# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mr_rs_confuse_autored
_database_code_depnum_ccdc_archive 'CCDC 2078340'
loop_
_audit_author_name
_audit_author_address
'Kamakshya Nath Panda'
;Indian Institute of Technolohy Bombay
India
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'5(C H Cl3), C Cl3, C48 H38 N2 O2, C48 H37 N2 O2'
_chemical_formula_sum            'C102 H80 Cl18 N4 O4'
_chemical_formula_weight         2063.80
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5432(7)
_cell_length_b                   14.2515(8)
_cell_length_c                   14.5415(8)
_cell_angle_alpha                110.146(5)
_cell_angle_beta                 93.841(4)
_cell_angle_gamma                100.900(5)
_cell_volume                     2371.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      22.1040
_cell_measurement_theta_min      1.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            106960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.507
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   1.00    5.00  15.81  -9.84 -59.25    --   360
  2  ω    -68.01 -13.01   1.00    5.00    --   -9.80 114.90 -66.33   55
  3  ω    -51.51  20.49   1.00    5.00    --   -9.90  86.28 138.44   72
  4  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25  92.08  116
  5  ω    -49.57  23.43   1.00    5.00    --   -9.90  82.75-132.28   73
  6  ω    -47.38  27.62   1.00    5.00    --   -9.90  78.67  45.97   75
  7  ω   -100.81  15.19   1.00    5.00    --   -9.84 -59.25-123.92  116
  8  φ   -349.73  10.27   1.00    5.00   6.61  -9.84 -31.50    --   360
  9  φ    -10.27 349.73   1.00    5.00  81.02  -9.84  31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116143000
_diffrn_orient_matrix_UB_12      -0.0395947000
_diffrn_orient_matrix_UB_13      -0.0474593000
_diffrn_orient_matrix_UB_21      -0.0081620000
_diffrn_orient_matrix_UB_22      -0.0373365000
_diffrn_orient_matrix_UB_23      0.0224095000
_diffrn_orient_matrix_UB_31      -0.0564301000
_diffrn_orient_matrix_UB_32      0.0008369000
_diffrn_orient_matrix_UB_33      -0.0012318000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11076
_reflns_number_total             16654
_reflns_odcompleteness_completeness 90.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.76
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 4176 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         16654
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.045
_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)+(0.1289P)²+4.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2464
_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. Uiso/Uaniso restraints and constraints
Uanis(C3AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C3AA(H3AA), C03I(H03I), C03C(H03C), C036(H036), C02Q(H02Q)
3.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C16(H16), C17(H17), C21(H21),
 C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36),
  C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47),
 C53(H53), C54(H54), C55(H55), C59(H59), C69(H69), C70(H70), C71(H71), C72(H72),
  C77(H77), C78(H78), C80(H80), C81(H81), C84(H84), C85(H85), C87(H87),
 C88(H88), C91(H91), C92(H92), C94(H94), C95(H95)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C48(H48A,H48B,H48C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C82(H82A,
 H82B,H82C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl Cl -0.6837(7) -0.0132(7) 0.6985(9) 0.167(4) Uani 1 1 d . . . . .
Cl0A Cl -0.7869(5) -0.1225(5) 0.9524(4) 0.0790(18) Uani 1 1 d . . . . .
Cl0C Cl -0.6586(5) -0.1897(6) 0.7985(5) 0.108(3) Uani 1 1 d . . . . .
Cl3 Cl -0.7309(5) 0.1665(5) 0.6823(5) 0.0957(17) Uani 1 1 d . . . . .
Cl5 Cl -0.6240(6) 0.0333(7) 0.5319(5) 0.126(3) Uani 1 1 d . . . . .
Cl06 Cl -0.5583(5) -0.0272(4) 0.9822(5) 0.092(2) Uani 1 1 d . . . . .
C3AA C -0.7082(16) 0.025(2) 0.6084(16) 0.116(7) Uani 1 1 d . U . . .
H3AA H -0.780185 -0.018518 0.568947 0.139 Uiso 1 1 calc R . . . .
C03I C -0.6558(15) -0.1407(12) 0.9284(13) 0.055(5) Uani 1 1 d . . . . .
H03I H -0.637667 -0.192082 0.955906 0.066 Uiso 1 1 calc R . . . .
Cl0B Cl -0.4517(5) 0.0340(4) 1.3221(6) 0.097(2) Uani 1 1 d . . . . .
Cl07 Cl -0.3553(5) 0.1991(4) 1.5038(4) 0.0767(16) Uani 1 1 d . . . . .
Cl08 Cl -0.2229(5) 0.1305(5) 1.3509(4) 0.0797(18) Uani 1 1 d . . . . .
C03C C -0.3494(15) 0.1391(16) 1.3791(16) 0.087(8) Uani 1 1 d . . . . .
H03C H -0.367717 0.189188 1.349927 0.104 Uiso 1 1 calc R . . . .
Cl1 Cl -0.3031(12) -0.1719(7) 0.6248(6) 0.244(8) Uani 1 1 d . . . . .
Cl2 Cl -0.3954(8) -0.0414(8) 0.7616(8) 0.149(4) Uani 1 1 d . . . . .
Cl4 Cl -0.3274(6) 0.0136(6) 0.5978(5) 0.110(2) Uani 1 1 d . . . . .
C2AA C -0.355(3) -0.0721(16) 0.6560(17) 0.165(15) Uani 1 1 d . . . . .
Cl01 Cl 0.3403(4) 0.7258(4) 1.5198(4) 0.0550(12) Uani 1 1 d . . . . .
Cl02 Cl 0.4489(4) 0.5765(4) 1.3964(3) 0.0548(12) Uani 1 1 d . . . . .
Cl05 Cl 0.4792(4) 0.7791(5) 1.3876(4) 0.0718(17) Uani 1 1 d . . . . .
C036 C 0.3900(13) 0.6784(14) 1.4048(12) 0.041(4) Uani 1 1 d . . . . .
H036 H 0.325735 0.653176 1.351169 0.049 Uiso 1 1 calc R . . . .
Cl03 Cl -0.4570(4) 0.4293(4) 0.9080(4) 0.0578(13) Uani 1 1 d . . . . .
Cl04 Cl -0.4879(5) 0.2248(5) 0.9139(4) 0.0716(16) Uani 1 1 d . . . . .
Cl09 Cl -0.3474(4) 0.2799(4) 0.7841(3) 0.0510(12) Uani 1 1 d . . . . .
C02Q C -0.3922(14) 0.3242(14) 0.8999(13) 0.044(4) Uani 1 1 d . . . . .
H02Q H -0.328086 0.348089 0.953541 0.053 Uiso 1 1 calc R . . . .
O1 O -0.3625(8) 0.5231(9) 1.6217(8) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.6528(8) 0.7829(8) 0.9378(8) 0.038(3) Uani 1 1 d . . . . .
N1 N 0.1246(9) 0.6331(8) 1.3276(8) 0.022(3) Uani 1 1 d . . . . .
N2 N 0.1939(9) 0.7769(8) 1.2726(8) 0.022(3) Uani 1 1 d . . . . .
C1 C 0.1837(12) 0.2467(10) 1.0804(11) 0.024(3) Uani 1 1 d . . . . .
C2 C 0.1326(11) 0.2144(10) 1.1421(11) 0.024(3) Uani 1 1 d . . . . .
C3 C 0.1017(12) 0.2844(11) 1.2303(11) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.1803(12) 0.3698(10) 1.2964(11) 0.026(3) Uani 1 1 d . . . . .
H4 H 0.256319 0.371117 1.296226 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1461(11) 0.4527(11) 1.3624(11) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.200008 0.510944 1.404354 0.032 Uiso 1 1 calc R . . . .
C6 C -0.0085(12) 0.2802(11) 1.2460(10) 0.026(3) Uani 1 1 d . . . . .
H6 H -0.062748 0.219945 1.208927 0.031 Uiso 1 1 calc R . . . .
C7 C -0.0399(11) 0.3626(11) 1.3147(11) 0.026(3) Uani 1 1 d . . . . .
H7 H -0.114298 0.358197 1.325212 0.031 Uiso 1 1 calc R . . . .
C8 C 0.0406(12) 0.4523(10) 1.3680(10) 0.023(3) Uani 1 1 d . . . . .
C9 C 0.0031(12) 0.5517(11) 1.4189(11) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.0500(12) 0.6361(10) 1.4006(10) 0.023(3) Uani 1 1 d . . . . .
C11 C 0.0236(11) 0.7383(11) 1.4402(11) 0.026(3) Uani 1 1 d . . . . .
H11 H -0.022287 0.760522 1.488933 0.031 Uiso 1 1 calc R . . . .
C12 C 0.0800(10) 0.7936(9) 1.3911(10) 0.022(3) Uani 1 1 d . . . . .
C13 C 0.1374(12) 0.7264(10) 1.3267(11) 0.024(3) Uani 1 1 d . . . . .
C14 C 0.1060(11) 0.8939(10) 1.3775(10) 0.026(3) Uani 1 1 d . . . . .
C15 C 0.1752(12) 0.8795(10) 1.3083(11) 0.024(3) Uani 1 1 d . . . . .
C16 C 0.2430(11) 0.9338(11) 1.2586(11) 0.025(3) Uani 1 1 d . . . . .
H16 H 0.249271 1.003817 1.266885 0.030 Uiso 1 1 calc R . . . .
C17 C 0.2974(11) 0.8679(11) 1.1971(11) 0.026(3) Uani 1 1 d . . . . .
H17 H 0.347724 0.886310 1.156805 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2677(10) 0.7671(10) 1.2022(11) 0.023(3) Uani 1 1 d . . . . .
C19 C 0.3093(11) 0.6841(10) 1.1478(10) 0.023(3) Uani 1 1 d . . . . .
C20 C 0.2731(10) 0.5755(10) 1.1342(10) 0.020(3) Uani 1 1 d . . . . .
C21 C 0.3503(11) 0.5125(12) 1.1214(11) 0.031(4) Uani 1 1 d . . . . .
H21 H 0.425574 0.543095 1.125594 0.038 Uiso 1 1 calc R . . . .
C22 C 0.3210(13) 0.4108(11) 1.1034(10) 0.031(4) Uani 1 1 d . . . . .
H22 H 0.376483 0.372791 1.096346 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1632(11) 0.5227(10) 1.1241(10) 0.024(3) Uani 1 1 d . . . . .
H23 H 0.107011 0.560025 1.131440 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1352(11) 0.4194(11) 1.1041(11) 0.025(3) Uani 1 1 d . . . . .
H24 H 0.059914 0.386838 1.096192 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2134(12) 0.3603(10) 1.0949(11) 0.027(3) Uani 1 1 d . . . . .
C26 C 0.2214(13) 0.1795(12) 0.9893(12) 0.037(4) Uani 1 1 d . . . . .
H26A H 0.299060 0.180446 1.004281 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.211912 0.205466 0.935761 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.177833 0.109092 0.968839 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.0953(14) 0.1022(11) 1.1296(13) 0.040(4) Uani 1 1 d . . . . .
H27A H 0.150910 0.083265 1.166087 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.085384 0.059192 1.059272 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.025653 0.091907 1.155530 0.060 Uiso 1 1 calc GR . . . .
C28 C -0.0902(11) 0.5453(11) 1.4731(10) 0.025(3) Uani 1 1 d . . . . .
C29 C -0.1794(11) 0.5917(11) 1.4611(10) 0.024(3) Uani 1 1 d . . . . .
H29 H -0.177596 0.628285 1.417347 0.029 Uiso 1 1 calc R . . . .
C30 C -0.2693(11) 0.5841(10) 1.5127(10) 0.025(3) Uani 1 1 d . . . . .
H30 H -0.327423 0.616286 1.505419 0.029 Uiso 1 1 calc R . . . .
C31 C -0.2712(11) 0.5275(11) 1.5756(10) 0.024(3) Uani 1 1 d . . . . .
C32 C -0.1872(13) 0.4811(12) 1.5841(12) 0.034(4) Uani 1 1 d . . . . .
H32 H -0.188652 0.443076 1.626449 0.041 Uiso 1 1 calc R . . . .
C33 C -0.1007(12) 0.4889(11) 1.5320(10) 0.029(3) Uani 1 1 d . . . . .
H33 H -0.045417 0.453052 1.537412 0.035 Uiso 1 1 calc R . . . .
C34 C -0.3783(14) 0.4577(13) 1.6746(13) 0.042(4) Uani 1 1 d . . . . .
H34A H -0.383652 0.386962 1.629920 0.064 Uiso 1 1 calc GR . . . .
H34B H -0.446196 0.462293 1.703888 0.064 Uiso 1 1 calc GR . . . .
H34C H -0.316197 0.477835 1.727335 0.064 Uiso 1 1 calc GR . . . .
C35 C 0.0671(12) 0.9848(11) 1.4297(11) 0.026(3) Uani 1 1 d . . . . .
C36 C 0.0077(12) 0.9880(11) 1.5054(12) 0.035(4) Uani 1 1 d . . . . .
H36 H -0.009942 0.928695 1.522256 0.042 Uiso 1 1 calc R . . . .
C37 C -0.0290(14) 1.0776(12) 1.5603(14) 0.046(5) Uani 1 1 d . . . . .
H37 H -0.069290 1.077879 1.613332 0.055 Uiso 1 1 calc R . . . .
C38 C -0.0050(13) 1.1637(12) 1.5352(12) 0.037(4) Uani 1 1 d . . . . .
C39 C 0.0550(15) 1.1615(12) 1.4568(14) 0.044(5) Uani 1 1 d . . . . .
H39 H 0.069792 1.219749 1.437964 0.053 Uiso 1 1 calc R . . . .
C40 C 0.0937(13) 1.0740(12) 1.4058(12) 0.035(4) Uani 1 1 d . . . . .
H40 H 0.137595 1.074720 1.355167 0.043 Uiso 1 1 calc R . . . .
C41 C -0.0421(15) 1.2599(12) 1.5925(13) 0.047(5) Uani 1 1 d . . . . .
H41A H -0.108424 1.241178 1.620262 0.071 Uiso 1 1 calc GR . . . .
H41B H -0.058103 1.295375 1.548042 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.016118 1.305282 1.646295 0.071 Uiso 1 1 calc GR . . . .
C42 C 0.3994(11) 0.7048(10) 1.0889(11) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.4964(12) 0.7833(10) 1.1383(11) 0.029(4) Uani 1 1 d . . . . .
H43 H 0.503793 0.820212 1.207450 0.035 Uiso 1 1 calc R . . . .
C44 C 0.5791(12) 0.8052(11) 1.0856(12) 0.031(4) Uani 1 1 d . . . . .
H44 H 0.643343 0.856885 1.118698 0.038 Uiso 1 1 calc R . . . .
C45 C 0.5684(13) 0.7528(12) 0.9861(13) 0.036(4) Uani 1 1 d . . . . .
C46 C 0.4763(13) 0.6748(11) 0.9381(12) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.470243 0.637778 0.868987 0.043 Uiso 1 1 calc R . . . .
C47 C 0.3923(11) 0.6501(11) 0.9901(11) 0.030(4) Uani 1 1 d . . . . .
H47 H 0.330522 0.595465 0.956781 0.036 Uiso 1 1 calc R . . . .
C48 C 0.6489(15) 0.7272(17) 0.8399(13) 0.059(5) Uani 1 1 d . . . . .
H48A H 0.586531 0.735952 0.801791 0.088 Uiso 1 1 calc GR . . . .
H48B H 0.640286 0.654521 0.830205 0.088 Uiso 1 1 calc GR . . . .
H48C H 0.717060 0.751152 0.817239 0.088 Uiso 1 1 calc GR . . . .
O3 O 0.3557(8) 0.4825(8) 0.6849(8) 0.034(3) Uani 1 1 d . . . . .
O4 O -0.6588(9) 0.2233(8) 1.3656(8) 0.040(3) Uani 1 1 d . . . . .
N3 N -0.1299(9) 0.3720(9) 0.9750(8) 0.023(3) Uani 1 1 d . . . . .
N4 N -0.2028(9) 0.2294(9) 1.0331(9) 0.027(3) Uani 1 1 d . . . . .
C49 C -0.1934(12) 0.7558(11) 1.2253(11) 0.027(3) Uani 1 1 d . . . . .
C50 C -0.1352(11) 0.7951(11) 1.1624(11) 0.026(3) Uani 1 1 d . . . . .
C51 C -0.1047(11) 0.7169(9) 1.0702(10) 0.020(3) Uani 1 1 d . . . . .
C52 C 0.0028(11) 0.7231(10) 1.0562(11) 0.024(3) Uani 1 1 d . . . . .
H52A H 0.025786 0.782630 1.035908 0.029 Uiso 1 1 calc R . . . .
H52B H 0.046197 0.739706 1.121472 0.029 Uiso 1 1 calc R . . . .
C53 C 0.0336(11) 0.6424(11) 0.9910(10) 0.026(3) Uani 1 1 d . . . . .
H53 H 0.108695 0.648078 0.982550 0.031 Uiso 1 1 calc R . . . .
C54 C -0.1857(11) 0.6370(11) 1.0051(10) 0.024(3) Uani 1 1 d . . . . .
H54 H -0.260631 0.639889 1.006863 0.028 Uiso 1 1 calc R . . . .
C55 C -0.1583(11) 0.5534(10) 0.9379(9) 0.021(3) Uani 1 1 d . . . . .
H55 H -0.214002 0.498400 0.893688 0.025 Uiso 1 1 calc R . . . .
C56 C -0.0433(10) 0.5497(11) 0.9350(10) 0.024(3) Uani 1 1 d . . . . .
C57 C -0.0092(10) 0.4566(9) 0.8905(9) 0.017(3) Uani 1 1 d . . . . .
C58 C -0.0548(11) 0.3672(11) 0.9048(10) 0.023(3) Uani 1 1 d . . . . .
C59 C -0.0334(12) 0.2656(10) 0.8644(10) 0.025(3) Uani 1 1 d . . . . .
H59 H 0.010138 0.242599 0.813776 0.030 Uiso 1 1 calc R . . . .
C60 C -0.0882(11) 0.2087(11) 0.9134(10) 0.023(3) Uani 1 1 d . . . . .
C61 C -0.1436(10) 0.2829(10) 0.9811(10) 0.021(3) Uani 1 1 d . . . . .
C62 C -0.1167(11) 0.1142(10) 0.9249(10) 0.024(3) Uani 1 1 d . . . . .
C63 C -0.1888(12) 0.1272(11) 0.9962(11) 0.025(3) Uani 1 1 d . . . . .
C64 C -0.2532(12) 0.0715(11) 1.0452(11) 0.029(3) Uani 1 1 d . . . . .
C65 C -0.3026(12) 0.1383(12) 1.1082(11) 0.028(3) Uiso 1 1 d . . . . .
C66 C -0.2776(11) 0.2394(11) 1.1029(11) 0.024(3) Uiso 1 1 d . . . . .
C67 C -0.3154(11) 0.3206(10) 1.1571(10) 0.023(3) Uani 1 1 d . . . . .
C68 C -0.2788(12) 0.4318(10) 1.1695(11) 0.028(3) Uani 1 1 d . . . . .
C69 C -0.1706(10) 0.4801(10) 1.1790(10) 0.020(3) Uani 1 1 d . . . . .
H69 H -0.115468 0.441702 1.172861 0.024 Uiso 1 1 calc R . . . .
C70 C -0.1409(11) 0.5864(10) 1.1977(10) 0.022(3) Uani 1 1 d . . . . .
H70 H -0.065661 0.618684 1.204910 0.026 Uiso 1 1 calc R . . . .
C71 C -0.3597(12) 0.4901(11) 1.1829(11) 0.030(4) Uani 1 1 d . . . . .
H71 H -0.433953 0.457607 1.180263 0.036 Uiso 1 1 calc R . . . .
C72 C -0.3315(10) 0.5962(10) 1.2003(11) 0.026(3) Uani 1 1 d . . . . .
H72 H -0.386600 0.634705 1.208210 0.032 Uiso 1 1 calc R . . . .
C73 C -0.2196(11) 0.6451(10) 1.2059(10) 0.022(3) Uani 1 1 d . . . . .
C74 C -0.2278(12) 0.8253(10) 1.3170(11) 0.032(4) Uani 1 1 d . . . . .
H74A H -0.307242 0.804380 1.314937 0.048 Uiso 1 1 calc GR . . . .
H74B H -0.208650 0.896279 1.319839 0.048 Uiso 1 1 calc GR . . . .
H74C H -0.189845 0.820405 1.375715 0.048 Uiso 1 1 calc GR . . . .
C75 C -0.0994(11) 0.9064(10) 1.1793(10) 0.026(3) Uani 1 1 d . . . . .
H75A H -0.133572 0.946277 1.233644 0.039 Uiso 1 1 calc GR . . . .
H75B H -0.121628 0.917949 1.118918 0.039 Uiso 1 1 calc GR . . . .
H75C H -0.019379 0.927961 1.196397 0.039 Uiso 1 1 calc GR . . . .
C76 C 0.0862(11) 0.4592(10) 0.8337(10) 0.023(3) Uani 1 1 d . . . . .
C77 C 0.1715(12) 0.4131(10) 0.8417(11) 0.028(3) Uani 1 1 d . . . . .
H77 H 0.170714 0.375523 0.884552 0.033 Uiso 1 1 calc R . . . .
C78 C 0.2555(12) 0.4198(11) 0.7906(11) 0.029(4) Uani 1 1 d . . . . .
H78 H 0.311684 0.385095 0.796509 0.035 Uiso 1 1 calc R . . . .
C79 C 0.2631(12) 0.4758(12) 0.7293(11) 0.031(4) Uani 1 1 d . . . . .
C80 C 0.1779(11) 0.5241(10) 0.7169(10) 0.024(3) Uani 1 1 d . . . . .
H80 H 0.181355 0.562054 0.674314 0.029 Uiso 1 1 calc R . . . .
C81 C 0.0886(11) 0.5154(10) 0.7678(11) 0.024(3) Uani 1 1 d . . . . .
H81 H 0.029687 0.546212 0.759264 0.028 Uiso 1 1 calc R . . . .
C82 C 0.3655(13) 0.5451(13) 0.6221(13) 0.043(4) Uani 1 1 d . . . . .
H82A H 0.310666 0.511398 0.562640 0.065 Uiso 1 1 calc GR . . . .
H82B H 0.439111 0.552488 0.602784 0.065 Uiso 1 1 calc GR . . . .
H82C H 0.353225 0.613109 0.659137 0.065 Uiso 1 1 calc GR . . . .
C83 C -0.0797(12) 0.0185(11) 0.8722(11) 0.025(3) Uani 1 1 d . . . . .
C84 C -0.0190(13) 0.0130(12) 0.7929(11) 0.035(4) Uani 1 1 d . . . . .
H84 H -0.004597 0.069733 0.771883 0.043 Uiso 1 1 calc R . . . .
C85 C 0.0187(13) -0.0705(11) 0.7467(11) 0.033(4) Uani 1 1 d . . . . .
H85 H 0.062287 -0.069084 0.695995 0.040 Uiso 1 1 calc R . . . .
C86 C -0.0021(13) -0.1578(11) 0.7687(11) 0.031(4) Uani 1 1 d . . . . .
C87 C -0.0610(12) -0.1530(11) 0.8471(11) 0.029(3) Uani 1 1 d . . . . .
H87 H -0.077366 -0.211388 0.865562 0.035 Uiso 1 1 calc R . . . .
C88 C -0.0959(12) -0.0679(10) 0.8983(12) 0.030(4) Uani 1 1 d . . . . .
H88 H -0.132490 -0.067166 0.953609 0.036 Uiso 1 1 calc R . . . .
C89 C 0.0346(14) -0.2519(12) 0.7137(11) 0.040(4) Uani 1 1 d . . . . .
H89A H 0.088869 -0.263858 0.757625 0.060 Uiso 1 1 calc GR . . . .
H89B H 0.067838 -0.243418 0.657119 0.060 Uiso 1 1 calc GR . . . .
H89C H -0.028475 -0.310631 0.690009 0.060 Uiso 1 1 calc GR . . . .
C90 C -0.4095(12) 0.2966(10) 1.2094(10) 0.026(3) Uani 1 1 d . . . . .
C91 C -0.4032(13) 0.3529(11) 1.3131(10) 0.030(4) Uani 1 1 d . . . . .
H91 H -0.340084 0.406313 1.345363 0.036 Uiso 1 1 calc R . . . .
C92 C -0.4837(12) 0.3339(12) 1.3688(12) 0.034(4) Uani 1 1 d . . . . .
H92 H -0.476455 0.373588 1.437404 0.041 Uiso 1 1 calc R . . . .
C93 C -0.5757(11) 0.2551(10) 1.3220(11) 0.024(3) Uani 1 1 d . . . . .
C94 C -0.5849(12) 0.2005(12) 1.2178(12) 0.032(4) Uani 1 1 d . . . . .
H94 H -0.648125 0.147906 1.184018 0.039 Uiso 1 1 calc R . . . .
C95 C -0.5023(11) 0.2241(11) 1.1667(12) 0.030(4) Uani 1 1 d . . . . .
H95 H -0.511107 0.187366 1.097326 0.035 Uiso 1 1 calc R . . . .
C96 C -0.6484(16) 0.2778(15) 1.4750(13) 0.058(5) Uani 1 1 d . . . . .
H96A H -0.656318 0.348345 1.489116 0.087 Uiso 1 1 calc GR . . . .
H96B H -0.576227 0.278915 1.506152 0.087 Uiso 1 1 calc GR . . . .
H96C H -0.705841 0.241943 1.501340 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl C3AA 1.61(2) . ?
Cl0A C03I 1.752(19) . ?
Cl0C C03I 1.769(19) . ?
Cl3 C3AA 2.02(3) . ?
Cl5 C3AA 1.60(2) . ?
Cl06 C03I 1.725(19) . ?
Cl0B C03C 1.689(18) . ?
Cl07 C03C 1.73(2) . ?
Cl08 C03C 1.681(19) . ?
Cl1 C2AA 1.61(2) . ?
Cl2 C2AA 1.590(19) . ?
Cl4 C2AA 1.71(2) . ?
Cl01 C036 1.777(17) . ?
Cl02 C036 1.724(19) . ?
Cl05 C036 1.747(17) . ?
Cl03 C02Q 1.809(18) . ?
Cl04 C02Q 1.754(19) . ?
Cl09 C02Q 1.755(18) . ?
O1 C31 1.367(17) . ?
O1 C34 1.395(18) . ?
O2 C45 1.391(19) . ?
O2 C48 1.36(2) . ?
N1 C10 1.457(18) . ?
N1 C13 1.314(18) . ?
N2 C13 1.382(19) . ?
N2 C15 1.444(18) . ?
N2 C18 1.415(18) . ?
C1 C2 1.30(2) . ?
C1 C25 1.527(19) . ?
C1 C26 1.51(2) . ?
C2 C3 1.456(19) . ?
C2 C27 1.52(2) . ?
C3 C4 1.41(2) . ?
C3 C6 1.41(2) . ?
C4 C5 1.40(2) . ?
C5 C8 1.331(19) . ?
C6 C7 1.397(19) . ?
C7 C8 1.41(2) . ?
C8 C9 1.535(19) . ?
C9 C10 1.35(2) . ?
C9 C28 1.46(2) . ?
C10 C11 1.479(19) . ?
C11 C12 1.37(2) . ?
C12 C13 1.430(19) . ?
C12 C14 1.489(19) . ?
C14 C15 1.36(2) . ?
C14 C35 1.450(19) . ?
C15 C16 1.44(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.443(19) . ?
C18 C19 1.393(19) . ?
C19 C20 1.468(19) . ?
C19 C42 1.51(2) . ?
C20 C21 1.420(19) . ?
C20 C23 1.411(18) . ?
C21 C22 1.35(2) . ?
C22 C25 1.38(2) . ?
C23 C24 1.368(19) . ?
C24 C25 1.394(19) . ?
C28 C29 1.433(19) . ?
C28 C33 1.36(2) . ?
C29 C30 1.404(19) . ?
C30 C31 1.41(2) . ?
C31 C32 1.366(19) . ?
C32 C33 1.37(2) . ?
C35 C36 1.36(2) . ?
C35 C40 1.42(2) . ?
C36 C37 1.43(2) . ?
C37 C38 1.38(2) . ?
C38 C39 1.40(3) . ?
C38 C41 1.52(2) . ?
C39 C40 1.41(2) . ?
C42 C43 1.436(19) . ?
C42 C47 1.37(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.39(2) . ?
C46 C47 1.40(2) . ?
O3 C79 1.370(17) . ?
O3 C82 1.476(19) . ?
O4 C93 1.342(17) . ?
O4 C96 1.49(2) . ?
N3 C58 1.428(17) . ?
N3 C61 1.284(18) . ?
N4 C61 1.401(18) . ?
N4 C63 1.418(19) . ?
N4 C66 1.417(19) . ?
C49 C50 1.40(2) . ?
C49 C73 1.47(2) . ?
C49 C74 1.51(2) . ?
C50 C51 1.545(18) . ?
C50 C75 1.49(2) . ?
C51 C52 1.368(18) . ?
C51 C54 1.385(19) . ?
C52 C53 1.356(19) . ?
C53 C56 1.417(19) . ?
C54 C55 1.375(18) . ?
C55 C56 1.456(18) . ?
C56 C57 1.422(18) . ?
C57 C58 1.385(19) . ?
C57 C76 1.500(18) . ?
C58 C59 1.448(19) . ?
C59 C60 1.374(19) . ?
C60 C61 1.491(18) . ?
C60 C62 1.397(19) . ?
C62 C63 1.41(2) . ?
C62 C83 1.494(18) . ?
C63 C64 1.42(2) . ?
C64 C65 1.35(2) . ?
C65 C66 1.44(2) . ?
C66 C67 1.347(19) . ?
C67 C68 1.507(19) . ?
C67 C90 1.494(18) . ?
C68 C69 1.375(19) . ?
C68 C71 1.411(19) . ?
C69 C70 1.414(19) . ?
C70 C73 1.395(18) . ?
C71 C72 1.414(19) . ?
C72 C73 1.428(18) . ?
C76 C77 1.376(19) . ?
C76 C81 1.443(18) . ?
C77 C78 1.34(2) . ?
C78 C79 1.38(2) . ?
C79 C80 1.41(2) . ?
C80 C81 1.394(18) . ?
C83 C84 1.41(2) . ?
C83 C88 1.39(2) . ?
C84 C85 1.34(2) . ?
C85 C86 1.37(2) . ?
C86 C87 1.39(2) . ?
C86 C89 1.48(2) . ?
C87 C88 1.357(19) . ?
C90 C91 1.432(19) . ?
C90 C95 1.35(2) . ?
C91 C92 1.38(2) . ?
C92 C93 1.39(2) . ?
C93 C94 1.43(2) . ?
C94 C95 1.372(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl C3AA Cl3 101.1(13) . . ?
Cl C3AA Cl5 123.6(16) . . ?
Cl5 C3AA Cl3 108.3(14) . . ?
Cl0A C03I Cl0C 107.9(9) . . ?
Cl06 C03I Cl0A 111.0(10) . . ?
Cl06 C03I Cl0C 110.7(11) . . ?
Cl0B C03C Cl07 113.6(11) . . ?
Cl08 C03C Cl0B 117.0(12) . . ?
Cl08 C03C Cl07 114.8(13) . . ?
Cl1 C2AA Cl4 119.6(14) . . ?
Cl2 C2AA Cl1 115.4(13) . . ?
Cl2 C2AA Cl4 121.9(11) . . ?
Cl02 C036 Cl01 111.7(9) . . ?
Cl02 C036 Cl05 112.7(9) . . ?
Cl05 C036 Cl01 109.3(10) . . ?
Cl04 C02Q Cl03 108.9(9) . . ?
Cl04 C02Q Cl09 109.7(10) . . ?
Cl09 C02Q Cl03 109.4(9) . . ?
C31 O1 C34 118.1(12) . . ?
C48 O2 C45 117.9(13) . . ?
C13 N1 C10 101.2(11) . . ?
C13 N2 C15 105.8(11) . . ?
C13 N2 C18 143.3(12) . . ?
C18 N2 C15 110.7(11) . . ?
C2 C1 C25 121.9(13) . . ?
C2 C1 C26 125.2(13) . . ?
C26 C1 C25 112.9(12) . . ?
C1 C2 C3 122.0(13) . . ?
C1 C2 C27 124.8(14) . . ?
C3 C2 C27 113.2(13) . . ?
C4 C3 C2 120.4(13) . . ?
C4 C3 C6 116.5(13) . . ?
C6 C3 C2 122.3(13) . . ?
C5 C4 C3 119.9(14) . . ?
C8 C5 C4 122.1(14) . . ?
C7 C6 C3 121.6(13) . . ?
C6 C7 C8 118.9(13) . . ?
C5 C8 C7 119.8(13) . . ?
C5 C8 C9 121.3(13) . . ?
C7 C8 C9 118.3(12) . . ?
C10 C9 C8 117.7(13) . . ?
C10 C9 C28 124.5(13) . . ?
C28 C9 C8 117.4(13) . . ?
N1 C10 C11 110.7(12) . . ?
C9 C10 N1 122.7(12) . . ?
C9 C10 C11 126.1(14) . . ?
C12 C11 C10 104.7(13) . . ?
C11 C12 C13 106.1(12) . . ?
C11 C12 C14 146.0(13) . . ?
C13 C12 C14 108.0(12) . . ?
N1 C13 N2 133.7(13) . . ?
N1 C13 C12 117.2(13) . . ?
N2 C13 C12 109.1(12) . . ?
C15 C14 C12 103.7(12) . . ?
C15 C14 C35 129.7(13) . . ?
C35 C14 C12 126.5(13) . . ?
C14 C15 N2 113.4(12) . . ?
C14 C15 C16 141.5(14) . . ?
C16 C15 N2 105.1(12) . . ?
C17 C16 C15 108.9(12) . . ?
C16 C17 C18 110.8(12) . . ?
N2 C18 C17 104.5(12) . . ?
C19 C18 N2 131.5(12) . . ?
C19 C18 C17 123.9(13) . . ?
C18 C19 C20 128.9(13) . . ?
C18 C19 C42 117.2(12) . . ?
C20 C19 C42 113.8(11) . . ?
C21 C20 C19 119.9(11) . . ?
C23 C20 C19 125.4(12) . . ?
C23 C20 C21 114.5(12) . . ?
C22 C21 C20 122.6(13) . . ?
C21 C22 C25 122.4(14) . . ?
C24 C23 C20 121.9(13) . . ?
C23 C24 C25 122.2(13) . . ?
C22 C25 C1 121.1(12) . . ?
C22 C25 C24 116.4(13) . . ?
C24 C25 C1 122.5(13) . . ?
C29 C28 C9 121.6(13) . . ?
C33 C28 C9 121.8(13) . . ?
C33 C28 C29 116.5(13) . . ?
C30 C29 C28 121.2(13) . . ?
C29 C30 C31 118.4(13) . . ?
O1 C31 C30 114.3(12) . . ?
O1 C31 C32 125.9(13) . . ?
C32 C31 C30 119.7(13) . . ?
C31 C32 C33 120.7(14) . . ?
C28 C33 C32 123.3(14) . . ?
C36 C35 C14 120.9(14) . . ?
C36 C35 C40 118.3(14) . . ?
C40 C35 C14 120.7(14) . . ?
C35 C36 C37 122.2(15) . . ?
C38 C37 C36 119.3(16) . . ?
C37 C38 C39 119.3(15) . . ?
C37 C38 C41 120.4(16) . . ?
C39 C38 C41 120.3(15) . . ?
C40 C39 C38 120.7(15) . . ?
C39 C40 C35 120.1(15) . . ?
C43 C42 C19 119.2(13) . . ?
C47 C42 C19 122.0(12) . . ?
C47 C42 C43 118.9(13) . . ?
C44 C43 C42 120.3(14) . . ?
C45 C44 C43 120.0(14) . . ?
O2 C45 C46 123.4(15) . . ?
C44 C45 O2 116.4(14) . . ?
C44 C45 C46 120.2(15) . . ?
C47 C46 C45 120.8(15) . . ?
C42 C47 C46 119.7(13) . . ?
C79 O3 C82 117.2(11) . . ?
C93 O4 C96 115.6(13) . . ?
C61 N3 C58 102.7(11) . . ?
C61 N4 C63 107.5(12) . . ?
C61 N4 C66 142.1(12) . . ?
C66 N4 C63 110.1(12) . . ?
C50 C49 C73 120.9(13) . . ?
C50 C49 C74 121.6(13) . . ?
C73 C49 C74 117.5(13) . . ?
C49 C50 C51 117.3(12) . . ?
C49 C50 C75 124.7(12) . . ?
C75 C50 C51 118.0(11) . . ?
C52 C51 C50 120.0(12) . . ?
C52 C51 C54 120.1(13) . . ?
C54 C51 C50 119.8(12) . . ?
C53 C52 C51 120.4(12) . . ?
C52 C53 C56 121.8(13) . . ?
C55 C54 C51 120.3(13) . . ?
C54 C55 C56 119.6(12) . . ?
C53 C56 C55 115.6(13) . . ?
C53 C56 C57 121.3(12) . . ?
C57 C56 C55 122.5(12) . . ?
C56 C57 C76 117.9(11) . . ?
C58 C57 C56 122.3(12) . . ?
C58 C57 C76 119.5(11) . . ?
N3 C58 C59 111.2(12) . . ?
C57 C58 N3 118.3(12) . . ?
C57 C58 C59 130.4(13) . . ?
C60 C59 C58 106.8(12) . . ?
C59 C60 C61 102.7(12) . . ?
C59 C60 C62 148.0(13) . . ?
C62 C60 C61 109.3(11) . . ?
N3 C61 N4 137.6(13) . . ?
N3 C61 C60 116.5(12) . . ?
N4 C61 C60 105.9(11) . . ?
C60 C62 C63 105.8(12) . . ?
C60 C62 C83 127.4(12) . . ?
C63 C62 C83 126.8(12) . . ?
C62 C63 N4 111.5(13) . . ?
C62 C63 C64 140.9(14) . . ?
C64 C63 N4 107.5(13) . . ?
C65 C64 C63 106.6(13) . . ?
C64 C65 C66 113.1(13) . . ?
N4 C66 C65 102.6(12) . . ?
C67 C66 N4 131.5(13) . . ?
C67 C66 C65 125.8(13) . . ?
C66 C67 C68 129.1(13) . . ?
C66 C67 C90 115.5(12) . . ?
C90 C67 C68 115.4(12) . . ?
C69 C68 C67 123.1(12) . . ?
C69 C68 C71 119.5(13) . . ?
C71 C68 C67 117.0(13) . . ?
C68 C69 C70 120.4(12) . . ?
C73 C70 C69 121.5(12) . . ?
C68 C71 C72 120.7(13) . . ?
C71 C72 C73 119.5(12) . . ?
C70 C73 C49 123.8(12) . . ?
C70 C73 C72 118.3(12) . . ?
C72 C73 C49 117.8(12) . . ?
C77 C76 C57 124.3(12) . . ?
C77 C76 C81 118.4(12) . . ?
C81 C76 C57 117.3(11) . . ?
C78 C77 C76 121.5(13) . . ?
C77 C78 C79 122.1(13) . . ?
O3 C79 C78 117.2(13) . . ?
O3 C79 C80 123.4(13) . . ?
C78 C79 C80 119.4(13) . . ?
C81 C80 C79 119.1(13) . . ?
C80 C81 C76 119.5(12) . . ?
C84 C83 C62 120.2(13) . . ?
C88 C83 C62 124.5(13) . . ?
C88 C83 C84 115.2(13) . . ?
C85 C84 C83 121.5(14) . . ?
C84 C85 C86 123.5(14) . . ?
C85 C86 C87 115.5(13) . . ?
C85 C86 C89 123.3(14) . . ?
C87 C86 C89 121.2(14) . . ?
C88 C87 C86 122.3(13) . . ?
C87 C88 C83 121.9(14) . . ?
C91 C90 C67 119.2(13) . . ?
C95 C90 C67 125.1(13) . . ?
C95 C90 C91 115.7(13) . . ?
C92 C91 C90 123.7(14) . . ?
C93 C92 C91 118.3(14) . . ?
O4 C93 C92 126.1(14) . . ?
O4 C93 C94 115.2(13) . . ?
C92 C93 C94 118.6(13) . . ?
C95 C94 C93 120.0(14) . . ?
C90 C95 C94 123.6(15) . . ?

_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.721
