# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_(S)-CzACN
_database_code_depnum_ccdc_archive 'CCDC 1846015'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2018-05-29 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_audit_creation_date             2017-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (S)-CzACN
_chemical_formula_moiety         'C55 H34 N4 O2, C4 H8 O2'
_chemical_formula_sum            'C59 H42 N4 O4'
_chemical_formula_weight         870.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     (S)-CZACN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8047(5)
_cell_length_b                   16.2516(8)
_cell_length_c                   26.0237(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4569.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.4470
_cell_measurement_theta_min      5.3020
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14120
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.618
_diffrn_reflns_theta_min         4.431
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  77.00   1.00   30.00    --   40.84 -99.00  90.00   76
  2  ω    -34.00  67.00   1.00   30.00    --   40.84 -37.00 -60.00  101
  3  ω     30.00  67.00   1.00   33.00    --  110.50 -94.00-150.00   37
  4  ω     61.00 135.00   1.00   33.00    --  110.50 -45.00   0.00   74
  5  ω     36.00 135.00   1.00   33.00    --  110.50 -45.00-120.00   99
  6  ω     89.00 178.00   1.00   33.00    --  110.50  77.00  30.00   89
  7  ω    106.00 170.00   1.00   33.00    --  110.50  45.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1141540000
_diffrn_orient_matrix_UB_12      -0.0248199000
_diffrn_orient_matrix_UB_13      0.0318866000
_diffrn_orient_matrix_UB_21      -0.0841504000
_diffrn_orient_matrix_UB_22      0.0475424000
_diffrn_orient_matrix_UB_23      -0.0373970000
_diffrn_orient_matrix_UB_31      -0.0149670000
_diffrn_orient_matrix_UB_32      -0.0781462000
_diffrn_orient_matrix_UB_33      -0.0330019000
_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         0.765
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                5012
_reflns_number_total             8965
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1131 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   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      0.935
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01U(H01Z,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00P(H00P), C00S(H00S), C00T(H00T), C00V(H00V),
 C00X(H00X), C014(H014), C015(H015), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N),
 C01P(H01Q), C01Q(H01R), C01S(H01V), C01T(H01W)
2.c Idealised Me refined as rotating group:
 C01M(H01X,H01Y,H), C01O(H01M,H01O,H01P), C01R(H01S,H01T,H01U), C01V(H01,HB,HC)
;
_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
O001 O -0.4471(4) -0.4114(3) -0.59975(14) 0.0286(9) Uani 1 1 d . . . . .
O002 O -0.6224(4) -0.5033(3) -0.66104(15) 0.0298(9) Uani 1 1 d . . . . .
O003 O -0.3092(5) -0.1585(3) -0.41808(18) 0.0494(13) Uani 1 1 d . . . . .
O004 O -0.3848(5) -0.2620(3) -0.37067(17) 0.0447(12) Uani 1 1 d . . . . .
N005 N -0.8385(4) -0.5824(3) -0.50806(19) 0.0312(12) Uani 1 1 d . . . . .
N006 N -0.6700(5) -0.4885(3) -0.44654(18) 0.0315(12) Uani 1 1 d . . . . .
N007 N -0.8725(6) -0.6269(4) -0.6401(2) 0.0453(15) Uani 1 1 d . . . . .
N008 N -0.4084(6) -0.3627(4) -0.4723(2) 0.0423(14) Uani 1 1 d . . . . .
C009 C -0.3658(5) -0.4553(4) -0.6325(2) 0.0258(12) Uani 1 1 d . . . . .
C00A C -0.5422(5) -0.4554(4) -0.5790(2) 0.0257(13) Uani 1 1 d . . . . .
C00B C -0.7222(5) -0.5427(4) -0.5843(2) 0.0276(13) Uani 1 1 d . . . . .
C00C C -0.3858(5) -0.4519(4) -0.6847(2) 0.0264(13) Uani 1 1 d . . . . .
C00D C -0.7172(6) -0.3841(4) -0.7001(2) 0.0341(15) Uani 1 1 d . . . . .
H00D H -0.7944 -0.4027 -0.6893 0.041 Uiso 1 1 calc R . . . .
C00E C -0.6093(6) -0.4280(4) -0.6874(2) 0.0301(14) Uani 1 1 d . . . . .
C00F C -0.3022(6) -0.4952(4) -0.7176(2) 0.0301(14) Uani 1 1 d . . . . .
C00G C -0.2656(5) -0.4962(4) -0.6107(2) 0.0335(15) Uani 1 1 d . . . . .
H00G H -0.2548 -0.4961 -0.5753 0.040 Uiso 1 1 calc R . . . .
C00H C -0.7260(6) -0.4171(4) -0.4260(2) 0.0307(14) Uani 1 1 d . . . . .
C00I C -0.4756(6) -0.4027(4) -0.4956(2) 0.0320(14) Uani 1 1 d . . . . .
C00J C -0.9495(6) -0.5432(4) -0.4936(2) 0.0330(14) Uani 1 1 d . . . . .
C00K C -0.5601(5) -0.4519(4) -0.5254(2) 0.0281(13) Uani 1 1 d . . . . .
C00L C -0.6281(5) -0.4984(4) -0.6078(2) 0.0270(13) Uani 1 1 d . . . . .
C00M C -0.7374(6) -0.5401(4) -0.5304(2) 0.0288(13) Uani 1 1 d . . . . .
C00N C -0.8067(6) -0.5894(4) -0.6151(3) 0.0351(15) Uani 1 1 d . . . . .
C00O C -0.2952(7) -0.2221(5) -0.3959(2) 0.0394(16) Uani 1 1 d . . . . .
C00P C -0.7068(7) -0.3142(4) -0.7284(2) 0.0403(17) Uani 1 1 d . . . . .
H00P H -0.7775 -0.2836 -0.7355 0.048 Uiso 1 1 calc R . . . .
C00Q C -0.4830(6) -0.3320(4) -0.7344(2) 0.0347(15) Uani 1 1 d . . . . .
C00R C -0.4934(6) -0.4050(4) -0.7045(2) 0.0290(13) Uani 1 1 d . . . . .
C00S C -0.3683(7) -0.3023(4) -0.7533(3) 0.0406(16) Uani 1 1 d . . . . .
H00S H -0.2961 -0.3313 -0.7461 0.049 Uiso 1 1 calc R . . . .
C00T C -0.3202(6) -0.5003(4) -0.7717(2) 0.0349(15) Uani 1 1 d . . . . .
H00T H -0.3869 -0.4733 -0.7867 0.042 Uiso 1 1 calc R . . . .
C00U C -0.8331(6) -0.6597(4) -0.4840(2) 0.0318(14) Uani 1 1 d . . . . .
C00V C -0.9937(6) -0.4680(4) -0.5089(2) 0.0366(15) Uani 1 1 d . . . . .
H00V H -0.9502 -0.4347 -0.5317 0.044 Uiso 1 1 calc R . . . .
C00W C -0.6565(5) -0.4939(4) -0.5017(2) 0.0288(14) Uani 1 1 d . . . . .
C00X C -0.1834(6) -0.5362(4) -0.6414(2) 0.0360(15) Uani 1 1 d . . . . .
H00X H -0.1153 -0.5624 -0.6270 0.043 Uiso 1 1 calc R . . . .
C00Y C -0.2008(6) -0.5381(4) -0.6951(2) 0.0333(15) Uani 1 1 d . . . . .
C00Z C -0.5912(7) -0.2868(4) -0.7473(2) 0.0355(15) Uani 1 1 d . . . . .
C010 C -0.7484(6) -0.4141(4) -0.3732(2) 0.0329(15) Uani 1 1 d . . . . .
C011 C -0.5998(6) -0.5412(4) -0.4151(2) 0.0335(15) Uani 1 1 d . . . . .
C012 C -0.6194(6) -0.5387(5) -0.3614(2) 0.0372(16) Uani 1 1 d . . . . .
C013 C -1.0156(6) -0.5980(5) -0.4616(3) 0.0390(16) Uani 1 1 d . . . . .
C014 C -0.7583(6) -0.3511(4) -0.4574(3) 0.0398(17) Uani 1 1 d . . . . .
H014 H -0.7434 -0.3541 -0.4925 0.048 Uiso 1 1 calc R . . . .
C015 C -0.7411(6) -0.7193(4) -0.4869(3) 0.0431(17) Uani 1 1 d . . . . .
H015 H -0.6701 -0.7117 -0.5065 0.052 Uiso 1 1 calc R . . . .
C016 C -0.9416(6) -0.6718(4) -0.4550(2) 0.0345(15) Uani 1 1 d . . . . .
C017 C -0.7252(6) -0.4885(4) -0.3401(2) 0.0360(15) Uani 1 1 d . . . . .
C018 C -0.8121(7) -0.2816(5) -0.4370(3) 0.0450(18) Uani 1 1 d . . . . .
H018 H -0.8321 -0.2373 -0.4581 0.054 Uiso 1 1 calc R . . . .
C019 C -0.5127(6) -0.5951(4) -0.4363(3) 0.0407(17) Uani 1 1 d . . . . .
H019 H -0.4987 -0.5948 -0.4715 0.049 Uiso 1 1 calc R . . . .
C01A C -1.1739(6) -0.4966(5) -0.4559(3) 0.0454(18) Uani 1 1 d . . . . .
H01A H -1.2508 -0.4799 -0.4437 0.054 Uiso 1 1 calc R . . . .
C01B C -0.8038(6) -0.3432(5) -0.3537(3) 0.0438(17) Uani 1 1 d . . . . .
H01B H -0.8195 -0.3397 -0.3186 0.053 Uiso 1 1 calc R . . . .
C01C C -0.5807(8) -0.2149(5) -0.7759(3) 0.0483(19) Uani 1 1 d . . . . .
H01C H -0.6516 -0.1845 -0.7831 0.058 Uiso 1 1 calc R . . . .
C01D C -0.1196(6) -0.5831(5) -0.7279(3) 0.0432(18) Uani 1 1 d . . . . .
H01D H -0.0524 -0.6108 -0.7139 0.052 Uiso 1 1 calc R . . . .
C01E C -0.1393(7) -0.5857(5) -0.7794(3) 0.0448(18) Uani 1 1 d . . . . .
H01E H -0.0852 -0.6154 -0.8002 0.054 Uiso 1 1 calc R . . . .
C01F C -1.1084(7) -0.4441(5) -0.4883(3) 0.0463(18) Uani 1 1 d . . . . .
H01F H -1.1409 -0.3927 -0.4963 0.056 Uiso 1 1 calc R . . . .
C01G C -0.2397(6) -0.5447(5) -0.8020(3) 0.0469(19) Uani 1 1 d . . . . .
H01G H -0.2520 -0.5475 -0.8373 0.056 Uiso 1 1 calc R . . . .
C01H C -1.1288(6) -0.5725(5) -0.4413(3) 0.0435(18) Uani 1 1 d . . . . .
H01H H -1.1726 -0.6057 -0.4186 0.052 Uiso 1 1 calc R . . . .
C01I C -0.8358(7) -0.2785(5) -0.3848(3) 0.0486(19) Uani 1 1 d . . . . .
H01I H -0.8737 -0.2323 -0.3707 0.058 Uiso 1 1 calc R . . . .
C01J C -0.5468(7) -0.5918(5) -0.3319(3) 0.055(2) Uani 1 1 d . . . . .
H01J H -0.5546 -0.5902 -0.2963 0.066 Uiso 1 1 calc R . . . .
C01K C -0.7609(7) -0.7904(5) -0.4589(3) 0.052(2) Uani 1 1 d . . . . .
H01K H -0.7014 -0.8318 -0.4599 0.062 Uiso 1 1 calc R . . . .
C01L C -0.3621(8) -0.2328(5) -0.7816(3) 0.051(2) Uani 1 1 d . . . . .
H01L H -0.2854 -0.2145 -0.7931 0.061 Uiso 1 1 calc R . . . .
C01M C -0.1762(7) -0.2689(5) -0.3931(3) 0.054(2) Uani 1 1 d . . . . .
H01X H -0.1098 -0.2347 -0.4051 0.081 Uiso 1 1 calc GR . . . .
H01Y H -0.1819 -0.3171 -0.4143 0.081 Uiso 1 1 calc GR . . . .
H H -0.1607 -0.2849 -0.3582 0.081 Uiso 1 1 calc GR . . . .
C01N C -0.9566(7) -0.7444(5) -0.4277(3) 0.0478(19) Uani 1 1 d . . . . .
H01N H -1.0279 -0.7531 -0.4084 0.057 Uiso 1 1 calc R . . . .
C01O C -0.8437(6) -0.5427(5) -0.3418(3) 0.052(2) Uani 1 1 d . . . . .
H01M H -0.8597 -0.5593 -0.3766 0.079 Uiso 1 1 calc GR . . . .
H01O H -0.9128 -0.5116 -0.3291 0.079 Uiso 1 1 calc GR . . . .
H01P H -0.8319 -0.5906 -0.3208 0.079 Uiso 1 1 calc GR . . . .
C01P C -0.4479(7) -0.6485(5) -0.4057(3) 0.055(2) Uani 1 1 d . . . . .
H01Q H -0.3931 -0.6859 -0.4203 0.066 Uiso 1 1 calc R . . . .
C01Q C -0.4681(9) -0.1875(5) -0.7939(3) 0.056(2) Uani 1 1 d . . . . .
H01R H -0.4627 -0.1401 -0.8137 0.067 Uiso 1 1 calc R . . . .
C01R C -0.7007(7) -0.4621(5) -0.2848(2) 0.0485(19) Uani 1 1 d . . . . .
H01S H -0.7746 -0.4386 -0.2705 0.073 Uiso 1 1 calc GR . . . .
H01T H -0.6355 -0.4220 -0.2842 0.073 Uiso 1 1 calc GR . . . .
H01U H -0.6766 -0.5092 -0.2648 0.073 Uiso 1 1 calc GR . . . .
C01S C -0.8676(7) -0.8025(5) -0.4292(3) 0.057(2) Uani 1 1 d . . . . .
H01V H -0.8770 -0.8508 -0.4104 0.068 Uiso 1 1 calc R . . . .
C01T C -0.4643(8) -0.6465(6) -0.3531(3) 0.064(3) Uani 1 1 d . . . . .
H01W H -0.4197 -0.6821 -0.3321 0.077 Uiso 1 1 calc R . . . .
C01U C -0.5098(7) -0.2305(6) -0.3765(3) 0.063(2) Uani 1 1 d . . . . .
H01Z H -0.5668 -0.2763 -0.3799 0.076 Uiso 1 1 calc R . . . .
HA H -0.5146 -0.1978 -0.4076 0.076 Uiso 1 1 calc R . . . .
C01V C -0.5468(8) -0.1796(7) -0.3322(4) 0.097(4) Uani 1 1 d . . . . .
H01 H -0.5258 -0.2076 -0.3009 0.145 Uiso 1 1 calc GR . . . .
HB H -0.6345 -0.1702 -0.3333 0.145 Uiso 1 1 calc GR . . . .
HC H -0.5042 -0.1278 -0.3335 0.145 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
O001 C009 1.417(7) . ?
O001 C00A 1.363(7) . ?
O002 C00E 1.410(7) . ?
O002 C00L 1.389(7) . ?
O003 C00O 1.194(8) . ?
O004 C00O 1.337(8) . ?
O004 C01U 1.451(9) . ?
N005 C00J 1.410(7) . ?
N005 C00M 1.415(7) . ?
N005 C00U 1.405(8) . ?
N006 C00H 1.415(8) . ?
N006 C00W 1.445(7) . ?
N006 C011 1.406(8) . ?
N007 C00N 1.141(8) . ?
N008 C00I 1.147(8) . ?
C009 C00C 1.379(8) . ?
C009 C00G 1.390(8) . ?
C00A C00K 1.411(8) . ?
C00A C00L 1.382(8) . ?
C00B C00L 1.388(8) . ?
C00B C00M 1.413(8) . ?
C00B C00N 1.433(9) . ?
C00C C00F 1.429(8) . ?
C00C C00R 1.482(9) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.406(9) . ?
C00D C00P 1.359(9) . ?
C00E C00R 1.380(8) . ?
C00F C00T 1.424(8) . ?
C00F C00Y 1.423(9) . ?
C00G H00G 0.9300 . ?
C00G C00X 1.361(9) . ?
C00H C010 1.395(8) . ?
C00H C014 1.391(9) . ?
C00I C00K 1.440(9) . ?
C00J C00V 1.372(9) . ?
C00J C013 1.412(9) . ?
C00K C00W 1.389(8) . ?
C00M C00W 1.375(9) . ?
C00O C01M 1.496(10) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.414(10) . ?
C00Q C00R 1.423(8) . ?
C00Q C00S 1.418(9) . ?
C00Q C00Z 1.420(9) . ?
C00S H00S 0.9300 . ?
C00S C01L 1.350(9) . ?
C00T H00T 0.9300 . ?
C00T C01G 1.378(9) . ?
C00U C015 1.390(9) . ?
C00U C016 1.409(9) . ?
C00V H00V 0.9300 . ?
C00V C01F 1.406(9) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.410(8) . ?
C00Y C01D 1.425(9) . ?
C00Z C01C 1.391(9) . ?
C010 C017 1.505(9) . ?
C010 C01B 1.395(9) . ?
C011 C012 1.415(8) . ?
C011 C019 1.399(9) . ?
C012 C017 1.509(9) . ?
C012 C01J 1.397(9) . ?
C013 C016 1.452(9) . ?
C013 C01H 1.395(9) . ?
C014 H014 0.9300 . ?
C014 C018 1.376(9) . ?
C015 H015 0.9300 . ?
C015 C01K 1.383(9) . ?
C016 C01N 1.387(9) . ?
C017 C01O 1.555(9) . ?
C017 C01R 1.526(9) . ?
C018 H018 0.9300 . ?
C018 C01I 1.384(9) . ?
C019 H019 0.9300 . ?
C019 C01P 1.369(10) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.391(10) . ?
C01A C01H 1.381(10) . ?
C01B H01B 0.9300 . ?
C01B C01I 1.371(10) . ?
C01C H01C 0.9300 . ?
C01C C01Q 1.377(11) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.359(9) . ?
C01E H01E 0.9300 . ?
C01E C01G 1.401(10) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01T 1.374(11) . ?
C01K H01K 0.9300 . ?
C01K C01S 1.402(10) . ?
C01L H01L 0.9300 . ?
C01L C01Q 1.398(11) . ?
C01M H01X 0.9600 . ?
C01M H01Y 0.9600 . ?
C01M H 0.9600 . ?
C01N H01N 0.9300 . ?
C01N C01S 1.348(10) . ?
C01O H01M 0.9600 . ?
C01O H01O 0.9600 . ?
C01O H01P 0.9600 . ?
C01P H01Q 0.9300 . ?
C01P C01T 1.382(11) . ?
C01Q H01R 0.9300 . ?
C01R H01S 0.9600 . ?
C01R H01T 0.9600 . ?
C01R H01U 0.9600 . ?
C01S H01V 0.9300 . ?
C01T H01W 0.9300 . ?
C01U H01Z 0.9700 . ?
C01U HA 0.9700 . ?
C01U C01V 1.475(12) . ?
C01V H01 0.9600 . ?
C01V HB 0.9600 . ?
C01V HC 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
C00A O001 C009 116.2(5) . . ?
C00L O002 C00E 116.1(5) . . ?
C00O O004 C01U 116.9(6) . . ?
C00J N005 C00M 123.2(5) . . ?
C00U N005 C00J 108.6(5) . . ?
C00U N005 C00M 125.8(5) . . ?
C00H N006 C00W 117.9(5) . . ?
C011 N006 C00H 120.7(5) . . ?
C011 N006 C00W 119.1(5) . . ?
C00C C009 O001 118.4(5) . . ?
C00C C009 C00G 122.9(6) . . ?
C00G C009 O001 118.6(5) . . ?
O001 C00A C00K 118.3(5) . . ?
O001 C00A C00L 123.8(5) . . ?
C00L C00A C00K 117.7(6) . . ?
C00L C00B C00M 120.5(6) . . ?
C00L C00B C00N 119.7(5) . . ?
C00M C00B C00N 119.8(6) . . ?
C009 C00C C00F 118.1(6) . . ?
C009 C00C C00R 119.1(5) . . ?
C00F C00C C00R 122.8(5) . . ?
C00E C00D H00D 120.6 . . ?
C00P C00D H00D 120.6 . . ?
C00P C00D C00E 118.8(6) . . ?
C00D C00E O002 118.1(6) . . ?
C00R C00E O002 118.9(6) . . ?
C00R C00E C00D 122.6(6) . . ?
C00T C00F C00C 122.2(6) . . ?
C00Y C00F C00C 118.8(5) . . ?
C00Y C00F C00T 118.8(6) . . ?
C009 C00G H00G 120.1 . . ?
C00X C00G C009 119.9(6) . . ?
C00X C00G H00G 120.1 . . ?
C010 C00H N006 118.3(6) . . ?
C014 C00H N006 121.2(5) . . ?
C014 C00H C010 120.5(6) . . ?
N008 C00I C00K 179.1(7) . . ?
N005 C00J C013 107.7(6) . . ?
C00V C00J N005 128.3(6) . . ?
C00V C00J C013 123.9(6) . . ?
C00A C00K C00I 117.9(6) . . ?
C00W C00K C00A 121.5(6) . . ?
C00W C00K C00I 120.6(5) . . ?
C00A C00L O002 122.7(5) . . ?
C00A C00L C00B 121.0(5) . . ?
C00B C00L O002 116.2(5) . . ?
C00B C00M N005 118.9(6) . . ?
C00W C00M N005 122.2(5) . . ?
C00W C00M C00B 118.8(6) . . ?
N007 C00N C00B 178.9(7) . . ?
O003 C00O O004 124.4(7) . . ?
O003 C00O C01M 124.9(7) . . ?
O004 C00O C01M 110.7(6) . . ?
C00D C00P H00P 119.2 . . ?
C00D C00P C00Z 121.6(6) . . ?
C00Z C00P H00P 119.2 . . ?
C00S C00Q C00R 122.8(6) . . ?
C00S C00Q C00Z 117.5(6) . . ?
C00Z C00Q C00R 119.6(6) . . ?
C00E C00R C00C 117.4(6) . . ?
C00E C00R C00Q 118.3(6) . . ?
C00Q C00R C00C 123.8(6) . . ?
C00Q C00S H00S 119.4 . . ?
C01L C00S C00Q 121.1(8) . . ?
C01L C00S H00S 119.4 . . ?
C00F C00T H00T 119.7 . . ?
C01G C00T C00F 120.6(7) . . ?
C01G C00T H00T 119.7 . . ?
N005 C00U C016 109.3(5) . . ?
C015 C00U N005 128.9(6) . . ?
C015 C00U C016 121.8(6) . . ?
C00J C00V H00V 121.9 . . ?
C00J C00V C01F 116.2(7) . . ?
C01F C00V H00V 121.9 . . ?
C00K C00W N006 119.2(6) . . ?
C00M C00W N006 120.6(5) . . ?
C00M C00W C00K 120.2(5) . . ?
C00G C00X H00X 119.8 . . ?
C00G C00X C00Y 120.3(6) . . ?
C00Y C00X H00X 119.8 . . ?
C00F C00Y C01D 118.7(6) . . ?
C00X C00Y C00F 119.9(6) . . ?
C00X C00Y C01D 121.4(7) . . ?
C00P C00Z C00Q 118.9(6) . . ?
C01C C00Z C00P 121.5(7) . . ?
C01C C00Z C00Q 119.6(7) . . ?
C00H C010 C017 120.5(6) . . ?
C01B C010 C00H 117.4(6) . . ?
C01B C010 C017 121.8(6) . . ?
N006 C011 C012 118.5(6) . . ?
C019 C011 N006 121.0(6) . . ?
C019 C011 C012 120.5(6) . . ?
C011 C012 C017 119.4(6) . . ?
C01J C012 C011 116.2(7) . . ?
C01J C012 C017 123.9(6) . . ?
C00J C013 C016 108.3(6) . . ?
C01H C013 C00J 118.6(7) . . ?
C01H C013 C016 133.0(7) . . ?
C00H C014 H014 119.6 . . ?
C018 C014 C00H 120.9(6) . . ?
C018 C014 H014 119.6 . . ?
C00U C015 H015 121.9 . . ?
C01K C015 C00U 116.3(7) . . ?
C01K C015 H015 121.9 . . ?
C00U C016 C013 106.2(6) . . ?
C01N C016 C00U 119.4(6) . . ?
C01N C016 C013 134.5(7) . . ?
C010 C017 C012 110.5(5) . . ?
C010 C017 C01O 107.5(6) . . ?
C010 C017 C01R 110.1(6) . . ?
C012 C017 C01O 107.9(6) . . ?
C012 C017 C01R 111.5(6) . . ?
C01R C017 C01O 109.2(6) . . ?
C014 C018 H018 120.5 . . ?
C014 C018 C01I 119.0(7) . . ?
C01I C018 H018 120.5 . . ?
C011 C019 H019 119.6 . . ?
C01P C019 C011 120.8(7) . . ?
C01P C019 H019 119.6 . . ?
C01F C01A H01A 118.8 . . ?
C01H C01A H01A 118.8 . . ?
C01H C01A C01F 122.3(7) . . ?
C010 C01B H01B 119.1 . . ?
C01I C01B C010 121.8(7) . . ?
C01I C01B H01B 119.1 . . ?
C00Z C01C H01C 119.2 . . ?
C01Q C01C C00Z 121.7(8) . . ?
C01Q C01C H01C 119.2 . . ?
C00Y C01D H01D 119.7 . . ?
C01E C01D C00Y 120.7(7) . . ?
C01E C01D H01D 119.7 . . ?
C01D C01E H01E 119.4 . . ?
C01D C01E C01G 121.3(7) . . ?
C01G C01E H01E 119.4 . . ?
C00V C01F H01F 119.6 . . ?
C01A C01F C00V 120.7(7) . . ?
C01A C01F H01F 119.6 . . ?
C00T C01G C01E 119.9(6) . . ?
C00T C01G H01G 120.1 . . ?
C01E C01G H01G 120.1 . . ?
C013 C01H H01H 121.0 . . ?
C01A C01H C013 118.1(7) . . ?
C01A C01H H01H 121.0 . . ?
C018 C01I H01I 119.8 . . ?
C01B C01I C018 120.4(7) . . ?
C01B C01I H01I 119.8 . . ?
C012 C01J H01J 118.5 . . ?
C01T C01J C012 123.0(8) . . ?
C01T C01J H01J 118.5 . . ?
C015 C01K H01K 118.8 . . ?
C015 C01K C01S 122.3(7) . . ?
C01S C01K H01K 118.8 . . ?
C00S C01L H01L 119.2 . . ?
C00S C01L C01Q 121.6(8) . . ?
C01Q C01L H01L 119.2 . . ?
C00O C01M H01X 109.5 . . ?
C00O C01M H01Y 109.5 . . ?
C00O C01M H 109.5 . . ?
H01X C01M H01Y 109.5 . . ?
H01X C01M H 109.5 . . ?
H01Y C01M H 109.5 . . ?
C016 C01N H01N 120.1 . . ?
C01S C01N C016 119.8(7) . . ?
C01S C01N H01N 120.1 . . ?
C017 C01O H01M 109.5 . . ?
C017 C01O H01O 109.5 . . ?
C017 C01O H01P 109.5 . . ?
H01M C01O H01O 109.5 . . ?
H01M C01O H01P 109.5 . . ?
H01O C01O H01P 109.5 . . ?
C019 C01P H01Q 120.1 . . ?
C019 C01P C01T 119.7(8) . . ?
C01T C01P H01Q 120.1 . . ?
C01C C01Q C01L 118.5(7) . . ?
C01C C01Q H01R 120.8 . . ?
C01L C01Q H01R 120.8 . . ?
C017 C01R H01S 109.5 . . ?
C017 C01R H01T 109.5 . . ?
C017 C01R H01U 109.5 . . ?
H01S C01R H01T 109.5 . . ?
H01S C01R H01U 109.5 . . ?
H01T C01R H01U 109.5 . . ?
C01K C01S H01V 119.8 . . ?
C01N C01S C01K 120.3(7) . . ?
C01N C01S H01V 119.8 . . ?
C01J C01T C01P 119.7(8) . . ?
C01J C01T H01W 120.1 . . ?
C01P C01T H01W 120.1 . . ?
O004 C01U H01Z 109.3 . . ?
O004 C01U HA 109.3 . . ?
O004 C01U C01V 111.6(7) . . ?
H01Z C01U HA 108.0 . . ?
C01V C01U H01Z 109.3 . . ?
C01V C01U HA 109.3 . . ?
C01U C01V H01 109.5 . . ?
C01U C01V HB 109.5 . . ?
C01U C01V HC 109.5 . . ?
H01 C01V HB 109.5 . . ?
H01 C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?

_olex2_date_sample_data_collection 2017-12-27
_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 13.516
_oxdiff_exptl_absorpt_empirical_full_min 0.318
####################################################################### 
# 
# 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_RS-CzACN-SCrr
_database_code_depnum_ccdc_archive 'CCDC 2092972'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        (R,S)-CzACN-SCrr
_chemical_formula_moiety         'C H2 Cl2, C55 H34 N4 O2'
_chemical_formula_sum            'C56 H36 Cl2 N4 O2'
_chemical_formula_weight         867.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     RS-CzACN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   25.1331(13)
_cell_length_b                   8.9596(5)
_cell_length_c                   19.2248(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.183(3)
_cell_angle_gamma                90
_cell_volume                     4322.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      59.048
_cell_measurement_theta_min      4.293
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.629
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      149.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6537
_reflns_number_total             9594
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.776
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.1095
_refine_ls_restrained_S_all      1.051
_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)+(0.0911P)²+16.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.2956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01Q(H01T,H01U)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C013(H013), C014(H014), C015(H015),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01N(H01N), C01O(H01O), C01P(H01P)
2.c Idealised Me refined as rotating group:
 C01R(H01B,H01L,H01M), C01S(H01Q,H01R,H01S)
;
_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
Cl01 Cl 0.30127(9) 1.1564(4) 0.57580(11) 0.1155(9) Uani 1 1 d . . . . .
Cl02 Cl 0.28659(11) 0.9322(3) 0.68341(15) 0.1193(9) Uani 1 1 d . . . . .
O003 O 0.36332(10) 0.5371(3) 0.45255(15) 0.0340(6) Uani 1 1 d . . . . .
O004 O 0.29155(11) 0.6763(3) 0.54983(14) 0.0341(6) Uani 1 1 d . . . . .
N005 N 0.21458(15) 0.2912(5) 0.3379(2) 0.0419(9) Uani 1 1 d . . . . .
N006 N 0.14380(15) 0.4246(5) 0.4317(2) 0.0508(11) Uani 1 1 d . . . . .
C007 C 0.38344(15) 0.6491(5) 0.5850(2) 0.0303(8) Uani 1 1 d . . . . .
C008 C 0.30911(15) 0.5214(5) 0.4493(2) 0.0313(8) Uani 1 1 d . . . . .
N009 N 0.35305(16) 0.3191(6) 0.3116(2) 0.0557(12) Uani 1 1 d . . . . .
C00A C 0.39559(15) 0.7402(5) 0.5240(2) 0.0312(8) Uani 1 1 d . . . . .
C00B C 0.27532(15) 0.5834(5) 0.4961(2) 0.0318(9) Uani 1 1 d . . . . .
C00C C 0.42405(15) 0.5833(5) 0.6310(2) 0.0315(8) Uani 1 1 d . . . . .
C00D C 0.33177(16) 0.6177(5) 0.5961(2) 0.0323(8) Uani 1 1 d . . . . .
C00E C 0.28765(15) 0.4271(5) 0.3967(2) 0.0333(9) Uani 1 1 d . . . . .
C00F C 0.38293(15) 0.6862(5) 0.4589(2) 0.0321(9) Uani 1 1 d . . . . .
C00G C 0.41494(16) 0.8910(5) 0.5297(2) 0.0355(9) Uani 1 1 d . . . . .
C00H C 0.40827(18) 0.4950(5) 0.6879(2) 0.0359(9) Uani 1 1 d . . . . .
C00I C 0.22039(16) 0.5545(5) 0.4879(2) 0.0388(10) Uani 1 1 d . . . . .
C00J C 0.23311(17) 0.3947(5) 0.3895(2) 0.0379(10) Uani 1 1 d . . . . .
N00K N 0.16008(18) 0.6582(6) 0.5806(2) 0.0629(13) Uani 1 1 d . . . . .
C00L C 0.31561(18) 0.5352(5) 0.6533(2) 0.0391(10) Uani 1 1 d . . . . .
H00L H 0.2788 0.5208 0.6602 0.047 Uiso 1 1 calc R . . . .
C00M C 0.32386(17) 0.3652(5) 0.3490(2) 0.0397(10) Uani 1 1 d . . . . .
C00N C 0.47868(17) 0.6004(5) 0.6199(2) 0.0387(10) Uani 1 1 d . . . . .
H00N H 0.4894 0.6611 0.5826 0.046 Uiso 1 1 calc R . . . .
C00O C 0.35353(18) 0.4760(5) 0.6989(2) 0.0396(10) Uani 1 1 d . . . . .
H00O H 0.3431 0.4218 0.7384 0.048 Uiso 1 1 calc R . . . .
C00P C 0.4483(2) 0.4244(6) 0.7306(2) 0.0434(11) Uani 1 1 d . . . . .
H00P H 0.4385 0.3642 0.7685 0.052 Uiso 1 1 calc R . . . .
C00Q C 0.19883(16) 0.4618(5) 0.4347(2) 0.0394(10) Uani 1 1 d . . . . .
C00R C 0.18653(18) 0.6137(6) 0.5387(3) 0.0474(12) Uani 1 1 d . . . . .
C00S C 0.39041(17) 0.7643(6) 0.3973(2) 0.0420(11) Uani 1 1 d . . . . .
H00S H 0.3832 0.7186 0.3533 0.050 Uiso 1 1 calc R . . . .
C00T C 0.42653(18) 0.9589(5) 0.5949(3) 0.0434(11) Uani 1 1 d . . . . .
H00T H 0.4229 0.9033 0.6364 0.052 Uiso 1 1 calc R . . . .
C00U C 0.18021(18) 0.3195(7) 0.2803(2) 0.0482(12) Uani 1 1 d . . . . .
C00V C 0.5011(2) 0.4413(6) 0.7183(2) 0.0489(12) Uani 1 1 d . . . . .
H00V H 0.5275 0.3930 0.7475 0.059 Uiso 1 1 calc R . . . .
C00W C 0.40833(19) 0.9080(6) 0.4020(3) 0.0485(12) Uani 1 1 d . . . . .
H00W H 0.4131 0.9637 0.3607 0.058 Uiso 1 1 calc R . . . .
C00X C 0.51647(19) 0.5305(6) 0.6622(3) 0.0478(12) Uani 1 1 d . . . . .
H00X H 0.5531 0.5419 0.6538 0.057 Uiso 1 1 calc R . . . .
C00Y C 0.20151(19) 0.0645(6) 0.2842(3) 0.0453(11) Uani 1 1 d . . . . .
C00Z C 0.41981(18) 0.9746(5) 0.4680(3) 0.0427(11) Uani 1 1 d . . . . .
C010 C 0.22789(19) 0.1392(6) 0.3400(3) 0.0441(11) Uani 1 1 d . . . . .
C011 C 0.1293(2) 0.2771(7) 0.4543(3) 0.0508(13) Uani 1 1 d . . . . .
C012 C 0.10530(19) 0.5239(8) 0.4048(3) 0.0542(14) Uani 1 1 d . . . . .
C013 C 0.2605(2) 0.0623(7) 0.3889(3) 0.0555(13) Uani 1 1 d . . . . .
H013 H 0.2782 0.1124 0.4271 0.067 Uiso 1 1 calc R . . . .
C014 C 0.1192(2) 0.6692(8) 0.3893(3) 0.0630(17) Uani 1 1 d . . . . .
H014 H 0.1550 0.6999 0.3994 0.076 Uiso 1 1 calc R . . . .
C015 C 0.4361(2) 1.1268(6) 0.4741(3) 0.0586(15) Uani 1 1 d . . . . .
H015 H 0.4392 1.1850 0.4332 0.070 Uiso 1 1 calc R . . . .
C016 C 0.1700(2) 0.1752(7) 0.2445(3) 0.0537(14) Uani 1 1 d . . . . .
C017 C 0.1585(2) 0.4472(7) 0.2546(3) 0.0558(14) Uani 1 1 d . . . . .
H017 H 0.1657 0.5399 0.2772 0.067 Uiso 1 1 calc R . . . .
C018 C 0.4475(2) 1.1903(6) 0.5380(4) 0.0636(16) Uani 1 1 d . . . . .
H018 H 0.4584 1.2918 0.5413 0.076 Uiso 1 1 calc R . . . .
C019 C 0.1250(2) 0.4403(9) 0.1935(3) 0.0662(17) Uani 1 1 d . . . . .
H019 H 0.1087 0.5286 0.1750 0.079 Uiso 1 1 calc R . . . .
C01A C 0.4431(2) 1.1051(6) 0.5989(3) 0.0545(13) Uani 1 1 d . . . . .
H01A H 0.4515 1.1489 0.6431 0.065 Uiso 1 1 calc R . . . .
C01B C 0.05332(19) 0.4732(9) 0.3913(3) 0.0660(18) Uani 1 1 d . . . . .
C01C C 0.2663(2) -0.0902(7) 0.3794(4) 0.0663(17) Uani 1 1 d . . . . .
H01C H 0.2882 -0.1451 0.4121 0.080 Uiso 1 1 calc R . . . .
C01D C 0.1380(2) 0.1723(8) 0.1842(3) 0.0667(17) Uani 1 1 d . . . . .
H01D H 0.1311 0.0821 0.1593 0.080 Uiso 1 1 calc R . . . .
C01E C 0.1683(2) 0.1902(7) 0.4907(3) 0.0598(14) Uani 1 1 d . . . . .
H01E H 0.2031 0.2297 0.4994 0.072 Uiso 1 1 calc R . . . .
C01F C 0.2091(2) -0.0884(6) 0.2764(3) 0.0602(15) Uani 1 1 d . . . . .
H01F H 0.1922 -0.1397 0.2380 0.072 Uiso 1 1 calc R . . . .
C01G C 0.1568(3) 0.0474(8) 0.5141(4) 0.0720(18) Uani 1 1 d . . . . .
H01G H 0.1828 -0.0107 0.5395 0.086 Uiso 1 1 calc R . . . .
C01H C 0.1159(2) 0.3079(8) 0.1610(3) 0.0665(17) Uani 1 1 d . . . . .
H01H H 0.0931 0.3071 0.1199 0.080 Uiso 1 1 calc R . . . .
C01I C 0.2410(3) -0.1645(8) 0.3241(4) 0.0728(19) Uani 1 1 d . . . . .
H01I H 0.2458 -0.2691 0.3192 0.087 Uiso 1 1 calc R . . . .
C01J C 0.0828(3) 0.7735(10) 0.3593(3) 0.077(2) Uani 1 1 d . . . . .
H01J H 0.0934 0.8721 0.3483 0.093 Uiso 1 1 calc R . . . .
C01K C 0.0305(3) 0.7248(13) 0.3466(4) 0.098(3) Uani 1 1 d . . . . .
H01K H 0.0043 0.7914 0.3271 0.117 Uiso 1 1 calc R . . . .
C01L C 0.0781(2) 0.2268(9) 0.4414(3) 0.073(2) Uani 1 1 d . . . . .
C01M C 0.0362(2) 0.3121(10) 0.4014(3) 0.078(2) Uani 1 1 d . . . . .
C01N C 0.0165(3) 0.5787(12) 0.3624(4) 0.088(3) Uani 1 1 d . . . . .
H01N H -0.0194 0.5485 0.3534 0.106 Uiso 1 1 calc R . . . .
C01O C 0.0682(3) 0.0807(10) 0.4645(3) 0.084(2) Uani 1 1 d . . . . .
H01O H 0.0335 0.0404 0.4560 0.100 Uiso 1 1 calc R . . . .
C01P C 0.1061(3) -0.0060(10) 0.4987(4) 0.084(2) Uani 1 1 d . . . . .
H01P H 0.0973 -0.1047 0.5120 0.101 Uiso 1 1 calc R . . . .
C01Q C 0.2761(4) 1.1211(10) 0.6522(4) 0.101(3) Uani 1 1 d . . . . .
H01T H 0.2374 1.1412 0.6483 0.121 Uiso 1 1 calc R . . . .
H01U H 0.2923 1.1910 0.6872 0.121 Uiso 1 1 calc R . . . .
C01R C 0.0263(3) 0.2389(13) 0.3286(4) 0.116(4) Uani 1 1 d . . . . .
H01B H -0.0013 0.2948 0.3017 0.174 Uiso 1 1 calc GR . . . .
H01L H 0.0146 0.1355 0.3343 0.174 Uiso 1 1 calc GR . . . .
H01M H 0.0594 0.2401 0.3040 0.174 Uiso 1 1 calc GR . . . .
C01S C -0.0167(3) 0.3102(14) 0.4386(5) 0.123(4) Uani 1 1 d . . . . .
H01Q H -0.0106 0.3485 0.4861 0.185 Uiso 1 1 calc GR . . . .
H01R H -0.0301 0.2076 0.4403 0.185 Uiso 1 1 calc GR . . . .
H01S H -0.0429 0.3731 0.4129 0.185 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
Cl01 C01Q 1.661(9) . ?
Cl02 C01Q 1.811(9) . ?
O003 C008 1.368(4) . ?
O003 C00F 1.427(5) . ?
O004 C00B 1.370(5) . ?
O004 C00D 1.411(5) . ?
N005 C00J 1.418(6) . ?
N005 C00U 1.390(6) . ?
N005 C010 1.402(6) . ?
N006 C00Q 1.421(5) . ?
N006 C011 1.444(7) . ?
N006 C012 1.393(7) . ?
C007 C00A 1.476(5) . ?
C007 C00C 1.439(5) . ?
C007 C00D 1.357(6) . ?
C008 C00B 1.387(6) . ?
C008 C00E 1.402(6) . ?
N009 C00M 1.133(6) . ?
C00A C00F 1.362(6) . ?
C00A C00G 1.438(6) . ?
C00B C00I 1.405(5) . ?
C00C C00H 1.425(6) . ?
C00C C00N 1.409(6) . ?
C00D C00L 1.404(6) . ?
C00E C00J 1.401(6) . ?
C00E C00M 1.439(6) . ?
C00F C00S 1.397(6) . ?
C00G C00T 1.408(6) . ?
C00G C00Z 1.414(6) . ?
C00H C00O 1.414(6) . ?
C00H C00P 1.413(6) . ?
C00I C00Q 1.403(6) . ?
C00I C00R 1.432(6) . ?
C00J C00Q 1.394(6) . ?
N00K C00R 1.144(6) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.366(6) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.367(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.369(7) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.365(7) . ?
C00T H00T 0.9500 . ?
C00T C01A 1.375(7) . ?
C00U C016 1.480(8) . ?
C00U C017 1.349(8) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.413(7) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.417(7) . ?
C00X H00X 0.9500 . ?
C00Y C010 1.399(7) . ?
C00Y C016 1.458(8) . ?
C00Y C01F 1.393(7) . ?
C00Z C015 1.427(7) . ?
C010 C013 1.395(7) . ?
C011 C01E 1.407(8) . ?
C011 C01L 1.374(7) . ?
C012 C014 1.384(9) . ?
C012 C01B 1.394(7) . ?
C013 H013 0.9500 . ?
C013 C01C 1.387(9) . ?
C014 H014 0.9500 . ?
C014 C01J 1.409(9) . ?
C015 H015 0.9500 . ?
C015 C018 1.371(9) . ?
C016 C01D 1.376(8) . ?
C017 H017 0.9500 . ?
C017 C019 1.409(7) . ?
C018 H018 0.9500 . ?
C018 C01A 1.406(8) . ?
C019 H019 0.9500 . ?
C019 C01H 1.354(9) . ?
C01A H01A 0.9500 . ?
C01B C01M 1.521(11) . ?
C01B C01N 1.415(10) . ?
C01C H01C 0.9500 . ?
C01C C01I 1.379(10) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.398(10) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.392(9) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.367(9) . ?
C01G H01G 0.9500 . ?
C01G C01P 1.378(9) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01K 1.395(11) . ?
C01K H01K 0.9500 . ?
C01K C01N 1.393(12) . ?
C01L C01M 1.480(10) . ?
C01L C01O 1.409(11) . ?
C01M C01R 1.553(9) . ?
C01M C01S 1.544(9) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.369(11) . ?
C01P H01P 0.9500 . ?
C01Q H01T 0.9900 . ?
C01Q H01U 0.9900 . ?
C01R H01B 0.9800 . ?
C01R H01L 0.9800 . ?
C01R H01M 0.9800 . ?
C01S H01Q 0.9800 . ?
C01S H01R 0.9800 . ?
C01S H01S 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
C008 O003 C00F 116.0(3) . . ?
C00B O004 C00D 115.0(3) . . ?
C00U N005 C00J 127.2(4) . . ?
C00U N005 C010 109.7(4) . . ?
C010 N005 C00J 123.1(4) . . ?
C00Q N006 C011 117.6(4) . . ?
C012 N006 C00Q 121.3(5) . . ?
C012 N006 C011 121.0(4) . . ?
C00C C007 C00A 123.0(3) . . ?
C00D C007 C00A 118.8(4) . . ?
C00D C007 C00C 118.1(4) . . ?
O003 C008 C00B 125.0(4) . . ?
O003 C008 C00E 115.9(3) . . ?
C00B C008 C00E 119.0(4) . . ?
C00F C00A C007 119.1(4) . . ?
C00F C00A C00G 117.7(4) . . ?
C00G C00A C007 122.8(4) . . ?
O004 C00B C008 124.4(3) . . ?
O004 C00B C00I 116.5(4) . . ?
C008 C00B C00I 119.1(4) . . ?
C00H C00C C007 118.8(4) . . ?
C00N C00C C007 121.8(4) . . ?
C00N C00C C00H 119.4(4) . . ?
C007 C00D O004 118.8(4) . . ?
C007 C00D C00L 123.6(4) . . ?
C00L C00D O004 117.5(4) . . ?
C008 C00E C00M 117.4(4) . . ?
C00J C00E C008 122.1(4) . . ?
C00J C00E C00M 120.4(4) . . ?
C00A C00F O003 118.2(4) . . ?
C00A C00F C00S 124.4(4) . . ?
C00S C00F O003 117.3(4) . . ?
C00T C00G C00A 121.8(4) . . ?
C00T C00G C00Z 119.6(4) . . ?
C00Z C00G C00A 118.5(4) . . ?
C00O C00H C00C 119.8(4) . . ?
C00P C00H C00C 118.4(4) . . ?
C00P C00H C00O 121.8(4) . . ?
C00B C00I C00R 118.2(4) . . ?
C00Q C00I C00B 121.9(4) . . ?
C00Q C00I C00R 119.8(4) . . ?
C00E C00J N005 119.1(4) . . ?
C00Q C00J N005 121.9(4) . . ?
C00Q C00J C00E 118.9(4) . . ?
C00D C00L H00L 120.5 . . ?
C00O C00L C00D 119.0(4) . . ?
C00O C00L H00L 120.5 . . ?
N009 C00M C00E 178.5(5) . . ?
C00C C00N H00N 119.6 . . ?
C00X C00N C00C 120.7(4) . . ?
C00X C00N H00N 119.6 . . ?
C00H C00O H00O 119.8 . . ?
C00L C00O C00H 120.5(4) . . ?
C00L C00O H00O 119.8 . . ?
C00H C00P H00P 119.5 . . ?
C00V C00P C00H 121.1(4) . . ?
C00V C00P H00P 119.5 . . ?
C00I C00Q N006 120.3(4) . . ?
C00J C00Q N006 120.5(4) . . ?
C00J C00Q C00I 118.9(4) . . ?
N00K C00R C00I 178.1(6) . . ?
C00F C00S H00S 120.8 . . ?
C00W C00S C00F 118.5(4) . . ?
C00W C00S H00S 120.8 . . ?
C00G C00T H00T 119.7 . . ?
C01A C00T C00G 120.6(5) . . ?
C01A C00T H00T 119.7 . . ?
N005 C00U C016 107.1(5) . . ?
C017 C00U N005 131.8(5) . . ?
C017 C00U C016 121.0(5) . . ?
C00P C00V H00V 119.9 . . ?
C00P C00V C00X 120.2(4) . . ?
C00X C00V H00V 119.9 . . ?
C00S C00W H00W 119.8 . . ?
C00S C00W C00Z 120.4(4) . . ?
C00Z C00W H00W 119.8 . . ?
C00N C00X C00V 120.2(5) . . ?
C00N C00X H00X 119.9 . . ?
C00V C00X H00X 119.9 . . ?
C010 C00Y C016 107.2(4) . . ?
C01F C00Y C010 119.4(5) . . ?
C01F C00Y C016 133.4(5) . . ?
C00G C00Z C00W 120.3(4) . . ?
C00G C00Z C015 118.4(5) . . ?
C00W C00Z C015 121.3(5) . . ?
C00Y C010 N005 109.9(4) . . ?
C013 C010 N005 129.0(5) . . ?
C013 C010 C00Y 121.1(5) . . ?
C01E C011 N006 118.4(4) . . ?
C01L C011 N006 119.7(6) . . ?
C01L C011 C01E 121.9(6) . . ?
N006 C012 C01B 119.0(6) . . ?
C014 C012 N006 120.1(5) . . ?
C014 C012 C01B 120.8(6) . . ?
C010 C013 H013 121.3 . . ?
C01C C013 C010 117.3(5) . . ?
C01C C013 H013 121.3 . . ?
C012 C014 H014 118.4 . . ?
C012 C014 C01J 123.1(6) . . ?
C01J C014 H014 118.4 . . ?
C00Z C015 H015 119.5 . . ?
C018 C015 C00Z 121.0(5) . . ?
C018 C015 H015 119.5 . . ?
C00Y C016 C00U 106.1(4) . . ?
C01D C016 C00U 119.1(6) . . ?
C01D C016 C00Y 134.7(6) . . ?
C00U C017 H017 120.7 . . ?
C00U C017 C019 118.6(6) . . ?
C019 C017 H017 120.7 . . ?
C015 C018 H018 120.1 . . ?
C015 C018 C01A 119.9(5) . . ?
C01A C018 H018 120.1 . . ?
C017 C019 H019 120.0 . . ?
C01H C019 C017 120.1(7) . . ?
C01H C019 H019 120.0 . . ?
C00T C01A C018 120.6(5) . . ?
C00T C01A H01A 119.7 . . ?
C018 C01A H01A 119.7 . . ?
C012 C01B C01M 123.6(6) . . ?
C012 C01B C01N 116.1(7) . . ?
C01N C01B C01M 120.1(6) . . ?
C013 C01C H01C 119.0 . . ?
C01I C01C C013 122.0(6) . . ?
C01I C01C H01C 119.0 . . ?
C016 C01D H01D 121.4 . . ?
C016 C01D C01H 117.1(6) . . ?
C01H C01D H01D 121.4 . . ?
C011 C01E H01E 119.4 . . ?
C01G C01E C011 121.2(6) . . ?
C01G C01E H01E 119.4 . . ?
C00Y C01F H01F 120.1 . . ?
C01I C01F C00Y 119.8(6) . . ?
C01I C01F H01F 120.1 . . ?
C01E C01G H01G 121.4 . . ?
C01P C01G C01E 117.2(7) . . ?
C01P C01G H01G 121.4 . . ?
C019 C01H C01D 124.1(6) . . ?
C019 C01H H01H 118.0 . . ?
C01D C01H H01H 118.0 . . ?
C01C C01I H01I 119.9 . . ?
C01F C01I C01C 120.2(6) . . ?
C01F C01I H01I 119.9 . . ?
C014 C01J H01J 121.7 . . ?
C01K C01J C014 116.7(8) . . ?
C01K C01J H01J 121.7 . . ?
C01J C01K H01K 119.9 . . ?
C01N C01K C01J 120.1(7) . . ?
C01N C01K H01K 119.9 . . ?
C011 C01L C01M 123.8(7) . . ?
C011 C01L C01O 115.4(7) . . ?
C01O C01L C01M 120.7(6) . . ?
C01B C01M C01R 108.5(7) . . ?
C01B C01M C01S 109.0(7) . . ?
C01L C01M C01B 111.0(5) . . ?
C01L C01M C01R 108.9(7) . . ?
C01L C01M C01S 111.1(7) . . ?
C01S C01M C01R 108.2(6) . . ?
C01B C01N H01N 118.4 . . ?
C01K C01N C01B 123.2(7) . . ?
C01K C01N H01N 118.4 . . ?
C01L C01O H01O 118.4 . . ?
C01P C01O C01L 123.2(6) . . ?
C01P C01O H01O 118.4 . . ?
C01G C01P H01P 119.4 . . ?
C01O C01P C01G 121.1(7) . . ?
C01O C01P H01P 119.4 . . ?
Cl01 C01Q Cl02 114.6(4) . . ?
Cl01 C01Q H01T 108.6 . . ?
Cl01 C01Q H01U 108.6 . . ?
Cl02 C01Q H01T 108.6 . . ?
Cl02 C01Q H01U 108.6 . . ?
H01T C01Q H01U 107.6 . . ?
C01M C01R H01B 109.5 . . ?
C01M C01R H01L 109.5 . . ?
C01M C01R H01M 109.5 . . ?
H01B C01R H01L 109.5 . . ?
H01B C01R H01M 109.5 . . ?
H01L C01R H01M 109.5 . . ?
C01M C01S H01Q 109.5 . . ?
C01M C01S H01R 109.5 . . ?
C01M C01S H01S 109.5 . . ?
H01Q C01S H01R 109.5 . . ?
H01Q C01S H01S 109.5 . . ?
H01R C01S H01S 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_(S)-CzACN-SCer
_database_code_depnum_ccdc_archive 'CCDC 2092971'
loop_
_audit_author_name
_audit_author_address
'Bingjia Xu'
;South China Normal University
China
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        (S)-CzACN-SCer
_chemical_formula_moiety         'C55 H34 N4 O2, C4 H8 O2'
_chemical_formula_sum            'C59 H42 N4 O4'
_chemical_formula_weight         870.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     R-CzACN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9114(3)
_cell_length_b                   16.3200(5)
_cell_length_c                   26.1644(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4659.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    293.3(4)
_cell_measurement_theta_max      73.7650
_cell_measurement_theta_min      4.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14493
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.794
_diffrn_reflns_theta_min         4.331
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.3(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00   30.42    --  -38.50 -37.00 -30.00   92
  2  ω      1.00  77.00   1.00   30.42    --   43.56 -99.00-180.00   76
  3  ω     43.00 123.00   1.00   47.50    --  107.38 -45.00-150.00   80
  4  ω     33.00 104.00   1.00   47.50    --  107.38 -94.00  90.00   71
  5  ω     35.00  94.00   1.00   47.50    --  107.38 -94.00-180.00   59
  6  ω     38.00 141.00   1.00   47.50    --  107.38 -15.00 -90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030330000
_diffrn_orient_matrix_UB_12      -0.0665331000
_diffrn_orient_matrix_UB_13      -0.0418056000
_diffrn_orient_matrix_UB_21      0.0264077000
_diffrn_orient_matrix_UB_22      0.0661572000
_diffrn_orient_matrix_UB_23      -0.0405322000
_diffrn_orient_matrix_UB_31      0.1385834000
_diffrn_orient_matrix_UB_32      -0.0109585000
_diffrn_orient_matrix_UB_33      0.0086586000
_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         0.766
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                7002
_reflns_number_total             9084
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.055
_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)+(0.0747P)²+0.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01U(H01Z,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X), C013(H013),
 C014(H014), C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01T(H01W)
2.c Idealised Me refined as rotating group:
 C01Q(H01Q,H01R,H01S), C01R(H01X,H01Y,H), C01S(H01T,H01U,H01V), C01V(H01,HB,HC)
;
_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
O001 O 0.5530(3) 0.58692(17) 0.59981(10) 0.0512(7) Uani 1 1 d . . . . .
O002 O 0.3795(3) 0.49562(18) 0.66021(10) 0.0530(7) Uani 1 1 d . . . . .
N003 N 0.3328(3) 0.5117(2) 0.44792(13) 0.0544(8) Uani 1 1 d . . . . .
N004 N 0.1647(3) 0.4181(2) 0.50824(15) 0.0572(9) Uani 1 1 d . . . . .
O005 O 0.1141(4) 0.7599(3) 0.62983(15) 0.0847(11) Uani 1 1 d . . . . .
C006 C 0.2755(4) 0.5827(3) 0.42678(16) 0.0528(10) Uani 1 1 d . . . . .
C007 C 0.4578(4) 0.5438(2) 0.57898(15) 0.0458(8) Uani 1 1 d . . . . .
C008 C 0.3739(4) 0.5005(2) 0.60845(15) 0.0460(8) Uani 1 1 d . . . . .
O009 O 0.1927(5) 0.6597(3) 0.58251(16) 0.0949(13) Uani 1 1 d . . . . .
C00A C 0.4417(4) 0.5475(3) 0.52663(15) 0.0489(9) Uani 1 1 d . . . . .
C00B C 0.3919(4) 0.5698(3) 0.68767(15) 0.0506(9) Uani 1 1 d . . . . .
C00C C 0.6329(3) 0.5441(2) 0.63260(15) 0.0477(9) Uani 1 1 d . . . . .
C00D C 0.6133(4) 0.5475(2) 0.68421(16) 0.0479(9) Uani 1 1 d . . . . .
C00E C 0.5249(4) 0.5954(3) 0.49657(16) 0.0555(10) Uani 1 1 d . . . . .
C00F C 0.2794(4) 0.4574(3) 0.58377(16) 0.0502(9) Uani 1 1 d . . . . .
C00G C 0.6957(4) 0.5045(3) 0.71708(17) 0.0532(10) Uani 1 1 d . . . . .
C00H C 0.3451(4) 0.5062(3) 0.50180(16) 0.0511(9) Uani 1 1 d . . . . .
C00I C 0.0545(4) 0.4565(3) 0.49490(17) 0.0539(10) Uani 1 1 d . . . . .
N00J N 0.5916(5) 0.6344(3) 0.47322(17) 0.0781(12) Uani 1 1 d . . . . .
C00K C 0.5155(5) 0.6662(3) 0.73383(15) 0.0574(11) Uani 1 1 d . . . . .
C00L C 0.1693(4) 0.3418(3) 0.48467(17) 0.0558(10) Uani 1 1 d . . . . .
C00M C 0.2646(4) 0.4600(3) 0.53078(16) 0.0506(9) Uani 1 1 d . . . . .
C00N C 0.5055(4) 0.5938(3) 0.70334(15) 0.0502(9) Uani 1 1 d . . . . .
C00O C 0.2515(4) 0.5850(3) 0.37515(17) 0.0578(10) Uani 1 1 d . . . . .
C00P C 0.7321(4) 0.5044(3) 0.61083(18) 0.0584(11) Uani 1 1 d . . . . .
H00P H 0.7433 0.5045 0.5756 0.070 Uiso 1 1 calc R . . . .
C00Q C 0.3997(4) 0.4593(3) 0.41624(18) 0.0566(10) Uani 1 1 d . . . . .
C00R C 0.1951(4) 0.4115(3) 0.61467(18) 0.0593(11) Uani 1 1 d . . . . .
C00S C 0.6788(4) 0.5000(3) 0.77049(18) 0.0636(12) Uani 1 1 d . . . . .
H00S H 0.6122 0.5264 0.7854 0.076 Uiso 1 1 calc R . . . .
C00T C 0.2851(4) 0.6130(3) 0.69958(18) 0.0625(12) Uani 1 1 d . . . . .
H00T H 0.2091 0.5950 0.6879 0.075 Uiso 1 1 calc R . . . .
C00U C 0.2040(5) 0.7229(4) 0.60465(19) 0.0702(13) Uani 1 1 d . . . . .
N00V N 0.1297(5) 0.3750(3) 0.6396(2) 0.0888(15) Uani 1 1 d . . . . .
C00W C 0.2944(5) 0.6824(3) 0.72874(18) 0.0691(14) Uani 1 1 d . . . . .
H00W H 0.2240 0.7117 0.7369 0.083 Uiso 1 1 calc R . . . .
C00X C 0.6299(6) 0.6966(3) 0.75109(18) 0.0693(13) Uani 1 1 d . . . . .
H00X H 0.7019 0.6691 0.7430 0.083 Uiso 1 1 calc R . . . .
C00Y C 0.7975(4) 0.4632(3) 0.69474(19) 0.0608(11) Uani 1 1 d . . . . .
C00Z C 0.3786(5) 0.4615(3) 0.36380(18) 0.0652(12) Uani 1 1 d . . . . .
C010 C 0.4079(5) 0.7102(3) 0.74641(17) 0.0657(12) Uani 1 1 d . . . . .
C011 C 0.2735(5) 0.5114(4) 0.34224(19) 0.0666(12) Uani 1 1 d . . . . .
C012 C 0.0626(4) 0.3289(3) 0.45603(19) 0.0619(11) Uani 1 1 d . . . . .
C013 C 0.2441(5) 0.6483(3) 0.4584(2) 0.0683(13) Uani 1 1 d . . . . .
H013 H 0.2610 0.6457 0.4932 0.082 Uiso 1 1 calc R . . . .
C014 C 0.2617(5) 0.2830(3) 0.4870(2) 0.0795(15) Uani 1 1 d . . . . .
H014 H 0.3326 0.2910 0.5060 0.095 Uiso 1 1 calc R . . . .
C015 C 0.8135(4) 0.4649(3) 0.6421(2) 0.0661(12) Uani 1 1 d . . . . .
H015 H 0.8809 0.4386 0.6278 0.079 Uiso 1 1 calc R . . . .
C016 C 0.0105(5) 0.5322(3) 0.5097(2) 0.0696(13) Uani 1 1 d . . . . .
H016 H 0.0544 0.5662 0.5316 0.084 Uiso 1 1 calc R . . . .
C017 C -0.0113(4) 0.4037(3) 0.46296(19) 0.0643(12) Uani 1 1 d . . . . .
C018 C 0.4159(8) 0.7824(4) 0.7758(2) 0.0896(19) Uani 1 1 d . . . . .
H018 H 0.3455 0.8118 0.7839 0.108 Uiso 1 1 calc R . . . .
C019 C -0.1675(5) 0.5026(4) 0.4578(2) 0.0792(15) Uani 1 1 d . . . . .
H019 H -0.2432 0.5192 0.4452 0.095 Uiso 1 1 calc R . . . .
C01A C 0.4871(5) 0.4053(3) 0.4365(2) 0.0741(14) Uani 1 1 d . . . . .
H01A H 0.5018 0.4056 0.4715 0.089 Uiso 1 1 calc R . . . .
C01B C 0.0470(6) 0.2578(4) 0.4291(2) 0.0841(16) Uani 1 1 d . . . . .
H01B H -0.0232 0.2492 0.4097 0.101 Uiso 1 1 calc R . . . .
C01C C 0.1879(6) 0.7173(4) 0.4382(2) 0.0825(16) Uani 1 1 d . . . . .
H01C H 0.1682 0.7614 0.4591 0.099 Uiso 1 1 calc R . . . .
C01D C -0.1236(5) 0.4281(4) 0.4439(2) 0.0775(15) Uani 1 1 d . . . . .
H01D H -0.1681 0.3943 0.4222 0.093 Uiso 1 1 calc R . . . .
C01E C 0.7588(5) 0.4575(4) 0.8005(2) 0.0830(17) Uani 1 1 d . . . . .
H01E H 0.7468 0.4555 0.8356 0.100 Uiso 1 1 calc R . . . .
C01F C -0.1034(6) 0.5549(4) 0.4900(2) 0.0837(16) Uani 1 1 d . . . . .
H01F H -0.1366 0.6055 0.4985 0.100 Uiso 1 1 calc R . . . .
C01G C 0.1930(5) 0.6562(4) 0.3560(2) 0.0789(15) Uani 1 1 d . . . . .
H01G H 0.1752 0.6598 0.3213 0.095 Uiso 1 1 calc R . . . .
C01H C 0.8774(5) 0.4195(4) 0.7277(2) 0.0800(16) Uani 1 1 d . . . . .
H01H H 0.9443 0.3919 0.7139 0.096 Uiso 1 1 calc R . . . .
C01I C 0.8583(5) 0.4170(5) 0.7787(3) 0.092(2) Uani 1 1 d . . . . .
H01I H 0.9122 0.3880 0.7995 0.110 Uiso 1 1 calc R . . . .
C01J C 0.5505(6) 0.3528(4) 0.4064(3) 0.102(2) Uani 1 1 d . . . . .
H01J H 0.6065 0.3162 0.4204 0.122 Uiso 1 1 calc R . . . .
C01K C 0.6338(8) 0.7667(4) 0.7798(2) 0.0882(19) Uani 1 1 d . . . . .
H01K H 0.7091 0.7861 0.7912 0.106 Uiso 1 1 calc R . . . .
C01L C 0.5289(9) 0.8091(4) 0.7922(2) 0.100(2) Uani 1 1 d . . . . .
H01L H 0.5344 0.8563 0.8120 0.120 Uiso 1 1 calc R . . . .
C01M C 0.2414(6) 0.2113(4) 0.4591(3) 0.097(2) Uani 1 1 d . . . . .
H01M H 0.3006 0.1703 0.4594 0.116 Uiso 1 1 calc R . . . .
C01N C 0.4463(7) 0.4076(5) 0.3334(3) 0.103(2) Uani 1 1 d . . . . .
H01N H 0.4341 0.4076 0.2982 0.124 Uiso 1 1 calc R . . . .
C01O C 0.1623(6) 0.7193(4) 0.3874(2) 0.0895(18) Uani 1 1 d . . . . .
H01O H 0.1228 0.7649 0.3738 0.107 Uiso 1 1 calc R . . . .
C01P C 0.1367(7) 0.1999(4) 0.4313(3) 0.103(2) Uani 1 1 d . . . . .
H01P H 0.1264 0.1511 0.4135 0.123 Uiso 1 1 calc R . . . .
C01Q C 0.1563(6) 0.4582(4) 0.3428(3) 0.0937(19) Uani 1 1 d . . . . .
H01Q H 0.1386 0.4417 0.3773 0.140 Uiso 1 1 calc GR . . . .
H01R H 0.1686 0.4106 0.3220 0.140 Uiso 1 1 calc GR . . . .
H01S H 0.0888 0.4895 0.3296 0.140 Uiso 1 1 calc GR . . . .
C01R C 0.3186(6) 0.7700(4) 0.6070(3) 0.0950(19) Uani 1 1 d . . . . .
H01X H 0.3217 0.8078 0.5789 0.143 Uiso 1 1 calc GR . . . .
H01Y H 0.3871 0.7332 0.6051 0.143 Uiso 1 1 calc GR . . . .
H H 0.3219 0.7998 0.6386 0.143 Uiso 1 1 calc GR . . . .
C01S C 0.2997(7) 0.5380(4) 0.2873(2) 0.0905(18) Uani 1 1 d . . . . .
H01T H 0.2295 0.5661 0.2737 0.136 Uiso 1 1 calc GR . . . .
H01U H 0.3169 0.4907 0.2667 0.136 Uiso 1 1 calc GR . . . .
H01V H 0.3692 0.5741 0.2868 0.136 Uiso 1 1 calc GR . . . .
C01T C 0.5298(8) 0.3549(5) 0.3541(3) 0.122(3) Uani 1 1 d . . . . .
H01W H 0.5735 0.3199 0.3328 0.146 Uiso 1 1 calc R . . . .
C01U C -0.0081(7) 0.7265(7) 0.6259(4) 0.132(3) Uani 1 1 d . . . . .
H01Z H -0.0649 0.7704 0.6179 0.158 Uiso 1 1 calc R . . . .
HA H -0.0104 0.6876 0.5979 0.158 Uiso 1 1 calc R . . . .
C01V C -0.0468(8) 0.6869(7) 0.6713(5) 0.171(5) Uani 1 1 d . . . . .
H01 H -0.1345 0.6827 0.6715 0.256 Uiso 1 1 calc GR . . . .
HB H -0.0205 0.7182 0.7004 0.256 Uiso 1 1 calc GR . . . .
HC H -0.0115 0.6331 0.6729 0.256 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
O001 C007 1.368(5) . ?
O001 C00C 1.408(5) . ?
O002 C008 1.358(5) . ?
O002 C00B 1.414(5) . ?
N003 C006 1.428(5) . ?
N003 C00H 1.419(5) . ?
N003 C00Q 1.396(6) . ?
N004 C00I 1.401(5) . ?
N004 C00L 1.389(6) . ?
N004 C00M 1.416(5) . ?
O005 C00U 1.327(7) . ?
O005 C01U 1.444(9) . ?
C006 C00O 1.377(6) . ?
C006 C013 1.395(7) . ?
C007 C008 1.390(6) . ?
C007 C00A 1.382(5) . ?
C008 C00F 1.406(6) . ?
O009 C00U 1.189(7) . ?
C00A C00E 1.433(6) . ?
C00A C00H 1.410(6) . ?
C00B C00N 1.363(6) . ?
C00B C00T 1.398(6) . ?
C00C C00D 1.368(6) . ?
C00C C00P 1.385(6) . ?
C00D C00G 1.429(6) . ?
C00D C00N 1.484(6) . ?
C00E N00J 1.144(6) . ?
C00F C00M 1.396(6) . ?
C00F C00R 1.435(6) . ?
C00G C00S 1.411(6) . ?
C00G C00Y 1.425(7) . ?
C00H C00M 1.384(6) . ?
C00I C016 1.381(7) . ?
C00I C017 1.398(6) . ?
C00K C00N 1.430(6) . ?
C00K C00X 1.416(7) . ?
C00K C010 1.415(7) . ?
C00L C012 1.401(6) . ?
C00L C014 1.393(7) . ?
C00O C011 1.497(7) . ?
C00O C01G 1.418(7) . ?
C00P H00P 0.9300 . ?
C00P C015 1.369(7) . ?
C00Q C00Z 1.392(7) . ?
C00Q C01A 1.402(7) . ?
C00R N00V 1.135(6) . ?
C00S H00S 0.9300 . ?
C00S C01E 1.363(7) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.370(7) . ?
C00U C01R 1.469(9) . ?
C00W H00W 0.9300 . ?
C00W C010 1.397(8) . ?
C00X H00X 0.9300 . ?
C00X C01K 1.369(7) . ?
C00Y C015 1.388(7) . ?
C00Y C01H 1.419(7) . ?
C00Z C011 1.515(7) . ?
C00Z C01N 1.397(8) . ?
C010 C018 1.410(7) . ?
C011 C01Q 1.545(8) . ?
C011 C01S 1.530(8) . ?
C012 C017 1.475(7) . ?
C012 C01B 1.369(7) . ?
C013 H013 0.9300 . ?
C013 C01C 1.387(7) . ?
C014 H014 0.9300 . ?
C014 C01M 1.398(8) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01F 1.395(8) . ?
C017 C01D 1.382(7) . ?
C018 H018 0.9300 . ?
C018 C01L 1.376(11) . ?
C019 H019 0.9300 . ?
C019 C01D 1.355(9) . ?
C019 C01F 1.389(9) . ?
C01A H01A 0.9300 . ?
C01A C01J 1.355(8) . ?
C01B H01B 0.9300 . ?
C01B C01P 1.362(9) . ?
C01C H01C 0.9300 . ?
C01C C01O 1.358(8) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01I 1.394(9) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01O 1.360(9) . ?
C01H H01H 0.9300 . ?
C01H C01I 1.351(8) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01T 1.387(10) . ?
C01K H01K 0.9300 . ?
C01K C01L 1.376(11) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01P 1.366(9) . ?
C01N H01N 0.9300 . ?
C01N C01T 1.365(11) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9600 . ?
C01Q H01R 0.9600 . ?
C01Q H01S 0.9600 . ?
C01R H01X 0.9600 . ?
C01R H01Y 0.9600 . ?
C01R H 0.9600 . ?
C01S H01T 0.9600 . ?
C01S H01U 0.9600 . ?
C01S H01V 0.9600 . ?
C01T H01W 0.9300 . ?
C01U H01Z 0.9700 . ?
C01U HA 0.9700 . ?
C01U C01V 1.418(13) . ?
C01V H01 0.9600 . ?
C01V HB 0.9600 . ?
C01V HC 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
C007 O001 C00C 117.3(3) . . ?
C008 O002 C00B 117.4(3) . . ?
C00H N003 C006 118.5(3) . . ?
C00Q N003 C006 119.7(4) . . ?
C00Q N003 C00H 120.1(3) . . ?
C00I N004 C00M 123.3(3) . . ?
C00L N004 C00I 108.8(3) . . ?
C00L N004 C00M 126.1(4) . . ?
C00U O005 C01U 118.4(5) . . ?
C00O C006 N003 119.0(4) . . ?
C00O C006 C013 121.0(4) . . ?
C013 C006 N003 120.0(4) . . ?
O001 C007 C008 122.7(3) . . ?
O001 C007 C00A 118.0(4) . . ?
C00A C007 C008 119.2(4) . . ?
O002 C008 C007 123.6(3) . . ?
O002 C008 C00F 117.5(3) . . ?
C007 C008 C00F 118.9(4) . . ?
C007 C00A C00E 119.2(4) . . ?
C007 C00A C00H 122.1(4) . . ?
C00H C00A C00E 118.8(4) . . ?
C00N C00B O002 119.1(4) . . ?
C00N C00B C00T 123.1(4) . . ?
C00T C00B O002 117.7(4) . . ?
C00D C00C O001 118.9(4) . . ?
C00D C00C C00P 123.2(4) . . ?
C00P C00C O001 117.8(4) . . ?
C00C C00D C00G 118.4(4) . . ?
C00C C00D C00N 118.5(4) . . ?
C00G C00D C00N 123.1(4) . . ?
N00J C00E C00A 178.9(5) . . ?
C008 C00F C00R 118.2(4) . . ?
C00M C00F C008 121.7(4) . . ?
C00M C00F C00R 120.1(4) . . ?
C00S C00G C00D 122.6(4) . . ?
C00S C00G C00Y 118.9(4) . . ?
C00Y C00G C00D 118.4(4) . . ?
C00A C00H N003 119.9(4) . . ?
C00M C00H N003 121.2(4) . . ?
C00M C00H C00A 118.8(4) . . ?
C016 C00I N004 129.0(4) . . ?
C016 C00I C017 122.7(4) . . ?
C017 C00I N004 108.3(4) . . ?
C00X C00K C00N 122.3(5) . . ?
C010 C00K C00N 119.0(4) . . ?
C010 C00K C00X 118.6(4) . . ?
N004 C00L C012 110.0(4) . . ?
N004 C00L C014 128.6(4) . . ?
C014 C00L C012 121.4(4) . . ?
C00F C00M N004 119.2(4) . . ?
C00H C00M N004 121.6(4) . . ?
C00H C00M C00F 119.2(4) . . ?
C00B C00N C00D 118.2(4) . . ?
C00B C00N C00K 118.4(4) . . ?
C00K C00N C00D 123.2(4) . . ?
C006 C00O C011 120.8(4) . . ?
C006 C00O C01G 117.1(5) . . ?
C01G C00O C011 121.8(4) . . ?
C00C C00P H00P 120.6 . . ?
C015 C00P C00C 118.8(4) . . ?
C015 C00P H00P 120.6 . . ?
N003 C00Q C01A 121.0(4) . . ?
C00Z C00Q N003 118.8(4) . . ?
C00Z C00Q C01A 120.1(5) . . ?
N00V C00R C00F 179.1(5) . . ?
C00G C00S H00S 119.6 . . ?
C01E C00S C00G 120.8(5) . . ?
C01E C00S H00S 119.6 . . ?
C00B C00T H00T 120.7 . . ?
C00W C00T C00B 118.6(5) . . ?
C00W C00T H00T 120.7 . . ?
O005 C00U C01R 111.7(5) . . ?
O009 C00U O005 124.1(6) . . ?
O009 C00U C01R 124.2(6) . . ?
C00T C00W H00W 119.4 . . ?
C00T C00W C010 121.2(5) . . ?
C010 C00W H00W 119.4 . . ?
C00K C00X H00X 120.2 . . ?
C01K C00X C00K 119.7(6) . . ?
C01K C00X H00X 120.2 . . ?
C015 C00Y C00G 119.7(4) . . ?
C015 C00Y C01H 122.4(5) . . ?
C01H C00Y C00G 117.9(5) . . ?
C00Q C00Z C011 120.4(4) . . ?
C00Q C00Z C01N 117.2(5) . . ?
C01N C00Z C011 121.8(5) . . ?
C00W C010 C00K 119.6(4) . . ?
C00W C010 C018 120.4(6) . . ?
C018 C010 C00K 120.0(6) . . ?
C00O C011 C00Z 109.7(4) . . ?
C00O C011 C01Q 108.2(4) . . ?
C00O C011 C01S 110.0(5) . . ?
C00Z C011 C01Q 108.8(5) . . ?
C00Z C011 C01S 111.2(5) . . ?
C01S C011 C01Q 108.9(5) . . ?
C00L C012 C017 105.3(4) . . ?
C01B C012 C00L 120.5(5) . . ?
C01B C012 C017 134.2(5) . . ?
C006 C013 H013 119.8 . . ?
C01C C013 C006 120.4(5) . . ?
C01C C013 H013 119.8 . . ?
C00L C014 H014 121.9 . . ?
C00L C014 C01M 116.1(5) . . ?
C01M C014 H014 121.9 . . ?
C00P C015 C00Y 121.4(5) . . ?
C00P C015 H015 119.3 . . ?
C00Y C015 H015 119.3 . . ?
C00I C016 H016 121.9 . . ?
C00I C016 C01F 116.3(5) . . ?
C01F C016 H016 121.9 . . ?
C00I C017 C012 107.6(4) . . ?
C01D C017 C00I 119.5(5) . . ?
C01D C017 C012 132.8(5) . . ?
C010 C018 H018 120.3 . . ?
C01L C018 C010 119.3(7) . . ?
C01L C018 H018 120.3 . . ?
C01D C019 H019 118.8 . . ?
C01D C019 C01F 122.4(5) . . ?
C01F C019 H019 118.8 . . ?
C00Q C01A H01A 119.2 . . ?
C01J C01A C00Q 121.7(6) . . ?
C01J C01A H01A 119.2 . . ?
C012 C01B H01B 120.8 . . ?
C01P C01B C012 118.4(6) . . ?
C01P C01B H01B 120.8 . . ?
C013 C01C H01C 120.5 . . ?
C01O C01C C013 118.9(6) . . ?
C01O C01C H01C 120.5 . . ?
C017 C01D H01D 120.8 . . ?
C019 C01D C017 118.4(5) . . ?
C019 C01D H01D 120.8 . . ?
C00S C01E H01E 119.8 . . ?
C00S C01E C01I 120.4(5) . . ?
C01I C01E H01E 119.8 . . ?
C016 C01F H01F 119.7 . . ?
C019 C01F C016 120.7(6) . . ?
C019 C01F H01F 119.7 . . ?
C00O C01G H01G 119.4 . . ?
C01O C01G C00O 121.2(5) . . ?
C01O C01G H01G 119.4 . . ?
C00Y C01H H01H 119.3 . . ?
C01I C01H C00Y 121.4(6) . . ?
C01I C01H H01H 119.3 . . ?
C01E C01I H01I 119.7 . . ?
C01H C01I C01E 120.6(5) . . ?
C01H C01I H01I 119.7 . . ?
C01A C01J H01J 120.8 . . ?
C01A C01J C01T 118.3(6) . . ?
C01T C01J H01J 120.8 . . ?
C00X C01K H01K 119.2 . . ?
C00X C01K C01L 121.6(7) . . ?
C01L C01K H01K 119.2 . . ?
C018 C01L H01L 119.6 . . ?
C01K C01L C018 120.8(5) . . ?
C01K C01L H01L 119.6 . . ?
C014 C01M H01M 119.2 . . ?
C01P C01M C014 121.6(6) . . ?
C01P C01M H01M 119.2 . . ?
C00Z C01N H01N 119.2 . . ?
C01T C01N C00Z 121.6(6) . . ?
C01T C01N H01N 119.2 . . ?
C01C C01O C01G 121.5(6) . . ?
C01C C01O H01O 119.3 . . ?
C01G C01O H01O 119.3 . . ?
C01B C01P C01M 122.0(6) . . ?
C01B C01P H01P 119.0 . . ?
C01M C01P H01P 119.0 . . ?
C011 C01Q H01Q 109.5 . . ?
C011 C01Q H01R 109.5 . . ?
C011 C01Q H01S 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
H01Q C01Q H01S 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
C00U C01R H01X 109.5 . . ?
C00U C01R H01Y 109.5 . . ?
C00U C01R H 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
H01X C01R H 109.5 . . ?
H01Y C01R H 109.5 . . ?
C011 C01S H01T 109.5 . . ?
C011 C01S H01U 109.5 . . ?
C011 C01S H01V 109.5 . . ?
H01T C01S H01U 109.5 . . ?
H01T C01S H01V 109.5 . . ?
H01U C01S H01V 109.5 . . ?
C01J C01T H01W 119.5 . . ?
C01N C01T C01J 121.1(6) . . ?
C01N C01T H01W 119.5 . . ?
O005 C01U H01Z 109.0 . . ?
O005 C01U HA 109.0 . . ?
H01Z C01U HA 107.8 . . ?
C01V C01U O005 112.8(7) . . ?
C01V C01U H01Z 109.0 . . ?
C01V C01U HA 109.0 . . ?
C01U C01V H01 109.5 . . ?
C01U C01V HB 109.5 . . ?
C01U C01V HC 109.5 . . ?
H01 C01V HB 109.5 . . ?
H01 C01V HC 109.5 . . ?
HB C01V HC 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
O001 C007 C008 O002 -1.2(6) . . . . ?
O001 C007 C008 C00F -179.5(4) . . . . ?
O001 C007 C00A C00E 0.3(6) . . . . ?
O001 C007 C00A C00H -179.0(4) . . . . ?
O001 C00C C00D C00G -179.4(3) . . . . ?
O001 C00C C00D C00N 2.2(5) . . . . ?
O001 C00C C00P C015 177.7(4) . . . . ?
O002 C008 C00F C00M 178.7(4) . . . . ?
O002 C008 C00F C00R 0.3(6) . . . . ?
O002 C00B C00N C00D 9.0(5) . . . . ?
O002 C00B C00N C00K -176.1(3) . . . . ?
O002 C00B C00T C00W 176.2(4) . . . . ?
N003 C006 C00O C011 6.0(7) . . . . ?
N003 C006 C00O C01G 179.1(4) . . . . ?
N003 C006 C013 C01C -179.7(5) . . . . ?
N003 C00H C00M N004 -1.8(6) . . . . ?
N003 C00H C00M C00F -179.2(4) . . . . ?
N003 C00Q C00Z C011 -8.1(7) . . . . ?
N003 C00Q C00Z C01N -179.3(5) . . . . ?
N003 C00Q C01A C01J 178.3(5) . . . . ?
N004 C00I C016 C01F 179.7(5) . . . . ?
N004 C00I C017 C012 -0.3(5) . . . . ?
N004 C00I C017 C01D -179.2(5) . . . . ?
N004 C00L C012 C017 0.3(5) . . . . ?
N004 C00L C012 C01B 179.6(5) . . . . ?
N004 C00L C014 C01M -179.9(5) . . . . ?
C006 N003 C00H C00A -81.0(5) . . . . ?
C006 N003 C00H C00M 99.9(5) . . . . ?
C006 N003 C00Q C00Z -20.1(6) . . . . ?
C006 N003 C00Q C01A 159.8(4) . . . . ?
C006 C00O C011 C00Z -30.5(6) . . . . ?
C006 C00O C011 C01Q 88.0(6) . . . . ?
C006 C00O C011 C01S -153.1(5) . . . . ?
C006 C00O C01G C01O 0.1(9) . . . . ?
C006 C013 C01C C01O 1.1(9) . . . . ?
C007 O001 C00C C00D -95.4(4) . . . . ?
C007 O001 C00C C00P 88.2(4) . . . . ?
C007 C008 C00F C00M -2.9(6) . . . . ?
C007 C008 C00F C00R 178.6(4) . . . . ?
C007 C00A C00H N003 -179.8(4) . . . . ?
C007 C00A C00H C00M -0.7(6) . . . . ?
C008 O002 C00B C00N -97.4(4) . . . . ?
C008 O002 C00B C00T 85.7(5) . . . . ?
C008 C007 C00A C00E 177.0(4) . . . . ?
C008 C007 C00A C00H -2.3(6) . . . . ?
C008 C00F C00M N004 -177.4(4) . . . . ?
C008 C00F C00M C00H 0.0(6) . . . . ?
C00A C007 C008 O002 -177.8(4) . . . . ?
C00A C007 C008 C00F 4.0(6) . . . . ?
C00A C00H C00M N004 179.1(4) . . . . ?
C00A C00H C00M C00F 1.8(6) . . . . ?
C00B O002 C008 C007 50.4(5) . . . . ?
C00B O002 C008 C00F -131.3(4) . . . . ?
C00B C00T C00W C010 0.1(7) . . . . ?
C00C O001 C007 C008 54.9(5) . . . . ?
C00C O001 C007 C00A -128.5(4) . . . . ?
C00C C00D C00G C00S -175.9(4) . . . . ?
C00C C00D C00G C00Y 2.8(6) . . . . ?
C00C C00D C00N C00B 59.6(5) . . . . ?
C00C C00D C00N C00K -115.0(4) . . . . ?
C00C C00P C015 C00Y 0.8(8) . . . . ?
C00D C00C C00P C015 1.5(7) . . . . ?
C00D C00G C00S C01E 179.2(5) . . . . ?
C00D C00G C00Y C015 -0.7(7) . . . . ?
C00D C00G C00Y C01H -178.8(4) . . . . ?
C00E C00A C00H N003 0.9(6) . . . . ?
C00E C00A C00H C00M -180.0(4) . . . . ?
C00G C00D C00N C00B -118.7(4) . . . . ?
C00G C00D C00N C00K 66.7(6) . . . . ?
C00G C00S C01E C01I -0.6(9) . . . . ?
C00G C00Y C015 C00P -1.1(8) . . . . ?
C00G C00Y C01H C01I -0.2(8) . . . . ?
C00H N003 C006 C00O -173.3(4) . . . . ?
C00H N003 C006 C013 6.4(6) . . . . ?
C00H N003 C00Q C00Z 174.9(4) . . . . ?
C00H N003 C00Q C01A -5.2(7) . . . . ?
C00I N004 C00L C012 -0.5(5) . . . . ?
C00I N004 C00L C014 179.8(5) . . . . ?
C00I N004 C00M C00F 97.3(5) . . . . ?
C00I N004 C00M C00H -80.0(6) . . . . ?
C00I C016 C01F C019 0.7(8) . . . . ?
C00I C017 C01D C019 -1.1(8) . . . . ?
C00K C00X C01K C01L -0.4(8) . . . . ?
C00K C010 C018 C01L -0.5(8) . . . . ?
C00L N004 C00I C016 179.4(5) . . . . ?
C00L N004 C00I C017 0.4(5) . . . . ?
C00L N004 C00M C00F -99.9(5) . . . . ?
C00L N004 C00M C00H 82.7(6) . . . . ?
C00L C012 C017 C00I 0.0(6) . . . . ?
C00L C012 C017 C01D 178.8(6) . . . . ?
C00L C012 C01B C01P 0.8(9) . . . . ?
C00L C014 C01M C01P -0.2(11) . . . . ?
C00M N004 C00I C016 -15.3(8) . . . . ?
C00M N004 C00I C017 165.8(4) . . . . ?
C00M N004 C00L C012 -165.3(4) . . . . ?
C00M N004 C00L C014 14.9(8) . . . . ?
C00N C00B C00T C00W -0.6(7) . . . . ?
C00N C00D C00G C00S 2.4(6) . . . . ?
C00N C00D C00G C00Y -179.0(4) . . . . ?
C00N C00K C00X C01K 179.4(4) . . . . ?
C00N C00K C010 C00W -0.3(6) . . . . ?
C00N C00K C010 C018 -179.0(4) . . . . ?
C00O C006 C013 C01C 0.0(8) . . . . ?
C00O C01G C01O C01C 1.0(11) . . . . ?
C00P C00C C00D C00G -3.2(6) . . . . ?
C00P C00C C00D C00N 178.4(4) . . . . ?
C00Q N003 C006 C00O 21.4(6) . . . . ?
C00Q N003 C006 C013 -158.8(5) . . . . ?
C00Q N003 C00H C00A 84.2(5) . . . . ?
C00Q N003 C00H C00M -94.9(5) . . . . ?
C00Q C00Z C011 C00O 31.7(7) . . . . ?
C00Q C00Z C011 C01Q -86.5(6) . . . . ?
C00Q C00Z C011 C01S 153.6(5) . . . . ?
C00Q C00Z C01N C01T -0.1(11) . . . . ?
C00Q C01A C01J C01T 1.8(11) . . . . ?
C00R C00F C00M N004 1.0(6) . . . . ?
C00R C00F C00M C00H 178.4(4) . . . . ?
C00S C00G C00Y C015 178.0(5) . . . . ?
C00S C00G C00Y C01H -0.1(7) . . . . ?
C00S C01E C01I C01H 0.2(10) . . . . ?
C00T C00B C00N C00D -174.2(4) . . . . ?
C00T C00B C00N C00K 0.7(6) . . . . ?
C00T C00W C010 C00K 0.3(7) . . . . ?
C00T C00W C010 C018 179.1(5) . . . . ?
C00U O005 C01U C01V 107.6(9) . . . . ?
C00W C010 C018 C01L -179.2(5) . . . . ?
C00X C00K C00N C00B -178.9(4) . . . . ?
C00X C00K C00N C00D -4.3(6) . . . . ?
C00X C00K C010 C00W 178.4(5) . . . . ?
C00X C00K C010 C018 -0.3(7) . . . . ?
C00X C01K C01L C018 -0.4(9) . . . . ?
C00Y C00G C00S C01E 0.5(7) . . . . ?
C00Y C01H C01I C01E 0.2(10) . . . . ?
C00Z C00Q C01A C01J -1.7(9) . . . . ?
C00Z C01N C01T C01J 0.2(14) . . . . ?
C010 C00K C00N C00B -0.2(6) . . . . ?
C010 C00K C00N C00D 174.4(4) . . . . ?
C010 C00K C00X C01K 0.7(7) . . . . ?
C010 C018 C01L C01K 0.8(9) . . . . ?
C011 C00O C01G C01O 173.2(6) . . . . ?
C011 C00Z C01N C01T -171.2(7) . . . . ?
C012 C00L C014 C01M 0.3(9) . . . . ?
C012 C017 C01D C019 -179.8(6) . . . . ?
C012 C01B C01P C01M -0.7(11) . . . . ?
C013 C006 C00O C011 -173.7(5) . . . . ?
C013 C006 C00O C01G -0.6(7) . . . . ?
C013 C01C C01O C01G -1.6(11) . . . . ?
C014 C00L C012 C017 -179.9(5) . . . . ?
C014 C00L C012 C01B -0.6(8) . . . . ?
C014 C01M C01P C01B 0.5(12) . . . . ?
C015 C00Y C01H C01I -178.3(6) . . . . ?
C016 C00I C017 C012 -179.3(5) . . . . ?
C016 C00I C017 C01D 1.8(8) . . . . ?
C017 C00I C016 C01F -1.5(7) . . . . ?
C017 C012 C01B C01P 179.9(6) . . . . ?
C01A C00Q C00Z C011 172.0(5) . . . . ?
C01A C00Q C00Z C01N 0.8(8) . . . . ?
C01A C01J C01T C01N -1.1(14) . . . . ?
C01B C012 C017 C00I -179.2(6) . . . . ?
C01B C012 C017 C01D -0.4(11) . . . . ?
C01D C019 C01F C016 -0.1(9) . . . . ?
C01F C019 C01D C017 0.3(9) . . . . ?
C01G C00O C011 C00Z 156.7(5) . . . . ?
C01G C00O C011 C01Q -84.8(6) . . . . ?
C01G C00O C011 C01S 34.1(7) . . . . ?
C01H C00Y C015 C00P 177.0(5) . . . . ?
C01N C00Z C011 C00O -157.5(6) . . . . ?
C01N C00Z C011 C01Q 84.3(7) . . . . ?
C01N C00Z C011 C01S -35.6(8) . . . . ?
C01U O005 C00U O009 -6.8(9) . . . . ?
C01U O005 C00U C01R 172.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.540
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and ethyl acetate'
_exptl_crystal_preparation       Luminescent
