14) . . . . ?
C18 C17 C22 C21 71.01(15) . . . . ?
C18 C17 C22 C23 -35.64(16) . . . . ?
C18 C19 C20 C21 69.05(16) . . . . ?
C18 C19 C20 C25 -179.17(13) . . . . ?
C18 C19 C23 C22 -54.64(15) . . . . ?
C19 C20 C21 C22 3.25(16) . . . . ?
C19 C20 C21 C24 123.87(13) . . . . ?
C19 C20 C25 O2 53.9(2) . . . . ?
C19 C20 C25 N2 -124.97(14) . . . . ?
C20 C19 C23 C22 56.29(14) . . . . ?
C20 C21 C22 C17 -74.64(15) . . . . ?
C20 C21 C22 C23 32.14(16) . . . . ?
C20 C21 C24 O1 -174.84(17) . . . . ?
C20 C21 C24 N2 5.20(17) . . . . ?
C21 C20 C25 O2 165.14(16) . . . . ?
C21 C20 C25 N2 -13.73(16) . . . . ?
C21 C22 C23 C19 -54.16(14) . . . . ?
C22 C17 C18 C19 1.04(17) . . . . ?
C22 C21 C24 O1 -61.9(2) . . . . ?
C22 C21 C24 N2 118.11(15) . . . . ?
C23 C19 C20 C21 -37.63(16) . . . . ?
C23 C19 C20 C25 74.15(16) . . . . ?
C24 N2 C25 O2 -160.67(16) . . . . ?
C24 N2 C25 C20 18.26(17) . . . . ?
C24 N2 C26 C27 77.1(2) . . . . ?
C24 N2 C26 C31 -104.09(18) . . . . ?
C24 C21 C22 C17 171.30(13) . . . . ?
C24 C21 C22 C23 -81.93(16) . . . . ?
C25 N2 C24 O1 165.29(16) . . . . ?
C25 N2 C24 C21 -14.75(18) . . . . ?
C25 N2 C26 C27 -85.23(19) . . . . ?
C25 N2 C26 C31 93.56(18) . . . . ?
C25 C20 C21 C22 -115.57(14) . . . . ?
C25 C20 C21 C24 5.05(16) . . . . ?
C26 N2 C24 O1 1.3(3) . . . . ?
C26 N2 C24 C21 -178.74(14) . . . . ?
C26 N2 C25 O2 3.6(2) . . . . ?
C26 N2 C25 C20 -177.45(14) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C26 C31 C32 C33 61.9(2) . . . . ?
C26 C31 C32 C34 -61.0(2) . . . . ?
C26 C31 C32 C35 -179.86(15) . . . . ?
C27 C26 C31 C30 1.0(2) . . . . ?
C27 C26 C31 C32 -178.26(15) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C29 C30 C31 C32 179.33(15) . . . . ?
C30 C31 C32 C33 -117.34(16) . . . . ?
C30 C31 C32 C34 119.77(17) . . . . ?
C30 C31 C32 C35 0.9(2) . . . . ?
C31 C26 C27 C28 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_20231118_ys_rzq_zyx1_138_1_
_database_code_depnum_ccdc_archive 'CCDC 2309607'
loop_
_audit_author_name
_audit_author_address
A
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H33 N3 O4, C4 H8 O2'
_chemical_formula_sum            'C45 H41 N3 O6'
_chemical_formula_weight         719.81
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0009(5)
_cell_length_b                   11.0174(6)
_cell_length_c                   34.0362(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3750.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.040
_cell_measurement_theta_min      4.609
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1736 before and 0.1032 after correction.
The Ratio of minimum to maximum transmission is 0.5764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            59003
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_min         4.218
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6538
_reflns_number_total             6840
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.167
_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)+(0.1213P)²+0.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H2 of C2, H5 of C5, H6 of C6, H1 of C1, H4 of C4, H17 of
  C17, H37 of C37, H26 of C26, H25 of C25, H12 of C12, H34 of C34, H38 of C38,
  H39 of C39, H40 of C40, H15 of C15, H18 of C18, H14 of C14, H24 of C24, H7 of
  C7, H20 of C20, H13 of C13, H22 of C22, H41 of C41
 At 1.5 times of:
  All C(H,H,H) groups, H42A of C42B, All C(H,H,H,H,H) groups
2. Restrained distances
 O6A-C43A
 1.32 with sigma of 0.02
 C44B-C45B
 1.5 with sigma of 0.02
 C42A-C43A
 1.49 with sigma of 0.02
 C42B-C43B
 1.49 with sigma of 0.02
 O5A-C43A
 1.22 with sigma of 0.02
 O6A-C44A
 1.46 with sigma of 0.02
 C44A-C45A
 1.5 with sigma of 0.02
 O6-C43
 1.32 with sigma of 0.02
 O6-C44
 1.46 with sigma of 0.02
 O5-C43
 1.22 with sigma of 0.02
 C42-C43
 1.49 with sigma of 0.02
 C44-C45
 1.5 with sigma of 0.02
 O6B-C43B
 1.32 with sigma of 0.02
 O6B-C44B
 1.46 with sigma of 0.02
 O5B-C43B
 1.22 with sigma of 0.02
 O6B-C42B
 2.35 with sigma of 0.04
 O6B-C45B
 2.38 with sigma of 0.04
 O6A-C42A
 2.35 with sigma of 0.04
 O5B-C42B
 2.4 with sigma of 0.04
 O6A-O5A
 2.24 with sigma of 0.04
 O5A-C42A
 2.4 with sigma of 0.04
 O6A-C45A
 2.38 with sigma of 0.04
 O6-O5
 2.24 with sigma of 0.04
 O6-C42
 2.35 with sigma of 0.04
 O6-C45
 2.38 with sigma of 0.04
 O5-C42
 2.4 with sigma of 0.04
 O6B-O5B
 2.24 with sigma of 0.04
 C42B-C43B \\sim C44B-C45B
 with sigma of 0.02
 C42A-C43A \\sim C44A-C45A
 with sigma of 0.02
 C42-C43 \\sim C44-C45
 with sigma of 0.02
3. Restrained planarity
 O5B, O6B, C42B, C43B, C44B, C45B
 with sigma of 0.1
 O5A, O6A, C42A, C43A, C44A, C45A
 with sigma of 0.1
 O5, O6, C42, C43, C44, C45
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim O5A \\sim O5B \\sim O6 \\sim O6A \\sim O6B \\sim C42 \\sim C42A \\sim
C42B \\sim C43 \\sim C43B \\sim C44 \\sim C44B \\sim C45 \\sim C45A \\sim C45B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C42B(0.25) H42A(0.25) O5(0.4) O5A(0.35) O5B(0.25) O6(0.4)
 O6A(0.35) O6B(0.25) C42(0.4) H42D(0.4) H42E(0.4) H42F(0.4) C42A(0.35)
 H42G(0.35) H42H(0.35) H42I(0.35) H42B(0.25) H42C(0.25) C43(0.4) C43A(0.35)
 C43B(0.25) C44(0.4) H44C(0.4) H44D(0.4) C44A(0.35) H44E(0.35) H44F(0.35)
 C44B(0.25) H44A(0.25) H44B(0.25) C45(0.4) H45D(0.4) H45E(0.4) H45F(0.4)
 C45A(0.35) H45G(0.35) H45H(0.35) H45I(0.35) C45B(0.25) H45A(0.25) H45B(0.25)
 H45C(0.25)
6.a Everything fixed:
 H42A, H42B, H42C, H45A, H45B, H45C
6.b Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C24(H24), C25(H25), C26(H26)
6.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C44(H44C,H44D), C44A(H44E,H44F), C44B(H44A,
 H44B)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C42(H42D,H42E,H42F), C42A(H42G,H42H,
 H42I), C45(H45D,H45E,H45F), C45A(H45G,H45H,H45I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2839(2) 0.4113(2) 0.50241(7) 0.0474(6) Uani 1 1 d . . . . .
N1 N 0.4764(3) 0.3855(3) 0.28128(8) 0.0458(6) Uani 1 1 d . . . . .
C1 C 0.5159(4) 0.4975(4) 0.26888(10) 0.0539(8) Uani 1 1 d . . . . .
H1 H 0.593840 0.502439 0.253000 0.065 Uiso 1 1 calc R U . . .
C42B C 0.401(3) 0.880(3) 0.3785(9) 0.130(7) Uani 0.25 1 d D U P A 3
H42A H 0.379850 0.849840 0.404450 0.195 Uiso 0.25 1 d . U P B 3
O2 O 0.7393(2) 0.3924(2) 0.50307(7) 0.0454(5) Uani 1 1 d . . . . .
N2 N 0.5112(2) 0.4066(2) 0.51048(7) 0.0356(5) Uani 1 1 d . . . . .
C2 C 0.4515(4) 0.6027(3) 0.27769(10) 0.0512(8) Uani 1 1 d . . . . .
H2 H 0.482693 0.677902 0.267558 0.061 Uiso 1 1 calc R U . . .
O3 O 0.4182(3) 0.1844(2) 0.64770(8) 0.0576(6) Uani 1 1 d . . . . .
N3 N 0.5082(2) 0.4181(2) 0.55109(7) 0.0362(5) Uani 1 1 d . . . . .
C3 C 0.3377(3) 0.5986(3) 0.30207(9) 0.0427(7) Uani 1 1 d . . . . .
O4 O 0.3623(3) 0.3630(3) 0.67406(7) 0.0564(6) Uani 1 1 d . . . . .
C4 C 0.2644(4) 0.7017(3) 0.31402(12) 0.0532(8) Uani 1 1 d . . . . .
H4 H 0.290470 0.779733 0.304964 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1582(4) 0.6912(3) 0.33800(14) 0.0601(9) Uani 1 1 d . . . . .
H5 H 0.111207 0.762031 0.345960 0.072 Uiso 1 1 calc R U . . .
O5 O 0.6966(14) 0.7751(12) 0.3539(4) 0.120(3) Uani 0.4 1 d D U P C 1
O5A O 0.485(2) 0.808(2) 0.3747(7) 0.115(5) Uani 0.35 1 d D U P D 2
O5B O 0.6334(13) 0.8791(11) 0.3517(5) 0.055(3) Uani 0.25 1 d D U P A 3
C6 C 0.1156(4) 0.5764(3) 0.35151(12) 0.0548(8) Uani 1 1 d . . . . .
H6 H 0.040476 0.570594 0.368475 0.066 Uiso 1 1 calc R U . . .
O6 O 0.5133(13) 0.8358(12) 0.3802(3) 0.075(3) Uani 0.4 1 d D U P C 1
O6A O 0.5578(11) 0.6464(10) 0.3985(4) 0.105(3) Uani 0.35 1 d D U P D 2
O6B O 0.5466(17) 0.7301(16) 0.3714(5) 0.097(3) Uani 0.25 1 d D U P A 3
C7 C 0.1812(3) 0.4746(3) 0.34043(9) 0.0424(6) Uani 1 1 d . . . . .
H7 H 0.151146 0.397617 0.349367 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2954(3) 0.4824(3) 0.31538(8) 0.0351(6) Uani 1 1 d . . . . .
C9 C 0.3698(3) 0.3796(3) 0.30358(8) 0.0357(6) Uani 1 1 d . . . . .
C10 C 0.3246(3) 0.2550(2) 0.31627(8) 0.0345(6) Uani 1 1 d . . . . .
C11 C 0.2469(3) 0.1849(3) 0.28940(9) 0.0373(6) Uani 1 1 d . . . . .
C12 C 0.2136(4) 0.2261(3) 0.25113(10) 0.0478(7) Uani 1 1 d . . . . .
H12 H 0.243420 0.303709 0.242729 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1403(4) 0.1570(4) 0.22644(12) 0.0605(9) Uani 1 1 d . . . . .
H13 H 0.119810 0.186846 0.200953 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0938(4) 0.0418(4) 0.23773(13) 0.0613(10) Uani 1 1 d . . . . .
H14 H 0.043269 -0.006265 0.219915 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1217(4) -0.0005(3) 0.27453(11) 0.0516(8) Uani 1 1 d . . . . .
H15 H 0.089097 -0.077881 0.282306 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1988(3) 0.0690(3) 0.30140(10) 0.0408(7) Uani 1 1 d . . . . .
C17 C 0.2303(3) 0.0280(3) 0.33945(10) 0.0428(7) Uani 1 1 d . . . . .
H17 H 0.199418 -0.049383 0.347741 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3039(3) 0.0967(3) 0.36461(9) 0.0421(7) Uani 1 1 d . . . . .
H18 H 0.322849 0.066383 0.390143 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3531(3) 0.2125(3) 0.35359(8) 0.0358(6) Uani 1 1 d . . . . .
C20 C 0.4319(3) 0.2895(3) 0.38236(8) 0.0369(6) Uani 1 1 d . . . . .
H20 H 0.418811 0.376509 0.374932 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5862(3) 0.2644(4) 0.38372(9) 0.0475(8) Uani 1 1 d . . . . .
H21A H 0.608624 0.187012 0.370484 0.057 Uiso 1 1 calc R U . . .
H21B H 0.636995 0.331124 0.371197 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6154(3) 0.2576(3) 0.42811(9) 0.0429(7) Uani 1 1 d . . . . .
H22 H 0.703964 0.221276 0.435019 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4944(3) 0.1859(3) 0.44275(8) 0.0393(6) Uani 1 1 d . . . . .
H23A H 0.491071 0.179755 0.471756 0.047 Uiso 1 1 calc R U . . .
H23B H 0.487954 0.104199 0.430792 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3905(3) 0.2752(3) 0.42618(8) 0.0337(6) Uani 1 1 d . . . . .
H24 H 0.295056 0.251964 0.430635 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4343(3) 0.3947(3) 0.44570(8) 0.0354(6) Uani 1 1 d . . . . .
H25 H 0.403586 0.466634 0.430242 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5893(3) 0.3851(3) 0.44603(8) 0.0374(6) Uani 1 1 d . . . . .
H26 H 0.631375 0.450670 0.429919 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6298(3) 0.3941(3) 0.48883(9) 0.0365(6) Uani 1 1 d . . . . .
C28 C 0.3931(3) 0.4046(2) 0.48836(9) 0.0356(6) Uani 1 1 d . . . . .
C29 C 0.4834(3) 0.3192(3) 0.57475(8) 0.0361(6) Uani 1 1 d . . . . .
C30 C 0.4981(3) 0.1923(3) 0.56032(9) 0.0413(6) Uani 1 1 d . . . . .
H30A H 0.423935 0.172835 0.542593 0.062 Uiso 1 1 calc R U . . .
H30B H 0.497095 0.136303 0.582703 0.062 Uiso 1 1 calc R U . . .
H30C H 0.583003 0.184116 0.546179 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4439(3) 0.3657(3) 0.61063(8) 0.0379(6) Uani 1 1 d . . . . .
C32 C 0.4098(3) 0.2936(3) 0.64513(9) 0.0428(7) Uani 1 1 d . . . . .
C33 C 0.3238(5) 0.3001(5) 0.70951(11) 0.0728(12) Uani 1 1 d . . . . .
H33A H 0.253482 0.241097 0.703419 0.109 Uiso 1 1 calc R U . . .
H33B H 0.290283 0.358795 0.728763 0.109 Uiso 1 1 calc R U . . .
H33C H 0.401585 0.257686 0.720394 0.109 Uiso 1 1 calc R U . . .
C34 C 0.4415(3) 0.4953(3) 0.60720(9) 0.0411(6) Uani 1 1 d . . . . .
H34 H 0.417281 0.550241 0.627483 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4796(3) 0.5269(3) 0.57017(9) 0.0396(6) Uani 1 1 d . . . . .
C36 C 0.4955(4) 0.6474(3) 0.55225(9) 0.0468(7) Uani 1 1 d . . . . .
C37 C 0.4053(4) 0.7379(3) 0.56077(11) 0.0542(8) Uani 1 1 d . . . . .
H37 H 0.331419 0.720323 0.577366 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4198(5) 0.8548(3) 0.54563(13) 0.0668(11) Uani 1 1 d . . . . .
H38 H 0.356458 0.915973 0.552044 0.080 Uiso 1 1 calc R U . . .
C39 C 0.5245(7) 0.8811(4) 0.52170(14) 0.0832(16) Uani 1 1 d . . . . .
H39 H 0.535257 0.960706 0.511464 0.100 Uiso 1 1 calc R U . . .
C40 C 0.6146(8) 0.7916(4) 0.5124(2) 0.103(2) Uani 1 1 d . . . . .
H40 H 0.687053 0.809286 0.495307 0.124 Uiso 1 1 calc R U . . .
C41 C 0.6008(5) 0.6753(4) 0.52783(15) 0.0788(15) Uani 1 1 d . . . . .
H41 H 0.664660 0.614560 0.521435 0.095 Uiso 1 1 calc R U . . .
C42 C 0.6045(11) 0.9334(8) 0.3258(3) 0.059(2) Uani 0.4 1 d D U P C 1
H42D H 0.580042 1.007513 0.340037 0.088 Uiso 0.4 1 calc R U P C 1
H42E H 0.537669 0.916953 0.305447 0.088 Uiso 0.4 1 calc R U P C 1
H42F H 0.692401 0.944197 0.313565 0.088 Uiso 0.4 1 calc R U P C 1
C42A C 0.371(2) 0.7375(19) 0.4292(7) 0.090(5) Uani 0.35 1 d D U P D 2
H42G H 0.305097 0.675471 0.422220 0.134 Uiso 0.35 1 calc R U P D 2
H42H H 0.328849 0.817670 0.428803 0.134 Uiso 0.35 1 calc R U P D 2
H42I H 0.406091 0.721021 0.455578 0.134 Uiso 0.35 1 calc R U P D 2
H42B H 0.335080 0.838700 0.359450 0.134 Uiso 0.25 1 d . U P E 3
H42C H 0.385220 0.966320 0.376400 0.134 Uiso 0.25 1 d . U P F 3
C43 C 0.6092(12) 0.8400(13) 0.3509(4) 0.055(3) Uani 0.4 1 d D U P C 1
C43A C 0.4818(16) 0.7349(11) 0.4007(4) 0.068(4) Uani 0.35 1 d D . P D 2
C43B C 0.539(2) 0.849(2) 0.3666(8) 0.094(4) Uani 0.25 1 d D U P A 3
C44 C 0.5104(14) 0.7562(17) 0.4142(5) 0.085(3) Uani 0.4 1 d D U P C 1
H44C H 0.526066 0.670423 0.406850 0.102 Uiso 0.4 1 calc R U P C 1
H44D H 0.576646 0.780993 0.434310 0.102 Uiso 0.4 1 calc R U P C 1
C44A C 0.6521(13) 0.6270(11) 0.3668(3) 0.044(3) Uani 0.35 1 d D . P D 2
H44E H 0.701891 0.703284 0.362053 0.052 Uiso 0.35 1 calc R U P D 2
H44F H 0.602051 0.607232 0.342562 0.052 Uiso 0.35 1 calc R U P D 2
C44B C 0.612(3) 0.628(3) 0.3703(9) 0.080(5) Uani 0.25 1 d D U P A 3
H44A H 0.550540 0.576916 0.354607 0.096 Uiso 0.25 1 calc R U P A 3
H44B H 0.600694 0.598730 0.397577 0.096 Uiso 0.25 1 calc R U P A 3
C45 C 0.379(2) 0.775(3) 0.4272(9) 0.133(8) Uani 0.4 1 d D U P C 1
H45D H 0.325680 0.809992 0.405818 0.200 Uiso 0.4 1 calc R U P C 1
H45E H 0.379260 0.830942 0.449601 0.200 Uiso 0.4 1 calc R U P C 1
H45F H 0.339613 0.697394 0.435239 0.200 Uiso 0.4 1 calc R U P C 1
C45A C 0.751(2) 0.5261(18) 0.3750(5) 0.110(6) Uani 0.35 1 d D U P D 2
H45G H 0.836304 0.544321 0.361947 0.165 Uiso 0.35 1 calc R U P D 2
H45H H 0.715877 0.449152 0.365050 0.165 Uiso 0.35 1 calc R U P D 2
H45I H 0.766042 0.519637 0.403428 0.165 Uiso 0.35 1 calc R U P D 2
C45B C 0.736(3) 0.574(3) 0.3606(7) 0.125(8) Uani 0.25 1 d D U P A 3
H45A H 0.748480 0.571180 0.332070 0.188 Uiso 0.25 1 d . U P G 3
H45B H 0.742090 0.491770 0.371400 0.188 Uiso 0.25 1 d . U P H 3
H45C H 0.810290 0.623150 0.372040 0.188 Uiso 0.25 1 d . U P I 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C28 1.195(4) . ?
N1 C1 1.363(5) . ?
N1 C9 1.310(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.360(6) . ?
C42B H42A 0.9674 . ?
C42B H42B 1.0313 . ?
C42B H42C 0.9658 . ?
C42B C43B 1.48(2) . ?
O2 C27 1.198(4) . ?
N2 N3 1.388(3) . ?
N2 C27 1.403(4) . ?
N2 C28 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(5) . ?
O3 C32 1.210(4) . ?
N3 C29 1.377(4) . ?
N3 C35 1.393(4) . ?
C3 C4 1.411(5) . ?
C3 C8 1.423(4) . ?
O4 C32 1.334(4) . ?
O4 C33 1.444(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
O5 C43 1.134(16) . ?
O5A C43A 1.199(19) . ?
O5B C43B 1.12(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(5) . ?
O6 C43 1.384(16) . ?
O6 C44 1.454(16) . ?
O6A C43A 1.237(16) . ?
O6A C44A 1.449(15) . ?
O6B C43B 1.32(2) . ?
O6B C44B 1.31(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.428(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.509(4) . ?
C10 C11 1.427(4) . ?
C10 C19 1.383(4) . ?
C11 C12 1.419(5) . ?
C11 C16 1.424(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.350(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.420(4) . ?
C16 C17 1.407(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(4) . ?
C19 C20 1.516(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.569(4) . ?
C20 C24 1.555(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.541(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(4) . ?
C22 C26 1.554(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.538(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.538(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.554(4) . ?
C25 C28 1.513(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.515(4) . ?
C29 C30 1.490(4) . ?
C29 C31 1.382(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.458(4) . ?
C31 C34 1.432(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.362(4) . ?
C35 C36 1.469(5) . ?
C36 C37 1.376(5) . ?
C36 C41 1.376(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C41 H41 0.9500 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C42 C43 1.339(14) . ?
C42A H42G 0.9800 . ?
C42A H42H 0.9800 . ?
C42A H42I 0.9800 . ?
C42A C43A 1.472(17) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C45 1.403(18) . ?
C44A H44E 0.9900 . ?
C44A H44F 0.9900 . ?
C44A C45A 1.516(18) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C44B C45B 1.41(2) . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C45A H45G 0.9800 . ?
C45A H45H 0.9800 . ?
C45A H45I 0.9800 . ?
C45B H45A 0.9806 . ?
C45B H45B 0.9814 . ?
C45B H45C 0.9953 . ?

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
C9 N1 C1 117.4(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 N1 124.5(3) . . ?
C2 C1 H1 117.8 . . ?
H42A C42B H42B 106.4 . . ?
H42A C42B H42C 111.8 . . ?
H42B C42B H42C 106.5 . . ?
C43B C42B H42A 112.0 . . ?
C43B C42B H42B 108.7 . . ?
C43B C42B H42C 111.3 . . ?
N3 N2 C27 123.4(2) . . ?
N3 N2 C28 121.2(2) . . ?
C28 N2 C27 115.4(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
N2 N3 C35 123.2(2) . . ?
C29 N3 N2 120.9(2) . . ?
C29 N3 C35 111.8(2) . . ?
C2 C3 C4 124.3(3) . . ?
C2 C3 C8 117.2(3) . . ?
C4 C3 C8 118.5(3) . . ?
C32 O4 C33 115.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C43 O6 C44 127.4(13) . . ?
C43A O6A C44A 124.1(12) . . ?
C44B O6B C43B 152(2) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 118.8(3) . . ?
C9 C8 C3 118.3(3) . . ?
C9 C8 C7 122.9(3) . . ?
N1 C9 C8 123.6(3) . . ?
N1 C9 C10 117.1(3) . . ?
C8 C9 C10 119.3(2) . . ?
C11 C10 C9 118.2(2) . . ?
C19 C10 C9 120.6(3) . . ?
C19 C10 C11 121.2(3) . . ?
C12 C11 C10 122.9(3) . . ?
C12 C11 C16 118.1(3) . . ?
C16 C11 C10 119.0(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 118.8(3) . . ?
C17 C16 C11 118.4(3) . . ?
C17 C16 C15 122.8(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C10 C19 C18 118.4(3) . . ?
C10 C19 C20 120.8(2) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 H20 107.7 . . ?
C19 C20 C21 115.6(3) . . ?
C19 C20 C24 115.1(2) . . ?
C21 C20 H20 107.7 . . ?
C24 C20 H20 107.7 . . ?
C24 C20 C21 102.4(2) . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 C20 102.9(2) . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C21 C22 H22 114.7 . . ?
C21 C22 C26 108.0(3) . . ?
C23 C22 C21 101.2(2) . . ?
C23 C22 H22 114.7 . . ?
C23 C22 C26 101.9(2) . . ?
C26 C22 H22 114.7 . . ?
C22 C23 H23A 112.8 . . ?
C22 C23 H23B 112.8 . . ?
C22 C23 C24 94.9(2) . . ?
H23A C23 H23B 110.2 . . ?
C24 C23 H23A 112.8 . . ?
C24 C23 H23B 112.8 . . ?
C20 C24 H24 115.2 . . ?
C23 C24 C20 103.7(2) . . ?
C23 C24 H24 115.2 . . ?
C25 C24 C20 104.6(2) . . ?
C25 C24 C23 101.3(2) . . ?
C25 C24 H24 115.2 . . ?
C24 C25 H25 111.3 . . ?
C24 C25 C26 103.2(2) . . ?
C26 C25 H25 111.3 . . ?
C28 C25 C24 113.5(2) . . ?
C28 C25 H25 111.3 . . ?
C28 C25 C26 105.6(2) . . ?
C22 C26 H26 111.5 . . ?
C25 C26 C22 103.1(2) . . ?
C25 C26 H26 111.5 . . ?
C27 C26 C22 113.1(2) . . ?
C27 C26 C25 105.6(2) . . ?
C27 C26 H26 111.5 . . ?
O2 C27 N2 124.2(3) . . ?
O2 C27 C26 129.2(3) . . ?
N2 C27 C26 106.6(2) . . ?
O1 C28 N2 123.7(3) . . ?
O1 C28 C25 129.6(3) . . ?
N2 C28 C25 106.7(2) . . ?
N3 C29 C30 122.1(2) . . ?
N3 C29 C31 106.0(3) . . ?
C31 C29 C30 131.9(3) . . ?
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 . . ?
C29 C31 C32 125.2(3) . . ?
C29 C31 C34 107.6(3) . . ?
C34 C31 C32 127.2(3) . . ?
O3 C32 O4 122.8(3) . . ?
O3 C32 C31 125.7(3) . . ?
O4 C32 C31 111.4(3) . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34 125.5 . . ?
C35 C34 C31 109.0(3) . . ?
C35 C34 H34 125.5 . . ?
N3 C35 C36 124.2(3) . . ?
C34 C35 N3 105.6(3) . . ?
C34 C35 C36 130.2(3) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 C41 117.9(3) . . ?
C41 C36 C35 122.4(3) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(4) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 120.6(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C43 C42 H42D 109.5 . . ?
C43 C42 H42E 109.5 . . ?
C43 C42 H42F 109.5 . . ?
H42G C42A H42H 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C43A C42A H42G 109.5 . . ?
C43A C42A H42H 109.5 . . ?
C43A C42A H42I 109.5 . . ?
O5 C43 O6 116.7(14) . . ?
O5 C43 C42 124.6(12) . . ?
C42 C43 O6 117.5(12) . . ?
O5A C43A O6A 118.0(17) . . ?
O5A C43A C42A 119.7(18) . . ?
O6A C43A C42A 121.0(13) . . ?
O5B C43B C42B 147(3) . . ?
O5B C43B O6B 108(2) . . ?
O6B C43B C42B 104(2) . . ?
O6 C44 H44C 111.7 . . ?
O6 C44 H44D 111.7 . . ?
H44C C44 H44D 109.5 . . ?
C45 C44 O6 100.3(17) . . ?
C45 C44 H44C 111.7 . . ?
C45 C44 H44D 111.7 . . ?
O6A C44A H44E 108.9 . . ?
O6A C44A H44F 108.9 . . ?
O6A C44A C45A 113.4(11) . . ?
H44E C44A H44F 107.7 . . ?
C45A C44A H44E 108.9 . . ?
C45A C44A H44F 108.9 . . ?
O6B C44B H44A 100.9 . . ?
O6B C44B H44B 100.9 . . ?
O6B C44B C45B 144(4) . . ?
H44A C44B H44B 104.4 . . ?
C45B C44B H44A 100.9 . . ?
C45B C44B H44B 100.9 . . ?
C44 C45 H45D 109.5 . . ?
C44 C45 H45E 109.5 . . ?
C44 C45 H45F 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C44A C45A H45G 109.5 . . ?
C44A C45A H45H 109.5 . . ?
C44A C45A H45I 109.5 . . ?
H45G C45A H45H 109.5 . . ?
H45G C45A H45I 109.5 . . ?
H45H C45A H45I 109.5 . . ?
C44B C45B H45A 110.8 . . ?
C44B C45B H45B 110.7 . . ?
C44B C45B H45C 109.7 . . ?
H45A C45B H45B 109.3 . . ?
H45A C45B H45C 108.2 . . ?
H45B C45B H45C 108.1 . . ?

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
N1 C1 C2 C3 1.7(6) . . . . ?
N1 C9 C10 C11 -81.4(3) . . . . ?
N1 C9 C10 C19 101.2(3) . . . . ?
C1 N1 C9 C8 -0.3(5) . . . . ?
C1 N1 C9 C10 178.4(3) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C3 C8 -1.4(5) . . . . ?
N2 N3 C29 C30 18.3(4) . . . . ?
N2 N3 C29 C31 -160.7(2) . . . . ?
N2 N3 C35 C34 159.8(3) . . . . ?
N2 N3 C35 C36 -22.4(4) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C2 C3 C8 C7 179.4(3) . . . . ?
C2 C3 C8 C9 0.3(4) . . . . ?
N3 N2 C27 O2 -0.1(4) . . . . ?
N3 N2 C27 C26 -179.7(2) . . . . ?
N3 N2 C28 O1 -0.8(4) . . . . ?
N3 N2 C28 C25 178.5(2) . . . . ?
N3 C29 C31 C32 -178.7(3) . . . . ?
N3 C29 C31 C34 2.0(3) . . . . ?
N3 C35 C36 C37 143.6(3) . . . . ?
N3 C35 C36 C41 -38.5(5) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C8 C9 N1 0.5(4) . . . . ?
C3 C8 C9 C10 -178.1(3) . . . . ?
C4 C3 C8 C7 -0.4(4) . . . . ?
C4 C3 C8 C9 -179.5(3) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C6 C7 C8 C3 -0.6(5) . . . . ?
C6 C7 C8 C9 178.5(3) . . . . ?
C7 C8 C9 N1 -178.5(3) . . . . ?
C7 C8 C9 C10 2.8(4) . . . . ?
C8 C3 C4 C5 1.2(5) . . . . ?
C8 C9 C10 C11 97.3(3) . . . . ?
C8 C9 C10 C19 -80.0(4) . . . . ?
C9 N1 C1 C2 -0.9(5) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C9 C10 C11 C16 -177.5(3) . . . . ?
C9 C10 C19 C18 177.6(3) . . . . ?
C9 C10 C19 C20 -0.7(4) . . . . ?
C10 C11 C12 C13 179.8(3) . . . . ?
C10 C11 C16 C15 -179.9(3) . . . . ?
C10 C11 C16 C17 -0.2(4) . . . . ?
C10 C19 C20 C21 -95.1(3) . . . . ?
C10 C19 C20 C24 145.6(3) . . . . ?
C11 C10 C19 C18 0.3(4) . . . . ?
C11 C10 C19 C20 -178.0(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C11 C16 C17 C18 0.5(4) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
C12 C11 C16 C17 -179.4(3) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 C18 -179.8(3) . . . . ?
C16 C11 C12 C13 -1.1(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C10 0.0(4) . . . . ?
C17 C18 C19 C20 178.3(3) . . . . ?
C18 C19 C20 C21 86.6(3) . . . . ?
C18 C19 C20 C24 -32.6(4) . . . . ?
C19 C10 C11 C12 178.9(3) . . . . ?
C19 C10 C11 C16 -0.2(4) . . . . ?
C19 C20 C21 C22 -133.8(3) . . . . ?
C19 C20 C24 C23 98.5(3) . . . . ?
C19 C20 C24 C25 -155.7(2) . . . . ?
C20 C21 C22 C23 41.0(3) . . . . ?
C20 C21 C22 C26 -65.6(3) . . . . ?
C20 C24 C25 C26 -70.8(3) . . . . ?
C20 C24 C25 C28 175.3(2) . . . . ?
C21 C20 C24 C23 -27.8(3) . . . . ?
C21 C20 C24 C25 78.0(3) . . . . ?
C21 C22 C23 C24 -56.8(3) . . . . ?
C21 C22 C26 C25 73.1(3) . . . . ?
C21 C22 C26 C27 -173.4(2) . . . . ?
C22 C23 C24 C20 52.0(2) . . . . ?
C22 C23 C24 C25 -56.2(2) . . . . ?
C22 C26 C27 O2 68.8(4) . . . . ?
C22 C26 C27 N2 -111.6(3) . . . . ?
C23 C22 C26 C25 -33.0(3) . . . . ?
C23 C22 C26 C27 80.5(3) . . . . ?
C23 C24 C25 C26 36.7(3) . . . . ?
C23 C24 C25 C28 -77.1(3) . . . . ?
C24 C20 C21 C22 -7.8(3) . . . . ?
C24 C25 C26 C22 -2.4(3) . . . . ?
C24 C25 C26 C27 -121.2(2) . . . . ?
C24 C25 C28 O1 -65.8(4) . . . . ?
C24 C25 C28 N2 115.0(2) . . . . ?
C25 C26 C27 O2 -179.2(3) . . . . ?
C25 C26 C27 N2 0.4(3) . . . . ?
C26 C22 C23 C24 54.6(2) . . . . ?
C26 C25 C28 O1 -178.3(3) . . . . ?
C26 C25 C28 N2 2.6(3) . . . . ?
C27 N2 N3 C29 -98.0(3) . . . . ?
C27 N2 N3 C35 106.7(3) . . . . ?
C27 N2 C28 O1 178.2(3) . . . . ?
C27 N2 C28 C25 -2.5(3) . . . . ?
C28 N2 N3 C29 80.9(3) . . . . ?
C28 N2 N3 C35 -74.4(3) . . . . ?
C28 N2 C27 O2 -179.0(3) . . . . ?
C28 N2 C27 C26 1.4(3) . . . . ?
C28 C25 C26 C22 117.1(2) . . . . ?
C28 C25 C26 C27 -1.8(3) . . . . ?
C29 N3 C35 C34 2.6(3) . . . . ?
C29 N3 C35 C36 -179.6(3) . . . . ?
C29 C31 C32 O3 4.2(5) . . . . ?
C29 C31 C32 O4 -173.5(3) . . . . ?
C29 C31 C34 C35 -0.4(3) . . . . ?
C30 C29 C31 C32 2.3(5) . . . . ?
C30 C29 C31 C34 -176.9(3) . . . . ?
C31 C34 C35 N3 -1.3(3) . . . . ?
C31 C34 C35 C36 -178.8(3) . . . . ?
C32 C31 C34 C35 -179.7(3) . . . . ?
C33 O4 C32 O3 1.4(5) . . . . ?
C33 O4 C32 C31 179.2(3) . . . . ?
C34 C31 C32 O3 -176.7(3) . . . . ?
C34 C31 C32 O4 5.6(4) . . . . ?
C34 C35 C36 C37 -39.2(5) . . . . ?
C34 C35 C36 C41 138.7(4) . . . . ?
C35 N3 C29 C30 176.2(3) . . . . ?
C35 N3 C29 C31 -2.9(3) . . . . ?
C35 C36 C37 C38 177.4(4) . . . . ?
C35 C36 C41 C40 -178.0(5) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C36 C41 C40 0.0(8) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C39 C40 C41 C36 0.9(11) . . . . ?
C41 C36 C37 C38 -0.6(6) . . . . ?
C43 O6 C44 C45 -167.4(14) . . . . ?
C43A O6A C44A C45A 168.7(13) . . . . ?
C43B O6B C44B C45B -2(7) . . . . ?
C44 O6 C43 O5 -1(2) . . . . ?
C44 O6 C43 C42 -169.1(12) . . . . ?
C44A O6A C43A O5A 1(2) . . . . ?
C44A O6A C43A C42A 168.0(12) . . . . ?
C44B O6B C43B C42B -179(100) . . . . ?
C44B O6B C43B O5B 8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
