# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2126915'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H88 O12'
_chemical_formula_sum            'C68 H88 O12'
_chemical_formula_weight         1097.38
_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 0.0040 0.0020 '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'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0103(6)
_cell_length_b                   19.7417(9)
_cell_length_c                   24.1171(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                90
_cell_volume                     6193.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.04
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0996 after correction.
The Ratio of minimum to maximum transmission is 0.8970.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            80335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.632
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_source_current           10.0
_diffrn_source_power             0.2
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15573
_reflns_number_total             18907
_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 V8.38A (?, 2016)'
_computing_data_collection       'Apex II (Bruker)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         18907
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0629
_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)+(0.1040P)²+1.7309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1856
_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
 C54-O7 \\sim C54-O7'
 with sigma of 0.01
3. Others
 Fixed Sof: O7(0.6) O8(0.6) C56(0.6) H56A(0.6) H56B(0.6) C55(0.6) H55A(0.6)
 H55B(0.6) C70(0.4) H70A(0.4) H70B(0.4) O13(0.4) C69(0.4) H69A(0.4) H69B(0.4)
 O7'(0.4)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C50(H50A,H50B), C51(H51A,H51B), C55(H55A,H55B), C60(H60A,
 H60B), C61(H61A,H61B), C65(H65A,H65B), C66(H66A,H66B), C70(H70A,H70B),
 C69(H69A,H69B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C63(H63A,
 H63B,H63C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74362(6) 0.87408(4) 0.60399(4) 0.01900(16) Uani 1 1 d . . . . .
O2 O 0.54711(7) 0.80704(5) 0.64752(3) 0.02048(17) Uani 1 1 d . . . . .
O3 O 0.54827(7) 0.76599(4) 0.77391(4) 0.01959(16) Uani 1 1 d . . . . .
O4 O 0.76192(7) 0.78803(4) 0.72236(4) 0.02072(17) Uani 1 1 d . . . . .
O5 O 0.57679(8) 0.81894(5) 0.43558(4) 0.0271(2) Uani 1 1 d . . . . .
O6 O 0.34111(11) 0.89064(10) 0.42135(8) 0.0708(5) Uani 1 1 d . . . . .
O7 O 0.2046(3) 0.7348(3) 0.6927(2) 0.0262(8) Uani 0.6 1 d D . P A 2
O8 O 0.2287(2) 0.82012(14) 0.80518(12) 0.0469(6) Uani 0.6 1 d . . P B 2
O9 O 0.72962(7) 0.58251(5) 0.85463(4) 0.02654(19) Uani 1 1 d . . . . .
O10 O 1.00139(9) 0.63739(8) 0.87179(5) 0.0443(3) Uani 1 1 d . . . . .
O11 O 1.05716(7) 0.79520(5) 0.58119(4) 0.0290(2) Uani 1 1 d . . . . .
O12 O 1.09174(9) 0.96017(6) 0.58859(6) 0.0409(3) Uani 1 1 d . . . . .
C1 C 0.83973(8) 0.77138(6) 0.59079(5) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.85195(9) 0.71099(6) 0.56206(5) 0.0204(2) Uani 1 1 d . . . . .
H2 H 0.9122 0.6848 0.5688 0.025 Uiso 1 1 calc R U . . .
C3 C 0.77865(9) 0.68733(6) 0.52354(5) 0.0208(2) Uani 1 1 d . . . . .
C4 C 0.68985(9) 0.72585(6) 0.51590(5) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.6367 0.7094 0.4920 0.024 Uiso 1 1 calc R U . . .
C5 C 0.67701(9) 0.78792(6) 0.54246(5) 0.0174(2) Uani 1 1 d . . . . .
C6 C 0.75426(9) 0.81169(6) 0.57823(5) 0.0171(2) Uani 1 1 d . . . . .
C7 C 0.57884(8) 0.82836(6) 0.53510(5) 0.0172(2) Uani 1 1 d . . . . .
H7 H 0.5855 0.8693 0.5593 0.021 Uiso 1 1 calc R U . . .
C8 C 0.48550(8) 0.78874(6) 0.55468(5) 0.0167(2) Uani 1 1 d . . . . .
C9 C 0.41554(9) 0.75740(6) 0.51892(5) 0.0188(2) Uani 1 1 d . . . . .
H9 H 0.4233 0.7623 0.4800 0.023 Uiso 1 1 calc R U . . .
C10 C 0.33385(9) 0.71880(6) 0.53877(5) 0.0190(2) Uani 1 1 d . . . . .
C11 C 0.32295(9) 0.71324(6) 0.59588(5) 0.0190(2) Uani 1 1 d . . . . .
H11 H 0.2676 0.6874 0.6099 0.023 Uiso 1 1 calc R U . . .
C12 C 0.39136(8) 0.74480(6) 0.63314(5) 0.0170(2) Uani 1 1 d . . . . .
C13 C 0.47246(8) 0.78180(6) 0.61187(5) 0.0167(2) Uani 1 1 d . . . . .
C14 C 0.38799(9) 0.73613(6) 0.69564(5) 0.0183(2) Uani 1 1 d . . . . .
H14 H 0.4113 0.7803 0.7117 0.022 Uiso 1 1 calc R U . . .
C15 C 0.46778(8) 0.68417(6) 0.71439(5) 0.0172(2) Uani 1 1 d . . . . .
C16 C 0.46610(9) 0.61982(6) 0.69134(5) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.4115 0.6080 0.6665 0.023 Uiso 1 1 calc R U . . .
C17 C 0.54192(9) 0.57178(6) 0.70345(5) 0.0199(2) Uani 1 1 d . . . . .
C18 C 0.62255(9) 0.59145(6) 0.73859(5) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.6760 0.5600 0.7466 0.023 Uiso 1 1 calc R U . . .
C19 C 0.62750(8) 0.65595(6) 0.76250(5) 0.0172(2) Uani 1 1 d . . . . .
C20 C 0.54738(9) 0.70152(6) 0.75143(5) 0.0169(2) Uani 1 1 d . . . . .
C21 C 0.72259(9) 0.67969(6) 0.79419(5) 0.0180(2) Uani 1 1 d . . . . .
H21 H 0.7104 0.7280 0.8048 0.022 Uiso 1 1 calc R U . . .
C22 C 0.81491(8) 0.67904(6) 0.75602(5) 0.0174(2) Uani 1 1 d . . . . .
C23 C 0.87946(9) 0.62314(6) 0.75165(5) 0.0193(2) Uani 1 1 d . . . . .
H23 H 0.8694 0.5854 0.7754 0.023 Uiso 1 1 calc R U . . .
C24 C 0.95860(9) 0.62094(6) 0.71329(5) 0.0196(2) Uani 1 1 d . . . . .
C56 C 0.1745(3) 0.7054(2) 0.80248(18) 0.0231(7) Uani 0.6 1 d . . P A 2
H56A H 0.1752 0.6825 0.8390 0.028 Uiso 0.6 1 calc R U P A 2
H56B H 0.1167 0.6864 0.7803 0.028 Uiso 0.6 1 calc R U P A 2
C25 C 0.97202(9) 0.67714(6) 0.67922(5) 0.0191(2) Uani 1 1 d . . . . .
H25 H 1.0262 0.6770 0.6533 0.023 Uiso 1 1 calc R U . . .
C26 C 0.90775(8) 0.73386(6) 0.68215(5) 0.0169(2) Uani 1 1 d . . . . .
C27 C 0.83038(8) 0.73451(6) 0.72117(5) 0.0170(2) Uani 1 1 d . . . . .
C28 C 0.90949(8) 0.79074(6) 0.63943(5) 0.0171(2) Uani 1 1 d . . . . .
H28 H 0.8774 0.8311 0.6573 0.021 Uiso 1 1 calc R U . . .
C29 C 0.79738(11) 0.62131(7) 0.49200(6) 0.0279(3) Uani 1 1 d . . . . .
C30 C 0.88298(16) 0.63374(10) 0.45040(8) 0.0453(4) Uani 1 1 d . . . . .
H30A H 0.8611 0.6688 0.4239 0.068 Uiso 1 1 calc R U . . .
H30B H 0.8973 0.5917 0.4304 0.068 Uiso 1 1 calc R U . . .
H30C H 0.9453 0.6487 0.4703 0.068 Uiso 1 1 calc R U . . .
C31 C 0.70171(15) 0.59632(10) 0.46135(10) 0.0543(6) Uani 1 1 d . . . . .
H31A H 0.6468 0.5885 0.4879 0.081 Uiso 1 1 calc R U . . .
H31B H 0.7173 0.5539 0.4421 0.081 Uiso 1 1 calc R U . . .
H31C H 0.6793 0.6304 0.4342 0.081 Uiso 1 1 calc R U . . .
C32 C 0.83285(17) 0.56544(8) 0.53214(8) 0.0453(4) Uani 1 1 d . . . . .
H32A H 0.8980 0.5787 0.5500 0.068 Uiso 1 1 calc R U . . .
H32B H 0.8425 0.5232 0.5116 0.068 Uiso 1 1 calc R U . . .
H32C H 0.7807 0.5587 0.5605 0.068 Uiso 1 1 calc R U . . .
C33 C 0.25901(10) 0.68556(7) 0.49737(5) 0.0241(2) Uani 1 1 d . . . . .
C34 C 0.31867(13) 0.64158(10) 0.45675(8) 0.0442(4) Uani 1 1 d . . . . .
H34A H 0.3661 0.6701 0.4359 0.066 Uiso 1 1 calc R U . . .
H34B H 0.2704 0.6194 0.4309 0.066 Uiso 1 1 calc R U . . .
H34C H 0.3577 0.6071 0.4774 0.066 Uiso 1 1 calc R U . . .
C35 C 0.20020(12) 0.74128(9) 0.46576(7) 0.0362(3) Uani 1 1 d . . . . .
H35A H 0.1635 0.7698 0.4921 0.054 Uiso 1 1 calc R U . . .
H35B H 0.1508 0.7205 0.4398 0.054 Uiso 1 1 calc R U . . .
H35C H 0.2488 0.7691 0.4452 0.054 Uiso 1 1 calc R U . . .
C36 C 0.18026(11) 0.64051(8) 0.52600(6) 0.0311(3) Uani 1 1 d . . . . .
H36A H 0.2162 0.6068 0.5490 0.047 Uiso 1 1 calc R U . . .
H36B H 0.1377 0.6174 0.4979 0.047 Uiso 1 1 calc R U . . .
H36C H 0.1365 0.6685 0.5494 0.047 Uiso 1 1 calc R U . . .
C37 C 0.53570(10) 0.50253(7) 0.67541(6) 0.0273(3) Uani 1 1 d . . . . .
C38 C 0.54061(16) 0.51186(10) 0.61237(7) 0.0458(4) Uani 1 1 d . . . . .
H38A H 0.4827 0.5399 0.5996 0.069 Uiso 1 1 calc R U . . .
H38B H 0.5368 0.4675 0.5942 0.069 Uiso 1 1 calc R U . . .
H38C H 0.6054 0.5341 0.6030 0.069 Uiso 1 1 calc R U . . .
C39 C 0.43272(12) 0.46881(7) 0.68894(7) 0.0342(3) Uani 1 1 d . . . . .
H39A H 0.3760 0.4974 0.6753 0.051 Uiso 1 1 calc R U . . .
H39B H 0.4277 0.4632 0.7292 0.051 Uiso 1 1 calc R U . . .
H39C H 0.4287 0.4244 0.6709 0.051 Uiso 1 1 calc R U . . .
C40 C 0.62266(13) 0.45580(8) 0.69412(9) 0.0438(4) Uani 1 1 d . . . . .
H40A H 0.6886 0.4752 0.6832 0.066 Uiso 1 1 calc R U . . .
H40B H 0.6136 0.4113 0.6767 0.066 Uiso 1 1 calc R U . . .
H40C H 0.6218 0.4508 0.7345 0.066 Uiso 1 1 calc R U . . .
C41 C 1.02238(10) 0.55610(6) 0.70842(6) 0.0264(3) Uani 1 1 d . . . . .
C42 C 1.10631(14) 0.56241(9) 0.66548(9) 0.0456(4) Uani 1 1 d . . . . .
H42A H 1.0752 0.5735 0.6293 0.068 Uiso 1 1 calc R U . . .
H42B H 1.1435 0.5194 0.6629 0.068 Uiso 1 1 calc R U . . .
H42C H 1.1543 0.5984 0.6766 0.068 Uiso 1 1 calc R U . . .
C43 C 0.95093(15) 0.49826(9) 0.69014(10) 0.0475(4) Uani 1 1 d . . . . .
H43A H 0.8977 0.4918 0.7179 0.071 Uiso 1 1 calc R U . . .
H43B H 0.9909 0.4565 0.6865 0.071 Uiso 1 1 calc R U . . .
H43C H 0.9185 0.5096 0.6543 0.071 Uiso 1 1 calc R U . . .
C44 C 1.07097(15) 0.53736(9) 0.76507(8) 0.0436(4) Uani 1 1 d . . . . .
H44A H 1.1181 0.5734 0.7771 0.065 Uiso 1 1 calc R U . . .
H44B H 1.1090 0.4948 0.7617 0.065 Uiso 1 1 calc R U . . .
H44C H 1.0167 0.5320 0.7924 0.065 Uiso 1 1 calc R U . . .
C45 C 0.80495(11) 0.92584(7) 0.57942(6) 0.0275(3) Uani 1 1 d . . . . .
H45A H 0.7764 0.9373 0.5427 0.041 Uiso 1 1 calc R U . . .
H45B H 0.8756 0.9094 0.5756 0.041 Uiso 1 1 calc R U . . .
H45C H 0.8049 0.9662 0.6031 0.041 Uiso 1 1 calc R U . . .
C46 C 0.52760(12) 0.87215(7) 0.66904(6) 0.0300(3) Uani 1 1 d . . . . .
H46A H 0.5196 0.9045 0.6384 0.045 Uiso 1 1 calc R U . . .
H46B H 0.5852 0.8861 0.6932 0.045 Uiso 1 1 calc R U . . .
H46C H 0.4644 0.8711 0.6905 0.045 Uiso 1 1 calc R U . . .
C47 C 0.52467(15) 0.76962(8) 0.83133(6) 0.0376(4) Uani 1 1 d . . . . .
H47A H 0.4586 0.7927 0.8357 0.056 Uiso 1 1 calc R U . . .
H47B H 0.5787 0.7950 0.8511 0.056 Uiso 1 1 calc R U . . .
H47C H 0.5205 0.7237 0.8466 0.056 Uiso 1 1 calc R U . . .
C48 C 0.79163(12) 0.84143(7) 0.75887(6) 0.0306(3) Uani 1 1 d . . . . .
H48A H 0.8564 0.8612 0.7466 0.046 Uiso 1 1 calc R U . . .
H48B H 0.8008 0.8235 0.7965 0.046 Uiso 1 1 calc R U . . .
H48C H 0.7381 0.8764 0.7587 0.046 Uiso 1 1 calc R U . . .
C49 C 0.56171(9) 0.85354(6) 0.47588(5) 0.0192(2) Uani 1 1 d . . . . .
C50 C 0.52638(11) 0.92551(7) 0.47165(6) 0.0276(3) Uani 1 1 d . . . . .
H50A H 0.5814 0.9552 0.4868 0.033 Uiso 1 1 calc R U . . .
H50B H 0.4655 0.9313 0.4952 0.033 Uiso 1 1 calc R U . . .
C51 C 0.49887(11) 0.94895(7) 0.41350(6) 0.0286(3) Uani 1 1 d . . . . .
H51A H 0.5017 0.9990 0.4124 0.034 Uiso 1 1 calc R U . . .
H51B H 0.5511 0.9316 0.3877 0.034 Uiso 1 1 calc R U . . .
C52 C 0.39492(12) 0.92644(9) 0.39359(7) 0.0369(3) Uani 1 1 d . . . . .
C53 C 0.36053(18) 0.95187(12) 0.33783(9) 0.0564(6) Uani 1 1 d . . . . .
H53A H 0.4071 0.9349 0.3095 0.085 Uiso 1 1 calc R U . . .
H53B H 0.3613 1.0015 0.3378 0.085 Uiso 1 1 calc R U . . .
H53C H 0.2906 0.9358 0.3297 0.085 Uiso 1 1 calc R U . . .
C54 C 0.28258(10) 0.72290(7) 0.71941(6) 0.0255(3) Uani 1 1 d D . . . .
C55 C 0.2738(2) 0.68926(16) 0.77367(12) 0.0282(5) Uani 0.6 1 d . . P A 2
H55A H 0.3323 0.7033 0.7978 0.034 Uiso 0.6 1 calc R U P A 2
H55B H 0.2786 0.6396 0.7683 0.034 Uiso 0.6 1 calc R U P A 2
C57 C 0.15360(14) 0.78474(10) 0.81198(6) 0.0423(4) Uani 1 1 d . . . . .
C58 C 0.04746(17) 0.79982(10) 0.83073(8) 0.0494(5) Uani 1 1 d . . . . .
H58A H 0.0450 0.8459 0.8457 0.074 Uiso 1 1 calc R U . . .
H58B H 0.0284 0.7675 0.8596 0.074 Uiso 1 1 calc R U . . .
H58C H -0.0008 0.7959 0.7992 0.074 Uiso 1 1 calc R U . . .
C59 C 0.75049(9) 0.64150(7) 0.84728(5) 0.0206(2) Uani 1 1 d . . . . .
C60 C 0.80550(10) 0.68437(7) 0.89046(5) 0.0249(2) Uani 1 1 d . . . . .
H60A H 0.7541 0.7133 0.9089 0.030 Uiso 1 1 calc R U . . .
H60B H 0.8540 0.7148 0.8714 0.030 Uiso 1 1 calc R U . . .
C61 C 0.86474(11) 0.64511(8) 0.93473(5) 0.0293(3) Uani 1 1 d . . . . .
H61A H 0.8695 0.6730 0.9688 0.035 Uiso 1 1 calc R U . . .
H61B H 0.8259 0.6035 0.9437 0.035 Uiso 1 1 calc R U . . .
C62 C 0.97139(11) 0.62549(8) 0.91790(6) 0.0286(3) Uani 1 1 d . . . . .
C63 C 1.03773(13) 0.59112(8) 0.96060(7) 0.0365(3) Uani 1 1 d . . . . .
H63A H 1.0097 0.5461 0.9685 0.055 Uiso 1 1 calc R U . . .
H63B H 1.0393 0.6182 0.9947 0.055 Uiso 1 1 calc R U . . .
H63C H 1.1076 0.5865 0.9466 0.055 Uiso 1 1 calc R U . . .
C64 C 1.01818(9) 0.81168(6) 0.62413(5) 0.0202(2) Uani 1 1 d . . . . .
C65 C 1.07224(10) 0.85698(8) 0.66626(6) 0.0283(3) Uani 1 1 d . . . . .
H65A H 1.0808 0.8320 0.7016 0.034 Uiso 1 1 calc R U . . .
H65B H 1.0287 0.8971 0.6733 0.034 Uiso 1 1 calc R U . . .
C66 C 1.17682(10) 0.88038(8) 0.64702(6) 0.0294(3) Uani 1 1 d . . . . .
H66A H 1.2136 0.9028 0.6783 0.035 Uiso 1 1 calc R U . . .
H66B H 1.2176 0.8404 0.6360 0.035 Uiso 1 1 calc R U . . .
C67 C 1.16916(10) 0.92852(7) 0.59918(6) 0.0268(3) Uani 1 1 d . . . . .
C68 C 1.26342(13) 0.93602(9) 0.56538(7) 0.0392(3) Uani 1 1 d . . . . .
H68A H 1.2768 0.8935 0.5458 0.059 Uiso 1 1 calc R U . . .
H68B H 1.3222 0.9469 0.5898 0.059 Uiso 1 1 calc R U . . .
H68C H 1.2532 0.9726 0.5384 0.059 Uiso 1 1 calc R U . . .
C70 C 0.2928(4) 0.7234(3) 0.78573(17) 0.0406(11) Uani 0.4 1 d . . P A 1
H70A H 0.3297 0.6822 0.7985 0.049 Uiso 0.4 1 calc R U P A 1
H70B H 0.3331 0.7634 0.7979 0.049 Uiso 0.4 1 calc R U P A 1
O13 O 0.1872(3) 0.8433(2) 0.7964(2) 0.0541(10) Uani 0.4 1 d . . P B 1
C69 C 0.1869(6) 0.7256(3) 0.8113(3) 0.0325(14) Uani 0.4 1 d . . P A 1
H69A H 0.1390 0.6965 0.7896 0.039 Uiso 0.4 1 calc R U P A 1
H69B H 0.1910 0.7077 0.8496 0.039 Uiso 0.4 1 calc R U P A 1
O7' O 0.2023(6) 0.7247(5) 0.6960(4) 0.058(3) Uani 0.4 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.3876(14) . ?
O1 C45 1.4315(15) . ?
O2 C13 1.3786(13) . ?
O2 C46 1.4110(16) . ?
O3 C20 1.3834(14) . ?
O3 C47 1.4256(16) . ?
O4 C27 1.3826(14) . ?
O4 C48 1.4226(17) . ?
O5 C49 1.2070(15) . ?
O6 C52 1.206(2) . ?
O7 C54 1.214(3) . ?
O8 C57 1.215(3) . ?
O9 C59 1.2097(16) . ?
O10 C62 1.2081(18) . ?
O11 C64 1.2060(16) . ?
O12 C67 1.2087(18) . ?
C1 C2 1.3895(16) . ?
C1 C6 1.3961(16) . ?
C1 C28 1.5189(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3993(16) . ?
C3 C4 1.3927(17) . ?
C3 C29 1.5309(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3941(16) . ?
C5 C6 1.3939(15) . ?
C5 C7 1.5139(16) . ?
C7 H7 1.0000 . ?
C7 C8 1.5266(16) . ?
C7 C49 1.5247(15) . ?
C8 C9 1.3878(16) . ?
C8 C13 1.3995(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3993(16) . ?
C10 C11 1.3915(16) . ?
C10 C33 1.5297(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3995(16) . ?
C12 C13 1.3892(16) . ?
C12 C14 1.5183(15) . ?
C14 H14 1.0000 . ?
C14 C15 1.5223(15) . ?
C14 C54 1.5187(17) . ?
C15 C16 1.3866(16) . ?
C15 C20 1.3979(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3954(16) . ?
C17 C18 1.3918(17) . ?
C17 C37 1.5267(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3988(16) . ?
C19 C20 1.3989(15) . ?
C19 C21 1.5165(16) . ?
C21 H21 1.0000 . ?
C21 C22 1.5267(16) . ?
C21 C59 1.5239(16) . ?
C22 C23 1.3919(16) . ?
C22 C27 1.3973(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.3974(16) . ?
C24 C25 1.3936(16) . ?
C24 C41 1.5311(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.512(5) . ?
C56 C57 1.606(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.3999(16) . ?
C26 C27 1.3906(15) . ?
C26 C28 1.5243(15) . ?
C28 H28 1.0000 . ?
C28 C64 1.5251(16) . ?
C29 C30 1.532(2) . ?
C29 C31 1.518(2) . ?
C29 C32 1.533(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(2) . ?
C33 C35 1.535(2) . ?
C33 C36 1.5308(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.534(2) . ?
C37 C39 1.537(2) . ?
C37 C40 1.522(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(2) . ?
C41 C43 1.532(2) . ?
C41 C44 1.540(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.4962(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5134(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.495(2) . ?
C52 C53 1.496(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.474(3) . ?
C54 C70 1.603(4) . ?
C54 O7' 1.178(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 C58 1.491(3) . ?
C57 O13 1.295(5) . ?
C57 C69 1.245(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.5120(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.5180(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.504(2) . ?
C62 C63 1.495(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.5169(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.5177(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.497(2) . ?
C67 C68 1.492(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.521(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C45 112.79(9) . . ?
C13 O2 C46 115.42(10) . . ?
C20 O3 C47 115.25(10) . . ?
C27 O4 C48 114.29(10) . . ?
C2 C1 C6 118.61(11) . . ?
C2 C1 C28 121.92(10) . . ?
C6 C1 C28 119.11(10) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.32(11) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C29 120.09(11) . . ?
C4 C3 C2 117.34(11) . . ?
C4 C3 C29 122.57(11) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.68(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C7 121.17(10) . . ?
C6 C5 C4 119.28(10) . . ?
C6 C5 C7 119.49(10) . . ?
O1 C6 C1 119.63(10) . . ?
O1 C6 C5 119.95(10) . . ?
C5 C6 C1 120.32(11) . . ?
C5 C7 H7 107.1 . . ?
C5 C7 C8 111.58(9) . . ?
C5 C7 C49 112.97(9) . . ?
C8 C7 H7 107.1 . . ?
C49 C7 H7 107.1 . . ?
C49 C7 C8 110.68(9) . . ?
C9 C8 C7 123.55(10) . . ?
C9 C8 C13 118.61(10) . . ?
C13 C8 C7 117.80(10) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.59(10) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C33 119.26(10) . . ?
C11 C10 C9 118.25(11) . . ?
C11 C10 C33 122.48(11) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.69(11) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C14 123.89(10) . . ?
C13 C12 C11 118.38(10) . . ?
C13 C12 C14 117.50(10) . . ?
O2 C13 C8 118.86(10) . . ?
O2 C13 C12 119.40(10) . . ?
C12 C13 C8 121.47(10) . . ?
C12 C14 H14 105.8 . . ?
C12 C14 C15 109.81(9) . . ?
C12 C14 C54 115.91(10) . . ?
C15 C14 H14 105.8 . . ?
C54 C14 H14 105.8 . . ?
C54 C14 C15 112.80(10) . . ?
C16 C15 C14 119.52(10) . . ?
C16 C15 C20 119.12(10) . . ?
C20 C15 C14 121.20(10) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.20(11) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C37 118.97(11) . . ?
C18 C17 C16 117.38(11) . . ?
C18 C17 C37 123.56(11) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.24(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.57(10) . . ?
C18 C19 C21 121.34(10) . . ?
C20 C19 C21 119.71(10) . . ?
O3 C20 C15 118.47(10) . . ?
O3 C20 C19 121.06(10) . . ?
C15 C20 C19 120.34(10) . . ?
C19 C21 H21 107.0 . . ?
C19 C21 C22 109.69(9) . . ?
C19 C21 C59 116.75(10) . . ?
C22 C21 H21 107.0 . . ?
C59 C21 H21 107.0 . . ?
C59 C21 C22 108.93(9) . . ?
C23 C22 C21 122.33(10) . . ?
C23 C22 C27 118.83(11) . . ?
C27 C22 C21 118.66(10) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.84(11) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C41 118.92(11) . . ?
C25 C24 C23 117.87(11) . . ?
C25 C24 C41 123.13(11) . . ?
H56A C56 H56B 107.5 . . ?
C55 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C55 C56 C57 114.8(3) . . ?
C57 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.71(11) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C28 122.60(10) . . ?
C27 C26 C25 118.81(10) . . ?
C27 C26 C28 118.06(10) . . ?
O4 C27 C22 119.12(10) . . ?
O4 C27 C26 119.71(10) . . ?
C26 C27 C22 120.92(10) . . ?
C1 C28 C26 108.70(9) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C64 115.14(9) . . ?
C26 C28 H28 106.5 . . ?
C26 C28 C64 112.86(9) . . ?
C64 C28 H28 106.5 . . ?
C3 C29 C30 108.25(12) . . ?
C3 C29 C32 110.33(12) . . ?
C30 C29 C32 108.34(14) . . ?
C31 C29 C3 112.46(12) . . ?
C31 C29 C30 109.42(15) . . ?
C31 C29 C32 107.96(15) . . ?
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 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C34 109.68(11) . . ?
C10 C33 C35 108.81(11) . . ?
C10 C33 C36 112.22(11) . . ?
C34 C33 C35 110.03(13) . . ?
C36 C33 C34 108.09(13) . . ?
C36 C33 C35 107.99(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 C38 109.19(12) . . ?
C17 C37 C39 109.47(11) . . ?
C38 C37 C39 108.35(13) . . ?
C40 C37 C17 112.24(11) . . ?
C40 C37 C38 108.82(14) . . ?
C40 C37 C39 108.71(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 C43 108.56(12) . . ?
C24 C41 C44 110.31(12) . . ?
C42 C41 C24 112.34(11) . . ?
C42 C41 C43 107.69(14) . . ?
C42 C41 C44 109.56(14) . . ?
C43 C41 C44 108.25(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C7 123.14(11) . . ?
O5 C49 C50 122.46(11) . . ?
C50 C49 C7 114.39(10) . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
C49 C50 C51 114.88(12) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.84(12) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
O6 C52 C51 121.79(15) . . ?
O6 C52 C53 121.90(17) . . ?
C51 C52 C53 116.30(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 C14 121.2(3) . . ?
O7 C54 C55 118.7(3) . . ?
C14 C54 C70 108.5(2) . . ?
C55 C54 C14 119.87(14) . . ?
O7' C54 C14 127.8(5) . . ?
O7' C54 C70 122.3(5) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 C56 113.2(2) . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
O8 C57 C56 113.7(3) . . ?
O8 C57 C58 132.7(2) . . ?
C58 C57 C56 113.5(2) . . ?
O13 C57 C58 103.2(3) . . ?
C69 C57 C58 121.0(4) . . ?
C69 C57 O13 135.6(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 C21 123.29(11) . . ?
O9 C59 C60 122.86(11) . . ?
C60 C59 C21 113.85(10) . . ?
C59 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C59 C60 C61 115.24(12) . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.63(11) . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
O10 C62 C61 120.90(13) . . ?
O10 C62 C63 122.03(14) . . ?
C63 C62 C61 117.07(13) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O11 C64 C28 122.75(11) . . ?
O11 C64 C65 122.48(11) . . ?
C65 C64 C28 114.73(10) . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.45(12) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 C65 112.43(11) . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
O12 C67 C66 122.32(13) . . ?
O12 C67 C68 121.55(14) . . ?
C68 C67 C66 116.13(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C54 C70 H70A 109.6 . . ?
C54 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C69 C70 C54 110.2(4) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C57 C69 C70 110.5(6) . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 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
O5 C49 C50 C51 6.96(19) . . . . ?
O7 C54 C55 C56 -29.9(4) . . . . ?
O9 C59 C60 C61 20.05(18) . . . . ?
O11 C64 C65 C66 2.15(19) . . . . ?
C1 C2 C3 C4 -1.89(18) . . . . ?
C1 C2 C3 C29 178.46(12) . . . . ?
C1 C28 C64 O11 -21.95(17) . . . . ?
C1 C28 C64 C65 156.01(11) . . . . ?
C2 C1 C6 O1 -176.18(10) . . . . ?
C2 C1 C6 C5 7.48(16) . . . . ?
C2 C1 C28 C26 -54.98(14) . . . . ?
C2 C1 C28 C64 72.75(14) . . . . ?
C2 C3 C4 C5 4.38(18) . . . . ?
C2 C3 C29 C30 -70.77(16) . . . . ?
C2 C3 C29 C31 168.22(15) . . . . ?
C2 C3 C29 C32 47.62(18) . . . . ?
C3 C4 C5 C6 -0.96(17) . . . . ?
C3 C4 C5 C7 -178.22(11) . . . . ?
C4 C3 C29 C30 109.60(15) . . . . ?
C4 C3 C29 C31 -11.4(2) . . . . ?
C4 C3 C29 C32 -132.01(15) . . . . ?
C4 C5 C6 O1 178.55(10) . . . . ?
C4 C5 C6 C1 -5.12(16) . . . . ?
C4 C5 C7 C8 60.16(14) . . . . ?
C4 C5 C7 C49 -65.31(14) . . . . ?
C5 C7 C8 C9 -103.19(12) . . . . ?
C5 C7 C8 C13 74.37(13) . . . . ?
C5 C7 C49 O5 42.70(16) . . . . ?
C5 C7 C49 C50 -136.19(11) . . . . ?
C6 C1 C2 C3 -3.95(18) . . . . ?
C6 C1 C28 C26 118.03(11) . . . . ?
C6 C1 C28 C64 -114.24(12) . . . . ?
C6 C5 C7 C8 -117.10(11) . . . . ?
C6 C5 C7 C49 117.44(11) . . . . ?
C7 C5 C6 O1 -4.14(15) . . . . ?
C7 C5 C6 C1 172.19(10) . . . . ?
C7 C8 C9 C10 176.81(11) . . . . ?
C7 C8 C13 O2 -4.04(15) . . . . ?
C7 C8 C13 C12 -178.01(10) . . . . ?
C7 C49 C50 C51 -174.14(11) . . . . ?
C8 C7 C49 O5 -83.25(14) . . . . ?
C8 C7 C49 C50 97.87(12) . . . . ?
C8 C9 C10 C11 1.04(17) . . . . ?
C8 C9 C10 C33 179.87(11) . . . . ?
C9 C8 C13 O2 173.64(10) . . . . ?
C9 C8 C13 C12 -0.33(17) . . . . ?
C9 C10 C11 C12 -0.30(17) . . . . ?
C9 C10 C33 C34 54.95(17) . . . . ?
C9 C10 C33 C35 -65.46(15) . . . . ?
C9 C10 C33 C36 175.10(12) . . . . ?
C10 C11 C12 C13 -0.72(17) . . . . ?
C10 C11 C12 C14 -175.17(11) . . . . ?
C11 C10 C33 C34 -126.27(14) . . . . ?
C11 C10 C33 C35 113.32(14) . . . . ?
C11 C10 C33 C36 -6.11(17) . . . . ?
C11 C12 C13 O2 -172.90(10) . . . . ?
C11 C12 C13 C8 1.04(17) . . . . ?
C11 C12 C14 C15 99.15(13) . . . . ?
C11 C12 C14 C54 -30.12(16) . . . . ?
C12 C14 C15 C16 -55.73(14) . . . . ?
C12 C14 C15 C20 119.53(12) . . . . ?
C12 C14 C54 O7 -17.2(3) . . . . ?
C12 C14 C54 C55 157.14(18) . . . . ?
C12 C14 C54 C70 -173.9(3) . . . . ?
C12 C14 C54 O7' -7.6(7) . . . . ?
C13 C8 C9 C10 -0.73(17) . . . . ?
C13 C12 C14 C15 -75.36(13) . . . . ?
C13 C12 C14 C54 155.38(11) . . . . ?
C14 C12 C13 O2 1.91(16) . . . . ?
C14 C12 C13 C8 175.85(10) . . . . ?
C14 C15 C16 C17 174.72(11) . . . . ?
C14 C15 C20 O3 4.47(16) . . . . ?
C14 C15 C20 C19 -171.50(10) . . . . ?
C14 C54 C55 C56 155.6(2) . . . . ?
C14 C54 C70 C69 167.8(4) . . . . ?
C15 C14 C54 O7 -145.0(3) . . . . ?
C15 C14 C54 C55 29.3(2) . . . . ?
C15 C14 C54 C70 58.4(3) . . . . ?
C15 C14 C54 O7' -135.4(7) . . . . ?
C15 C16 C17 C18 -2.05(18) . . . . ?
C15 C16 C17 C37 -178.74(11) . . . . ?
C16 C15 C20 O3 179.75(10) . . . . ?
C16 C15 C20 C19 3.78(16) . . . . ?
C16 C17 C18 C19 1.70(18) . . . . ?
C16 C17 C37 C38 60.56(16) . . . . ?
C16 C17 C37 C39 -57.90(16) . . . . ?
C16 C17 C37 C40 -178.69(14) . . . . ?
C17 C18 C19 C20 1.32(17) . . . . ?
C17 C18 C19 C21 -171.52(11) . . . . ?
C18 C17 C37 C38 -115.91(15) . . . . ?
C18 C17 C37 C39 125.63(13) . . . . ?
C18 C17 C37 C40 4.84(19) . . . . ?
C18 C19 C20 O3 -179.95(10) . . . . ?
C18 C19 C20 C15 -4.09(16) . . . . ?
C18 C19 C21 C22 60.11(14) . . . . ?
C18 C19 C21 C59 -64.39(14) . . . . ?
C19 C21 C22 C23 -91.75(13) . . . . ?
C19 C21 C22 C27 83.23(13) . . . . ?
C19 C21 C59 O9 28.83(17) . . . . ?
C19 C21 C59 C60 -150.35(10) . . . . ?
C20 C15 C16 C17 -0.65(17) . . . . ?
C20 C19 C21 C22 -112.65(11) . . . . ?
C20 C19 C21 C59 122.85(12) . . . . ?
C21 C19 C20 O3 -6.99(16) . . . . ?
C21 C19 C20 C15 168.87(10) . . . . ?
C21 C22 C23 C24 174.62(11) . . . . ?
C21 C22 C27 O4 0.03(16) . . . . ?
C21 C22 C27 C26 -174.22(10) . . . . ?
C21 C59 C60 C61 -160.77(11) . . . . ?
C22 C21 C59 O9 -96.05(13) . . . . ?
C22 C21 C59 C60 84.77(12) . . . . ?
C22 C23 C24 C25 0.44(18) . . . . ?
C22 C23 C24 C41 -176.34(11) . . . . ?
C23 C22 C27 O4 175.19(10) . . . . ?
C23 C22 C27 C26 0.94(17) . . . . ?
C23 C24 C25 C26 -1.14(18) . . . . ?
C23 C24 C41 C42 -179.11(14) . . . . ?
C23 C24 C41 C43 61.90(17) . . . . ?
C23 C24 C41 C44 -56.56(16) . . . . ?
C24 C25 C26 C27 1.72(17) . . . . ?
C24 C25 C26 C28 -169.82(11) . . . . ?
C25 C24 C41 C42 4.28(19) . . . . ?
C25 C24 C41 C43 -114.70(15) . . . . ?
C25 C24 C41 C44 126.84(14) . . . . ?
C25 C26 C27 O4 -175.82(10) . . . . ?
C25 C26 C27 C22 -1.61(17) . . . . ?
C25 C26 C28 C1 85.40(13) . . . . ?
C25 C26 C28 C64 -43.61(15) . . . . ?
C26 C28 C64 O11 103.66(14) . . . . ?
C26 C28 C64 C65 -78.38(13) . . . . ?
C27 C22 C23 C24 -0.35(17) . . . . ?
C27 C26 C28 C1 -86.19(12) . . . . ?
C27 C26 C28 C64 144.79(11) . . . . ?
C28 C1 C2 C3 169.09(11) . . . . ?
C28 C1 C6 O1 10.57(15) . . . . ?
C28 C1 C6 C5 -165.77(10) . . . . ?
C28 C26 C27 O4 -3.90(16) . . . . ?
C28 C26 C27 C22 170.32(10) . . . . ?
C28 C64 C65 C66 -175.82(11) . . . . ?
C29 C3 C4 C5 -175.98(12) . . . . ?
C33 C10 C11 C12 -179.09(11) . . . . ?
C37 C17 C18 C19 178.23(12) . . . . ?
C41 C24 C25 C26 175.50(11) . . . . ?
C45 O1 C6 C1 79.75(13) . . . . ?
C45 O1 C6 C5 -103.89(12) . . . . ?
C46 O2 C13 C8 96.67(13) . . . . ?
C46 O2 C13 C12 -89.23(13) . . . . ?
C47 O3 C20 C15 109.05(14) . . . . ?
C47 O3 C20 C19 -75.02(15) . . . . ?
C48 O4 C27 C22 93.51(13) . . . . ?
C48 O4 C27 C26 -92.17(13) . . . . ?
C49 C7 C8 C9 23.54(15) . . . . ?
C49 C7 C8 C13 -158.91(10) . . . . ?
C49 C50 C51 C52 79.20(16) . . . . ?
C50 C51 C52 O6 -2.7(3) . . . . ?
C50 C51 C52 C53 176.10(17) . . . . ?
C54 C14 C15 C16 75.20(14) . . . . ?
C54 C14 C15 C20 -109.54(13) . . . . ?
C54 C70 C69 C57 -81.8(6) . . . . ?
C55 C56 C57 O8 -14.2(4) . . . . ?
C55 C56 C57 C58 169.3(2) . . . . ?
C57 C56 C55 C54 -56.4(4) . . . . ?
C58 C57 C69 C70 174.9(3) . . . . ?
C59 C21 C22 C23 37.16(15) . . . . ?
C59 C21 C22 C27 -147.86(11) . . . . ?
C59 C60 C61 C62 84.91(15) . . . . ?
C60 C61 C62 O10 -4.2(2) . . . . ?
C60 C61 C62 C63 175.64(13) . . . . ?
C64 C65 C66 C67 68.63(16) . . . . ?
C65 C66 C67 O12 20.8(2) . . . . ?
C65 C66 C67 C68 -159.94(13) . . . . ?
O13 C57 C69 C70 0.1(9) . . . . ?
O7' C54 C70 C69 0.7(9) . . . . ?

_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_5B
_database_code_depnum_ccdc_archive 'CCDC 2126918'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_5B                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data were cut at 1.0 angstrom as above this the R(int) > 25% experience has show that this added more noise to the data than useful data.
;
_vrf_PLAT215_5B                  
;
PROBLEM: Disordered C20       has ADP max/min Ratio .....        4.1 Note
RESPONSE: This relates to a disordered tBu group that is modelled at partial occupancy.
;
_vrf_PLAT242_5B                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C15 Check
RESPONSE: This relates to a disordered tBu group that is modelled at partial occupancy.
;
_vrf_PLAT340_5B                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01014 Ang.
RESPONSE: This relates to the crystals being weakly diffracting and data being of limited quality. A comment is included in refine special details.
;
# Added during the CSD deposition process: Monday 24 January 2022 10:15 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H100 N4 O4'
_chemical_formula_weight         1325.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0070 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   16.383(11)
_cell_length_b                   11.516(7)
_cell_length_c                   21.907(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.553(17)
_cell_angle_gamma                90
_cell_volume                     3789(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1239
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      13.54

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   0.613
_exptl_transmission_factor_max   0.744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0891 before and 0.0574 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0886 before and 0.0575 after correction.
 The Ratio of minimum to maximum transmission is 0.83.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 32016 reflections, Rint = 0.1014
 (13163 with I > 3sig(I), Rint = 0.0623)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Advanced Light Source station 12.2.1'
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3967
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         21.423
_diffrn_reflns_theta_full        21.423
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.911
_reflns_number_total             3967
_reflns_number_gt                3366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex II (Bruker)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component twin. Crystals were weakly diffracting
 but a sensible model could be arrived at.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+4.8341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3967
_refine_ls_number_parameters     481
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3313(2) 0.8231(3) 0.2243(2) 0.0379(9) Uani 1 1 d . . . . .
O2 O 0.3717(3) 0.8594(3) 0.37672(17) 0.0403(9) Uani 1 1 d . . . . .
N1 N 0.6493(3) 0.8077(4) 0.3630(3) 0.0453(14) Uani 1 1 d . . . . .
N2 N 0.2125(3) 0.7926(4) 0.5096(3) 0.0417(13) Uani 1 1 d . . . . .
C1 C 0.3541(4) 0.7063(5) 0.1419(3) 0.0354(15) Uani 1 1 d . . . . .
C2 C 0.4078(4) 0.6294(5) 0.1256(3) 0.0408(16) Uani 1 1 d . . . . .
H2 H 0.387410 0.600450 0.081421 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4897(4) 0.5939(4) 0.1717(4) 0.0422(14) Uani 1 1 d . . . . .
C4 C 0.5179(4) 0.6360(5) 0.2370(3) 0.0378(15) Uani 1 1 d . . . . .
H4 H 0.573693 0.611633 0.269481 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4657(4) 0.7131(5) 0.2552(3) 0.0347(15) Uani 1 1 d . . . . .
C6 C 0.3852(4) 0.7496(4) 0.2064(3) 0.0334(12) Uani 1 1 d . . . . .
C7 C 0.4889(4) 0.7495(6) 0.3272(3) 0.0396(15) Uani 1 1 d . . . . .
H7 H 0.473886 0.833551 0.327407 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4310(4) 0.6808(5) 0.3531(3) 0.0366(15) Uani 1 1 d . . . . .
C9 C 0.4301(4) 0.5610(6) 0.3530(3) 0.0414(16) Uani 1 1 d . . . . .
H9 H 0.471580 0.521268 0.340175 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3715(4) 0.4954(4) 0.3706(3) 0.0375(13) Uani 1 1 d . . . . .
C11 C 0.3092(4) 0.5548(5) 0.3866(3) 0.0402(16) Uani 1 1 d . . . . .
H11 H 0.265368 0.512309 0.395422 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3095(4) 0.6773(5) 0.3902(3) 0.0382(15) Uani 1 1 d . . . . .
C13 C 0.3715(4) 0.7383(4) 0.3744(3) 0.0385(13) Uani 1 1 d . . . . .
C14 C 0.2402(4) 0.7402(5) 0.4084(3) 0.0352(15) Uani 1 1 d . . . . .
H14 H 0.247562 0.825217 0.402940 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5461(5) 0.5064(5) 0.1527(4) 0.0513(13) Uani 1 1 d . . . . .
C22 C 0.3772(4) 0.3612(4) 0.3728(3) 0.0427(13) Uani 1 1 d . . . . .
C23 C 0.4665(5) 0.3287(5) 0.4293(4) 0.066(2) Uani 1 1 d . . . . .
H23A H 0.515318 0.365888 0.421512 0.099 Uiso 1 1 calc R U . . .
H23B H 0.467017 0.355270 0.471954 0.099 Uiso 1 1 calc R U . . .
H23C H 0.474230 0.244209 0.430483 0.099 Uiso 1 1 calc R U . . .
C24 C 0.3013(5) 0.3046(6) 0.3840(4) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.244832 0.325948 0.347767 0.094 Uiso 1 1 calc R U . . .
H24B H 0.308528 0.220094 0.385058 0.094 Uiso 1 1 calc R U . . .
H24C H 0.301315 0.331155 0.426529 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3798(5) 0.3146(6) 0.3078(4) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.429092 0.351131 0.300366 0.103 Uiso 1 1 calc R U . . .
H25B H 0.388526 0.230238 0.311139 0.103 Uiso 1 1 calc R U . . .
H25C H 0.323503 0.332648 0.270467 0.103 Uiso 1 1 calc R U . . .
C26 C 0.3482(5) 0.9438(4) 0.2197(4) 0.0512(15) Uani 1 1 d . . . . .
H26A H 0.307760 0.989952 0.232979 0.077 Uiso 1 1 calc R U . . .
H26B H 0.409956 0.961477 0.249224 0.077 Uiso 1 1 calc R U . . .
H26C H 0.338496 0.962845 0.173685 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4312(5) 0.9034(5) 0.4388(3) 0.0513(15) Uani 1 1 d . . . . .
H27A H 0.428963 0.988412 0.437977 0.077 Uiso 1 1 calc R U . . .
H27B H 0.413968 0.874559 0.474099 0.077 Uiso 1 1 calc R U . . .
H27C H 0.491817 0.877586 0.447505 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5878(4) 0.7343(6) 0.3703(3) 0.0434(16) Uani 1 1 d . . . . .
C29 C 0.6326(4) 0.6479(6) 0.4133(3) 0.0519(19) Uani 1 1 d . . . . .
H29 H 0.606676 0.585272 0.427550 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7263(4) 0.6694(5) 0.4332(4) 0.0509(16) Uani 1 1 d . . . . .
H30 H 0.773549 0.622818 0.462540 0.061 Uiso 1 1 calc R U . . .
C31 C 0.7349(4) 0.7691(6) 0.4022(3) 0.0531(18) Uani 1 1 d . . . . .
C32 C 0.8150(4) 0.8303(6) 0.4035(4) 0.0561(18) Uani 1 1 d . . . . .
H32A H 0.868221 0.796852 0.438477 0.084 Uiso 1 1 calc R U . . .
H32B H 0.810946 0.912881 0.412735 0.084 Uiso 1 1 calc R U . . .
H32C H 0.818988 0.821664 0.360306 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6295(4) 0.9154(5) 0.3271(3) 0.0463(16) Uani 1 1 d . . . . .
C34 C 0.5994(5) 1.0093(6) 0.3529(4) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.590456 1.001529 0.393026 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5827(5) 1.1139(7) 0.3188(6) 0.089(3) Uani 1 1 d . . . . .
H35 H 0.561330 1.178235 0.335285 0.107 Uiso 1 1 calc R U . . .
C36 C 0.5965(6) 1.1249(9) 0.2633(6) 0.104(3) Uani 1 1 d . . . . .
H36 H 0.585813 1.197361 0.240708 0.125 Uiso 1 1 calc R U . . .
C37 C 0.6254(7) 1.0344(9) 0.2389(5) 0.098(3) Uani 1 1 d . . . . .
H37 H 0.635229 1.043963 0.199248 0.118 Uiso 1 1 calc R U . . .
C38 C 0.6413(5) 0.9270(7) 0.2704(4) 0.068(2) Uani 1 1 d . . . . .
H38 H 0.660129 0.862898 0.251978 0.082 Uiso 1 1 calc R U . . .
C39 C 0.2539(4) 0.7208(6) 0.4791(3) 0.0435(17) Uani 1 1 d . . . . .
C40 C 0.2904(4) 0.6334(6) 0.5220(3) 0.0508(18) Uani 1 1 d . . . . .
H40 H 0.322600 0.570358 0.514439 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2743(4) 0.6488(5) 0.5791(3) 0.0469(17) Uani 1 1 d . . . . .
H41 H 0.292982 0.598686 0.616651 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2270(4) 0.7481(5) 0.5715(3) 0.0448(15) Uani 1 1 d . . . . .
C43 C 0.1921(5) 0.8105(6) 0.6164(3) 0.0539(19) Uani 1 1 d . . . . .
H43A H 0.210716 0.769066 0.658890 0.081 Uiso 1 1 calc R U . . .
H43B H 0.126962 0.813425 0.595182 0.081 Uiso 1 1 calc R U . . .
H43C H 0.215959 0.889696 0.624371 0.081 Uiso 1 1 calc R U . . .
C44 C 0.1653(5) 0.8960(5) 0.4806(3) 0.0493(17) Uani 1 1 d . . . . .
C45 C 0.2088(5) 0.9909(6) 0.4715(4) 0.0537(18) Uani 1 1 d . . . . .
H45 H 0.271760 0.989825 0.486026 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1598(6) 1.0915(7) 0.4404(4) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.189288 1.158045 0.433412 0.078 Uiso 1 1 calc R U . . .
C47 C 0.0686(6) 1.0909(7) 0.4203(4) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.035549 1.158511 0.400163 0.089 Uiso 1 1 calc R U . . .
C48 C 0.0247(5) 0.9963(7) 0.4286(5) 0.074(2) Uani 1 1 d . . . . .
H48 H -0.038198 0.997766 0.414151 0.089 Uiso 1 1 calc R U . . .
C49 C 0.0718(5) 0.8982(6) 0.4581(4) 0.062(2) Uani 1 1 d . . . . .
H49 H 0.041128 0.831368 0.463206 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6217(11) 0.4588(14) 0.2139(8) 0.062(3) Uani 0.5 1 d . . P A 1
H17A H 0.597436 0.422817 0.243533 0.093 Uiso 0.5 1 calc R U P A 1
H17B H 0.654804 0.400670 0.200226 0.093 Uiso 0.5 1 calc R U P A 1
H17C H 0.661848 0.522338 0.237291 0.093 Uiso 0.5 1 calc R U P A 1
C19 C 0.4878(12) 0.3981(17) 0.1176(8) 0.054(4) Uani 0.5 1 d . . P A 1
H19A H 0.462669 0.363469 0.147212 0.082 Uiso 0.5 1 calc R U P A 1
H19B H 0.439367 0.422598 0.076101 0.082 Uiso 0.5 1 calc R U P A 1
H19C H 0.524950 0.340622 0.107779 0.082 Uiso 0.5 1 calc R U P A 1
C21 C 0.5849(11) 0.5603(13) 0.1088(10) 0.070(4) Uani 0.5 1 d . . P A 1
H21A H 0.620541 0.502555 0.097444 0.105 Uiso 0.5 1 calc R U P A 1
H21B H 0.536861 0.588168 0.067936 0.105 Uiso 0.5 1 calc R U P A 1
H21C H 0.622901 0.625692 0.131966 0.105 Uiso 0.5 1 calc R U P A 1
C16 C 0.6444(12) 0.518(2) 0.1910(14) 0.119(7) Uani 0.5 1 d . . P A 2
H16A H 0.675290 0.459118 0.175844 0.179 Uiso 0.5 1 calc R U P A 2
H16B H 0.663593 0.595508 0.183811 0.179 Uiso 0.5 1 calc R U P A 2
H16C H 0.658860 0.506936 0.238591 0.179 Uiso 0.5 1 calc R U P A 2
C18 C 0.510(2) 0.394(2) 0.153(3) 0.186(12) Uani 0.5 1 d . . P A 2
H18A H 0.445424 0.395998 0.127072 0.279 Uiso 0.5 1 calc R U P A 2
H18B H 0.537522 0.337654 0.134352 0.279 Uiso 0.5 1 calc R U P A 2
H18C H 0.521561 0.372609 0.199432 0.279 Uiso 0.5 1 calc R U P A 2
C20 C 0.5305(19) 0.525(4) 0.0824(12) 0.189(13) Uani 0.5 1 d . . P A 2
H20A H 0.466642 0.518535 0.054707 0.283 Uiso 0.5 1 calc R U P A 2
H20B H 0.551267 0.602819 0.077186 0.283 Uiso 0.5 1 calc R U P A 2
H20C H 0.563073 0.466645 0.068609 0.283 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.387(6) . ?
O1 C26 1.429(6) . ?
O2 C13 1.396(6) . ?
O2 C27 1.413(6) . ?
N1 C31 1.393(8) . ?
N1 C28 1.373(8) . ?
N1 C33 1.434(8) . ?
N2 C42 1.380(8) . ?
N2 C39 1.398(8) . ?
N2 C44 1.423(8) . ?
C1 C2 1.390(8) . ?
C1 C6 1.391(9) . ?
C1 C14 1.547(9) 2 ?
C2 C3 1.380(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(9) . ?
C3 C15 1.534(7) . ?
C4 C5 1.398(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(9) . ?
C5 C7 1.524(9) . ?
C7 C8 1.510(8) . ?
C7 C28 1.525(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.380(9) . ?
C8 C13 1.403(9) . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(9) . ?
C10 C22 1.548(7) . ?
C11 C12 1.413(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(9) . ?
C12 C14 1.527(8) . ?
C14 C39 1.490(9) . ?
C14 H14 1.0000 . ?
C15 C21 1.485(16) . ?
C15 C16 1.50(2) . ?
C15 C17 1.518(18) . ?
C15 C18 1.42(2) . ?
C15 C20 1.47(2) . ?
C15 C19 1.572(18) . ?
C22 C24 1.508(9) . ?
C22 C23 1.538(9) . ?
C22 C25 1.539(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.365(9) . ?
C29 C30 1.440(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.480(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.337(10) . ?
C33 C34 1.400(10) . ?
C34 C35 1.386(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.330(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.341(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.344(9) . ?
C40 C41 1.389(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.353(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.502(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.363(8) . ?
C44 C49 1.409(9) . ?
C45 C46 1.419(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.357(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C6 O1 C26 114.2(4) . . ?
C13 O2 C27 112.5(4) . . ?
C31 N1 C28 109.7(5) . . ?
C31 N1 C33 124.4(5) . . ?
C28 N1 C33 125.5(5) . . ?
C42 N2 C39 108.9(5) . . ?
C42 N2 C44 126.8(5) . . ?
C39 N2 C44 124.3(5) . . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 C14 122.2(5) . 2 ?
C6 C1 C14 119.3(5) . 2 ?
C3 C2 C1 122.1(6) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C15 120.8(6) . . ?
C4 C3 C15 121.0(6) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 C7 118.7(5) . . ?
C4 C5 C7 122.8(5) . . ?
O1 C6 C1 119.3(5) . . ?
O1 C6 C5 118.9(5) . . ?
C1 C6 C5 121.6(4) . . ?
C8 C7 C5 108.1(5) . . ?
C8 C7 C28 112.3(5) . . ?
C5 C7 C28 112.0(5) . . ?
C8 C7 H7 108.1 . . ?
C5 C7 H7 108.1 . . ?
C28 C7 H7 108.1 . . ?
C9 C8 C13 117.7(5) . . ?
C9 C8 C7 122.0(5) . . ?
C13 C8 C7 120.2(5) . . ?
C8 C9 C10 123.4(6) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 117.5(5) . . ?
C11 C10 C22 121.7(6) . . ?
C9 C10 C22 120.7(6) . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C14 121.3(5) . . ?
C11 C12 C14 120.1(5) . . ?
C12 C13 O2 119.3(6) . . ?
C12 C13 C8 121.3(4) . . ?
O2 C13 C8 119.4(5) . . ?
C39 C14 C12 112.4(5) . . ?
C39 C14 C1 113.2(5) . 2 ?
C12 C14 C1 109.3(5) . 2 ?
C39 C14 H14 107.2 . . ?
C12 C14 H14 107.2 . . ?
C1 C14 H14 107.2 2 . ?
C21 C15 C3 111.2(8) . . ?
C16 C15 C3 114.8(11) . . ?
C21 C15 C17 108.2(10) . . ?
C3 C15 C17 111.4(8) . . ?
C16 C15 C18 116(2) . . ?
C3 C15 C18 107.0(13) . . ?
C16 C15 C20 105.8(15) . . ?
C3 C15 C20 108.4(11) . . ?
C18 C15 C20 104(3) . . ?
C21 C15 C19 110.4(11) . . ?
C3 C15 C19 109.8(9) . . ?
C17 C15 C19 105.5(10) . . ?
C24 C22 C23 110.2(5) . . ?
C24 C22 C25 109.3(5) . . ?
C23 C22 C25 106.9(6) . . ?
C24 C22 C10 113.1(6) . . ?
C23 C22 C10 107.1(4) . . ?
C25 C22 C10 110.0(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 108.2(6) . . ?
C29 C28 C7 131.0(6) . . ?
N1 C28 C7 120.3(5) . . ?
C28 C29 C30 107.3(6) . . ?
C28 C29 H29 126.4 . . ?
C30 C29 H29 126.4 . . ?
C31 C30 C29 107.6(6) . . ?
C31 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
C30 C31 N1 107.2(5) . . ?
C30 C31 C32 131.0(6) . . ?
N1 C31 C32 121.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 120.2(7) . . ?
C38 C33 N1 120.7(7) . . ?
C34 C33 N1 119.0(6) . . ?
C35 C34 C33 118.6(8) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 120.5(9) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.5(9) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 121.3(10) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 118.9(9) . . ?
C33 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 N2 105.9(6) . . ?
C40 C39 C14 132.8(6) . . ?
N2 C39 C14 120.5(5) . . ?
C39 C40 C41 110.0(6) . . ?
C39 C40 H40 125.0 . . ?
C41 C40 H40 125.0 . . ?
C42 C41 C40 107.7(6) . . ?
C42 C41 H41 126.2 . . ?
C40 C41 H41 126.2 . . ?
C41 C42 N2 107.4(5) . . ?
C41 C42 C43 132.3(6) . . ?
N2 C42 C43 120.3(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 119.6(6) . . ?
C45 C44 N2 120.9(6) . . ?
C49 C44 N2 119.5(5) . . ?
C44 C45 C46 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 118.8(7) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C46 121.7(8) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 119.7(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C44 120.4(7) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 C1 C2 C3 1.0(8) . . . . ?
C14 C1 C2 C3 -176.0(5) 2 . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C1 C2 C3 C15 178.3(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C15 C3 C4 C5 -178.1(5) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C3 C4 C5 C7 172.6(5) . . . . ?
C26 O1 C6 C1 -95.7(6) . . . . ?
C26 O1 C6 C5 89.9(6) . . . . ?
C2 C1 C6 O1 -177.7(4) . . . . ?
C14 C1 C6 O1 -0.6(7) 2 . . . ?
C2 C1 C6 C5 -3.4(7) . . . . ?
C14 C1 C6 C5 173.6(5) 2 . . . ?
C4 C5 C6 O1 177.9(4) . . . . ?
C7 C5 C6 O1 3.6(7) . . . . ?
C4 C5 C6 C1 3.6(7) . . . . ?
C7 C5 C6 C1 -170.7(5) . . . . ?
C6 C5 C7 C8 72.7(6) . . . . ?
C4 C5 C7 C8 -101.3(6) . . . . ?
C6 C5 C7 C28 -163.1(5) . . . . ?
C4 C5 C7 C28 22.9(8) . . . . ?
C5 C7 C8 C9 57.0(7) . . . . ?
C28 C7 C8 C9 -67.0(7) . . . . ?
C5 C7 C8 C13 -118.9(6) . . . . ?
C28 C7 C8 C13 117.1(6) . . . . ?
C13 C8 C9 C10 2.3(8) . . . . ?
C7 C8 C9 C10 -173.7(5) . . . . ?
C8 C9 C10 C11 2.4(8) . . . . ?
C8 C9 C10 C22 -176.8(5) . . . . ?
C9 C10 C11 C12 -4.9(8) . . . . ?
C22 C10 C11 C12 174.3(5) . . . . ?
C10 C11 C12 C13 2.7(8) . . . . ?
C10 C11 C12 C14 -179.7(5) . . . . ?
C11 C12 C13 O2 179.0(5) . . . . ?
C14 C12 C13 O2 1.4(8) . . . . ?
C11 C12 C13 C8 2.2(8) . . . . ?
C14 C12 C13 C8 -175.4(5) . . . . ?
C27 O2 C13 C12 93.2(6) . . . . ?
C27 O2 C13 C8 -89.9(7) . . . . ?
C9 C8 C13 C12 -4.6(7) . . . . ?
C7 C8 C13 C12 171.4(6) . . . . ?
C9 C8 C13 O2 178.6(5) . . . . ?
C7 C8 C13 O2 -5.4(7) . . . . ?
C13 C12 C14 C39 -113.5(6) . . . . ?
C11 C12 C14 C39 68.9(7) . . . . ?
C13 C12 C14 C1 119.9(6) . . . 2 ?
C11 C12 C14 C1 -57.7(7) . . . 2 ?
C2 C3 C15 C21 72.5(11) . . . . ?
C4 C3 C15 C21 -110.3(10) . . . . ?
C2 C3 C15 C16 151.2(14) . . . . ?
C4 C3 C15 C16 -31.6(15) . . . . ?
C2 C3 C15 C17 -166.6(9) . . . . ?
C4 C3 C15 C17 10.5(10) . . . . ?
C2 C3 C15 C18 -79(2) . . . . ?
C4 C3 C15 C18 98(2) . . . . ?
C2 C3 C15 C20 33.2(19) . . . . ?
C4 C3 C15 C20 -149.6(18) . . . . ?
C2 C3 C15 C19 -50.1(10) . . . . ?
C4 C3 C15 C19 127.1(9) . . . . ?
C11 C10 C22 C24 8.4(8) . . . . ?
C9 C10 C22 C24 -172.5(6) . . . . ?
C11 C10 C22 C23 -113.3(6) . . . . ?
C9 C10 C22 C23 65.9(7) . . . . ?
C11 C10 C22 C25 130.9(6) . . . . ?
C9 C10 C22 C25 -50.0(7) . . . . ?
C31 N1 C28 C29 -0.6(7) . . . . ?
C33 N1 C28 C29 -173.6(6) . . . . ?
C31 N1 C28 C7 -173.5(6) . . . . ?
C33 N1 C28 C7 13.5(9) . . . . ?
C8 C7 C28 C29 22.6(10) . . . . ?
C5 C7 C28 C29 -99.2(8) . . . . ?
C8 C7 C28 N1 -166.3(6) . . . . ?
C5 C7 C28 N1 71.9(7) . . . . ?
N1 C28 C29 C30 -0.2(7) . . . . ?
C7 C28 C29 C30 171.7(6) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C29 C30 C31 N1 -1.2(8) . . . . ?
C29 C30 C31 C32 -178.8(7) . . . . ?
C28 N1 C31 C30 1.1(7) . . . . ?
C33 N1 C31 C30 174.2(6) . . . . ?
C28 N1 C31 C32 179.0(6) . . . . ?
C33 N1 C31 C32 -7.9(10) . . . . ?
C31 N1 C33 C38 76.4(9) . . . . ?
C28 N1 C33 C38 -111.6(8) . . . . ?
C31 N1 C33 C34 -102.4(8) . . . . ?
C28 N1 C33 C34 69.7(9) . . . . ?
C38 C33 C34 C35 -0.5(11) . . . . ?
N1 C33 C34 C35 178.3(6) . . . . ?
C33 C34 C35 C36 -1.0(12) . . . . ?
C34 C35 C36 C37 1.0(15) . . . . ?
C35 C36 C37 C38 0.4(16) . . . . ?
C34 C33 C38 C37 1.8(11) . . . . ?
N1 C33 C38 C37 -176.9(7) . . . . ?
C36 C37 C38 C33 -1.8(14) . . . . ?
C42 N2 C39 C40 1.5(7) . . . . ?
C44 N2 C39 C40 -179.9(6) . . . . ?
C42 N2 C39 C14 172.7(5) . . . . ?
C44 N2 C39 C14 -8.6(8) . . . . ?
C12 C14 C39 C40 -27.6(9) . . . . ?
C1 C14 C39 C40 96.8(8) 2 . . . ?
C12 C14 C39 N2 163.8(5) . . . . ?
C1 C14 C39 N2 -71.7(7) 2 . . . ?
N2 C39 C40 C41 -0.7(7) . . . . ?
C14 C39 C40 C41 -170.5(6) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C40 C41 C42 N2 1.2(7) . . . . ?
C40 C41 C42 C43 -178.5(7) . . . . ?
C39 N2 C42 C41 -1.6(7) . . . . ?
C44 N2 C42 C41 179.7(6) . . . . ?
C39 N2 C42 C43 178.1(5) . . . . ?
C44 N2 C42 C43 -0.6(9) . . . . ?
C42 N2 C44 C45 110.5(7) . . . . ?
C39 N2 C44 C45 -68.0(9) . . . . ?
C42 N2 C44 C49 -72.7(8) . . . . ?
C39 N2 C44 C49 108.8(7) . . . . ?
C49 C44 C45 C46 0.9(10) . . . . ?
N2 C44 C45 C46 177.7(6) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 -1.2(12) . . . . ?
C46 C47 C48 C49 0.4(13) . . . . ?
C47 C48 C49 C44 1.1(12) . . . . ?
C45 C44 C49 C48 -1.7(11) . . . . ?
N2 C44 C49 C48 -178.6(7) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2126920'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_6                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        304 Ang**3
RESPONSE: There is very diffuse density in this region of the structure that can?t be modelled or sensibly assigned. The peaks are all very small, suggesting any solvent in that region may be very low occupancy and highly disordered.
;
# Added during the CSD deposition process: Sunday 23 January 2022 02:06 PM
# end Validation Reply Form

_audit_creation_date             2021-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H72 N8 O4'
_chemical_formula_sum            'C64 H72 N8 O4'
_chemical_formula_weight         1017.29
_chemical_absolute_configuration ?
_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 0.0034 0.0017 '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 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.0951(5)
_cell_length_b                   12.0951(5)
_cell_length_c                   22.4894(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3290.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42098
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.112
_diffrn_reflns_theta_min         1.960
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source station 12.2.1'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2812
_reflns_number_total             3026
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1224P)²+0.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C7(H7)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C13(H13), C14(H14)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C)
1.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.10791(14) 0.20219(14) 0.55807(9) 0.0636(5) Uani 1 1 d . . . . .
H1 H 0.1731 0.2150 0.5689 0.095 Uiso 1 1 calc R U . . .
N1 N 0.4024(2) 0.29796(18) 0.58949(14) 0.0766(7) Uani 1 1 d . . . . .
N2 N 0.33282(18) 0.22753(18) 0.56188(13) 0.0715(7) Uani 1 1 d . . . . .
C1 C 0.01119(17) 0.24388(18) 0.46928(12) 0.0569(6) Uani 1 1 d . . . . .
C2 C 0.0101(2) 0.2485(2) 0.40852(14) 0.0656(7) Uani 1 1 d . . . . .
H2 H -0.0508 0.2831 0.3894 0.079 Uiso 1 1 calc R U . . .
C3 C 0.0941(2) 0.2046(3) 0.37361(15) 0.0745(8) Uani 1 1 d . . . . .
C4 C 0.1806(2) 0.1528(2) 0.40272(14) 0.0643(7) Uani 1 1 d . . . . .
H4 H 0.2374 0.1195 0.3797 0.077 Uiso 1 1 calc R U . . .
C5 C 0.18748(18) 0.14773(19) 0.46345(13) 0.0574(6) Uani 1 1 d . . . . .
C6 C 0.10383(18) 0.19617(17) 0.49794(12) 0.0536(6) Uani 1 1 d . . . . .
C7 C 0.28427(19) 0.0828(2) 0.49163(14) 0.0594(6) Uani 1 1 d . . . . .
H7 H 0.3237 0.0468 0.4577 0.071 Uiso 1 1 calc R U . . .
C8 C 0.0849(4) 0.2129(4) 0.30570(18) 0.1014(13) Uani 1 1 d . . . . .
C9 C 0.0898(4) 0.3395(5) 0.2897(2) 0.1233(18) Uani 1 1 d . . . . .
H9A H 0.0372 0.3802 0.3145 0.185 Uiso 1 1 calc R U . . .
H9B H 0.0707 0.3496 0.2477 0.185 Uiso 1 1 calc R U . . .
H9C H 0.1647 0.3674 0.2969 0.185 Uiso 1 1 calc R U . . .
C10 C -0.0243(5) 0.1668(4) 0.2858(2) 0.1110(14) Uani 1 1 d . . . . .
H10A H -0.0344 0.0927 0.3026 0.167 Uiso 1 1 calc R U . . .
H10B H -0.0257 0.1623 0.2423 0.167 Uiso 1 1 calc R U . . .
H10C H -0.0841 0.2152 0.2994 0.167 Uiso 1 1 calc R U . . .
C11 C 0.1800(6) 0.1507(8) 0.2749(2) 0.147(3) Uani 1 1 d . . . . .
H11A H 0.2505 0.1856 0.2853 0.221 Uiso 1 1 calc R U . . .
H11B H 0.1696 0.1534 0.2317 0.221 Uiso 1 1 calc R U . . .
H11C H 0.1804 0.0735 0.2881 0.221 Uiso 1 1 calc R U . . .
C12 C 0.36887(19) 0.1574(2) 0.52085(15) 0.0669(7) Uani 1 1 d . . . . .
C13 C 0.4804(2) 0.1552(2) 0.5039(2) 0.0869(11) Uani 1 1 d . . . . .
H13 H 0.5063 0.1060 0.4741 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5503(2) 0.2269(2) 0.5321(2) 0.0950(13) Uani 1 1 d . . . . .
H14 H 0.6267 0.2281 0.5225 0.114 Uiso 1 1 calc R U . . .
C15 C 0.5088(2) 0.2971(2) 0.57460(17) 0.0771(9) Uani 1 1 d . . . . .
C16 C 0.5821(3) 0.3785(3) 0.6072(2) 0.0950(12) Uani 1 1 d . . . . .
H16A H 0.5958 0.4428 0.5818 0.142 Uiso 1 1 calc R U . . .
H16B H 0.6525 0.3429 0.6171 0.142 Uiso 1 1 calc R U . . .
H16C H 0.5453 0.4024 0.6438 0.142 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 H1 0.8400 . ?
O1 C6 1.355(3) . ?
N1 N2 1.349(3) . ?
N1 C15 1.330(4) . ?
N2 C12 1.327(4) . ?
C1 C2 1.368(4) . ?
C1 C6 1.416(3) . ?
C1 C7 1.518(4) 4_556 ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.535(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 C6 1.403(3) . ?
C5 C7 1.546(3) . ?
C7 C1 1.518(4) 3_556 ?
C7 H7 1.0000 . ?
C7 C12 1.514(4) . ?
C8 C9 1.574(7) . ?
C8 C10 1.502(8) . ?
C8 C11 1.539(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.402(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(6) . ?
C15 C16 1.513(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C6 O1 H1 109.5 . . ?
C15 N1 N2 118.9(3) . . ?
C12 N2 N1 121.3(2) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C7 123.9(2) . 4_556 ?
C6 C1 C7 117.4(2) . 4_556 ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.8(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C8 118.9(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C8 123.8(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 C7 118.6(2) . . ?
C6 C5 C7 122.1(2) . . ?
O1 C6 C1 117.5(2) . . ?
O1 C6 C5 123.2(2) . . ?
C5 C6 C1 119.3(2) . . ?
C1 C7 C5 111.97(18) 3_556 . ?
C1 C7 H7 105.6 3_556 . ?
C5 C7 H7 105.6 . . ?
C12 C7 C1 114.4(2) . 3_556 ?
C12 C7 C5 112.79(19) . . ?
C12 C7 H7 105.6 . . ?
C3 C8 C9 106.8(4) . . ?
C3 C8 C11 111.2(3) . . ?
C10 C8 C3 109.7(3) . . ?
C10 C8 C9 109.0(4) . . ?
C10 C8 C11 110.0(5) . . ?
C11 C8 C9 110.1(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C7 117.4(2) . . ?
N2 C12 C13 121.1(3) . . ?
C13 C12 C7 121.4(3) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 H13 121.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.3(3) . . ?
N1 C15 C16 116.1(3) . . ?
C14 C15 C16 121.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 N2 C12 C7 -179.1(2) . . . . ?
N1 N2 C12 C13 -1.1(4) . . . . ?
N2 N1 C15 C14 -0.1(5) . . . . ?
N2 N1 C15 C16 179.8(3) . . . . ?
N2 C12 C13 C14 1.1(5) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C8 179.4(3) . . . . ?
C1 C7 C12 N2 -74.2(3) 3_556 . . . ?
C1 C7 C12 C13 107.8(3) 3_556 . . . ?
C2 C1 C6 O1 173.8(2) . . . . ?
C2 C1 C6 C5 -4.8(3) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C8 C9 65.0(5) . . . . ?
C2 C3 C8 C10 -53.0(5) . . . . ?
C2 C3 C8 C11 -174.9(5) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 C7 176.9(2) . . . . ?
C4 C3 C8 C9 -116.8(4) . . . . ?
C4 C3 C8 C10 125.1(4) . . . . ?
C4 C3 C8 C11 3.3(7) . . . . ?
C4 C5 C6 O1 -175.0(2) . . . . ?
C4 C5 C6 C1 3.4(3) . . . . ?
C4 C5 C7 C1 -120.4(3) . . . 3_556 ?
C4 C5 C7 C12 108.9(3) . . . . ?
C5 C7 C12 N2 55.2(4) . . . . ?
C5 C7 C12 C13 -122.7(3) . . . . ?
C6 C1 C2 C3 2.5(4) . . . . ?
C6 C5 C7 C1 56.1(3) . . . 3_556 ?
C6 C5 C7 C12 -74.6(3) . . . . ?
C7 C1 C2 C3 -175.8(2) 4_556 . . . ?
C7 C1 C6 O1 -7.8(3) 4_556 . . . ?
C7 C1 C6 C5 173.62(19) 4_556 . . . ?
C7 C5 C6 O1 8.5(3) . . . . ?
C7 C5 C6 C1 -173.06(19) . . . . ?
C7 C12 C13 C14 178.9(3) . . . . ?
C8 C3 C4 C5 179.2(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 N1 0.1(5) . . . . ?
C13 C14 C15 C16 -179.8(3) . . . . ?
C15 N1 N2 C12 0.6(4) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2126914'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT722_2                   
;
PROBLEM: Angle   Calc      119.00, Rep       0(10) Dev...     119.00 Degree
RESPONSE: This relates to disorder in a tBu group in the molecule.
;
# Added during the CSD deposition process: Monday 24 January 2022 10:44 PM
# end Validation Reply Form

_audit_creation_date             2022-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C68 H80 O12), 1.25(C8 H12 N4)'
_chemical_formula_sum            'C146 H175 N5 O24'
_chemical_formula_weight         2383.90
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H80 O12'
_chemical_oxdiff_usercomment     '@ 120 K AF148'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   25.0238(7)
_cell_length_b                   25.0238(7)
_cell_length_c                   10.8155(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6772.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10082
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      26.7100
_cell_measurement_theta_min      3.4610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
33 13 2 0.1701
2 -35 -2 0.0742
1 35 2 0.0755
35 -1 -2 0.2032
32 -5 6 0.2084
1 -8 15 0.1336
-35 2 0 0.1707
0 8 -15 0.1414
2 6 15 0.1382

_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.161
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
32.7141 12.6258 1.6247 -0.4122 0.0553 0.9094
1.7980 -34.9614 -1.8900 0.9864 -0.1291 0.1016
0.5670 34.9812 1.9579 -0.9909 0.1298 -0.0346
35.0698 -0.7398 -1.6142 0.0056 0.1685 0.9857
32.2254 -4.7706 5.8565 -0.0074 -0.3388 0.9408
1.0807 -8.3081 14.8157 -0.0253 -0.9945 0.1015
-35.2316 1.7438 -0.1736 -0.0025 -0.0485 -0.9988
-0.0434 8.2661 -14.8274 0.0254 0.9971 -0.0721
2.0186 6.0198 15.0032 -0.4216 -0.9011 0.1049

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            73696
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  19.00   1.00   10.00    --   -9.43 -19.00-120.00  107
  2  ω    -18.00  30.00   1.00   10.00    --   -9.43 -99.00 150.00   48
  3  ω    -44.00  -7.00   1.00   10.00    --   -9.43 100.00 177.14   37
  4  ω      5.00  56.00   1.00   10.00    --   10.84-127.00 127.00   51
  5  ω    -14.00  13.00   1.00   10.00    --   10.84  57.00  90.00   27
  6  ω     -1.00  25.00   1.00   10.00    --   10.84-122.00  11.80   26
  7  ω     48.00  75.00   1.00   10.00    --   10.84  19.00-120.00   27
  8  ω    -38.00 -11.00   1.00   10.00    --   10.84 -77.00  90.00   27
  9  ω     12.00  37.00   1.00   10.00    --   10.84 -57.00  90.00   25
 10  ω    -62.00 -25.00   1.00   10.00    --   10.84 -77.00   0.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011987000
_diffrn_orient_matrix_UB_12      -0.0273592000
_diffrn_orient_matrix_UB_13      -0.0169601000
_diffrn_orient_matrix_UB_21      0.0020463000
_diffrn_orient_matrix_UB_22      0.0072151000
_diffrn_orient_matrix_UB_23      -0.0632291000
_diffrn_orient_matrix_UB_31      0.0282488000
_diffrn_orient_matrix_UB_32      -0.0016622000
_diffrn_orient_matrix_UB_33      0.0038552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                6635
_reflns_number_total             7480
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 2423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.101
_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)+(0.0328P)²+2.6835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 Crystals were weakly diffracting and data was cut at 54 degrees. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
 H42A(0.25) H42B(0.25) H42C(0.25) H44A(0.5) H44B(0.5) H44C(0.5) N3(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5)
2.a Everything fixed:
 H42A, H42B, H42C
2.b Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
2.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C14(H14), C15(H15), C19(H19), C24(H24), C38(H38), C39(H39)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C41(H41A,
 H41B,H41C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.49885(8) 0.41493(8) 0.6746(2) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.35866(9) 0.31369(8) 0.5167(2) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.36662(9) 0.33328(9) 0.8063(2) 0.0335(6) Uani 1 1 d . . . . .
C1 C 0.54738(11) 0.37941(10) 0.5014(3) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.54652(11) 0.35710(11) 0.3841(3) 0.0196(6) Uani 1 1 d . . . . .
H2 H 0.5788 0.3480 0.3470 0.024 Uiso 1 1 calc R U . . .
C3 C 0.49932(12) 0.34777(11) 0.3195(3) 0.0183(6) Uani 1 1 d . . . . .
C4 C 0.45153(11) 0.36082(11) 0.3796(3) 0.0189(6) Uani 1 1 d . . . . .
H4 H 0.4194 0.3555 0.3382 0.023 Uiso 1 1 calc R U . . .
C5 C 0.45033(11) 0.38159(10) 0.4995(3) 0.0175(6) Uani 1 1 d . . . . .
C6 C 0.49877(12) 0.39044(11) 0.5603(3) 0.0174(6) Uani 1 1 d . . . . .
C7 C 0.39857(11) 0.39997(11) 0.5598(3) 0.0184(6) Uani 1 1 d . . . . .
H7 H 0.4070 0.4078 0.6464 0.022 Uiso 1 1 calc R U . . .
C8 C 0.50071(12) 0.32481(12) 0.1876(3) 0.0234(7) Uani 1 1 d . . . . .
C9 C 0.54387(14) 0.35291(15) 0.1109(3) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.5375 0.3907 0.1111 0.052 Uiso 1 1 calc R U . . .
H9B H 0.5428 0.3398 0.0275 0.052 Uiso 1 1 calc R U . . .
H9C H 0.5784 0.3458 0.1461 0.052 Uiso 1 1 calc R U . . .
C10 C 0.44752(14) 0.33280(15) 0.1198(3) 0.0340(8) Uani 1 1 d . . . . .
H10A H 0.4198 0.3137 0.1624 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4506 0.3195 0.0368 0.051 Uiso 1 1 calc R U . . .
H10C H 0.4389 0.3702 0.1176 0.051 Uiso 1 1 calc R U . . .
C11 C 0.51413(15) 0.26523(13) 0.1935(3) 0.0355(9) Uani 1 1 d . . . . .
H11A H 0.5475 0.2604 0.2359 0.053 Uiso 1 1 calc R U . . .
H11B H 0.5170 0.2512 0.1111 0.053 Uiso 1 1 calc R U . . .
H11C H 0.4864 0.2467 0.2371 0.053 Uiso 1 1 calc R U . . .
C12 C 0.50037(14) 0.37971(14) 0.7786(3) 0.0305(8) Uani 1 1 d . . . . .
H12A H 0.5307 0.3564 0.7716 0.046 Uiso 1 1 calc R U . . .
H12B H 0.4682 0.3589 0.7809 0.046 Uiso 1 1 calc R U . . .
H12C H 0.5033 0.4003 0.8533 0.046 Uiso 1 1 calc R U . . .
C13 C 0.35428(12) 0.35805(12) 0.5607(3) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.30191(12) 0.37615(12) 0.6148(4) 0.0291(8) Uani 1 1 d . . . . .
H14 H 0.2782 0.3933 0.5619 0.035 Uiso 1 1 calc R U . . .
C15 C 0.28656(13) 0.36976(12) 0.7314(4) 0.0305(8) Uani 1 1 d . . . . .
H15 H 0.2526 0.3815 0.7534 0.037 Uiso 1 1 calc R U . . .
C16 C 0.32007(14) 0.34517(12) 0.8278(4) 0.0294(8) Uani 1 1 d . . . . .
C17 C 0.29514(17) 0.33584(17) 0.9517(4) 0.0476(10) Uani 1 1 d . . . . .
H17A H 0.2693 0.3076 0.9455 0.071 Uiso 1 1 calc R U . . .
H17B H 0.2778 0.3679 0.9790 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3223 0.3260 1.0101 0.071 Uiso 1 1 calc R U . . .
O4 O 0.07545(8) 0.42455(8) 0.6421(3) 0.0176(6) Uani 1 2 d S T P . .
O5 O 0.04758(8) 0.54758(8) 0.6058(3) 0.0185(6) Uani 1 2 d S T P . .
O6 O 0.21900(8) 0.44882(9) 0.4670(2) 0.0292(5) Uani 1 1 d . . . . .
O7 O 0.19711(10) 0.47999(10) 0.7780(2) 0.0369(6) Uani 1 1 d . . . . .
C18 C 0.12547(10) 0.55702(10) 0.4786(3) 0.0141(6) Uani 1 1 d . . . . .
C19 C 0.15310(11) 0.58565(11) 0.3893(3) 0.0167(6) Uani 1 1 d . . . . .
H19 H 0.1850 0.5719 0.3588 0.020 Uiso 1 1 calc R U . . .
C20 C 0.13461(11) 0.63461(11) 0.3436(4) 0.0171(9) Uani 1 2 d S T P D .
C21 C 0.07783(10) 0.57783(10) 0.5249(4) 0.0163(9) Uani 1 2 d S T P . .
C22 C 0.14162(10) 0.50081(11) 0.5189(3) 0.0170(6) Uani 1 1 d . . . . .
H22 H 0.1316 0.4976 0.6062 0.020 Uiso 1 1 calc R U . . .
C23 C 0.10862(10) 0.45954(10) 0.4494(3) 0.0151(6) Uani 1 1 d . . . . .
C24 C 0.10957(11) 0.45752(11) 0.3214(3) 0.0190(6) Uani 1 1 d . . . . .
H24 H 0.1323 0.4805 0.2788 0.023 Uiso 1 1 calc R U . . .
C25 C 0.07773(11) 0.42227(11) 0.2542(4) 0.0209(9) Uani 1 2 d S T P A .
C26 C 0.07520(10) 0.42480(10) 0.5132(4) 0.0148(8) Uani 1 2 d S T P . .
C27 C 0.16460(12) 0.66460(12) 0.2419(4) 0.0221(9) Uani 1 2 d S T P . .
C31 C 0.08197(14) 0.41803(14) 0.1133(5) 0.0290(11) Uani 1 2 d S T P . .
C32 C 0.0227(6) 0.4154(6) 0.0558(14) 0.063(4) Uani 0.5 1 d . . P A -1
H32A H 0.0060 0.4498 0.0628 0.094 Uiso 0.5 1 calc R U P A -1
H32B H 0.0248 0.4054 -0.0298 0.094 Uiso 0.5 1 calc R U P A -1
H32C H 0.0020 0.3893 0.0999 0.094 Uiso 0.5 1 calc R U P A -1
C33 C 0.0387(5) 0.3900(5) 0.0540(12) 0.042(3) Uani 0.5 1 d . . P A -1
H33A H 0.0446 0.3893 -0.0337 0.062 Uiso 0.5 1 calc R U P A -1
H33B H 0.0370 0.3541 0.0849 0.062 Uiso 0.5 1 calc R U P A -1
H33C H 0.0056 0.4080 0.0712 0.062 Uiso 0.5 1 calc R U P A -1
C34 C 0.1071(4) 0.3619(3) 0.0824(8) 0.060(3) Uani 0.5 1 d . . P A -1
H34A H 0.1435 0.3610 0.1103 0.091 Uiso 0.5 1 calc R U P A -1
H34B H 0.0871 0.3344 0.1235 0.091 Uiso 0.5 1 calc R U P A -1
H34C H 0.1060 0.3561 -0.0053 0.091 Uiso 0.5 1 calc R U P A -1
C35 C 0.05748(14) 0.55748(14) 0.7337(4) 0.0293(11) Uani 1 2 d S T P . .
H35A H 0.0635 0.5950 0.7461 0.044 Uiso 0.5 1 calc R U P B -1
H35B H 0.0885 0.5378 0.7595 0.044 Uiso 0.5 1 calc R U P B -1
H35C H 0.0271 0.5463 0.7814 0.044 Uiso 0.5 1 calc R U P B -1
C36 C 0.11353(12) 0.38647(12) 0.6897(4) 0.0236(10) Uani 1 2 d S T P . .
H36A H 0.1100 0.3533 0.6459 0.035 Uiso 0.5 1 calc R U P C -1
H36B H 0.1069 0.3807 0.7761 0.035 Uiso 0.5 1 calc R U P C -1
H36C H 0.1491 0.4001 0.6789 0.035 Uiso 0.5 1 calc R U P C -1
C37 C 0.20164(11) 0.48950(11) 0.5123(3) 0.0204(6) Uani 1 1 d . . . . .
C38 C 0.23912(12) 0.53129(13) 0.5594(3) 0.0267(8) Uani 1 1 d . . . . .
H38 H 0.2607 0.5478 0.5006 0.032 Uiso 1 1 calc R U . . .
C39 C 0.24522(12) 0.54745(13) 0.6747(4) 0.0308(8) Uani 1 1 d . . . . .
H39 H 0.2698 0.5745 0.6903 0.037 Uiso 1 1 calc R U . . .
C40 C 0.21509(13) 0.52501(13) 0.7808(3) 0.0291(8) Uani 1 1 d . . . . .
C41 C 0.20747(16) 0.56102(15) 0.8893(4) 0.0435(9) Uani 1 1 d . . . . .
H41A H 0.1929 0.5410 0.9570 0.065 Uiso 1 1 calc R U . . .
H41B H 0.1833 0.5893 0.8675 0.065 Uiso 1 1 calc R U . . .
H41C H 0.2413 0.5759 0.9131 0.065 Uiso 1 1 calc R U . . .
C28 C 0.1405(3) 0.7186(3) 0.2083(7) 0.0297(16) Uani 0.5 1 d . . P D -1
H28A H 0.1047 0.7136 0.1786 0.045 Uiso 0.5 1 calc R U P D -1
H28B H 0.1617 0.7352 0.1450 0.045 Uiso 0.5 1 calc R U P D -1
H28C H 0.1398 0.7411 0.2802 0.045 Uiso 0.5 1 calc R U P D -1
C29 C 0.1649(3) 0.6285(3) 0.1257(6) 0.0336(16) Uani 0.5 1 d . . P D -1
H29A H 0.1813 0.5949 0.1453 0.050 Uiso 0.5 1 calc R U P D -1
H29B H 0.1846 0.6458 0.0609 0.050 Uiso 0.5 1 calc R U P D -1
H29C H 0.1288 0.6225 0.0988 0.050 Uiso 0.5 1 calc R U P D -1
C30 C 0.2233(3) 0.6743(3) 0.2821(8) 0.0363(18) Uani 0.5 1 d . . P D -1
H30A H 0.2240 0.6985 0.3510 0.054 Uiso 0.5 1 calc R U P D -1
H30B H 0.2430 0.6895 0.2144 0.054 Uiso 0.5 1 calc R U P D -1
H30C H 0.2393 0.6410 0.3057 0.054 Uiso 0.5 1 calc R U P D -1
N1 N 0.5000 0.5000 0.0769(9) 0.079(3) Uani 1 4 d S T P . .
C42 C 0.5000 0.5000 0.3152(7) 0.0327(16) Uani 1 4 d S T P . .
C43 C 0.5000 0.5000 0.1830(9) 0.0398(18) Uani 1 4 d S T P . .
H42A H 0.4906 0.5349 0.3448 0.060 Uiso 0.25 1 d . U P E -1
H42B H 0.4745 0.4744 0.3448 0.060 Uiso 0.25 1 d . U P F -1
H42C H 0.5349 0.4907 0.3448 0.060 Uiso 0.25 1 d . U P G -1
N2 N 0.79120(16) 0.29120(16) 0.8441(5) 0.0560(14) Uani 1 2 d S T P . .
C44 C 0.80604(17) 0.30604(17) 0.6105(6) 0.0441(14) Uani 1 2 d S T P . .
H44A H 0.8082 0.2721 0.5693 0.066 Uiso 0.5 1 calc R U P H -1
H44B H 0.8387 0.3254 0.5982 0.066 Uiso 0.5 1 calc R U P H -1
H44C H 0.7768 0.3262 0.5771 0.066 Uiso 0.5 1 calc R U P H -1
C45 C 0.79762(14) 0.29762(14) 0.7416(6) 0.0346(12) Uani 1 2 d S T P . .
N3 N 0.2696(4) 0.3393(3) 0.2708(9) 0.069(2) Uani 0.5 1 d . . P I -1
C46 C 0.1844(15) 0.3224(15) 0.3965(8) 0.054(6) Uani 0.5 1 d . . P I -1
H46A H 0.1595 0.3006 0.3515 0.082 Uiso 0.5 1 calc R U P I -1
H46B H 0.1682 0.3562 0.4150 0.082 Uiso 0.5 1 calc R U P I -1
H46C H 0.1940 0.3047 0.4722 0.082 Uiso 0.5 1 calc R U P I -1
C47 C 0.2311(4) 0.3306(3) 0.3235(9) 0.046(2) Uani 0.5 1 d . . P I -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.380(4) . ?
O1 C12 1.429(4) . ?
O2 C13 1.213(4) . ?
O3 C16 1.225(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.401(4) . ?
C1 C7 1.538(4) 3_655 ?
C2 H2 0.9300 . ?
C2 C3 1.392(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.539(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(5) . ?
C5 C6 1.396(4) . ?
C5 C7 1.521(4) . ?
C7 C1 1.538(4) 4_565 ?
C7 H7 0.9800 . ?
C7 C13 1.526(4) . ?
C8 C9 1.533(5) . ?
C8 C10 1.533(4) . ?
C8 C11 1.529(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.505(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.328(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.473(5) . ?
C16 C17 1.496(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O4 C26 1.394(5) . ?
O4 C36 1.443(5) . ?
O5 C21 1.382(5) . ?
O5 C35 1.427(6) . ?
O6 C37 1.210(4) . ?
O7 C40 1.213(4) . ?
C18 C19 1.387(4) . ?
C18 C21 1.394(3) . ?
C18 C22 1.527(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(3) . ?
C20 C19 1.400(4) 8_455 ?
C20 C27 1.529(6) 8_455 ?
C20 C27 1.529(6) . ?
C21 C18 1.394(3) 8_455 ?
C22 H22 0.9800 . ?
C22 C23 1.521(4) . ?
C22 C37 1.530(4) . ?
C23 C24 1.386(4) . ?
C23 C26 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 C24 1.393(4) 7 ?
C25 C31 1.531(7) . ?
C26 C23 1.389(3) 7 ?
C27 C27 0.000(12) 8_455 ?
C27 C28 1.524(6) . ?
C27 C28 1.524(6) 8_455 ?
C27 C29 1.547(8) . ?
C27 C29 1.547(8) 8_455 ?
C27 C30 1.552(8) . ?
C27 C30 1.552(8) 8_455 ?
C31 C32 1.609(14) . ?
C31 C33 1.441(13) . ?
C31 C34 1.574(9) . ?
C31 C34 1.574(9) 7 ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.494(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.320(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.484(5) . ?
C40 C41 1.491(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C28 C27 1.524(6) 8_455 ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 C43 1.147(12) . ?
C42 C43 1.430(13) . ?
C42 H42A 0.9597 . ?
C42 H42B 0.9597 . ?
C42 H42C 0.9598 . ?
N2 C45 1.132(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.449(9) . ?
N3 C47 1.141(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.43(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C12 115.6(2) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 C7 121.0(3) . 3_655 ?
C6 C1 C7 119.7(3) . 3_655 ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.7(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C8 120.6(3) . . ?
C4 C3 C8 122.5(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C7 121.9(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C7 119.3(3) . . ?
O1 C6 C1 119.6(3) . . ?
O1 C6 C5 119.6(3) . . ?
C5 C6 C1 120.6(3) . . ?
C1 C7 H7 106.7 4_565 . ?
C5 C7 C1 110.4(2) . 4_565 ?
C5 C7 H7 106.7 . . ?
C5 C7 C13 114.4(2) . . ?
C13 C7 C1 111.4(2) . 4_565 ?
C13 C7 H7 106.7 . . ?
C9 C8 C3 110.3(3) . . ?
C9 C8 C10 107.0(3) . . ?
C10 C8 C3 112.1(3) . . ?
C11 C8 C3 109.3(3) . . ?
C11 C8 C9 108.4(3) . . ?
C11 C8 C10 109.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C7 124.1(3) . . ?
O2 C13 C14 120.4(3) . . ?
C14 C13 C7 115.3(3) . . ?
C13 C14 H14 117.1 . . ?
C15 C14 C13 125.8(3) . . ?
C15 C14 H14 117.1 . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C16 123.9(3) . . ?
C16 C15 H15 118.0 . . ?
O3 C16 C15 120.5(3) . . ?
O3 C16 C17 122.0(3) . . ?
C15 C16 C17 117.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 O4 C36 111.3(3) . . ?
C21 O5 C35 115.0(3) . . ?
C19 C18 C21 118.9(3) . . ?
C19 C18 C22 122.9(2) . . ?
C21 C18 C22 117.9(2) . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(3) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C19 117.0(4) . 8_455 ?
C19 C20 C27 121.43(19) 8_455 . ?
C19 C20 C27 121.43(19) . . ?
C19 C20 C27 121.43(19) . 8_455 ?
C19 C20 C27 121.43(19) 8_455 8_455 ?
C27 C20 C27 0.0(3) . 8_455 ?
O5 C21 C18 119.41(18) . . ?
O5 C21 C18 119.41(18) . 8_455 ?
C18 C21 C18 120.7(4) . 8_455 ?
C18 C22 H22 106.4 . . ?
C18 C22 C37 114.6(2) . . ?
C23 C22 C18 109.9(2) . . ?
C23 C22 H22 106.4 . . ?
C23 C22 C37 112.6(2) . . ?
C37 C22 H22 106.4 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 C26 118.9(3) . . ?
C26 C23 C22 120.4(3) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C24 116.9(4) . 7 ?
C24 C25 C31 121.6(2) . . ?
C24 C25 C31 121.6(2) 7 . ?
C23 C26 O4 119.76(19) . . ?
C23 C26 O4 119.76(19) 7 . ?
C23 C26 C23 120.5(4) . 7 ?
C20 C27 C29 107.5(4) . . ?
C20 C27 C29 107.5(4) . 8_455 ?
C20 C27 C30 109.9(4) . . ?
C20 C27 C30 109.9(4) . 8_455 ?
C27 C27 C20 0(10) 8_455 . ?
C27 C27 C28 0(10) 8_455 . ?
C27 C27 C28 0(10) 8_455 8_455 ?
C27 C27 C29 0(10) 8_455 . ?
C27 C27 C29 0(10) 8_455 8_455 ?
C27 C27 C30 0(10) 8_455 . ?
C27 C27 C30 0(10) 8_455 8_455 ?
C28 C27 C20 114.3(3) 8_455 . ?
C28 C27 C20 114.3(3) . . ?
C28 C27 C28 130.3(6) 8_455 . ?
C28 C27 C29 109.0(5) . . ?
C28 C27 C29 64.6(4) 8_455 . ?
C28 C27 C29 64.6(4) . 8_455 ?
C28 C27 C29 109.0(5) 8_455 8_455 ?
C28 C27 C30 44.7(4) . 8_455 ?
C28 C27 C30 44.7(4) 8_455 . ?
C28 C27 C30 107.7(5) . . ?
C28 C27 C30 107.7(5) 8_455 8_455 ?
C29 C27 C29 49.1(6) . 8_455 ?
C29 C27 C30 141.2(5) . 8_455 ?
C29 C27 C30 141.2(5) 8_455 . ?
C29 C27 C30 108.3(5) . . ?
C29 C27 C30 108.3(5) 8_455 8_455 ?
C30 C27 C30 68.0(6) 8_455 . ?
C25 C31 C32 108.9(6) . . ?
C25 C31 C34 107.5(4) . 7 ?
C25 C31 C34 107.5(4) . . ?
C33 C31 C25 115.1(5) . . ?
C33 C31 C32 27.7(6) . . ?
C33 C31 C34 112.5(6) . 7 ?
C33 C31 C34 76.8(6) . . ?
C34 C31 C32 136.3(7) 7 . ?
C34 C31 C32 104.4(7) . . ?
C34 C31 C34 40.7(7) . 7 ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C22 121.8(3) . . ?
O6 C37 C38 120.1(3) . . ?
C38 C37 C22 118.1(3) . . ?
C37 C38 H38 116.2 . . ?
C39 C38 C37 127.5(3) . . ?
C39 C38 H38 116.2 . . ?
C38 C39 H39 118.1 . . ?
C38 C39 C40 123.8(3) . . ?
C40 C39 H39 118.1 . . ?
O7 C40 C39 121.4(3) . . ?
O7 C40 C41 122.2(3) . . ?
C39 C40 C41 116.4(3) . . ?
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 . . ?
C27 C28 C27 0.0(3) 8_455 . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 8_455 . ?
C27 C28 H28B 109.5 8_455 . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 8_455 . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C43 C42 H42C 109.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 C42 180.0 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
N2 C45 C44 179.7(8) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
N3 C47 C46 175.7(18) . . ?

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
O2 C13 C14 C15 89.3(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C8 177.7(3) . . . . ?
C1 C7 C13 O2 125.4(3) 4_565 . . . ?
C1 C7 C13 C14 -51.3(4) 4_565 . . . ?
C2 C1 C6 O1 -177.0(2) . . . . ?
C2 C1 C6 C5 -3.1(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C3 C8 C9 -44.1(4) . . . . ?
C2 C3 C8 C10 -163.2(3) . . . . ?
C2 C3 C8 C11 74.9(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C3 C4 C5 C7 174.8(3) . . . . ?
C4 C3 C8 C9 135.1(3) . . . . ?
C4 C3 C8 C10 16.0(4) . . . . ?
C4 C3 C8 C11 -105.9(3) . . . . ?
C4 C5 C6 O1 174.8(2) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C7 C1 -72.5(3) . . . 4_565 ?
C4 C5 C7 C13 54.2(4) . . . . ?
C5 C7 C13 O2 -0.7(5) . . . . ?
C5 C7 C13 C14 -177.4(3) . . . . ?
C6 C1 C2 C3 3.5(4) . . . . ?
C6 C5 C7 C1 101.1(3) . . . 4_565 ?
C6 C5 C7 C13 -132.3(3) . . . . ?
C7 C1 C2 C3 -168.7(3) 3_655 . . . ?
C7 C1 C6 O1 -4.8(4) 3_655 . . . ?
C7 C1 C6 C5 169.1(2) 3_655 . . . ?
C7 C5 C6 O1 1.0(4) . . . . ?
C7 C5 C6 C1 -172.9(2) . . . . ?
C7 C13 C14 C15 -93.8(4) . . . . ?
C8 C3 C4 C5 179.9(3) . . . . ?
C12 O1 C6 C1 -90.0(3) . . . . ?
C12 O1 C6 C5 96.1(3) . . . . ?
C13 C14 C15 C16 2.3(5) . . . . ?
C14 C15 C16 O3 6.3(5) . . . . ?
C14 C15 C16 C17 -174.0(3) . . . . ?
O6 C37 C38 C39 -115.3(4) . . . . ?
C18 C19 C20 C19 -1.9(6) . . . 8_455 ?
C18 C19 C20 C27 -177.8(3) . . . . ?
C18 C19 C20 C27 -177.8(3) . . . 8_455 ?
C18 C22 C23 C24 58.7(3) . . . . ?
C18 C22 C23 C26 -118.4(3) . . . . ?
C18 C22 C37 O6 -133.8(3) . . . . ?
C18 C22 C37 C38 44.0(4) . . . . ?
C19 C18 C21 O5 174.4(3) . . . . ?
C19 C18 C21 C18 2.7(5) . . . 8_455 ?
C19 C18 C22 C23 -96.7(3) . . . . ?
C19 C18 C22 C37 31.3(4) . . . . ?
C19 C20 C27 C27 0(100) . . . 8_455 ?
C19 C20 C27 C27 0(100) 8_455 . . 8_455 ?
C19 C20 C27 C28 -176.9(5) . . . . ?
C19 C20 C27 C28 7.5(6) 8_455 . . . ?
C19 C20 C27 C28 -7.5(6) . . . 8_455 ?
C19 C20 C27 C28 176.9(5) 8_455 . . 8_455 ?
C19 C20 C27 C29 -62.0(5) 8_455 . . 8_455 ?
C19 C20 C27 C29 62.0(5) . . . . ?
C19 C20 C27 C29 113.7(4) . . . 8_455 ?
C19 C20 C27 C29 -113.7(4) 8_455 . . . ?
C19 C20 C27 C30 -128.6(4) . . . 8_455 ?
C19 C20 C27 C30 55.7(5) 8_455 . . 8_455 ?
C19 C20 C27 C30 -55.7(5) . . . . ?
C19 C20 C27 C30 128.6(4) 8_455 . . . ?
C20 C27 C28 C27 0(100) . . . 8_455 ?
C21 C18 C19 C20 -0.4(5) . . . . ?
C21 C18 C22 C23 76.6(3) . . . . ?
C21 C18 C22 C37 -155.4(3) . . . . ?
C22 C18 C19 C20 172.9(3) . . . . ?
C22 C18 C21 O5 0.8(5) . . . . ?
C22 C18 C21 C18 -170.9(2) . . . 8_455 ?
C22 C23 C24 C25 -176.4(3) . . . . ?
C22 C23 C26 O4 -5.7(5) . . . . ?
C22 C23 C26 C23 172.5(2) . . . 7 ?
C22 C37 C38 C39 66.9(4) . . . . ?
C23 C22 C37 O6 -7.2(4) . . . . ?
C23 C22 C37 C38 170.6(3) . . . . ?
C23 C24 C25 C24 3.0(6) . . . 7 ?
C23 C24 C25 C31 -175.9(3) . . . . ?
C24 C23 C26 O4 177.1(3) . . . . ?
C24 C23 C26 C23 -4.7(5) . . . 7 ?
C24 C25 C31 C32 44.5(7) 7 . . . ?
C24 C25 C31 C32 -136.6(6) . . . . ?
C24 C25 C31 C33 15.3(7) 7 . . . ?
C24 C25 C31 C33 -165.8(6) . . . . ?
C24 C25 C31 C34 110.9(5) . . . . ?
C24 C25 C31 C34 -110.9(5) 7 . . 7 ?
C24 C25 C31 C34 68.1(5) . . . 7 ?
C24 C25 C31 C34 -68.1(5) 7 . . . ?
C26 C23 C24 C25 0.7(5) . . . . ?
C27 C20 C27 C28 0(100) 8_455 . . . ?
C27 C20 C27 C28 0(100) 8_455 . . 8_455 ?
C27 C20 C27 C29 0(100) 8_455 . . . ?
C27 C20 C27 C29 0(100) 8_455 . . 8_455 ?
C27 C20 C27 C30 0(100) 8_455 . . 8_455 ?
C27 C20 C27 C30 0(100) 8_455 . . . ?
C35 O5 C21 C18 -94.1(3) . . . 8_455 ?
C35 O5 C21 C18 94.1(3) . . . . ?
C36 O4 C26 C23 90.9(3) . . . 7 ?
C36 O4 C26 C23 -90.9(3) . . . . ?
C37 C22 C23 C24 -70.4(3) . . . . ?
C37 C22 C23 C26 112.4(3) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C38 C39 C40 O7 25.5(5) . . . . ?
C38 C39 C40 C41 -153.5(3) . . . . ?
C28 C27 C28 C27 0(100) 8_455 . . 8_455 ?
C29 C27 C28 C27 0(100) . . . 8_455 ?
C29 C27 C28 C27 0(100) 8_455 . . 8_455 ?
C30 C27 C28 C27 0(100) 8_455 . . 8_455 ?
C30 C27 C28 C27 0(100) . . . 8_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# 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_5D
_database_code_depnum_ccdc_archive 'CCDC 2126919'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_5D                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Crystals were weakly diffracting as is common for such large organic molecules.
;
# Added during the CSD deposition process: Monday 24 January 2022 10:40 PM
# end Validation Reply Form

_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H96 N8 O4'
_chemical_formula_sum            'C88 H96 N8 O4'
_chemical_formula_weight         1329.72
_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 0.0030 0.0020 '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 0.0070 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.153(9)
_cell_length_b                   11.480(6)
_cell_length_c                   21.506(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.163(9)
_cell_angle_gamma                90
_cell_volume                     3767(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.82
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0686 before and 0.0527 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0818 before and 0.0498 after correction.
 The Ratio of minimum to maximum transmission is 0.87.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 40955 reflections, Rint = 0.1040
 (22565 with I > 3sig(I), Rint = 0.0639)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.649
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.858
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5337
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        23.938
_diffrn_reflns_theta_max         23.938
_diffrn_reflns_theta_min         1.369
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4486
_reflns_number_total             5337
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Apex II (Bruker)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+3.3128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          
;
 Refined as a 2-component twin. Crystals were weakly diffraction but 
 a sensible model was arrived at.  
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50248
 0.49752
2. Rigid body (RIGU) restrains
 C15, C16, C18, C20, C17, C19, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C24, C26, C28, C23, C25, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: C16(0.333) H16A(0.333) H16B(0.333) H16C(0.333) C18(0.333)
 H18A(0.333) H18B(0.333) H18C(0.333) C20(0.333) H20A(0.333) H20B(0.333)
 H20C(0.333) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C17(0.667)
 H17A(0.667) H17B(0.667) H17C(0.667) C19(0.667) H19A(0.667) H19B(0.667)
 H19C(0.667) C21(0.667) H21A(0.667) H21B(0.667) H21C(0.667) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14)
4.b Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C32(H32), C33(H33), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50)
4.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.39242(12) 0.17466(16) 0.22293(18) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.5005(2) 0.13785(16) 0.37528(10) 0.0391(5) Uani 1 1 d . . . . .
N1 N 0.2062(2) 0.1972(3) 0.36179(19) 0.0447(9) Uani 1 1 d . . . . .
N2 N 0.7951(2) 0.1973(3) 0.50727(17) 0.0404(9) Uani 1 1 d . . . . .
N3 N 0.0936(6) 0.0053(6) 0.2238(4) 0.122(2) Uani 1 1 d . . . . .
N4 N 0.7693(4) -0.1030(5) 0.4435(4) 0.120(2) Uani 1 1 d . . . . .
C1 C 0.2879(3) 0.2888(3) 0.1410(2) 0.0354(10) Uani 1 1 d . . . . .
C2 C 0.2185(3) 0.3675(4) 0.1249(2) 0.0417(10) Uani 1 1 d . . . . .
H2 H 0.194995 0.394028 0.080747 0.050 Uiso 1 1 calc R U . . .
C3 C 0.18232(19) 0.4088(3) 0.1714(3) 0.0442(8) Uani 1 1 d . . . . .
C4 C 0.2182(3) 0.3683(3) 0.2359(2) 0.0396(10) Uani 1 1 d . . . . .
H4 H 0.194731 0.395548 0.268334 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2873(3) 0.2889(3) 0.2541(2) 0.0347(10) Uani 1 1 d . . . . .
C6 C 0.32056(16) 0.2486(2) 0.2057(3) 0.0327(6) Uani 1 1 d . . . . .
C7 C 0.3334(3) 0.2539(4) 0.3256(2) 0.0410(11) Uani 1 1 d . . . . .
H7 H 0.347331 0.168962 0.325888 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4209(3) 0.3191(4) 0.3525(2) 0.0337(10) Uani 1 1 d . . . . .
C9 C 0.4215(3) 0.4418(4) 0.3507(2) 0.0379(10) Uani 1 1 d . . . . .
H9 H 0.367397 0.482603 0.335166 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5004(4) 0.5052(3) 0.37147(16) 0.0343(6) Uani 1 1 d . . . . .
C11 C 0.5771(3) 0.4411(4) 0.3898(2) 0.0359(10) Uani 1 1 d . . . . .
H11 H 0.631096 0.482156 0.402143 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5797(3) 0.3190(4) 0.3912(2) 0.0387(10) Uani 1 1 d . . . . .
C13 C 0.4997(3) 0.2598(2) 0.37404(14) 0.0349(6) Uani 1 1 d . . . . .
C14 C 0.6656(3) 0.2526(4) 0.4081(2) 0.0354(10) Uani 1 1 d . . . . .
H14 H 0.651551 0.167728 0.401703 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1085(2) 0.4994(3) 0.1535(5) 0.0571(8) Uani 1 1 d . . . . .
C22 C 0.5001(4) 0.6383(3) 0.37466(17) 0.0443(7) Uani 1 1 d . . . . .
C29 C 0.3702(2) 0.0528(2) 0.2176(3) 0.0463(7) Uani 1 1 d . . . . .
H29A H 0.318150 0.040222 0.178853 0.069 Uiso 1 1 calc R U . . .
H29B H 0.357864 0.027642 0.257188 0.069 Uiso 1 1 calc R U . . .
H29C H 0.419303 0.007614 0.212980 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4987(4) 0.0920(3) 0.43667(17) 0.0466(8) Uani 1 1 d . . . . .
H30A H 0.497701 0.006745 0.434744 0.070 Uiso 1 1 calc R U . . .
H30B H 0.446100 0.120096 0.445172 0.070 Uiso 1 1 calc R U . . .
H30C H 0.550964 0.117900 0.472139 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2772(3) 0.2699(4) 0.3683(2) 0.0453(11) Uani 1 1 d . . . . .
C32 C 0.2733(4) 0.3563(4) 0.4113(3) 0.0678(17) Uani 1 1 d . . . . .
H32 H 0.313215 0.419444 0.424959 0.081 Uiso 1 1 calc R U . . .
C33 C 0.1999(4) 0.3358(4) 0.4321(3) 0.0725(17) Uani 1 1 d . . . . .
H33 H 0.182335 0.382672 0.462014 0.087 Uiso 1 1 calc R U . . .
C34 C 0.1591(3) 0.2382(4) 0.4021(3) 0.0538(13) Uani 1 1 d . . . . .
C35 C 0.0795(3) 0.1752(4) 0.4063(3) 0.0658(17) Uani 1 1 d . . . . .
H35A H 0.038038 0.163294 0.361850 0.099 Uiso 1 1 calc R U . . .
H35B H 0.051555 0.221682 0.432069 0.099 Uiso 1 1 calc R U . . .
H35C H 0.097055 0.099546 0.427647 0.099 Uiso 1 1 calc R U . . .
C36 C 0.1869(3) 0.0942(4) 0.3228(2) 0.0493(10) Uani 1 1 d . . . . .
C37 C 0.1190(4) 0.0934(6) 0.2641(3) 0.0783(15) Uani 1 1 d . . . . .
H37 H 0.087302 0.164058 0.251531 0.094 Uiso 1 1 calc R U . . .
C38 C 0.1421(6) -0.0847(7) 0.2418(4) 0.110(2) Uani 1 1 d . . . . .
H38 H 0.125871 -0.149459 0.212833 0.132 Uiso 1 1 calc R U . . .
C39 C 0.2139(5) -0.1018(5) 0.2965(3) 0.0810(15) Uani 1 1 d . . . . .
H39 H 0.246585 -0.172234 0.304981 0.097 Uiso 1 1 calc R U . . .
C40 C 0.2347(4) -0.0041(4) 0.3394(4) 0.0644(15) Uani 1 1 d . . . . .
H40 H 0.282087 -0.008041 0.379638 0.077 Uiso 1 1 calc R U . . .
C41 C 0.7231(3) 0.2707(4) 0.4794(2) 0.0431(11) Uani 1 1 d . . . . .
C42 C 0.7268(4) 0.3563(4) 0.5228(2) 0.0612(14) Uani 1 1 d . . . . .
H42 H 0.685913 0.418210 0.517147 0.073 Uiso 1 1 calc R U . . .
C43 C 0.8028(3) 0.3379(4) 0.5788(3) 0.0631(13) Uani 1 1 d . . . . .
H43 H 0.821978 0.386192 0.616736 0.076 Uiso 1 1 calc R U . . .
C44 C 0.8427(3) 0.2400(4) 0.5686(2) 0.0509(13) Uani 1 1 d . . . . .
C45 C 0.9237(2) 0.1787(3) 0.6111(3) 0.0529(10) Uani 1 1 d . . . . .
H45A H 0.911335 0.095461 0.612977 0.079 Uiso 1 1 calc R U . . .
H45B H 0.941527 0.211478 0.655677 0.079 Uiso 1 1 calc R U . . .
H45C H 0.971017 0.189276 0.592527 0.079 Uiso 1 1 calc R U . . .
C46 C 0.8107(3) 0.0926(4) 0.4782(2) 0.0447(10) Uani 1 1 d . . . . .
C47 C 0.7545(4) -0.0013(4) 0.4713(4) 0.0655(16) Uani 1 1 d . . . . .
H47 H 0.705306 0.005055 0.486000 0.079 Uiso 1 1 calc R U . . .
C48 C 0.8434(6) -0.1072(8) 0.4236(4) 0.138(3) Uani 1 1 d . . . . .
H48 H 0.855019 -0.177504 0.404703 0.165 Uiso 1 1 calc R U . . .
C49 C 0.8970(6) -0.0214(8) 0.4294(4) 0.121(3) Uani 1 1 d . . . . .
H49 H 0.946329 -0.029346 0.415015 0.146 Uiso 1 1 calc R U . . .
C50 C 0.8822(4) 0.0813(7) 0.4565(3) 0.0809(17) Uani 1 1 d . . . . .
H50 H 0.921075 0.145047 0.460447 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0995(12) 0.5572(16) 0.2242(9) 0.078(4) Uani 0.333 1 d . . P A 1
H16A H 0.153192 0.600075 0.247568 0.116 Uiso 0.333 1 calc R U P A 1
H16B H 0.049324 0.610355 0.213179 0.116 Uiso 0.333 1 calc R U P A 1
H16C H 0.090942 0.494344 0.252257 0.116 Uiso 0.333 1 calc R U P A 1
C18 C 0.1357(14) 0.6044(15) 0.1216(14) 0.091(6) Uani 0.333 1 d . . P A 1
H18A H 0.197052 0.623677 0.145523 0.137 Uiso 0.333 1 calc R U P A 1
H18B H 0.129274 0.586098 0.075684 0.137 Uiso 0.333 1 calc R U P A 1
H18C H 0.098415 0.670979 0.122893 0.137 Uiso 0.333 1 calc R U P A 1
C20 C 0.0223(7) 0.4445(11) 0.1320(12) 0.071(3) Uani 0.333 1 d . . P A 1
H20A H 0.022144 0.378679 0.160944 0.106 Uiso 0.333 1 calc R U P A 1
H20B H -0.021981 0.501461 0.133895 0.106 Uiso 0.333 1 calc R U P A 1
H20C H 0.008878 0.416580 0.086685 0.106 Uiso 0.333 1 calc R U P A 1
C24 C 0.5391(7) 0.6723(8) 0.4479(5) 0.0480(19) Uani 0.5 1 d . . P B 1
H24A H 0.596705 0.635599 0.467007 0.072 Uiso 0.5 1 calc R U P B 1
H24B H 0.545442 0.757114 0.451713 0.072 Uiso 0.5 1 calc R U P B 1
H24C H 0.500002 0.645671 0.471479 0.072 Uiso 0.5 1 calc R U P B 1
C26 C 0.5697(7) 0.6852(12) 0.3386(7) 0.061(3) Uani 0.5 1 d . . P B 1
H26A H 0.626671 0.647549 0.358808 0.091 Uiso 0.5 1 calc R U P B 1
H26B H 0.547270 0.665983 0.291616 0.091 Uiso 0.5 1 calc R U P B 1
H26C H 0.576363 0.769782 0.343967 0.091 Uiso 0.5 1 calc R U P B 1
C28 C 0.4162(7) 0.6914(10) 0.3464(5) 0.041(2) Uani 0.5 1 d . . P B 1
H28A H 0.422269 0.776207 0.350666 0.061 Uiso 0.5 1 calc R U P B 1
H28B H 0.392143 0.670380 0.299774 0.061 Uiso 0.5 1 calc R U P B 1
H28C H 0.376710 0.663978 0.369493 0.061 Uiso 0.5 1 calc R U P B 1
C17 C 0.1432(7) 0.6101(7) 0.1925(5) 0.084(3) Uani 0.667 1 d . . P A 2
H17A H 0.169515 0.590779 0.239254 0.126 Uiso 0.667 1 calc R U P A 2
H17B H 0.187518 0.645737 0.176511 0.126 Uiso 0.667 1 calc R U P A 2
H17C H 0.094747 0.664935 0.186812 0.126 Uiso 0.667 1 calc R U P A 2
C19 C 0.0686(8) 0.5220(12) 0.0837(5) 0.117(4) Uani 0.667 1 d . . P A 2
H19A H 0.022461 0.580679 0.077087 0.175 Uiso 0.667 1 calc R U P A 2
H19B H 0.113272 0.550849 0.065813 0.175 Uiso 0.667 1 calc R U P A 2
H19C H 0.043198 0.449847 0.061144 0.175 Uiso 0.667 1 calc R U P A 2
C21 C 0.0394(6) 0.4645(10) 0.1890(7) 0.105(3) Uani 0.667 1 d . . P A 2
H21A H 0.070357 0.450367 0.235859 0.157 Uiso 0.667 1 calc R U P A 2
H21B H -0.002673 0.528104 0.184225 0.157 Uiso 0.667 1 calc R U P A 2
H21C H 0.008257 0.393699 0.168768 0.157 Uiso 0.667 1 calc R U P A 2
C23 C 0.4669(9) 0.6725(10) 0.4340(6) 0.067(3) Uani 0.5 1 d . . P B 2
H23A H 0.411460 0.632670 0.428914 0.101 Uiso 0.5 1 calc R U P B 2
H23B H 0.510804 0.649049 0.475621 0.101 Uiso 0.5 1 calc R U P B 2
H23C H 0.458078 0.756965 0.433995 0.101 Uiso 0.5 1 calc R U P B 2
C25 C 0.5821(8) 0.6955(10) 0.3803(8) 0.059(3) Uani 0.5 1 d . . P B 2
H25A H 0.574730 0.780019 0.381911 0.089 Uiso 0.5 1 calc R U P B 2
H25B H 0.627434 0.669513 0.420586 0.089 Uiso 0.5 1 calc R U P B 2
H25C H 0.599647 0.675570 0.342054 0.089 Uiso 0.5 1 calc R U P B 2
C27 C 0.4251(7) 0.6889(10) 0.3144(6) 0.053(2) Uani 0.5 1 d . . P B 2
H27A H 0.369732 0.649873 0.310812 0.079 Uiso 0.5 1 calc R U P B 2
H27B H 0.419262 0.772665 0.320570 0.079 Uiso 0.5 1 calc R U P B 2
H27C H 0.439288 0.675659 0.273991 0.079 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.386(3) . ?
O1 C29 1.440(4) . ?
O2 C13 1.401(3) . ?
O2 C30 1.431(3) . ?
N1 C31 1.387(6) . ?
N1 C34 1.410(6) . ?
N1 C36 1.424(6) . ?
N2 C41 1.402(6) . ?
N2 C44 1.381(6) . ?
N2 C46 1.415(6) . ?
N3 C37 1.308(9) . ?
N3 C38 1.277(10) . ?
N4 C47 1.369(8) . ?
N4 C48 1.397(12) . ?
C1 C2 1.391(6) . ?
C1 C6 1.394(7) . ?
C1 C14 1.541(6) 2_655 ?
C2 H2 0.9500 . ?
C2 C3 1.398(7) . ?
C3 C4 1.395(8) . ?
C3 C15 1.532(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(6) . ?
C5 C6 1.398(7) . ?
C5 C7 1.526(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.534(6) . ?
C7 C31 1.501(6) . ?
C8 C9 1.409(6) . ?
C8 C13 1.382(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(7) . ?
C10 C11 1.381(7) . ?
C10 C22 1.530(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(6) . ?
C12 C13 1.399(6) . ?
C12 C14 1.519(6) . ?
C14 H14 1.0000 . ?
C14 C41 1.522(6) . ?
C15 C16 1.71(2) . ?
C15 C18 1.522(19) . ?
C15 C20 1.458(12) . ?
C15 C17 1.525(10) . ?
C15 C19 1.448(13) . ?
C15 C21 1.597(13) . ?
C22 C24 1.542(11) . ?
C22 C26 1.651(11) . ?
C22 C28 1.426(12) . ?
C22 C23 1.586(12) . ?
C22 C25 1.447(12) . ?
C22 C27 1.567(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.372(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.418(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.351(7) . ?
C34 C35 1.503(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.373(7) . ?
C36 C40 1.348(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.368(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.421(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.344(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.426(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.349(6) . ?
C44 C45 1.502(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.385(7) . ?
C46 C50 1.386(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.290(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(10) . ?
C50 H50 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C6 O1 C29 114.1(2) . . ?
C13 O2 C30 112.5(2) . . ?
C31 N1 C34 109.4(4) . . ?
C31 N1 C36 125.0(4) . . ?
C34 N1 C36 125.5(3) . . ?
C44 N2 C41 108.7(4) . . ?
C44 N2 C46 126.8(4) . . ?
C46 N2 C41 124.3(4) . . ?
C38 N3 C37 113.4(7) . . ?
C47 N4 C48 116.9(7) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 C14 122.5(4) . 2_655 ?
C6 C1 C14 119.0(3) . 2_655 ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.3(4) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 C15 121.6(6) . . ?
C4 C3 C15 120.8(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C7 122.5(4) . . ?
C6 C5 C7 119.0(3) . . ?
O1 C6 C1 118.7(4) . . ?
O1 C6 C5 119.7(4) . . ?
C1 C6 C5 121.4(2) . . ?
C5 C7 H7 107.2 . . ?
C5 C7 C8 109.6(3) . . ?
C8 C7 H7 107.2 . . ?
C31 C7 C5 113.0(4) . . ?
C31 C7 H7 107.2 . . ?
C31 C7 C8 112.2(4) . . ?
C9 C8 C7 119.4(4) . . ?
C13 C8 C7 121.3(4) . . ?
C13 C8 C9 119.2(4) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C22 121.0(5) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C22 122.4(5) . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.8(4) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C14 121.7(4) . . ?
C13 C12 C11 117.4(4) . . ?
C13 C12 C14 120.8(4) . . ?
C8 C13 O2 120.1(4) . . ?
C8 C13 C12 121.3(3) . . ?
C12 C13 O2 118.5(4) . . ?
C1 C14 H14 107.9 2_655 . ?
C12 C14 C1 108.3(3) . 2_655 ?
C12 C14 H14 107.9 . . ?
C12 C14 C41 112.3(4) . . ?
C41 C14 C1 112.3(3) . 2_655 ?
C41 C14 H14 107.9 . . ?
C3 C15 C16 109.0(8) . . ?
C3 C15 C17 108.2(5) . . ?
C3 C15 C21 108.5(6) . . ?
C18 C15 C3 109.6(8) . . ?
C18 C15 C16 102.4(12) . . ?
C20 C15 C3 111.7(6) . . ?
C20 C15 C16 95.6(13) . . ?
C20 C15 C18 125.9(14) . . ?
C17 C15 C21 97.7(9) . . ?
C19 C15 C3 115.3(7) . . ?
C19 C15 C17 112.2(8) . . ?
C19 C15 C21 113.4(7) . . ?
C10 C22 C24 107.0(4) . . ?
C10 C22 C26 106.9(6) . . ?
C10 C22 C23 106.9(5) . . ?
C10 C22 C27 110.2(5) . . ?
C24 C22 C26 106.5(7) . . ?
C28 C22 C10 115.1(6) . . ?
C28 C22 C24 109.8(6) . . ?
C28 C22 C26 111.0(7) . . ?
C25 C22 C10 116.1(6) . . ?
C25 C22 C23 111.2(8) . . ?
C25 C22 C27 109.8(7) . . ?
C27 C22 C23 101.5(7) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C7 120.7(4) . . ?
C32 C31 N1 106.6(4) . . ?
C32 C31 C7 132.2(4) . . ?
C31 C32 H32 125.7 . . ?
C31 C32 C33 108.7(4) . . ?
C33 C32 H32 125.7 . . ?
C32 C33 H33 125.8 . . ?
C34 C33 C32 108.3(5) . . ?
C34 C33 H33 125.8 . . ?
N1 C34 C35 121.4(4) . . ?
C33 C34 N1 107.0(4) . . ?
C33 C34 C35 131.6(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N1 120.1(5) . . ?
C40 C36 N1 122.9(5) . . ?
C40 C36 C37 116.9(5) . . ?
N3 C37 C36 126.6(7) . . ?
N3 C37 H37 116.7 . . ?
C36 C37 H37 116.7 . . ?
N3 C38 H38 115.1 . . ?
N3 C38 C39 129.8(8) . . ?
C39 C38 H38 115.1 . . ?
C38 C39 H39 123.3 . . ?
C38 C39 C40 113.4(6) . . ?
C40 C39 H39 123.3 . . ?
C36 C40 C39 119.8(6) . . ?
C36 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N2 C41 C14 119.7(4) . . ?
C42 C41 N2 107.5(4) . . ?
C42 C41 C14 132.2(4) . . ?
C41 C42 H42 126.0 . . ?
C41 C42 C43 107.9(4) . . ?
C43 C42 H42 126.0 . . ?
C42 C43 H43 125.9 . . ?
C44 C43 C42 108.1(4) . . ?
C44 C43 H43 125.9 . . ?
N2 C44 C45 121.1(4) . . ?
C43 C44 N2 107.7(4) . . ?
C43 C44 C45 131.2(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N2 120.2(5) . . ?
C47 C46 C50 118.7(5) . . ?
C50 C46 N2 121.1(5) . . ?
N4 C47 C46 120.6(7) . . ?
N4 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
N4 C48 H48 118.0 . . ?
C49 C48 N4 124.0(7) . . ?
C49 C48 H48 118.0 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.5(9) . . ?
C50 C49 H49 120.2 . . ?
C46 C50 C49 120.3(8) . . ?
C46 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C31 C32 C33 0.7(6) . . . . ?
N1 C36 C37 N3 -179.4(7) . . . . ?
N1 C36 C40 C39 -177.1(5) . . . . ?
N2 C41 C42 C43 0.6(6) . . . . ?
N2 C46 C47 N4 -179.8(5) . . . . ?
N2 C46 C50 C49 179.0(6) . . . . ?
N3 C38 C39 C40 1.5(13) . . . . ?
N4 C48 C49 C50 0.0(14) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C2 C3 C15 177.4(3) . . . . ?
C1 C14 C41 N2 -71.4(5) 2_655 . . . ?
C1 C14 C41 C42 98.7(6) 2_655 . . . ?
C2 C1 C6 O1 -176.8(3) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C15 C16 -164.6(8) . . . . ?
C2 C3 C15 C18 -53.3(13) . . . . ?
C2 C3 C15 C20 91.0(13) . . . . ?
C2 C3 C15 C17 -115.6(8) . . . . ?
C2 C3 C15 C19 11.0(9) . . . . ?
C2 C3 C15 C21 139.5(7) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C5 C7 173.3(3) . . . . ?
C4 C3 C15 C16 12.8(9) . . . . ?
C4 C3 C15 C18 124.1(13) . . . . ?
C4 C3 C15 C20 -91.6(13) . . . . ?
C4 C3 C15 C17 61.8(8) . . . . ?
C4 C3 C15 C19 -171.6(8) . . . . ?
C4 C3 C15 C21 -43.2(7) . . . . ?
C4 C5 C6 O1 176.4(3) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C7 C8 -101.7(4) . . . . ?
C4 C5 C7 C31 24.3(5) . . . . ?
C5 C7 C8 C9 56.8(5) . . . . ?
C5 C7 C8 C13 -118.6(4) . . . . ?
C5 C7 C31 N1 71.0(5) . . . . ?
C5 C7 C31 C32 -99.4(6) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C6 C5 C7 C8 72.2(4) . . . . ?
C6 C5 C7 C31 -161.8(3) . . . . ?
C7 C5 C6 O1 2.3(5) . . . . ?
C7 C5 C6 C1 -172.2(4) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C7 C8 C13 O2 -3.7(5) . . . . ?
C7 C8 C13 C12 172.4(4) . . . . ?
C7 C31 C32 C33 172.1(5) . . . . ?
C8 C7 C31 N1 -164.4(4) . . . . ?
C8 C7 C31 C32 25.1(8) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C8 C9 C10 C22 -175.0(3) . . . . ?
C9 C8 C13 O2 -179.1(3) . . . . ?
C9 C8 C13 C12 -3.0(4) . . . . ?
C9 C10 C11 C12 -2.7(4) . . . . ?
C9 C10 C22 C24 113.6(6) . . . . ?
C9 C10 C22 C26 -132.6(6) . . . . ?
C9 C10 C22 C28 -8.7(6) . . . . ?
C9 C10 C22 C23 70.3(7) . . . . ?
C9 C10 C22 C25 -164.9(7) . . . . ?
C9 C10 C22 C27 -39.2(7) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C10 C11 C12 C14 176.5(4) . . . . ?
C11 C10 C22 C24 -65.1(6) . . . . ?
C11 C10 C22 C26 48.8(6) . . . . ?
C11 C10 C22 C28 172.6(6) . . . . ?
C11 C10 C22 C23 -108.3(7) . . . . ?
C11 C10 C22 C25 16.4(8) . . . . ?
C11 C10 C22 C27 142.1(6) . . . . ?
C11 C12 C13 O2 -179.8(3) . . . . ?
C11 C12 C13 C8 4.0(4) . . . . ?
C11 C12 C14 C1 -57.8(5) . . . 2_655 ?
C11 C12 C14 C41 66.9(5) . . . . ?
C12 C14 C41 N2 166.2(4) . . . . ?
C12 C14 C41 C42 -23.6(7) . . . . ?
C13 C8 C9 C10 -1.1(6) . . . . ?
C13 C12 C14 C1 119.8(4) . . . 2_655 ?
C13 C12 C14 C41 -115.6(4) . . . . ?
C14 C1 C2 C3 -173.5(4) 2_655 . . . ?
C14 C1 C6 O1 -1.8(4) 2_655 . . . ?
C14 C1 C6 C5 172.7(4) 2_655 . . . ?
C14 C12 C13 O2 2.5(5) . . . . ?
C14 C12 C13 C8 -173.6(4) . . . . ?
C14 C41 C42 C43 -170.4(5) . . . . ?
C15 C3 C4 C5 -177.8(3) . . . . ?
C22 C10 C11 C12 176.0(3) . . . . ?
C29 O1 C6 C1 -93.1(4) . . . . ?
C29 O1 C6 C5 92.3(5) . . . . ?
C30 O2 C13 C8 -90.3(5) . . . . ?
C30 O2 C13 C12 93.5(5) . . . . ?
C31 N1 C34 C33 1.0(6) . . . . ?
C31 N1 C34 C35 -178.7(5) . . . . ?
C31 N1 C36 C37 -105.8(6) . . . . ?
C31 N1 C36 C40 71.6(7) . . . . ?
C31 C7 C8 C9 -69.6(5) . . . . ?
C31 C7 C8 C13 115.0(4) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 N1 -0.5(7) . . . . ?
C32 C33 C34 C35 179.1(6) . . . . ?
C34 N1 C31 C7 -173.6(4) . . . . ?
C34 N1 C31 C32 -1.0(5) . . . . ?
C34 N1 C36 C37 77.4(7) . . . . ?
C34 N1 C36 C40 -105.2(6) . . . . ?
C36 N1 C31 C7 9.2(7) . . . . ?
C36 N1 C31 C32 -178.2(5) . . . . ?
C36 N1 C34 C33 178.1(5) . . . . ?
C36 N1 C34 C35 -1.5(7) . . . . ?
C37 N3 C38 C39 1.4(15) . . . . ?
C37 C36 C40 C39 0.4(8) . . . . ?
C38 N3 C37 C36 -3.8(12) . . . . ?
C38 C39 C40 C36 -2.3(8) . . . . ?
C40 C36 C37 N3 3.0(10) . . . . ?
C41 N2 C44 C43 -0.8(5) . . . . ?
C41 N2 C44 C45 179.3(4) . . . . ?
C41 N2 C46 C47 -66.4(6) . . . . ?
C41 N2 C46 C50 113.9(5) . . . . ?
C41 C42 C43 C44 -1.1(7) . . . . ?
C42 C43 C44 N2 1.2(6) . . . . ?
C42 C43 C44 C45 -178.9(5) . . . . ?
C44 N2 C41 C14 172.4(4) . . . . ?
C44 N2 C41 C42 0.1(5) . . . . ?
C44 N2 C46 C47 108.3(5) . . . . ?
C44 N2 C46 C50 -71.4(6) . . . . ?
C46 N2 C41 C14 -12.1(6) . . . . ?
C46 N2 C41 C42 175.5(5) . . . . ?
C46 N2 C44 C43 -176.1(5) . . . . ?
C46 N2 C44 C45 3.9(7) . . . . ?
C47 N4 C48 C49 -0.7(13) . . . . ?
C47 C46 C50 C49 -0.7(9) . . . . ?
C48 N4 C47 C46 0.7(10) . . . . ?
C48 C49 C50 C46 0.7(12) . . . . ?
C50 C46 C47 N4 -0.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50248
2 0.49752

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2126916'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H80 N8 O4'
_chemical_formula_sum            'C68 H80 N8 O4'
_chemical_formula_weight         1073.40
_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 0.0034 0.0017 '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 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.9501(4)
_cell_length_b                   21.9386(8)
_cell_length_c                   25.0173(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6009.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57612
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.069
_diffrn_reflns_theta_min         1.266
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source station 12.2.1'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4652
_reflns_number_total             5651
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.029
_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)+(0.1165P)²+3.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H19B(0.5) H19C(0.5) H25A(0.5) H25B(0.5) H25C(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C21(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C23A(0.5) H23D(0.5)
 H23E(0.5) H23F(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
3.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C2(H2), C7(H7), C9(H9), C14(H14), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F),
 C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.80923(18) 0.7500 0.57740(7) 0.0393(5) Uani 1 2 d S T P . .
O2 O 0.87229(13) 0.62948(6) 0.51487(5) 0.0391(3) Uani 1 1 d . . . . .
O3 O 0.85688(18) 0.7500 0.44577(7) 0.0356(4) Uani 1 2 d S T P . .
N1 N 0.5860(2) 0.55907(8) 0.64711(7) 0.0519(5) Uani 1 1 d . . . . .
N2 N 0.5671(2) 0.50690(8) 0.67515(8) 0.0574(6) Uani 1 1 d . . . . .
C36 C 0.6997(2) 0.54235(10) 0.35937(9) 0.0526(6) Uani 1 1 d . . . . .
H36 H 0.6203 0.5547 0.3669 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7216(3) 0.48860(10) 0.33320(9) 0.0558(6) Uani 1 1 d . . . . .
H37 H 0.6575 0.4634 0.3229 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5111(3) 0.7500 0.68216(10) 0.0396(6) Uani 1 2 d S T P . .
C2 C 0.5632(2) 0.69559(9) 0.66473(7) 0.0397(5) Uani 1 1 d . . . . .
H2 H 0.5296 0.6589 0.6760 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6643(2) 0.69458(8) 0.63084(7) 0.0367(4) Uani 1 1 d . . . . .
C4 C 0.7147(3) 0.7500 0.61449(10) 0.0366(6) Uani 1 2 d S T P . .
C5 C 0.7167(2) 0.63632(8) 0.60621(7) 0.0385(5) Uani 1 1 d . . . . .
H5 H 0.8050 0.6425 0.6029 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6667(2) 0.63003(8) 0.54920(7) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.5418(2) 0.62874(8) 0.53984(7) 0.0382(5) Uani 1 1 d . . . . .
H7 H 0.4887 0.6280 0.5689 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4932(2) 0.62849(9) 0.48823(7) 0.0389(5) Uani 1 1 d . . . . .
C9 C 0.57585(19) 0.63218(8) 0.44610(7) 0.0374(5) Uani 1 1 d . . . . .
H9 H 0.5456 0.6351 0.4115 0.045 Uiso 1 1 calc R U . . .
C10 C 0.70151(19) 0.63176(8) 0.45354(7) 0.0349(4) Uani 1 1 d . . . . .
C11 C 0.74716(18) 0.62925(8) 0.50594(7) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.7905(2) 0.63686(8) 0.40652(7) 0.0372(4) Uani 1 1 d . . . . .
H12 H 0.8715 0.6432 0.4222 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7619(2) 0.69436(8) 0.37446(7) 0.0368(5) Uani 1 1 d . . . . .
C14 C 0.6961(2) 0.69528(9) 0.32668(8) 0.0423(5) Uani 1 1 d . . . . .
H14 H 0.6736 0.6585 0.3110 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6630(3) 0.7500 0.30173(11) 0.0443(7) Uani 1 2 d S T P . .
C16 C 0.7961(3) 0.7500 0.39705(10) 0.0352(6) Uani 1 2 d S T P . .
C17 C 0.3921(3) 0.7500 0.71494(11) 0.0461(7) Uani 1 2 d S T P . .
C18 C 0.3871(3) 0.80640(10) 0.75161(10) 0.0580(6) Uani 1 1 d . . . . .
H18A H 0.4602 0.8083 0.7727 0.087 Uiso 1 1 calc R U . . .
H18B H 0.3174 0.8034 0.7748 0.087 Uiso 1 1 calc R U . . .
H18C H 0.3805 0.8425 0.7302 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2828(4) 0.7500 0.67656(14) 0.0642(10) Uani 1 2 d S T P . .
H19A H 0.2083 0.7500 0.6968 0.096 Uiso 0.5 1 calc R U P A -1
H19B H 0.2859 0.7857 0.6545 0.096 Uiso 0.5 1 calc R U P A -1
H19C H 0.2859 0.7143 0.6545 0.096 Uiso 0.5 1 calc R U P A -1
C20 C 0.3557(2) 0.62144(12) 0.47938(9) 0.0547(6) Uani 1 1 d . . . . .
C24 C 0.5804(4) 0.7500 0.25160(13) 0.0558(9) Uani 1 2 d S T P . .
C25 C 0.4491(4) 0.7500 0.27041(15) 0.0670(11) Uani 1 2 d S T P . .
H25A H 0.4350 0.7151 0.2927 0.101 Uiso 0.5 1 calc R U P B -1
H25B H 0.4333 0.7865 0.2905 0.101 Uiso 0.5 1 calc R U P B -1
H25C H 0.3956 0.7485 0.2400 0.101 Uiso 0.5 1 calc R U P B -1
C26 C 0.6033(3) 0.69380(11) 0.21578(10) 0.0693(8) Uani 1 1 d . . . . .
H26A H 0.6872 0.6932 0.2047 0.104 Uiso 1 1 calc R U . . .
H26B H 0.5515 0.6959 0.1849 0.104 Uiso 1 1 calc R U . . .
H26C H 0.5854 0.6574 0.2355 0.104 Uiso 1 1 calc R U . . .
C27 C 0.9298(3) 0.7500 0.59923(12) 0.0505(8) Uani 1 2 d S T P . .
H27A H 0.9876 0.7591 0.5715 0.076 Uiso 0.5 1 calc R U P C -1
H27B H 0.9474 0.7106 0.6140 0.076 Uiso 0.5 1 calc R U P C -1
H27C H 0.9354 0.7803 0.6268 0.076 Uiso 0.5 1 calc R U P C -1
C28 C 0.9240(2) 0.56956(10) 0.51578(9) 0.0483(5) Uani 1 1 d . . . . .
H28A H 0.9092 0.5498 0.4821 0.072 Uiso 1 1 calc R U . . .
H28B H 0.8870 0.5463 0.5440 0.072 Uiso 1 1 calc R U . . .
H28C H 1.0104 0.5724 0.5218 0.072 Uiso 1 1 calc R U . . .
C29 C 0.9869(3) 0.7500 0.44077(12) 0.0460(7) Uani 1 2 d S T P . .
H29A H 1.0116 0.7827 0.4177 0.069 Uiso 0.5 1 calc R U P D -1
H29B H 1.0133 0.7119 0.4258 0.069 Uiso 0.5 1 calc R U P D -1
H29C H 1.0232 0.7554 0.4754 0.069 Uiso 0.5 1 calc R U P D -1
C30 C 0.6990(2) 0.57878(9) 0.63910(7) 0.0440(5) Uani 1 1 d . . . . .
C31 C 0.8008(3) 0.54726(11) 0.65801(9) 0.0544(6) Uani 1 1 d . . . . .
H31 H 0.8793 0.5621 0.6523 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7820(3) 0.49380(11) 0.68531(9) 0.0612(7) Uani 1 1 d . . . . .
H32 H 0.8471 0.4708 0.6980 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6620(3) 0.47530(10) 0.69332(9) 0.0587(7) Uani 1 1 d . . . . .
C34 C 0.6284(3) 0.41740(11) 0.72181(11) 0.0777(9) Uani 1 1 d . . . . .
H34A H 0.5447 0.4194 0.7330 0.117 Uiso 1 1 calc R U . . .
H34B H 0.6800 0.4124 0.7525 0.117 Uiso 1 1 calc R U . . .
H34C H 0.6391 0.3834 0.6981 0.117 Uiso 1 1 calc R U . . .
C35 C 0.7987(2) 0.57805(9) 0.37432(7) 0.0407(5) Uani 1 1 d . . . . .
N3 N 0.9120(2) 0.56128(9) 0.36367(8) 0.0586(5) Uani 1 1 d . . . . .
N4 N 0.9331(2) 0.50808(10) 0.33729(9) 0.0661(6) Uani 1 1 d . . . . .
C38 C 0.8397(3) 0.47288(10) 0.32263(9) 0.0544(6) Uani 1 1 d . . . . .
C39 C 0.8742(3) 0.41460(12) 0.29450(12) 0.0700(8) Uani 1 1 d . . . . .
H39A H 0.8016 0.3923 0.2855 0.105 Uiso 1 1 calc R U . . .
H39B H 0.9186 0.4241 0.2625 0.105 Uiso 1 1 calc R U . . .
H39C H 0.9245 0.3903 0.3176 0.105 Uiso 1 1 calc R U . . .
C21 C 0.2759(19) 0.6599(13) 0.5174(9) 0.085(6) Uani 0.5 1 d . . P E 2
H21A H 0.2902 0.7024 0.5107 0.127 Uiso 0.5 1 calc R U P E 2
H21B H 0.2966 0.6506 0.5537 0.127 Uiso 0.5 1 calc R U P E 2
H21C H 0.1914 0.6507 0.5113 0.127 Uiso 0.5 1 calc R U P E 2
C22 C 0.3236(6) 0.5517(3) 0.4984(3) 0.0721(17) Uani 0.5 1 d . . P E 2
H22A H 0.2367 0.5459 0.4981 0.108 Uiso 0.5 1 calc R U P E 2
H22B H 0.3543 0.5451 0.5339 0.108 Uiso 0.5 1 calc R U P E 2
H22C H 0.3611 0.5232 0.4743 0.108 Uiso 0.5 1 calc R U P E 2
C23 C 0.3141(7) 0.6289(4) 0.4238(3) 0.075(2) Uani 0.5 1 d . . P E 2
H23A H 0.3560 0.6003 0.4013 0.112 Uiso 0.5 1 calc R U P E 2
H23B H 0.3312 0.6696 0.4120 0.112 Uiso 0.5 1 calc R U P E 2
H23C H 0.2277 0.6216 0.4219 0.112 Uiso 0.5 1 calc R U P E 2
C22A C 0.3279(7) 0.5589(3) 0.4614(3) 0.080(2) Uani 0.5 1 d . . P E 1
H22D H 0.2411 0.5526 0.4619 0.120 Uiso 0.5 1 calc R U P E 1
H22E H 0.3664 0.5301 0.4850 0.120 Uiso 0.5 1 calc R U P E 1
H22F H 0.3580 0.5531 0.4258 0.120 Uiso 0.5 1 calc R U P E 1
C23A C 0.3186(7) 0.6697(5) 0.4319(3) 0.090(3) Uani 0.5 1 d . . P E 1
H23D H 0.3651 0.6608 0.4003 0.135 Uiso 0.5 1 calc R U P E 1
H23E H 0.3360 0.7105 0.4434 0.135 Uiso 0.5 1 calc R U P E 1
H23F H 0.2331 0.6660 0.4241 0.135 Uiso 0.5 1 calc R U P E 1
C21A C 0.2842(13) 0.6467(13) 0.5264(9) 0.070(4) Uani 0.5 1 d . . P E 1
H21D H 0.3111 0.6874 0.5339 0.105 Uiso 0.5 1 calc R U P E 1
H21E H 0.2975 0.6214 0.5572 0.105 Uiso 0.5 1 calc R U P E 1
H21F H 0.1988 0.6471 0.5178 0.105 Uiso 0.5 1 calc R U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.390(3) . ?
O1 C27 1.429(4) . ?
O2 C11 1.388(2) . ?
O2 C28 1.431(2) . ?
O3 C16 1.389(3) . ?
O3 C29 1.430(4) . ?
N1 N2 1.358(3) . ?
N1 C30 1.325(3) . ?
N2 C33 1.330(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(3) . ?
C36 C35 1.389(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.364(4) . ?
C1 C2 1.393(2) . ?
C1 C2 1.393(2) 7_575 ?
C1 C17 1.539(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 C4 1.397(2) . ?
C3 C5 1.531(3) . ?
C4 C3 1.397(2) 7_575 ?
C5 H5 0.9800 . ?
C5 C6 1.534(3) . ?
C5 C30 1.519(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.395(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(3) . ?
C8 C9 1.392(3) . ?
C8 C20 1.529(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C10 C11 1.404(3) . ?
C10 C12 1.531(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.527(2) . ?
C12 C35 1.524(3) . ?
C13 C14 1.396(3) . ?
C13 C16 1.396(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(2) . ?
C15 C14 1.401(2) 7_575 ?
C15 C24 1.546(4) . ?
C16 C13 1.396(2) 7_575 ?
C17 C18 1.541(3) 7_575 ?
C17 C18 1.541(3) . ?
C17 C19 1.534(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.54(2) . ?
C20 C22 1.641(7) . ?
C20 C23 1.473(7) . ?
C20 C22A 1.476(7) . ?
C20 C23A 1.643(8) . ?
C20 C21A 1.518(19) . ?
C24 C25 1.513(6) . ?
C24 C26 1.545(3) 7_575 ?
C24 C26 1.545(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 C34 1.502(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N3 1.322(3) . ?
N3 N4 1.361(3) . ?
N4 C38 1.333(3) . ?
C38 C39 1.508(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C27 115.7(2) . . ?
C11 O2 C28 112.92(15) . . ?
C16 O3 C29 113.6(2) . . ?
C30 N1 N2 119.7(2) . . ?
C33 N2 N1 119.8(2) . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C35 118.5(2) . . ?
C35 C36 H36 120.7 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.4(2) . . ?
C38 C37 H37 120.8 . . ?
C2 C1 C2 117.9(3) . 7_575 ?
C2 C1 C17 120.90(14) 7_575 . ?
C2 C1 C17 120.90(14) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.94(19) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.57(18) . . ?
C2 C3 C5 123.75(17) . . ?
C4 C3 C5 117.44(19) . . ?
O1 C4 C3 119.34(13) . 7_575 ?
O1 C4 C3 119.34(13) . . ?
C3 C4 C3 121.0(3) 7_575 . ?
C3 C5 H5 106.7 . . ?
C3 C5 C6 108.41(15) . . ?
C6 C5 H5 106.7 . . ?
C30 C5 C3 115.33(16) . . ?
C30 C5 H5 106.7 . . ?
C30 C5 C6 112.55(16) . . ?
C7 C6 C5 120.66(17) . . ?
C7 C6 C11 119.40(17) . . ?
C11 C6 C5 119.83(19) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.09(18) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C20 120.61(19) . . ?
C9 C8 C7 116.89(19) . . ?
C9 C8 C20 122.43(18) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.86(17) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 118.57(17) . . ?
C9 C10 C12 121.79(17) . . ?
C11 C10 C12 119.58(18) . . ?
O2 C11 C6 119.86(16) . . ?
O2 C11 C10 120.10(17) . . ?
C6 C11 C10 119.94(18) . . ?
C10 C12 H12 106.2 . . ?
C13 C12 C10 109.48(15) . . ?
C13 C12 H12 106.2 . . ?
C35 C12 C10 112.45(15) . . ?
C35 C12 H12 106.2 . . ?
C35 C12 C13 115.71(15) . . ?
C14 C13 C12 124.57(17) . . ?
C14 C13 C16 118.19(18) . . ?
C16 C13 C12 117.04(17) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.84(19) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C14 118.0(3) 7_575 . ?
C14 C15 C24 120.84(13) 7_575 . ?
C14 C15 C24 120.85(13) . . ?
O3 C16 C13 118.93(12) . 7_575 ?
O3 C16 C13 118.93(12) . . ?
C13 C16 C13 121.9(2) . 7_575 ?
C1 C17 C18 110.33(19) . 7_575 ?
C1 C17 C18 110.33(19) . . ?
C18 C17 C18 106.8(2) 7_575 . ?
C19 C17 C1 109.1(2) . . ?
C19 C17 C18 110.2(2) . . ?
C19 C17 C18 110.2(2) . 7_575 ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 C21 114.4(9) . . ?
C8 C20 C22 105.3(3) . . ?
C8 C20 C23A 106.4(4) . . ?
C21 C20 C22 102.1(11) . . ?
C23 C20 C8 115.5(4) . . ?
C23 C20 C21 110.2(10) . . ?
C23 C20 C22 108.1(5) . . ?
C22A C20 C8 110.0(3) . . ?
C22A C20 C23A 109.1(5) . . ?
C22A C20 C21A 117.9(10) . . ?
C21A C20 C8 111.0(7) . . ?
C21A C20 C23A 101.4(10) . . ?
C25 C24 C15 107.7(3) . . ?
C25 C24 C26 109.6(2) . 7_575 ?
C25 C24 C26 109.6(2) . . ?
C26 C24 C15 112.1(2) . . ?
C26 C24 C15 112.1(2) 7_575 . ?
C26 C24 C26 105.9(3) 7_575 . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C5 118.17(19) . . ?
N1 C30 C31 122.2(2) . . ?
C31 C30 C5 119.6(2) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 121.2 . . ?
C31 C32 C33 117.6(2) . . ?
C33 C32 H32 121.2 . . ?
N2 C33 C32 122.5(2) . . ?
N2 C33 C34 114.3(3) . . ?
C32 C33 C34 123.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C12 125.0(2) . . ?
N3 C35 C36 121.45(19) . . ?
N3 C35 C12 113.44(19) . . ?
C35 N3 N4 119.7(2) . . ?
C38 N4 N3 120.0(2) . . ?
C37 C38 C39 122.9(2) . . ?
N4 C38 C37 121.8(2) . . ?
N4 C38 C39 115.3(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 N2 C33 C32 0.7(3) . . . . ?
N1 N2 C33 C34 -177.8(2) . . . . ?
N1 C30 C31 C32 0.6(3) . . . . ?
N2 N1 C30 C5 178.29(17) . . . . ?
N2 N1 C30 C31 0.8(3) . . . . ?
C36 C37 C38 N4 0.4(4) . . . . ?
C36 C37 C38 C39 179.5(2) . . . . ?
C36 C35 N3 N4 0.3(3) . . . . ?
C37 C36 C35 C12 -176.1(2) . . . . ?
C37 C36 C35 N3 0.2(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C5 -173.6(2) . . . . ?
C2 C1 C2 C3 -0.1(4) 7_575 . . . ?
C2 C1 C17 C18 -152.0(2) 7_575 . . 7_575 ?
C2 C1 C17 C18 -34.2(3) 7_575 . . . ?
C2 C1 C17 C18 34.2(3) . . . 7_575 ?
C2 C1 C17 C18 152.0(2) . . . . ?
C2 C1 C17 C19 86.9(2) 7_575 . . . ?
C2 C1 C17 C19 -86.9(2) . . . . ?
C2 C3 C4 O1 -174.9(2) . . . . ?
C2 C3 C4 C3 -1.0(4) . . . 7_575 ?
C2 C3 C5 C6 97.9(2) . . . . ?
C2 C3 C5 C30 -29.3(3) . . . . ?
C3 C5 C6 C7 -56.9(2) . . . . ?
C3 C5 C6 C11 119.24(19) . . . . ?
C3 C5 C30 N1 64.7(2) . . . . ?
C3 C5 C30 C31 -117.7(2) . . . . ?
C4 C3 C5 C6 -76.3(2) . . . . ?
C4 C3 C5 C30 156.4(2) . . . . ?
C5 C3 C4 O1 -0.4(3) . . . . ?
C5 C3 C4 C3 173.51(16) . . . 7_575 ?
C5 C6 C7 C8 174.23(17) . . . . ?
C5 C6 C11 O2 4.9(2) . . . . ?
C5 C6 C11 C10 -171.47(16) . . . . ?
C5 C30 C31 C32 -176.78(19) . . . . ?
C6 C5 C30 N1 -60.4(2) . . . . ?
C6 C5 C30 C31 117.2(2) . . . . ?
C6 C7 C8 C9 -2.6(3) . . . . ?
C6 C7 C8 C20 174.62(19) . . . . ?
C7 C6 C11 O2 -178.90(16) . . . . ?
C7 C6 C11 C10 4.7(3) . . . . ?
C7 C8 C9 C10 4.6(3) . . . . ?
C7 C8 C20 C21 43.8(12) . . . . ?
C7 C8 C20 C22 -67.5(4) . . . . ?
C7 C8 C20 C23 173.3(4) . . . . ?
C7 C8 C20 C22A -103.5(4) . . . . ?
C7 C8 C20 C23A 138.3(4) . . . . ?
C7 C8 C20 C21A 28.8(11) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C8 C9 C10 C12 -179.05(17) . . . . ?
C9 C8 C20 C21 -139.2(11) . . . . ?
C9 C8 C20 C22 109.5(3) . . . . ?
C9 C8 C20 C23 -9.6(5) . . . . ?
C9 C8 C20 C22A 73.5(4) . . . . ?
C9 C8 C20 C23A -44.6(4) . . . . ?
C9 C8 C20 C21A -154.1(11) . . . . ?
C9 C10 C11 O2 -179.24(16) . . . . ?
C9 C10 C11 C6 -2.9(2) . . . . ?
C9 C10 C12 C13 55.4(2) . . . . ?
C9 C10 C12 C35 -74.7(2) . . . . ?
C10 C12 C13 C14 -100.5(2) . . . . ?
C10 C12 C13 C16 74.2(2) . . . . ?
C10 C12 C35 C36 43.4(3) . . . . ?
C10 C12 C35 N3 -133.15(19) . . . . ?
C11 C6 C7 C8 -1.9(3) . . . . ?
C11 C10 C12 C13 -121.71(18) . . . . ?
C11 C10 C12 C35 108.20(19) . . . . ?
C12 C10 C11 O2 -2.0(2) . . . . ?
C12 C10 C11 C6 174.35(16) . . . . ?
C12 C13 C14 C15 173.9(2) . . . . ?
C12 C13 C16 O3 2.1(3) . . . . ?
C12 C13 C16 C13 -172.30(17) . . . 7_575 ?
C12 C35 N3 N4 176.97(19) . . . . ?
C13 C12 C35 C36 -83.4(3) . . . . ?
C13 C12 C35 N3 100.0(2) . . . . ?
C13 C14 C15 C14 -1.1(5) . . . 7_575 ?
C13 C14 C15 C24 -174.5(3) . . . . ?
C14 C13 C16 O3 177.2(2) . . . . ?
C14 C13 C16 C13 2.8(4) . . . 7_575 ?
C14 C15 C24 C25 86.6(3) . . . . ?
C14 C15 C24 C25 -86.6(3) 7_575 . . . ?
C14 C15 C24 C26 -33.9(4) . . . . ?
C14 C15 C24 C26 152.8(3) 7_575 . . . ?
C14 C15 C24 C26 33.9(4) 7_575 . . 7_575 ?
C14 C15 C24 C26 -152.8(3) . . . 7_575 ?
C16 C13 C14 C15 -0.8(4) . . . . ?
C17 C1 C2 C3 173.9(2) . . . . ?
C20 C8 C9 C10 -172.61(19) . . . . ?
C27 O1 C4 C3 -93.0(2) . . . . ?
C27 O1 C4 C3 93.0(2) . . . 7_575 ?
C28 O2 C11 C6 93.9(2) . . . . ?
C28 O2 C11 C10 -89.7(2) . . . . ?
C29 O3 C16 C13 -92.7(2) . . . 7_575 ?
C29 O3 C16 C13 92.7(2) . . . . ?
C30 N1 N2 C33 -1.5(3) . . . . ?
C30 C5 C6 C7 71.9(2) . . . . ?
C30 C5 C6 C11 -112.0(2) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
C31 C32 C33 N2 0.8(4) . . . . ?
C31 C32 C33 C34 179.1(2) . . . . ?
C35 C36 C37 C38 -0.6(3) . . . . ?
C35 C12 C13 C14 27.8(3) . . . . ?
C35 C12 C13 C16 -157.4(2) . . . . ?
C35 N3 N4 C38 -0.5(4) . . . . ?
N3 N4 C38 C37 0.2(4) . . . . ?
N3 N4 C38 C39 -179.0(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_5A
_database_code_depnum_ccdc_archive 'CCDC 2126917'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_5A                  
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check
RESPONSE: This relates to methanols of crystallsation that are involved in OH...pi interactions
;
# Added during the CSD deposition process: Sunday 23 January 2022 12:57 PM
# end Validation Reply Form

_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H84 N4 O4, 2(C H4 O)'
_chemical_formula_sum            'C70 H92 N4 O6'
_chemical_formula_weight         1085.47
_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 0.0034 0.0017 '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 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0115 0.0064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.9126(11)
_cell_length_b                   24.2434(15)
_cell_length_c                   15.1940(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.126(3)
_cell_angle_gamma                90
_cell_volume                     6229.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.647
_cell_measurement_theta_min      1.584
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.7589.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.194
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source station 12.2.1'
_diffrn_source_current           10.0
_diffrn_source_power             0.2
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10200
_reflns_number_total             11523
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         11523
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²+2.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52366
 0.47634
2. Rigid body (RIGU) restrains
 C33, C34, C35, C36, C34', C35', C36'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C34')=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35')=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36')=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
4.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C34'(H34D,H34E,H34F),
 C35'(H35D,H35E,H35F), C36'(H36D,H36E,H36F), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C63(H63A,H63B,
 H63C), C68(H68A,H68B,H68C)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C2(H2A), C4(H4A), C9(H9), C11(H11), C16(H16),
 C18(H18), C23(H23), C25(H25), C50(H50), C51(H51), C55(H55), C56(H56), C60(H60),
  C61(H61), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34879(10) 0.50088(6) 0.55849(12) 0.0198(4) Uani 1 1 d . . . . .
O2 O 0.24486(10) 0.39669(6) 0.53085(10) 0.0218(3) Uani 1 1 d . . . . .
O3 O 0.15290(10) 0.50395(6) 0.55424(12) 0.0208(4) Uani 1 1 d . . . . .
O4 O 0.25876(10) 0.60747(6) 0.52220(10) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.41538(12) 0.29449(7) 0.64029(13) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.3651 0.2887 0.6517 0.027 Uiso 1 1 calc R U . . .
N2 N 0.06845(12) 0.30356(8) 0.64511(14) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.1184 0.2946 0.6525 0.030 Uiso 1 1 calc R U . . .
N3 N 0.08874(12) 0.71371(8) 0.62178(14) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.1387 0.7209 0.6333 0.032 Uiso 1 1 calc R U . . .
N4 N 0.43303(12) 0.70463(8) 0.63186(14) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.3830 0.7122 0.6421 0.029 Uiso 1 1 calc R U . . .
C1 C 0.44484(13) 0.54921(9) 0.64575(15) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.50463(14) 0.54751(9) 0.70995(16) 0.0217(5) Uani 1 1 d . . . . .
H2A H 0.5266 0.5811 0.7309 0.026 Uiso 1 1 calc R U . . .
C3 C 0.53257(14) 0.49759(9) 0.74368(16) 0.0211(5) Uani 1 1 d . . . . .
C4 C 0.49854(14) 0.44898(9) 0.71241(16) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.5161 0.4147 0.7357 0.024 Uiso 1 1 calc R U . . .
C5 C 0.43917(13) 0.44895(9) 0.64772(15) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.41268(14) 0.49979(8) 0.61560(17) 0.0186(5) Uani 1 1 d . . . . .
C7 C 0.39757(13) 0.39646(9) 0.61768(16) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.3848 0.4011 0.5538 0.024 Uiso 1 1 calc R U . . .
C8 C 0.31953(14) 0.39131(8) 0.66639(16) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.32072(14) 0.38690(8) 0.75781(16) 0.0210(5) Uani 1 1 d . . . . .
H9 H 0.3701 0.3844 0.7875 0.025 Uiso 1 1 calc R U . . .
C10 C 0.25126(15) 0.38602(8) 0.80665(14) 0.0219(5) Uani 1 1 d . . . . .
C11 C 0.18026(14) 0.39077(9) 0.75955(16) 0.0215(5) Uani 1 1 d . . . . .
H11 H 0.1321 0.3911 0.7916 0.026 Uiso 1 1 calc R U . . .
C12 C 0.17673(14) 0.39507(8) 0.66903(16) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.24723(15) 0.39381(8) 0.62206(14) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.09701(14) 0.40402(9) 0.62300(16) 0.0214(5) Uani 1 1 d . . . . .
H14 H 0.1081 0.4072 0.5586 0.026 Uiso 1 1 calc R U . . .
C15 C 0.06369(13) 0.45926(9) 0.65249(16) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.00920(14) 0.46401(10) 0.72011(16) 0.0239(5) Uani 1 1 d . . . . .
H16 H -0.0114 0.4315 0.7463 0.029 Uiso 1 1 calc R U . . .
C17 C -0.01601(15) 0.51498(10) 0.75056(18) 0.0270(5) Uani 1 1 d . . . . .
C18 C 0.01466(14) 0.56197(10) 0.71113(17) 0.0255(5) Uani 1 1 d . . . . .
H18 H -0.0024 0.5971 0.7312 0.031 Uiso 1 1 calc R U . . .
C19 C 0.06884(13) 0.55940(9) 0.64410(16) 0.0214(5) Uani 1 1 d . . . . .
C20 C 0.09332(14) 0.50751(9) 0.61543(17) 0.0205(5) Uani 1 1 d . . . . .
C21 C 0.10881(14) 0.61102(9) 0.60803(17) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.1215 0.6039 0.5448 0.026 Uiso 1 1 calc R U . . .
C22 C 0.18778(14) 0.61764(8) 0.65760(16) 0.0200(5) Uani 1 1 d . . . . .
C23 C 0.18984(14) 0.62483(9) 0.74749(17) 0.0229(5) Uani 1 1 d . . . . .
H23 H 0.1411 0.6292 0.7778 0.027 Uiso 1 1 calc R U . . .
C24 C 0.26041(15) 0.62606(9) 0.79692(15) 0.0223(5) Uani 1 1 d . . . . .
C25 C 0.33016(14) 0.61937(8) 0.75054(16) 0.0208(5) Uani 1 1 d . . . . .
H25 H 0.3789 0.6193 0.7817 0.025 Uiso 1 1 calc R U . . .
C26 C 0.33068(14) 0.61270(8) 0.65932(16) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.25938(15) 0.61315(8) 0.61271(15) 0.0196(5) Uani 1 1 d . . . . .
C28 C 0.40885(14) 0.60338(9) 0.61284(16) 0.0200(5) Uani 1 1 d . . . . .
H28 H 0.3967 0.5984 0.5489 0.024 Uiso 1 1 calc R U . . .
C29 C 0.59647(16) 0.49533(9) 0.81598(18) 0.0264(6) Uani 1 1 d . . . . .
C30 C 0.6385(2) 0.54975(12) 0.8267(3) 0.0554(10) Uani 1 1 d . . . . .
H30A H 0.6636 0.5600 0.7710 0.083 Uiso 1 1 calc R U . . .
H30B H 0.6002 0.5782 0.8434 0.083 Uiso 1 1 calc R U . . .
H30C H 0.6789 0.5464 0.8727 0.083 Uiso 1 1 calc R U . . .
C31 C 0.65914(19) 0.45181(12) 0.7942(2) 0.0467(8) Uani 1 1 d . . . . .
H31A H 0.6336 0.4158 0.7868 0.070 Uiso 1 1 calc R U . . .
H31B H 0.6861 0.4620 0.7395 0.070 Uiso 1 1 calc R U . . .
H31C H 0.6977 0.4498 0.8423 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5576(2) 0.47964(19) 0.9022(2) 0.0632(10) Uani 1 1 d . . . . .
H32A H 0.5303 0.4443 0.8954 0.095 Uiso 1 1 calc R U . . .
H32B H 0.5981 0.4764 0.9482 0.095 Uiso 1 1 calc R U . . .
H32C H 0.5194 0.5082 0.9188 0.095 Uiso 1 1 calc R U . . .
C33 C 0.25237(17) 0.38381(11) 0.90708(15) 0.0313(5) Uani 1 1 d . U . . .
C34 C 0.3339(2) 0.37356(14) 0.9472(2) 0.0316(7) Uani 0.828(4) 1 d . U P A 1
H34A H 0.3713 0.4009 0.9245 0.047 Uiso 0.828(4) 1 calc R U P A 1
H34B H 0.3307 0.3768 1.0114 0.047 Uiso 0.828(4) 1 calc R U P A 1
H34C H 0.3519 0.3364 0.9316 0.047 Uiso 0.828(4) 1 calc R U P A 1
C35 C 0.1950(2) 0.34210(18) 0.9418(2) 0.0498(10) Uani 0.828(4) 1 d . U P A 1
H35A H 0.1427 0.3487 0.9160 0.075 Uiso 0.828(4) 1 calc R U P A 1
H35B H 0.2130 0.3049 0.9262 0.075 Uiso 0.828(4) 1 calc R U P A 1
H35C H 0.1918 0.3454 1.0060 0.075 Uiso 0.828(4) 1 calc R U P A 1
C36 C 0.2265(2) 0.44337(15) 0.9390(2) 0.0423(8) Uani 0.828(4) 1 d . U P A 1
H36A H 0.2639 0.4708 0.9164 0.063 Uiso 0.828(4) 1 calc R U P A 1
H36B H 0.1733 0.4516 0.9168 0.063 Uiso 0.828(4) 1 calc R U P A 1
H36C H 0.2264 0.4445 1.0034 0.063 Uiso 0.828(4) 1 calc R U P A 1
C34' C 0.2694(11) 0.3155(7) 0.9255(10) 0.038(3) Uani 0.172(4) 1 d . U P A 2
H34D H 0.2259 0.2938 0.9008 0.058 Uiso 0.172(4) 1 calc R U P A 2
H34E H 0.3191 0.3047 0.8972 0.058 Uiso 0.172(4) 1 calc R U P A 2
H34F H 0.2731 0.3088 0.9890 0.058 Uiso 0.172(4) 1 calc R U P A 2
C35' C 0.1743(11) 0.3941(8) 0.9470(11) 0.040(3) Uani 0.172(4) 1 d . U P A 2
H35D H 0.1339 0.3731 0.9151 0.060 Uiso 0.172(4) 1 calc R U P A 2
H35E H 0.1752 0.3824 1.0088 0.060 Uiso 0.172(4) 1 calc R U P A 2
H35F H 0.1620 0.4335 0.9437 0.060 Uiso 0.172(4) 1 calc R U P A 2
C36' C 0.3187(10) 0.4112(8) 0.9453(10) 0.036(2) Uani 0.172(4) 1 d . U P A 2
H36D H 0.3668 0.4011 0.9132 0.054 Uiso 0.172(4) 1 calc R U P A 2
H36E H 0.3109 0.4512 0.9420 0.054 Uiso 0.172(4) 1 calc R U P A 2
H36F H 0.3241 0.4001 1.0071 0.054 Uiso 0.172(4) 1 calc R U P A 2
C37 C -0.07412(16) 0.52203(11) 0.82617(18) 0.0317(6) Uani 1 1 d . . . . .
C38 C -0.03038(19) 0.55023(12) 0.90377(19) 0.0406(7) Uani 1 1 d . . . . .
H38A H 0.0137 0.5269 0.9230 0.061 Uiso 1 1 calc R U . . .
H38B H -0.0100 0.5861 0.8846 0.061 Uiso 1 1 calc R U . . .
H38C H -0.0672 0.5556 0.9528 0.061 Uiso 1 1 calc R U . . .
C39 C -0.14231(17) 0.55859(12) 0.7969(2) 0.0426(7) Uani 1 1 d . . . . .
H39A H -0.1216 0.5940 0.7762 0.064 Uiso 1 1 calc R U . . .
H39B H -0.1712 0.5405 0.7489 0.064 Uiso 1 1 calc R U . . .
H39C H -0.1781 0.5648 0.8465 0.064 Uiso 1 1 calc R U . . .
C40 C -0.10615(19) 0.46693(12) 0.8583(2) 0.0447(7) Uani 1 1 d . . . . .
H40A H -0.0621 0.4434 0.8772 0.067 Uiso 1 1 calc R U . . .
H40B H -0.1419 0.4731 0.9080 0.067 Uiso 1 1 calc R U . . .
H40C H -0.1351 0.4488 0.8104 0.067 Uiso 1 1 calc R U . . .
C41 C 0.25937(15) 0.63513(10) 0.89647(15) 0.0268(5) Uani 1 1 d . . . . .
C42 C 0.33976(18) 0.62466(14) 0.93998(18) 0.0444(8) Uani 1 1 d . . . . .
H42A H 0.3798 0.6483 0.9127 0.067 Uiso 1 1 calc R U . . .
H42B H 0.3364 0.6331 1.0029 0.067 Uiso 1 1 calc R U . . .
H42C H 0.3546 0.5859 0.9322 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1979(2) 0.59847(14) 0.9390(2) 0.0490(8) Uani 1 1 d . . . . .
H43A H 0.1978 0.6047 1.0027 0.074 Uiso 1 1 calc R U . . .
H43B H 0.1456 0.6072 0.9149 0.074 Uiso 1 1 calc R U . . .
H43C H 0.2104 0.5597 0.9269 0.074 Uiso 1 1 calc R U . . .
C44 C 0.2370(2) 0.69532(11) 0.91482(19) 0.0446(7) Uani 1 1 d . . . . .
H44A H 0.2761 0.7198 0.8878 0.067 Uiso 1 1 calc R U . . .
H44B H 0.1847 0.7030 0.8899 0.067 Uiso 1 1 calc R U . . .
H44C H 0.2359 0.7016 0.9785 0.067 Uiso 1 1 calc R U . . .
C45 C 0.36834(17) 0.49961(9) 0.46714(17) 0.0249(6) Uani 1 1 d . . . . .
H45A H 0.3197 0.5005 0.4320 0.037 Uiso 1 1 calc R U . . .
H45B H 0.4010 0.5317 0.4526 0.037 Uiso 1 1 calc R U . . .
H45C H 0.3977 0.4657 0.4541 0.037 Uiso 1 1 calc R U . . .
C46 C 0.24265(17) 0.34383(10) 0.48971(16) 0.0302(6) Uani 1 1 d . . . . .
H46A H 0.2410 0.3484 0.4257 0.045 Uiso 1 1 calc R U . . .
H46B H 0.2900 0.3229 0.5062 0.045 Uiso 1 1 calc R U . . .
H46C H 0.1954 0.3238 0.5091 0.045 Uiso 1 1 calc R U . . .
C47 C 0.12693(18) 0.50140(10) 0.46459(19) 0.0291(6) Uani 1 1 d . . . . .
H47A H 0.1730 0.4990 0.4257 0.044 Uiso 1 1 calc R U . . .
H47B H 0.0934 0.4688 0.4563 0.044 Uiso 1 1 calc R U . . .
H47C H 0.0966 0.5347 0.4504 0.044 Uiso 1 1 calc R U . . .
C48 C 0.25912(17) 0.65932(10) 0.47758(16) 0.0292(5) Uani 1 1 d . . . . .
H48A H 0.2587 0.6531 0.4139 0.044 Uiso 1 1 calc R U . . .
H48B H 0.2122 0.6805 0.4944 0.044 Uiso 1 1 calc R U . . .
H48C H 0.3068 0.6799 0.4939 0.044 Uiso 1 1 calc R U . . .
C49 C 0.44829(14) 0.34515(9) 0.62606(16) 0.0210(5) Uani 1 1 d . . . . .
C50 C 0.52688(15) 0.33686(10) 0.61018(17) 0.0261(5) Uani 1 1 d . . . . .
H50 H 0.5650 0.3646 0.5980 0.031 Uiso 1 1 calc R U . . .
C51 C 0.54120(15) 0.27934(10) 0.61511(17) 0.0270(5) Uani 1 1 d . . . . .
H51 H 0.5907 0.2617 0.6065 0.032 Uiso 1 1 calc R U . . .
C52 C 0.47164(15) 0.25384(10) 0.63427(17) 0.0260(5) Uani 1 1 d . . . . .
C53 C 0.45172(17) 0.19482(10) 0.64869(19) 0.0329(6) Uani 1 1 d . . . . .
H53A H 0.3951 0.1913 0.6613 0.049 Uiso 1 1 calc R U . . .
H53B H 0.4645 0.1736 0.5957 0.049 Uiso 1 1 calc R U . . .
H53C H 0.4824 0.1806 0.6986 0.049 Uiso 1 1 calc R U . . .
C54 C 0.04118(14) 0.35631(9) 0.63447(16) 0.0231(5) Uani 1 1 d . . . . .
C55 C -0.03972(15) 0.35306(10) 0.62553(18) 0.0286(6) Uani 1 1 d . . . . .
H55 H -0.0750 0.3831 0.6175 0.034 Uiso 1 1 calc R U . . .
C56 C -0.06058(16) 0.29643(10) 0.63046(18) 0.0312(6) Uani 1 1 d . . . . .
H56 H -0.1125 0.2818 0.6261 0.037 Uiso 1 1 calc R U . . .
C57 C 0.00706(16) 0.26676(10) 0.64257(18) 0.0303(6) Uani 1 1 d . . . . .
C58 C 0.02063(17) 0.20650(10) 0.6542(2) 0.0395(7) Uani 1 1 d . . . . .
H58A H 0.0774 0.1995 0.6613 0.059 Uiso 1 1 calc R U . . .
H58B H -0.0076 0.1936 0.7066 0.059 Uiso 1 1 calc R U . . .
H58C H 0.0010 0.1867 0.6023 0.059 Uiso 1 1 calc R U . . .
C59 C 0.05753(15) 0.66172(9) 0.61144(17) 0.0238(5) Uani 1 1 d . . . . .
C60 C -0.02177(15) 0.66841(10) 0.59398(18) 0.0280(6) Uani 1 1 d . . . . .
H60 H -0.0590 0.6397 0.5842 0.034 Uiso 1 1 calc R U . . .
C61 C -0.03784(16) 0.72562(10) 0.59325(18) 0.0313(6) Uani 1 1 d . . . . .
H61 H -0.0877 0.7422 0.5820 0.038 Uiso 1 1 calc R U . . .
C62 C 0.03080(15) 0.75290(10) 0.61159(18) 0.0302(6) Uani 1 1 d . . . . .
C63 C 0.04821(18) 0.81292(10) 0.6215(2) 0.0408(7) Uani 1 1 d . . . . .
H63A H 0.1045 0.8179 0.6348 0.061 Uiso 1 1 calc R U . . .
H63B H 0.0352 0.8321 0.5666 0.061 Uiso 1 1 calc R U . . .
H63C H 0.0164 0.8281 0.6695 0.061 Uiso 1 1 calc R U . . .
C64 C 0.46321(14) 0.65255(9) 0.62046(16) 0.0218(5) Uani 1 1 d . . . . .
C65 C 0.54207(15) 0.65836(10) 0.60543(17) 0.0255(5) Uani 1 1 d . . . . .
H65 H 0.5786 0.6293 0.5948 0.031 Uiso 1 1 calc R U . . .
C66 C 0.56010(15) 0.71597(10) 0.60844(17) 0.0281(6) Uani 1 1 d . . . . .
H66 H 0.6107 0.7321 0.6002 0.034 Uiso 1 1 calc R U . . .
C67 C 0.49208(15) 0.74334(9) 0.62504(17) 0.0261(5) Uani 1 1 d . . . . .
C68 C 0.47448(16) 0.80332(10) 0.6380(2) 0.0344(6) Uani 1 1 d . . . . .
H68A H 0.4178 0.8082 0.6489 0.052 Uiso 1 1 calc R U . . .
H68B H 0.5046 0.8172 0.6885 0.052 Uiso 1 1 calc R U . . .
H68C H 0.4895 0.8238 0.5850 0.052 Uiso 1 1 calc R U . . .
O5 O 0.24097(12) 0.26479(7) 0.69256(13) 0.0361(4) Uani 1 1 d . . . . .
H5 H 0.242(2) 0.2964(16) 0.733(3) 0.072(11) Uiso 1 1 d . . . . .
C69 C 0.2368(2) 0.21528(13) 0.7430(2) 0.0472(8) Uani 1 1 d . . . . .
H69A H 0.237(3) 0.185(2) 0.691(4) 0.13(2) Uiso 1 1 d . . . . .
H69B H 0.285(2) 0.2149(16) 0.784(3) 0.072(12) Uiso 1 1 d . . . . .
H69C H 0.191(2) 0.2126(14) 0.779(2) 0.058(10) Uiso 1 1 d . . . . .
O6 O 0.26162(12) 0.74505(7) 0.67485(13) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.264(2) 0.7171(15) 0.716(2) 0.067(11) Uiso 1 1 d . . . . .
C70 C 0.2627(2) 0.79693(11) 0.7189(2) 0.0409(7) Uani 1 1 d . . . . .
H70A H 0.207(2) 0.8043(13) 0.755(2) 0.054(10) Uiso 1 1 d . . . . .
H70B H 0.3128(19) 0.8005(12) 0.758(2) 0.044(9) Uiso 1 1 d . . . . .
H70C H 0.263(2) 0.8244(14) 0.664(2) 0.057(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.384(3) . ?
O1 C45 1.428(3) . ?
O2 C13 1.388(3) . ?
O2 C46 1.426(3) . ?
O3 C20 1.375(3) . ?
O3 C47 1.432(3) . ?
O4 C27 1.382(3) . ?
O4 C48 1.428(3) . ?
N1 H1 0.8800 . ?
N1 C49 1.366(3) . ?
N1 C52 1.373(3) . ?
N2 H2 0.8800 . ?
N2 C54 1.369(3) . ?
N2 C57 1.370(3) . ?
N3 H3 0.8800 . ?
N3 C59 1.375(3) . ?
N3 C62 1.373(3) . ?
N4 H4 0.8800 . ?
N4 C64 1.373(3) . ?
N4 C67 1.375(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.393(3) . ?
C1 C28 1.531(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.396(3) . ?
C3 C4 1.394(3) . ?
C3 C29 1.540(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.404(3) . ?
C5 C6 1.399(3) . ?
C5 C7 1.524(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.520(3) . ?
C7 C49 1.516(3) . ?
C8 C9 1.393(3) . ?
C8 C13 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C11 1.401(3) . ?
C10 C33 1.527(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 C13 1.391(3) . ?
C12 C14 1.533(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.521(3) . ?
C14 C54 1.503(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C18 1.388(3) . ?
C17 C37 1.523(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(3) . ?
C19 C20 1.395(3) . ?
C19 C21 1.525(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.540(3) . ?
C21 C59 1.505(3) . ?
C22 C23 1.377(3) . ?
C22 C27 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(3) . ?
C24 C25 1.385(3) . ?
C24 C41 1.529(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 C27 1.397(3) . ?
C26 C28 1.517(3) . ?
C28 H28 1.0000 . ?
C28 C64 1.510(3) . ?
C29 C30 1.507(4) . ?
C29 C31 1.532(4) . ?
C29 C32 1.515(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.526(4) . ?
C33 C35 1.498(4) . ?
C33 C36 1.585(4) . ?
C33 C34' 1.703(16) . ?
C33 C35' 1.475(17) . ?
C33 C36' 1.427(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.549(4) . ?
C37 C39 1.521(4) . ?
C37 C40 1.522(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.532(4) . ?
C41 C43 1.514(4) . ?
C41 C44 1.533(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.366(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.417(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(4) . ?
C52 C53 1.486(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.377(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.420(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(4) . ?
C57 C58 1.489(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.376(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.414(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.364(4) . ?
C62 C63 1.492(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.361(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.430(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.352(4) . ?
C67 C68 1.497(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O5 H5 0.98(4) . ?
O5 C69 1.426(3) . ?
C69 H69A 1.08(6) . ?
C69 H69B 1.03(4) . ?
C69 H69C 0.95(4) . ?
O6 H6 0.93(4) . ?
O6 C70 1.425(3) . ?
C70 H70A 1.11(3) . ?
C70 H70B 1.04(3) . ?
C70 H70C 1.06(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C45 115.27(19) . . ?
C13 O2 C46 113.15(16) . . ?
C20 O3 C47 115.0(2) . . ?
C27 O4 C48 112.62(17) . . ?
C49 N1 H1 124.7 . . ?
C49 N1 C52 110.6(2) . . ?
C52 N1 H1 124.7 . . ?
C54 N2 H2 124.8 . . ?
C54 N2 C57 110.5(2) . . ?
C57 N2 H2 124.8 . . ?
C59 N3 H3 124.8 . . ?
C62 N3 H3 124.8 . . ?
C62 N3 C59 110.3(2) . . ?
C64 N4 H4 124.8 . . ?
C64 N4 C67 110.4(2) . . ?
C67 N4 H4 124.8 . . ?
C2 C1 C28 122.5(2) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 C28 118.4(2) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C29 121.9(2) . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 C29 120.1(2) . . ?
C3 C4 H4A 118.9 . . ?
C3 C4 C5 122.2(2) . . ?
C5 C4 H4A 118.9 . . ?
C4 C5 C7 122.6(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C7 118.9(2) . . ?
O1 C6 C1 119.56(19) . . ?
O1 C6 C5 118.98(19) . . ?
C1 C6 C5 121.2(2) . . ?
C5 C7 H7 107.2 . . ?
C8 C7 C5 108.88(18) . . ?
C8 C7 H7 107.2 . . ?
C49 C7 C5 113.5(2) . . ?
C49 C7 H7 107.2 . . ?
C49 C7 C8 112.55(18) . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 C13 119.7(2) . . ?
C13 C8 C7 121.5(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 116.7(2) . . ?
C9 C10 C33 121.7(2) . . ?
C11 C10 C33 121.5(2) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.4(2) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 C14 120.1(2) . . ?
C13 C12 C14 121.5(2) . . ?
O2 C13 C8 120.5(2) . . ?
O2 C13 C12 119.2(2) . . ?
C12 C13 C8 120.27(19) . . ?
C12 C14 H14 106.9 . . ?
C15 C14 C12 108.44(18) . . ?
C15 C14 H14 106.9 . . ?
C54 C14 C12 112.97(18) . . ?
C54 C14 H14 106.9 . . ?
C54 C14 C15 114.21(19) . . ?
C16 C15 C14 122.6(2) . . ?
C16 C15 C20 118.1(2) . . ?
C20 C15 C14 119.1(2) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 C37 123.4(2) . . ?
C18 C17 C37 118.4(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 C21 121.8(2) . . ?
C20 C19 C21 119.7(2) . . ?
O3 C20 C15 119.1(2) . . ?
O3 C20 C19 119.1(2) . . ?
C15 C20 C19 121.6(2) . . ?
C19 C21 H21 107.4 . . ?
C19 C21 C22 107.13(19) . . ?
C22 C21 H21 107.4 . . ?
C59 C21 C19 113.69(19) . . ?
C59 C21 H21 107.4 . . ?
C59 C21 C22 113.39(19) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 C27 118.3(2) . . ?
C27 C22 C21 120.3(2) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(2) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C41 121.3(2) . . ?
C25 C24 C23 116.6(2) . . ?
C25 C24 C41 122.1(2) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 C28 119.1(2) . . ?
C27 C26 C28 121.2(2) . . ?
O4 C27 C22 119.3(2) . . ?
O4 C27 C26 120.5(2) . . ?
C22 C27 C26 120.1(2) . . ?
C1 C28 H28 107.1 . . ?
C26 C28 C1 108.78(18) . . ?
C26 C28 H28 107.1 . . ?
C64 C28 C1 114.2(2) . . ?
C64 C28 C26 112.20(18) . . ?
C64 C28 H28 107.1 . . ?
C30 C29 C3 112.1(2) . . ?
C30 C29 C31 107.5(3) . . ?
C30 C29 C32 109.3(3) . . ?
C31 C29 C3 110.8(2) . . ?
C32 C29 C3 108.7(2) . . ?
C32 C29 C31 108.4(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 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C36 105.7(2) . . ?
C10 C33 C34' 101.5(6) . . ?
C34 C33 C10 114.5(2) . . ?
C34 C33 C36 106.0(2) . . ?
C35 C33 C10 111.7(2) . . ?
C35 C33 C34 109.5(3) . . ?
C35 C33 C36 109.2(3) . . ?
C35' C33 C10 113.3(7) . . ?
C35' C33 C34' 104.3(9) . . ?
C36' C33 C10 113.5(7) . . ?
C36' C33 C34' 104.6(10) . . ?
C36' C33 C35' 117.3(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34' H34D 109.5 . . ?
C33 C34' H34E 109.5 . . ?
C33 C34' H34F 109.5 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33 C35' H35D 109.5 . . ?
C33 C35' H35E 109.5 . . ?
C33 C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C33 C36' H36D 109.5 . . ?
C33 C36' H36E 109.5 . . ?
C33 C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C17 C37 C38 108.4(2) . . ?
C39 C37 C17 109.6(2) . . ?
C39 C37 C38 109.0(2) . . ?
C39 C37 C40 109.6(2) . . ?
C40 C37 C17 112.0(2) . . ?
C40 C37 C38 108.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 C42 113.0(2) . . ?
C24 C41 C44 108.7(2) . . ?
C42 C41 C44 107.4(2) . . ?
C43 C41 C24 110.3(2) . . ?
C43 C41 C42 109.2(2) . . ?
C43 C41 C44 108.1(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C7 121.4(2) . . ?
N1 C49 C50 107.01(19) . . ?
C50 C49 C7 131.0(2) . . ?
C49 C50 H50 126.2 . . ?
C49 C50 C51 107.6(2) . . ?
C51 C50 H50 126.2 . . ?
C50 C51 H51 126.0 . . ?
C52 C51 C50 108.1(2) . . ?
C52 C51 H51 126.0 . . ?
N1 C52 C53 121.6(2) . . ?
C51 C52 N1 106.7(2) . . ?
C51 C52 C53 131.7(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 C14 121.4(2) . . ?
N2 C54 C55 107.0(2) . . ?
C55 C54 C14 131.1(2) . . ?
C54 C55 H55 126.4 . . ?
C54 C55 C56 107.3(2) . . ?
C56 C55 H55 126.4 . . ?
C55 C56 H56 126.0 . . ?
C57 C56 C55 108.0(2) . . ?
C57 C56 H56 126.0 . . ?
N2 C57 C58 121.3(2) . . ?
C56 C57 N2 107.2(2) . . ?
C56 C57 C58 131.5(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N3 C59 C21 122.1(2) . . ?
N3 C59 C60 106.7(2) . . ?
C60 C59 C21 130.6(2) . . ?
C59 C60 H60 126.1 . . ?
C59 C60 C61 107.7(2) . . ?
C61 C60 H60 126.1 . . ?
C60 C61 H61 126.0 . . ?
C62 C61 C60 108.1(2) . . ?
C62 C61 H61 126.0 . . ?
N3 C62 C63 121.5(2) . . ?
C61 C62 N3 107.1(2) . . ?
C61 C62 C63 131.4(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 C28 120.6(2) . . ?
C65 C64 N4 106.9(2) . . ?
C65 C64 C28 131.7(2) . . ?
C64 C65 H65 126.1 . . ?
C64 C65 C66 107.7(2) . . ?
C66 C65 H65 126.1 . . ?
C65 C66 H66 126.2 . . ?
C67 C66 C65 107.7(2) . . ?
C67 C66 H66 126.2 . . ?
N4 C67 C68 120.6(2) . . ?
C66 C67 N4 107.3(2) . . ?
C66 C67 C68 132.1(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 O5 H5 109(2) . . ?
O5 C69 H69A 100(3) . . ?
O5 C69 H69B 107(2) . . ?
O5 C69 H69C 114(2) . . ?
H69A C69 H69B 116(4) . . ?
H69A C69 H69C 113(4) . . ?
H69B C69 H69C 107(3) . . ?
C70 O6 H6 109(2) . . ?
O6 C70 H70A 111.7(17) . . ?
O6 C70 H70B 110.7(17) . . ?
O6 C70 H70C 100.7(18) . . ?
H70A C70 H70B 113(2) . . ?
H70A C70 H70C 107(3) . . ?
H70B C70 H70C 113(3) . . ?

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 C49 C50 C51 0.0(3) . . . . ?
N2 C54 C55 C56 -0.4(3) . . . . ?
N3 C59 C60 C61 0.5(3) . . . . ?
N4 C64 C65 C66 0.4(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C29 -178.2(2) . . . . ?
C1 C28 C64 N4 -151.0(2) . . . . ?
C1 C28 C64 C65 40.3(4) . . . . ?
C2 C1 C6 O1 174.0(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C28 C26 -99.7(2) . . . . ?
C2 C1 C28 C64 26.5(3) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C29 C30 -15.2(4) . . . . ?
C2 C3 C29 C31 -135.2(3) . . . . ?
C2 C3 C29 C32 105.8(3) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C3 C4 C5 C7 -175.6(2) . . . . ?
C4 C3 C29 C30 167.3(3) . . . . ?
C4 C3 C29 C31 47.3(3) . . . . ?
C4 C3 C29 C32 -71.7(3) . . . . ?
C4 C5 C6 O1 -173.5(2) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C7 C8 97.6(3) . . . . ?
C4 C5 C7 C49 -28.6(3) . . . . ?
C5 C7 C8 C9 -61.5(3) . . . . ?
C5 C7 C8 C13 115.1(2) . . . . ?
C5 C7 C49 N1 150.9(2) . . . . ?
C5 C7 C49 C50 -39.3(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C1 C28 C26 75.2(3) . . . . ?
C6 C1 C28 C64 -158.5(2) . . . . ?
C6 C5 C7 C8 -76.6(3) . . . . ?
C6 C5 C7 C49 157.2(2) . . . . ?
C7 C5 C6 O1 0.9(3) . . . . ?
C7 C5 C6 C1 175.3(2) . . . . ?
C7 C8 C9 C10 175.37(19) . . . . ?
C7 C8 C13 O2 5.2(3) . . . . ?
C7 C8 C13 C12 -172.93(19) . . . . ?
C7 C49 C50 C51 -170.9(3) . . . . ?
C8 C7 C49 N1 26.6(3) . . . . ?
C8 C7 C49 C50 -163.6(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C33 -177.2(2) . . . . ?
C9 C8 C13 O2 -178.23(18) . . . . ?
C9 C8 C13 C12 3.6(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C9 C10 C33 C34 -9.2(3) . . . . ?
C9 C10 C33 C35 -134.3(3) . . . . ?
C9 C10 C33 C36 107.1(3) . . . . ?
C9 C10 C33 C34' -80.0(7) . . . . ?
C9 C10 C33 C35' 168.7(8) . . . . ?
C9 C10 C33 C36' 31.7(9) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C10 C11 C12 C14 -175.91(19) . . . . ?
C11 C10 C33 C34 174.9(2) . . . . ?
C11 C10 C33 C35 49.8(3) . . . . ?
C11 C10 C33 C36 -68.8(3) . . . . ?
C11 C10 C33 C34' 104.1(7) . . . . ?
C11 C10 C33 C35' -7.2(9) . . . . ?
C11 C10 C33 C36' -144.1(9) . . . . ?
C11 C12 C13 O2 178.41(18) . . . . ?
C11 C12 C13 C8 -3.4(3) . . . . ?
C11 C12 C14 C15 63.2(3) . . . . ?
C11 C12 C14 C54 -64.5(3) . . . . ?
C12 C14 C15 C16 -96.4(3) . . . . ?
C12 C14 C15 C20 78.3(3) . . . . ?
C12 C14 C54 N2 -29.4(3) . . . . ?
C12 C14 C54 C55 160.2(3) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
C13 C12 C14 C15 -113.6(2) . . . . ?
C13 C12 C14 C54 118.8(2) . . . . ?
C14 C12 C13 O2 -4.8(3) . . . . ?
C14 C12 C13 C8 173.38(19) . . . . ?
C14 C15 C16 C17 175.0(2) . . . . ?
C14 C15 C20 O3 -1.1(3) . . . . ?
C14 C15 C20 C19 -175.6(2) . . . . ?
C14 C54 C55 C56 171.0(3) . . . . ?
C15 C14 C54 N2 -153.9(2) . . . . ?
C15 C14 C54 C55 35.7(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C37 -178.4(2) . . . . ?
C16 C15 C20 O3 173.8(2) . . . . ?
C16 C15 C20 C19 -0.7(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C17 C37 C38 114.3(3) . . . . ?
C16 C17 C37 C39 -126.8(3) . . . . ?
C16 C17 C37 C40 -5.0(4) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 C21 -173.2(2) . . . . ?
C18 C17 C37 C38 -64.3(3) . . . . ?
C18 C17 C37 C39 54.6(3) . . . . ?
C18 C17 C37 C40 176.4(3) . . . . ?
C18 C19 C20 O3 -173.9(2) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C18 C19 C21 C22 94.0(3) . . . . ?
C18 C19 C21 C59 -32.1(3) . . . . ?
C19 C21 C22 C23 -61.1(3) . . . . ?
C19 C21 C22 C27 115.0(2) . . . . ?
C19 C21 C59 N3 149.4(2) . . . . ?
C19 C21 C59 C60 -40.5(4) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C20 C19 C21 C22 -79.1(3) . . . . ?
C20 C19 C21 C59 154.8(2) . . . . ?
C21 C19 C20 O3 -0.6(4) . . . . ?
C21 C19 C20 C15 173.9(2) . . . . ?
C21 C22 C23 C24 174.0(2) . . . . ?
C21 C22 C27 O4 5.6(3) . . . . ?
C21 C22 C27 C26 -172.46(19) . . . . ?
C21 C59 C60 C61 -170.7(3) . . . . ?
C22 C21 C59 N3 26.7(3) . . . . ?
C22 C21 C59 C60 -163.2(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C24 C41 179.0(2) . . . . ?
C23 C22 C27 O4 -178.20(18) . . . . ?
C23 C22 C27 C26 3.8(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C24 C41 C42 169.5(2) . . . . ?
C23 C24 C41 C43 47.0(3) . . . . ?
C23 C24 C41 C44 -71.4(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C24 C25 C26 C28 -177.70(19) . . . . ?
C25 C24 C41 C42 -11.3(3) . . . . ?
C25 C24 C41 C43 -133.9(3) . . . . ?
C25 C24 C41 C44 107.7(3) . . . . ?
C25 C26 C27 O4 178.98(18) . . . . ?
C25 C26 C27 C22 -3.0(3) . . . . ?
C25 C26 C28 C1 62.8(3) . . . . ?
C25 C26 C28 C64 -64.6(3) . . . . ?
C26 C28 C64 N4 -26.6(3) . . . . ?
C26 C28 C64 C65 164.7(3) . . . . ?
C27 C22 C23 C24 -2.2(3) . . . . ?
C27 C26 C28 C1 -115.4(2) . . . . ?
C27 C26 C28 C64 117.2(2) . . . . ?
C28 C1 C2 C3 175.2(2) . . . . ?
C28 C1 C6 O1 -1.1(3) . . . . ?
C28 C1 C6 C5 -175.5(2) . . . . ?
C28 C26 C27 O4 -2.8(3) . . . . ?
C28 C26 C27 C22 175.17(19) . . . . ?
C28 C64 C65 C66 170.2(3) . . . . ?
C29 C3 C4 C5 178.9(2) . . . . ?
C33 C10 C11 C12 177.4(2) . . . . ?
C37 C17 C18 C19 178.3(2) . . . . ?
C41 C24 C25 C26 -178.1(2) . . . . ?
C45 O1 C6 C1 92.7(2) . . . . ?
C45 O1 C6 C5 -92.8(2) . . . . ?
C46 O2 C13 C8 89.6(2) . . . . ?
C46 O2 C13 C12 -92.2(2) . . . . ?
C47 O3 C20 C15 92.4(3) . . . . ?
C47 O3 C20 C19 -92.9(3) . . . . ?
C48 O4 C27 C22 88.6(2) . . . . ?
C48 O4 C27 C26 -93.4(2) . . . . ?
C49 N1 C52 C51 -0.5(3) . . . . ?
C49 N1 C52 C53 178.8(2) . . . . ?
C49 C7 C8 C9 65.3(3) . . . . ?
C49 C7 C8 C13 -118.1(2) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C50 C51 C52 N1 0.5(3) . . . . ?
C50 C51 C52 C53 -178.8(3) . . . . ?
C52 N1 C49 C7 172.3(2) . . . . ?
C52 N1 C49 C50 0.3(3) . . . . ?
C54 N2 C57 C56 -0.2(3) . . . . ?
C54 N2 C57 C58 -178.9(2) . . . . ?
C54 C14 C15 C16 30.6(3) . . . . ?
C54 C14 C15 C20 -154.7(2) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C55 C56 C57 N2 0.0(3) . . . . ?
C55 C56 C57 C58 178.4(3) . . . . ?
C57 N2 C54 C14 -172.0(2) . . . . ?
C57 N2 C54 C55 0.4(3) . . . . ?
C59 N3 C62 C61 -0.9(3) . . . . ?
C59 N3 C62 C63 178.6(3) . . . . ?
C59 C21 C22 C23 65.1(3) . . . . ?
C59 C21 C22 C27 -118.7(2) . . . . ?
C59 C60 C61 C62 -1.0(3) . . . . ?
C60 C61 C62 N3 1.2(3) . . . . ?
C60 C61 C62 C63 -178.3(3) . . . . ?
C62 N3 C59 C21 172.4(2) . . . . ?
C62 N3 C59 C60 0.3(3) . . . . ?
C64 N4 C67 C66 0.5(3) . . . . ?
C64 N4 C67 C68 -178.0(2) . . . . ?
C64 C65 C66 C67 0.0(3) . . . . ?
C65 C66 C67 N4 -0.3(3) . . . . ?
C65 C66 C67 C68 178.0(3) . . . . ?
C67 N4 C64 C28 -171.8(2) . . . . ?
C67 N4 C64 C65 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52366
2 0.47634

