# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_06
_database_code_depnum_ccdc_archive 'CCDC 1846753'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;GuangdongUniversityof Technology
China
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2020-02-02 downloaded from the CCDC.
;
_audit_creation_date             2018-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H60 N2 O2'
_chemical_formula_sum            'C65 H60 N2 O2'
_chemical_formula_weight         901.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3967(9)
_cell_length_b                   12.6300(11)
_cell_length_c                   18.3332(16)
_cell_angle_alpha                77.153(8)
_cell_angle_beta                 77.105(7)
_cell_angle_gamma                62.822(8)
_cell_volume                     2465.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2136
_cell_measurement_temperature    155.40(10)
_cell_measurement_theta_max      71.5730
_cell_measurement_theta_min      3.9520
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14138
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.001
_diffrn_reflns_theta_max         66.001
_diffrn_reflns_theta_min         3.973
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      155.40(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  24.00   1.00    2.34    --  -41.14  38.00 -60.00   87
  2  ω    -73.00  24.00   1.00    2.34    --  -41.14  77.00  30.00   97
  3  ω   -115.00 -17.00   1.00    2.34    --  -41.14 -38.00 120.00   98
  4  ω     95.00 128.00   1.00    2.34    --   41.14-178.00 -60.00   33
  5  ω     84.00 178.00   1.00    9.36    --  106.40  45.00  90.00   94
  6  ω     33.00 117.00   1.00    9.36    --  106.40-125.00 -60.00   84
  7  ω     33.00 135.00   1.00    9.36    --  106.40 -30.00  60.00  102
  8  ω     50.00 121.00   1.00    9.36    --  106.40 -45.00 120.00   71
  9  ω     31.00  56.00   1.00    9.36    --  106.40 -77.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1395736000
_diffrn_orient_matrix_UB_12      -0.0720888000
_diffrn_orient_matrix_UB_13      -0.0183657000
_diffrn_orient_matrix_UB_21      0.0204749000
_diffrn_orient_matrix_UB_22      0.0714749000
_diffrn_orient_matrix_UB_23      0.0493595000
_diffrn_orient_matrix_UB_31      -0.0024424000
_diffrn_orient_matrix_UB_32      -0.0941519000
_diffrn_orient_matrix_UB_33      0.0693099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5497
_reflns_number_total             8519
_reflns_odcompleteness_completeness 78.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.024
_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)+(0.1448P)²+0.9718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H30D(0.5) C41(0.5) H41(0.5) C40(0.5)
 H40(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 C29A(0.5) H29C(0.5) H29D(0.5) C44A(0.5) H44A(0.5) C43A(0.5) H43A(0.5)
 C40A(0.5) H40A(0.5) C41A(0.5) H41A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C27(H27A,H27B), C27(H27C,H27D), C31(H31A,
 H31B), C18(H18A,H18B), C30(H30A,H30B), C30(H30C,H30D), C17(H17A,H17B),
 C19(H19A,H19B), C28(H28A,H28B), C28A(H28C,H28D), C29(H29A,H29B), C29A(H29C,
 H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C63(H63), C35(H35), C38(H38), C25(H25), C37(H37), C60(H60),
 C26(H26), C13(H13), C34(H34), C9(H9), C12(H12), C57(H57), C62(H62), C61(H61),
 C22(H22), C56(H56), C55(H55), C51(H51), C47(H47), C10(H10), C23(H23), C49(H49),
  C1(H1), C50(H50), C5(H5), C48(H48), C2(H2), C3(H3), C4(H4), C41(H41),
 C40(H40), C44(H44), C43(H43), C44A(H44A), C43A(H43A), C40A(H40A), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6578(3) 0.9496(3) 0.07278(15) 0.0670(8) Uani 1 1 d . . . . .
O2 O 0.1796(3) 0.7500(3) 0.53729(17) 0.0687(8) Uani 1 1 d . . . . .
N2 N 0.7250(3) 0.4054(2) 1.02932(16) 0.0470(7) Uani 1 1 d . . . . .
N1 N 0.5758(3) 0.5912(3) 1.03918(16) 0.0501(7) Uani 1 1 d . . . . .
C65 C 0.6781(3) 0.4092(3) 1.1058(2) 0.0473(8) Uani 1 1 d . . . . .
C45 C 0.6583(3) 0.5184(3) 0.9917(2) 0.0474(8) Uani 1 1 d . . . . .
C52 C 0.5875(3) 0.5239(3) 1.10951(19) 0.0462(8) Uani 1 1 d . . . . .
C53 C 0.5157(3) 0.5626(3) 1.1793(2) 0.0480(8) Uani 1 1 d . . . . .
C64 C 0.7092(3) 0.3197(3) 1.17127(19) 0.0467(8) Uani 1 1 d . . . . .
C59 C 0.6386(3) 0.3563(3) 1.2413(2) 0.0486(8) Uani 1 1 d . . . . .
C33 C 0.6914(3) 0.7471(3) 0.5119(2) 0.0503(8) Uani 1 1 d . . . . .
C7 C 0.6070(3) 0.8105(3) 0.3899(2) 0.0495(8) Uani 1 1 d . . . . .
C42 C 0.6719(3) 0.5554(3) 0.9099(2) 0.0496(8) Uani 1 1 d . . . . .
C36 C 0.6876(3) 0.6752(3) 0.6701(2) 0.0494(8) Uani 1 1 d . . . . .
C39 C 0.6831(3) 0.6363(3) 0.7523(2) 0.0488(8) Uani 1 1 d . . . . .
C6 C 0.6988(3) 0.7852(3) 0.4281(2) 0.0511(8) Uani 1 1 d . . . . .
C46 C 0.8116(3) 0.3025(3) 0.99393(19) 0.0478(8) Uani 1 1 d . . . . .
C58 C 0.5398(3) 0.4775(3) 1.24560(19) 0.0493(8) Uani 1 1 d . . . . .
C21 C 0.4961(4) 0.7918(3) 0.4290(2) 0.0519(8) Uani 1 1 d . . . . .
C54 C 0.4246(3) 0.6796(3) 1.1824(2) 0.0541(9) Uani 1 1 d . . . . .
H54 H 0.4106 0.7346 1.1385 0.065 Uiso 1 1 calc R . . . .
C8 C 0.6117(4) 0.8523(3) 0.3069(2) 0.0518(8) Uani 1 1 d . . . . .
C63 C 0.8022(4) 0.2026(3) 1.1705(2) 0.0525(8) Uani 1 1 d . . . . .
H63 H 0.8487 0.1784 1.1248 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6025(4) 0.7850(3) 0.6398(2) 0.0560(9) Uani 1 1 d . . . . .
H35 H 0.5431 0.8367 0.6725 0.067 Uiso 1 1 calc R . . . .
C38 C 0.7792(4) 0.6387(3) 0.5419(2) 0.0567(9) Uani 1 1 d . . . . .
H38 H 0.8417 0.5894 0.5093 0.068 Uiso 1 1 calc R . . . .
C25 C 0.4007(4) 0.6634(3) 0.5012(2) 0.0557(9) Uani 1 1 d . . . . .
H25 H 0.4090 0.5873 0.5248 0.067 Uiso 1 1 calc R . . . .
C37 C 0.7762(4) 0.6023(3) 0.6187(2) 0.0553(9) Uani 1 1 d . . . . .
H37 H 0.8345 0.5277 0.6366 0.066 Uiso 1 1 calc R . . . .
C60 C 0.6650(4) 0.2714(4) 1.3068(2) 0.0577(9) Uani 1 1 d . . . . .
H60 H 0.6188 0.2932 1.3530 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2868(4) 0.7575(4) 0.5020(2) 0.0554(9) Uani 1 1 d . . . . .
C26 C 0.5040(4) 0.6805(3) 0.4655(2) 0.0535(9) Uani 1 1 d . . . . .
H26 H 0.5806 0.6154 0.4660 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6417(4) 0.9475(3) 0.2720(2) 0.0562(9) Uani 1 1 d . . . . .
H13 H 0.6530 0.9913 0.3018 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6030(4) 0.8203(3) 0.5628(2) 0.0547(9) Uani 1 1 d . . . . .
H34 H 0.5433 0.8940 0.5448 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5919(4) 0.7925(3) 0.2600(2) 0.0566(9) Uani 1 1 d . . . . .
H9 H 0.5679 0.7312 0.2816 0.068 Uiso 1 1 calc R . . . .
C12 C 0.6548(4) 0.9782(3) 0.1949(2) 0.0565(9) Uani 1 1 d . . . . .
H12 H 0.6743 1.0423 0.1734 0.068 Uiso 1 1 calc R . . . .
C57 C 0.4661(4) 0.5152(4) 1.3136(2) 0.0608(10) Uani 1 1 d . . . . .
H57 H 0.4784 0.4611 1.3580 0.073 Uiso 1 1 calc R . . . .
C62 C 0.8263(4) 0.1228(3) 1.2358(2) 0.0592(10) Uani 1 1 d . . . . .
H62 H 0.8889 0.0456 1.2342 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8175(3) 0.7913(3) 0.3923(2) 0.0583(10) Uani 1 1 d . . . . .
C61 C 0.7568(4) 0.1578(4) 1.3042(2) 0.0620(10) Uani 1 1 d . . . . .
H61 H 0.7727 0.1038 1.3484 0.074 Uiso 1 1 calc R . . . .
C22 C 0.3801(4) 0.8849(4) 0.4285(3) 0.0618(10) Uani 1 1 d . . . . .
H22 H 0.3709 0.9600 0.4024 0.074 Uiso 1 1 calc R . . . .
C11 C 0.6392(4) 0.9142(4) 0.1491(2) 0.0581(9) Uani 1 1 d . . . . .
C56 C 0.3752(4) 0.6314(4) 1.3157(2) 0.0668(11) Uani 1 1 d . . . . .
H56 H 0.3269 0.6545 1.3613 0.080 Uiso 1 1 calc R . . . .
C55 C 0.3557(4) 0.7141(4) 1.2498(2) 0.0629(10) Uani 1 1 d . . . . .
H55 H 0.2960 0.7925 1.2517 0.075 Uiso 1 1 calc R . . . .
C51 C 0.9356(4) 0.2673(4) 0.9886(2) 0.0595(9) Uani 1 1 d . . . . .
H51 H 0.9643 0.3076 1.0105 0.071 Uiso 1 1 calc R . . . .
C47 C 0.7682(4) 0.2444(4) 0.9627(3) 0.0662(11) Uani 1 1 d . . . . .
H47 H 0.6844 0.2685 0.9669 0.079 Uiso 1 1 calc R . . . .
C10 C 0.6066(4) 0.8212(4) 0.1820(2) 0.0612(10) Uani 1 1 d . . . . .
H10 H 0.5947 0.7782 0.1519 0.073 Uiso 1 1 calc R . . . .
C23 C 0.2769(4) 0.8690(4) 0.4660(3) 0.0657(11) Uani 1 1 d . . . . .
H23 H 0.2003 0.9342 0.4668 0.079 Uiso 1 1 calc R . . . .
C49 C 0.9743(5) 0.1145(4) 0.9184(3) 0.0725(12) Uani 1 1 d . . . . .
H49 H 1.0294 0.0515 0.8918 0.087 Uiso 1 1 calc R . . . .
C1 C 0.8829(4) 0.7443(4) 0.3264(3) 0.0782(14) Uani 1 1 d . . . . .
H1 H 0.8539 0.7070 0.3023 0.094 Uiso 1 1 calc R . . . .
C50 C 1.0164(4) 0.1725(4) 0.9508(3) 0.0709(12) Uani 1 1 d . . . . .
H50 H 1.1002 0.1478 0.9474 0.085 Uiso 1 1 calc R . . . .
C15 C 0.6557(5) 0.8801(4) 0.0233(3) 0.0699(11) Uani 1 1 d . . . . .
H15A H 0.5741 0.8845 0.0286 0.084 Uiso 1 1 calc R . . . .
H15B H 0.7122 0.7966 0.0352 0.084 Uiso 1 1 calc R . . . .
C5 C 0.8647(5) 0.8423(5) 0.4280(3) 0.0818(15) Uani 1 1 d . . . . .
H5 H 0.8227 0.8716 0.4733 0.098 Uiso 1 1 calc R . . . .
C48 C 0.8506(5) 0.1488(5) 0.9246(3) 0.0856(15) Uani 1 1 d . . . . .
H48 H 0.8222 0.1078 0.9032 0.103 Uiso 1 1 calc R . . . .
C16 C 0.6923(5) 0.9286(5) -0.0566(3) 0.0766(12) Uani 1 1 d . . . . .
H16A H 0.6375 1.0131 -0.0669 0.092 Uiso 1 1 calc R . . . .
H16B H 0.7746 0.9220 -0.0614 0.092 Uiso 1 1 calc R . . . .
C27 C 0.1771(6) 0.6360(6) 0.5537(4) 0.0966(18) Uani 1 1 d . . . . .
H27A H 0.1828 0.6094 0.5066 0.116 Uiso 0.546(11) 1 calc R . P A 1
H27B H 0.2483 0.5787 0.5775 0.116 Uiso 0.546(11) 1 calc R . P A 1
H27C H 0.0967 0.6495 0.5457 0.116 Uiso 0.454(11) 1 calc R . P A 2
H27D H 0.2353 0.5894 0.5149 0.116 Uiso 0.454(11) 1 calc R . P A 2
C31 C 0.0674(6) 0.5626(5) 0.8320(4) 0.0920(16) Uani 1 1 d . . . . .
H31A H -0.0192 0.5872 0.8326 0.110 Uiso 1 1 calc R . . . .
H31B H 0.0768 0.6314 0.8395 0.110 Uiso 1 1 calc R . . . .
C2 C 0.9937(6) 0.7533(5) 0.2962(4) 0.113(3) Uani 1 1 d . . . . .
H2 H 1.0377 0.7225 0.2516 0.135 Uiso 1 1 calc R . . . .
C3 C 1.0370(5) 0.8069(7) 0.3319(5) 0.126(3) Uani 1 1 d . . . . .
H3 H 1.1097 0.8134 0.3112 0.151 Uiso 1 1 calc R . . . .
C4 C 0.9746(6) 0.8508(7) 0.3975(4) 0.116(3) Uani 1 1 d . . . . .
H4 H 1.0050 0.8864 0.4220 0.139 Uiso 1 1 calc R . . . .
C18 C 0.7154(6) 0.9111(6) -0.1966(3) 0.0953(17) Uani 1 1 d . . . . .
H18A H 0.7058 0.8645 -0.2281 0.114 Uiso 1 1 calc R . . . .
H18B H 0.6555 0.9937 -0.2066 0.114 Uiso 1 1 calc R . . . .
C30 C 0.1329(7) 0.5286(5) 0.7568(4) 0.118(3) Uani 1 1 d D . . . .
H30A H 0.2196 0.4924 0.7608 0.142 Uiso 0.5 1 calc R . P B 1
H30B H 0.1149 0.4651 0.7493 0.142 Uiso 0.5 1 calc R . P B 1
H30C H 0.1446 0.4480 0.7546 0.142 Uiso 0.5 1 calc R . P C 2
H30D H 0.2131 0.5277 0.7502 0.142 Uiso 0.5 1 calc R . P C 2
C17 C 0.6883(7) 0.8628(6) -0.1130(3) 0.0967(17) Uani 1 1 d . . . . .
H17A H 0.6076 0.8641 -0.1046 0.116 Uiso 1 1 calc R . . . .
H17B H 0.7470 0.7795 -0.1038 0.116 Uiso 1 1 calc R . . . .
C19 C 0.8379(6) 0.9069(5) -0.2179(3) 0.0935(16) Uani 1 1 d . . . . .
H19A H 0.8981 0.8277 -0.2006 0.112 Uiso 1 1 calc R . . . .
H19B H 0.8435 0.9651 -0.1939 0.112 Uiso 1 1 calc R . . . .
C20 C 0.8661(6) 0.9356(6) -0.3058(3) 0.109(2) Uani 1 1 d . . . . .
H20A H 0.8493 0.8855 -0.3297 0.164 Uiso 1 1 calc GR . . . .
H20B H 0.9507 0.9204 -0.3197 0.164 Uiso 1 1 calc GR . . . .
H20C H 0.8155 1.0185 -0.3218 0.164 Uiso 1 1 calc GR . . . .
C32 C 0.1097(7) 0.4657(6) 0.8964(4) 0.116(2) Uani 1 1 d . . . . .
H32A H 0.1030 0.3962 0.8890 0.174 Uiso 1 1 calc GR . . . .
H32B H 0.0598 0.4933 0.9426 0.174 Uiso 1 1 calc GR . . . .
H32C H 0.1935 0.4453 0.8991 0.174 Uiso 1 1 calc GR . . . .
C28 C 0.1993(7) 0.5617(7) 0.6217(4) 0.059(2) Uani 0.546(11) 1 d . . P A 2
H28A H 0.2649 0.5632 0.6414 0.071 Uiso 0.546(11) 1 calc R . P A 2
H28B H 0.2195 0.4796 0.6169 0.071 Uiso 0.546(11) 1 calc R . P A 2
C28A C 0.0718(14) 0.6357(19) 0.6009(8) 0.119(6) Uani 0.454(11) 1 d . . P A 1
H28C H 0.0534 0.5725 0.5933 0.142 Uiso 0.454(11) 1 calc R . P A 1
H28D H 0.0015 0.7125 0.5937 0.142 Uiso 0.454(11) 1 calc R . P A 1
C41 C 0.569(2) 0.646(2) 0.8816(15) 0.038(3) Uani 0.5 1 d . . P D 1
H41 H 0.4969 0.6802 0.9139 0.046 Uiso 0.5 1 calc R . P D 1
C40 C 0.575(2) 0.685(2) 0.8023(17) 0.041(3) Uani 0.5 1 d . . P D 1
H40 H 0.5045 0.7447 0.7832 0.049 Uiso 0.5 1 calc R . P D 1
C44 C 0.7926(8) 0.5481(9) 0.7851(7) 0.0352(18) Uani 0.5 1 d . . P D 1
H44 H 0.8672 0.5177 0.7541 0.042 Uiso 0.5 1 calc R . P D 1
C43 C 0.7858(8) 0.5088(9) 0.8632(6) 0.0343(18) Uani 0.5 1 d . . P D 1
H43 H 0.8557 0.4526 0.8840 0.041 Uiso 0.5 1 calc R . P D 1
C29 C 0.1174(8) 0.6079(8) 0.6910(6) 0.057(2) Uani 0.5 1 d D . P A 1
H29A H 0.1971 0.6091 0.6773 0.069 Uiso 0.5 1 calc R . P A 1
H29B H 0.0641 0.6837 0.7100 0.069 Uiso 0.5 1 calc R . P A 1
C29A C 0.0522(17) 0.6294(18) 0.6812(8) 0.123(6) Uani 0.5 1 d . . P A 2
H29C H 0.0243 0.7139 0.6841 0.147 Uiso 0.5 1 calc R . P A 2
H29D H -0.0123 0.6134 0.6712 0.147 Uiso 0.5 1 calc R . P A 2
C44A C 0.7630(16) 0.5334(15) 0.7795(10) 0.099(5) Uani 0.5 1 d . U P D 2
H44A H 0.8255 0.4862 0.7458 0.119 Uiso 0.5 1 calc R . P D 2
C43A C 0.7608(17) 0.4898(16) 0.8551(10) 0.105(5) Uani 0.5 1 d . U P D 2
H43A H 0.8204 0.4142 0.8704 0.126 Uiso 0.5 1 calc R . P D 2
C40A C 0.5911(19) 0.6994(19) 0.8045(16) 0.052(5) Uani 0.5 1 d . U P D 2
H40A H 0.5303 0.7733 0.7880 0.062 Uiso 0.5 1 calc R . P D 2
C41A C 0.586(2) 0.659(2) 0.8776(17) 0.054(6) Uani 0.5 1 d . U P D 2
H41A H 0.5181 0.7045 0.9095 0.065 Uiso 0.5 1 calc R . P D 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 C11 1.372(5) . ?
O1 C15 1.407(6) . ?
O2 C24 1.378(5) . ?
O2 C27 1.418(6) . ?
N2 C65 1.396(4) . ?
N2 C45 1.391(4) . ?
N2 C46 1.433(4) . ?
N1 C45 1.322(5) . ?
N1 C52 1.374(4) . ?
C65 C52 1.375(5) . ?
C65 C64 1.439(5) . ?
C45 C42 1.464(5) . ?
C52 C53 1.428(5) . ?
C53 C58 1.417(5) . ?
C53 C54 1.396(5) . ?
C64 C59 1.422(5) . ?
C64 C63 1.400(5) . ?
C59 C58 1.466(5) . ?
C59 C60 1.407(5) . ?
C33 C6 1.500(5) . ?
C33 C38 1.390(5) . ?
C33 C34 1.388(5) . ?
C7 C6 1.346(6) . ?
C7 C21 1.497(5) . ?
C7 C8 1.493(5) . ?
C42 C41 1.38(2) . ?
C42 C43 1.414(11) . ?
C42 C43A 1.397(17) . ?
C42 C41A 1.37(3) . ?
C36 C39 1.474(5) . ?
C36 C35 1.389(5) . ?
C36 C37 1.393(5) . ?
C39 C40 1.40(3) . ?
C39 C44 1.458(10) . ?
C39 C44A 1.294(17) . ?
C39 C40A 1.37(3) . ?
C6 C14 1.500(5) . ?
C46 C51 1.378(6) . ?
C46 C47 1.355(6) . ?
C58 C57 1.405(5) . ?
C21 C26 1.385(5) . ?
C21 C22 1.381(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.369(5) . ?
C8 C13 1.396(5) . ?
C8 C9 1.386(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.374(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.383(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.378(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.368(6) . ?
C25 C26 1.390(6) . ?
C37 H37 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.368(6) . ?
C24 C23 1.377(6) . ?
C26 H26 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.374(5) . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(6) . ?
C57 H57 0.9300 . ?
C57 C56 1.386(6) . ?
C62 H62 0.9300 . ?
C62 C61 1.388(6) . ?
C14 C1 1.382(6) . ?
C14 C5 1.375(7) . ?
C61 H61 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.391(6) . ?
C11 C10 1.384(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.395(6) . ?
C55 H55 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.372(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(6) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.357(7) . ?
C49 C48 1.375(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(8) . ?
C50 H50 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(8) . ?
C48 H48 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.486(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28 1.381(9) . ?
C27 C28A 1.397(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.479(8) . ?
C31 C32 1.487(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(11) . ?
C4 H4 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.542(7) . ?
C18 C19 1.461(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 C29 1.373(11) . ?
C30 C29A 1.79(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.566(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29A 1.830(18) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29 1.775(18) . ?
C41 H41 0.9300 . ?
C41 C40 1.43(4) . ?
C40 H40 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.404(16) . ?
C43 H43 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C44A H44A 0.9300 . ?
C44A C43A 1.37(2) . ?
C43A H43A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.32(4) . ?
C41A H41A 0.9300 . ?

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
C11 O1 C15 118.3(3) . . ?
C24 O2 C27 118.8(4) . . ?
C65 N2 C46 127.6(3) . . ?
C45 N2 C65 106.4(3) . . ?
C45 N2 C46 125.5(3) . . ?
C45 N1 C52 105.5(3) . . ?
N2 C65 C64 131.8(3) . . ?
C52 C65 N2 105.1(3) . . ?
C52 C65 C64 123.1(3) . . ?
N2 C45 C42 126.1(3) . . ?
N1 C45 N2 111.5(3) . . ?
N1 C45 C42 122.4(3) . . ?
N1 C52 C65 111.5(3) . . ?
N1 C52 C53 126.5(3) . . ?
C65 C52 C53 122.0(3) . . ?
C58 C53 C52 117.6(3) . . ?
C54 C53 C52 121.4(3) . . ?
C54 C53 C58 120.9(3) . . ?
C59 C64 C65 115.8(3) . . ?
C63 C64 C65 125.1(3) . . ?
C63 C64 C59 119.1(3) . . ?
C64 C59 C58 121.5(3) . . ?
C60 C59 C64 117.8(4) . . ?
C60 C59 C58 120.6(3) . . ?
C38 C33 C6 120.5(3) . . ?
C34 C33 C6 122.3(3) . . ?
C34 C33 C38 117.1(3) . . ?
C6 C7 C21 120.7(3) . . ?
C6 C7 C8 122.8(3) . . ?
C8 C7 C21 116.4(3) . . ?
C41 C42 C45 116.0(11) . . ?
C41 C42 C43 121.5(12) . . ?
C43 C42 C45 122.3(5) . . ?
C43A C42 C45 127.4(7) . . ?
C41A C42 C45 121.0(12) . . ?
C41A C42 C43A 111.3(14) . . ?
C35 C36 C39 121.9(3) . . ?
C35 C36 C37 116.5(3) . . ?
C37 C36 C39 121.6(3) . . ?
C40 C39 C36 121.5(12) . . ?
C40 C39 C44 117.4(12) . . ?
C44 C39 C36 121.1(5) . . ?
C44A C39 C36 121.0(9) . . ?
C44A C39 C40A 115.2(13) . . ?
C40A C39 C36 123.6(11) . . ?
C33 C6 C14 113.4(3) . . ?
C7 C6 C33 122.4(3) . . ?
C7 C6 C14 124.3(3) . . ?
C51 C46 N2 120.6(3) . . ?
C47 C46 N2 118.3(3) . . ?
C47 C46 C51 121.0(4) . . ?
C53 C58 C59 120.0(3) . . ?
C57 C58 C53 117.2(4) . . ?
C57 C58 C59 122.8(3) . . ?
C26 C21 C7 122.1(3) . . ?
C22 C21 C7 121.1(3) . . ?
C22 C21 C26 116.8(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C13 C8 C7 123.0(4) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 C13 116.8(3) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 C64 121.4(4) . . ?
C62 C63 H63 119.3 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.7(4) . . ?
C61 C60 H60 119.2 . . ?
C25 C24 O2 124.8(3) . . ?
C25 C24 C23 118.6(4) . . ?
C23 C24 O2 116.6(4) . . ?
C21 C26 C25 121.9(4) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C58 C57 H57 119.4 . . ?
C56 C57 C58 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
C1 C14 C6 122.7(4) . . ?
C5 C14 C6 118.3(4) . . ?
C5 C14 C1 118.9(4) . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
O1 C11 C12 115.9(3) . . ?
O1 C11 C10 124.9(4) . . ?
C12 C11 C10 119.2(4) . . ?
C57 C56 H56 119.9 . . ?
C57 C56 C55 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C54 C55 C56 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C46 C51 H51 120.3 . . ?
C50 C51 C46 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(4) . . ?
C48 C47 H47 120.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C14 C1 H1 120.3 . . ?
C14 C1 C2 119.4(6) . . ?
C2 C1 H1 120.3 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
O1 C15 H15A 110.0 . . ?
O1 C15 H15B 110.0 . . ?
O1 C15 C16 108.3(4) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C14 C5 H5 119.4 . . ?
C14 C5 C4 121.1(6) . . ?
C4 C5 H5 119.4 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(4) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
O2 C27 H27A 108.8 . . ?
O2 C27 H27B 108.8 . . ?
O2 C27 H27C 106.3 . . ?
O2 C27 H27D 106.3 . . ?
H27A C27 H27B 107.7 . . ?
H27C C27 H27D 106.4 . . ?
C28 C27 O2 124.1(6) . . ?
C28 C27 H27C 106.3 . . ?
C28 C27 H27D 106.3 . . ?
C28A C27 O2 113.6(10) . . ?
C28A C27 H27A 108.8 . . ?
C28A C27 H27B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.7(6) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C19 C18 C17 113.8(5) . . ?
C31 C30 H30A 106.3 . . ?
C31 C30 H30B 106.3 . . ?
C31 C30 H30C 109.1 . . ?
C31 C30 H30D 109.1 . . ?
C31 C30 C29A 112.6(7) . . ?
H30A C30 H30B 106.4 . . ?
H30C C30 H30D 107.8 . . ?
C29 C30 C31 124.0(7) . . ?
C29 C30 H30A 106.3 . . ?
C29 C30 H30B 106.3 . . ?
C29A C30 H30C 109.1 . . ?
C29A C30 H30D 109.1 . . ?
C16 C17 C18 115.9(5) . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C18 C19 C20 110.3(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C27 C28 C29A 101.8(8) . . ?
H28A C28 H28B 109.3 . . ?
C29A C28 H28A 111.4 . . ?
C29A C28 H28B 111.4 . . ?
C27 C28A H28C 111.6 . . ?
C27 C28A H28D 111.6 . . ?
C27 C28A C29 100.7(9) . . ?
H28C C28A H28D 109.4 . . ?
C29 C28A H28C 111.6 . . ?
C29 C28A H28D 111.6 . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C40 119(2) . . ?
C40 C41 H41 120.3 . . ?
C39 C40 C41 121.6(19) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.4(8) . . ?
C43 C44 H44 119.8 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(8) . . ?
C44 C43 H43 120.3 . . ?
C30 C29 C28A 142.1(9) . . ?
C30 C29 H29A 101.4 . . ?
C30 C29 H29B 101.4 . . ?
C28A C29 H29A 101.4 . . ?
C28A C29 H29B 101.4 . . ?
H29A C29 H29B 104.6 . . ?
C30 C29A C28 84.5(9) . . ?
C30 C29A H29C 114.6 . . ?
C30 C29A H29D 114.6 . . ?
C28 C29A H29C 114.6 . . ?
C28 C29A H29D 114.6 . . ?
H29C C29A H29D 111.7 . . ?
C39 C44A H44A 118.1 . . ?
C39 C44A C43A 123.8(15) . . ?
C43A C44A H44A 118.1 . . ?
C42 C43A H43A 118.9 . . ?
C44A C43A C42 122.1(14) . . ?
C44A C43A H43A 118.9 . . ?
C39 C40A H40A 118.9 . . ?
C41A C40A C39 122.3(19) . . ?
C41A C40A H40A 118.9 . . ?
C42 C41A H41A 117.5 . . ?
C40A C41A C42 125(2) . . ?
C40A C41A H41A 117.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.492
_oxdiff_exptl_absorpt_empirical_full_min 0.467
