# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1391-4
_database_code_depnum_ccdc_archive 'CCDC 1949071'
loop_
_audit_author_name
_audit_author_address
'jimil george'
;chunang university, seoul
South Korea
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H31 B Cl N O5)'
_chemical_formula_sum            'C44 H62 B2 Cl2 N2 O10'
_chemical_formula_weight         871.47
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H31 B Cl N O5'
_chemical_oxdiff_usercomment     SWL-IV-33
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'
B B 0.0013 0.0007 '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                   9.0828(2)
_cell_length_b                   9.6899(3)
_cell_length_c                   14.3986(3)
_cell_angle_alpha                80.540(2)
_cell_angle_beta                 81.788(2)
_cell_angle_gamma                71.284(2)
_cell_volume                     1178.39(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      26.1620
_cell_measurement_theta_min      2.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.271
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23535
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.671
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  14.00   0.50    3.45    --  -11.20  86.00 -35.00  122
  2  ω    -27.00  23.00   0.50    3.45    --  -11.20 -86.00-154.00  100
  3  ω    -34.00  47.00   0.50    3.45    --   11.67 -86.00-154.00  162
  4  ω    -74.00   7.00   0.50    3.45    --  -11.20 -38.00 120.00  162
  5  ω    -29.00  63.00   0.50    3.45    --  -11.20  38.00 -60.00  184
  6  ω    -38.00  61.00   0.50    3.45    --  -11.20  57.00  60.00  198
  7  ω    -74.00 -49.00   0.50    3.45    --  -11.20 136.00-128.71   50
  8  ω    -88.00 -40.00   0.50    3.45    --  -11.20 155.00  39.52   96
  9  ω    -69.00  13.00   0.50    3.45    --  -11.20 -38.00   0.00  164
 10  ω    -13.00  85.00   0.50    3.45    --   11.67  57.00   0.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418329000
_diffrn_orient_matrix_UB_12      0.0760258000
_diffrn_orient_matrix_UB_13      -0.0038531000
_diffrn_orient_matrix_UB_21      0.0426293000
_diffrn_orient_matrix_UB_22      0.0112276000
_diffrn_orient_matrix_UB_23      -0.0443507000
_diffrn_orient_matrix_UB_31      -0.0574030000
_diffrn_orient_matrix_UB_32      -0.0128159000
_diffrn_orient_matrix_UB_33      -0.0231450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                9128
_reflns_number_total             11142
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.600
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.053
_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)+(0.0701P)²+0.2830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00N(H00N), C00O(H00O), C00R(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00C,H00D), C00U(H00A,H00B), C00V(H00E,H00F), C013(H01D,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00W(H00W), C00Z(H00Z), C014(H014), C017(H017), C019(H019),
 C01C(H01), C01G(H1AA)
2.d Idealised Me refined as rotating group:
 C00Y(H00I,H00J,H00K), C011(H01A,H01B,H01C), C015(H01X,H01Y,H), C016(H01F,H01G,
 H01H), C018(H01I,H01J,H01K), C01B(H01Z,HA,HB), C01D(H01L,H01M,H01N), C01F(H0AA,
 HC,HD), C01I(H2AA,HE,HF), C01K(H3AA,HG,HH), C01L(H01O,H01P,H01Q), C01M(H4AA,HI,
 HJ), C01N(H01R,H01S,H01T), C01O(H01U,H01V,H01W)
;
_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 0.90554(15) 0.16212(17) 0.11160(9) 0.0664(4) Uani 1 1 d . . . . .
Cl02 Cl 0.07741(16) 0.8445(2) 0.94058(9) 0.0743(4) Uani 1 1 d . . . . .
O003 O 0.6685(3) 0.8304(3) 0.64092(18) 0.0303(5) Uani 1 1 d . . . . .
O004 O 0.6510(3) 0.6062(3) 0.7116(2) 0.0367(6) Uani 1 1 d . . . . .
O005 O 0.6657(3) 0.6391(3) 0.48223(18) 0.0333(6) Uani 1 1 d . . . . .
O006 O 0.5225(4) 0.2825(3) 0.79223(19) 0.0427(7) Uani 1 1 d . . . . .
O007 O 0.5119(3) 0.7475(3) 0.2111(2) 0.0436(7) Uani 1 1 d . . . . .
O008 O 0.2877(3) 0.2181(3) 0.4010(2) 0.0399(7) Uani 1 1 d . . . . .
O009 O 0.3111(4) 0.4499(3) 0.7294(2) 0.0428(7) Uani 1 1 d . . . . .
O00A O 0.3922(3) 0.3872(3) 0.3125(2) 0.0381(6) Uani 1 1 d . . . . .
O00B O 0.7172(3) 0.5996(3) 0.2894(2) 0.0438(7) Uani 1 1 d . . . . .
O00C O 0.3562(3) 0.4787(3) 0.5300(2) 0.0416(7) Uani 1 1 d . . . . .
N00D N 0.5309(4) 0.3362(3) 0.6368(2) 0.0317(7) Uani 1 1 d . . . . .
N00E N 0.4927(4) 0.7384(3) 0.3672(2) 0.0315(7) Uani 1 1 d . . . . .
C00F C 0.6899(4) 0.1118(4) 0.3715(3) 0.0303(8) Uani 1 1 d . . . . .
C00G C 0.7344(5) 0.1733(5) 0.2810(3) 0.0358(9) Uani 1 1 d . . . . .
H00G H 0.687279 0.271774 0.260002 0.043 Uiso 1 1 calc R . . . .
C00H C 0.4179(4) 0.7716(4) 0.6193(3) 0.0279(7) Uani 1 1 d . . . . .
H00H H 0.387160 0.681668 0.629779 0.033 Uiso 1 1 calc R . . . .
C00I C 0.5435(4) 0.7214(4) 0.4558(3) 0.0280(7) Uani 1 1 d . . . . .
C00J C 0.5882(5) 0.6860(4) 0.2876(3) 0.0346(8) Uani 1 1 d . . . . .
C00K C 0.4403(5) 0.3652(4) 0.7218(3) 0.0343(8) Uani 1 1 d . . . . .
C00L C 0.8099(5) 0.6061(5) 0.7216(3) 0.0390(9) Uani 1 1 d . . . . .
C00M C 0.7943(5) 0.7726(4) 0.7046(3) 0.0364(9) Uani 1 1 d . . . . .
C00N C 0.5626(4) 0.2027(4) 0.4367(3) 0.0289(7) Uani 1 1 d . . . . .
H00N H 0.538752 0.135962 0.491411 0.035 Uiso 1 1 calc R . . . .
C00O C 0.4186(4) 0.8273(4) 0.5142(3) 0.0301(8) Uani 1 1 d . . . . .
H00O H 0.442537 0.920625 0.504512 0.036 Uiso 1 1 calc R . . . .
C00P C 0.8495(5) 0.0857(5) 0.2234(3) 0.0437(10) Uani 1 1 d . . . . .
C00Q C 0.5886(6) 0.7206(6) 0.1157(3) 0.0474(11) Uani 1 1 d . . . . .
C00R C 0.6119(4) 0.3219(4) 0.4741(3) 0.0311(8) Uani 1 1 d . . . . .
H00R H 0.629252 0.395736 0.422049 0.037 Uiso 1 1 calc R . . . .
C00S C 0.4815(5) 0.3927(4) 0.5468(3) 0.0329(8) Uani 1 1 d . . . . .
C00T C 0.3333(5) 0.8436(5) 0.3617(3) 0.0387(9) Uani 1 1 d . . . . .
H00C H 0.269814 0.807578 0.328799 0.046 Uiso 1 1 calc R . . . .
H00D H 0.336742 0.939000 0.329962 0.046 Uiso 1 1 calc R . . . .
C00U C 0.7532(5) 0.2594(5) 0.5307(3) 0.0378(9) Uani 1 1 d . . . . .
H00A H 0.822961 0.169953 0.507989 0.045 Uiso 1 1 calc R . . . .
H00B H 0.810335 0.329865 0.525829 0.045 Uiso 1 1 calc R . . . .
C00V C 0.2714(4) 0.8511(4) 0.4649(3) 0.0365(9) Uani 1 1 d . . . . .
H00E H 0.222978 0.774815 0.488764 0.044 Uiso 1 1 calc R . . . .
H00F H 0.195944 0.946058 0.473679 0.044 Uiso 1 1 calc R . . . .
C00W C 0.2484(4) 0.8248(5) 0.7704(3) 0.0347(8) Uani 1 1 d . . . . .
H00W H 0.279256 0.724000 0.789349 0.042 Uiso 1 1 calc R . . . .
C00X C 0.3044(4) 0.8803(4) 0.6818(3) 0.0326(8) Uani 1 1 d . . . . .
C00Y C 0.9180(5) 0.5221(5) 0.6461(4) 0.0504(11) Uani 1 1 d . . . . .
H00I H 0.903298 0.427391 0.650173 0.076 Uiso 1 1 calc GR . . . .
H00J H 1.024282 0.509894 0.655220 0.076 Uiso 1 1 calc GR . . . .
H00K H 0.894985 0.575563 0.584900 0.076 Uiso 1 1 calc GR . . . .
C00Z C 0.7648(5) -0.0359(5) 0.4014(4) 0.0440(10) Uani 1 1 d . . . . .
H00Z H 0.737941 -0.077500 0.461723 0.053 Uiso 1 1 calc R . . . .
B010 B 0.5853(5) 0.7325(4) 0.6547(3) 0.0285(8) Uani 1 1 d . . . . .
C011 C 0.0604(5) 0.2456(5) 0.3211(3) 0.0425(10) Uani 1 1 d . . . . .
H01A H 0.123817 0.169229 0.284661 0.064 Uiso 1 1 calc GR . . . .
H01B H -0.017722 0.313768 0.283615 0.064 Uiso 1 1 calc GR . . . .
H01C H 0.010538 0.203212 0.376638 0.064 Uiso 1 1 calc GR . . . .
C012 C 0.1477(5) 0.9183(6) 0.8302(3) 0.0456(11) Uani 1 1 d . . . . .
C013 C 0.6873(5) 0.2283(5) 0.6316(3) 0.0416(10) Uani 1 1 d . . . . .
H01D H 0.681033 0.128812 0.644950 0.050 Uiso 1 1 calc R . . . .
H01E H 0.750773 0.242130 0.675967 0.050 Uiso 1 1 calc R . . . .
C014 C 0.9209(6) -0.0613(6) 0.2521(4) 0.0561(13) Uani 1 1 d . . . . .
H014 H 0.996006 -0.119143 0.211828 0.067 Uiso 1 1 calc R . . . .
C015 C 0.6378(7) 0.5573(7) 0.1068(4) 0.0634(14) Uani 1 1 d . . . . .
H01X H 0.727217 0.507042 0.141095 0.095 Uiso 1 1 calc GR . . . .
H01Y H 0.663918 0.543186 0.041339 0.095 Uiso 1 1 calc GR . . . .
H H 0.553427 0.518675 0.132407 0.095 Uiso 1 1 calc GR . . . .
C016 C 0.1763(6) 0.5519(5) 0.2285(4) 0.0540(12) Uani 1 1 d . . . . .
H01F H 0.156959 0.614431 0.277014 0.081 Uiso 1 1 calc GR . . . .
H01G H 0.079110 0.559201 0.206102 0.081 Uiso 1 1 calc GR . . . .
H01H H 0.243588 0.581916 0.177023 0.081 Uiso 1 1 calc GR . . . .
C017 C 0.8785(6) -0.1204(5) 0.3418(4) 0.0597(14) Uani 1 1 d . . . . .
H017 H 0.927145 -0.218688 0.362501 0.072 Uiso 1 1 calc R . . . .
C018 C 0.3118(6) 0.2951(7) 0.1872(3) 0.0592(14) Uani 1 1 d . . . . .
H01I H 0.396447 0.320712 0.148269 0.089 Uiso 1 1 calc GR . . . .
H01J H 0.227433 0.310267 0.149642 0.089 Uiso 1 1 calc GR . . . .
H01K H 0.346829 0.193677 0.213605 0.089 Uiso 1 1 calc GR . . . .
C019 C 0.1007(6) 1.0680(6) 0.8055(4) 0.0619(14) Uani 1 1 d . . . . .
H019 H 0.032969 1.130104 0.846545 0.074 Uiso 1 1 calc R . . . .
C01A C 0.2544(5) 0.3933(5) 0.2688(3) 0.0435(10) Uani 1 1 d . . . . .
C01B C 0.7348(7) 0.8483(6) 0.7929(3) 0.0568(13) Uani 1 1 d . . . . .
H01Z H 0.707689 0.952767 0.775851 0.085 Uiso 1 1 calc GR . . . .
HA H 0.814811 0.817228 0.835523 0.085 Uiso 1 1 calc GR . . . .
HB H 0.644193 0.822726 0.823265 0.085 Uiso 1 1 calc GR . . . .
C01C C 0.2574(5) 1.0321(5) 0.6561(4) 0.0492(11) Uani 1 1 d . . . . .
H01 H 0.292960 1.072625 0.597516 0.059 Uiso 1 1 calc R . . . .
C01D C 0.0659(5) 0.4356(6) 0.4174(4) 0.0534(12) Uani 1 1 d . . . . .
H01L H 0.048558 0.384125 0.478856 0.080 Uiso 1 1 calc GR . . . .
H01M H -0.032795 0.489884 0.393754 0.080 Uiso 1 1 calc GR . . . .
H01N H 0.122630 0.502037 0.421945 0.080 Uiso 1 1 calc GR . . . .
C01E C 0.1608(5) 0.3243(5) 0.3495(3) 0.0426(10) Uani 1 1 d . . . . .
C01F C 0.8543(6) 0.5303(6) 0.8187(4) 0.0576(13) Uani 1 1 d . . . . .
H0AA H 0.779677 0.579606 0.866130 0.086 Uiso 1 1 calc GR . . . .
HC H 0.956268 0.533352 0.826734 0.086 Uiso 1 1 calc GR . . . .
HD H 0.855074 0.429955 0.824718 0.086 Uiso 1 1 calc GR . . . .
C01G C 0.1562(7) 1.1226(6) 0.7194(5) 0.0658(15) Uani 1 1 d . . . . .
H1AA H 0.125720 1.223704 0.702082 0.079 Uiso 1 1 calc R . . . .
C01H C 0.4603(6) 0.2912(5) 0.8921(3) 0.0457(10) Uani 1 1 d . . . . .
C01I C 0.9371(5) 0.8091(6) 0.6554(4) 0.0548(13) Uani 1 1 d . . . . .
H2AA H 0.954587 0.785073 0.591823 0.082 Uiso 1 1 calc GR . . . .
HE H 1.025986 0.753548 0.688864 0.082 Uiso 1 1 calc GR . . . .
HF H 0.921854 0.912150 0.654003 0.082 Uiso 1 1 calc GR . . . .
B01J B 0.4101(5) 0.2734(4) 0.3829(3) 0.0270(8) Uani 1 1 d . . . . .
C01K C 0.7243(7) 0.7828(7) 0.0951(4) 0.0673(15) Uani 1 1 d . . . . .
H3AA H 0.687825 0.885467 0.102072 0.101 Uiso 1 1 calc GR . . . .
HG H 0.770414 0.770246 0.031559 0.101 Uiso 1 1 calc GR . . . .
HH H 0.800978 0.732145 0.138587 0.101 Uiso 1 1 calc GR . . . .
C01L C 0.5977(8) 0.1950(7) 0.9442(4) 0.0693(16) Uani 1 1 d . . . . .
H01O H 0.626159 0.096853 0.928207 0.104 Uiso 1 1 calc GR . . . .
H01P H 0.569843 0.193991 1.011088 0.104 Uiso 1 1 calc GR . . . .
H01Q H 0.684543 0.233085 0.926286 0.104 Uiso 1 1 calc GR . . . .
C01M C 0.4562(7) 0.8063(8) 0.0542(4) 0.0740(18) Uani 1 1 d . . . . .
H4AA H 0.371903 0.764371 0.069442 0.111 Uiso 1 1 calc GR . . . .
HI H 0.493982 0.801180 -0.011304 0.111 Uiso 1 1 calc GR . . . .
HJ H 0.419716 0.907034 0.065848 0.111 Uiso 1 1 calc GR . . . .
C01N C 0.4132(8) 0.4495(5) 0.9151(3) 0.0606(14) Uani 1 1 d . . . . .
H01R H 0.490132 0.495051 0.884815 0.091 Uiso 1 1 calc GR . . . .
H01S H 0.406379 0.448891 0.982348 0.091 Uiso 1 1 calc GR . . . .
H01T H 0.313565 0.503591 0.892683 0.091 Uiso 1 1 calc GR . . . .
C01O C 0.3258(7) 0.2290(6) 0.9126(4) 0.0610(14) Uani 1 1 d . . . . .
H01U H 0.239046 0.293531 0.880306 0.092 Uiso 1 1 calc GR . . . .
H01V H 0.295950 0.219586 0.979509 0.092 Uiso 1 1 calc GR . . . .
H01W H 0.356478 0.134187 0.891211 0.092 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 C00P 1.736(5) . ?
Cl02 C012 1.754(5) . ?
O003 C00M 1.476(4) . ?
O003 B010 1.366(5) . ?
O004 C00L 1.471(5) . ?
O004 B010 1.366(5) . ?
O005 C00I 1.211(4) . ?
O006 C00K 1.339(5) . ?
O006 C01H 1.474(5) . ?
O007 C00J 1.337(5) . ?
O007 C00Q 1.472(6) . ?
O008 C01E 1.473(5) . ?
O008 B01J 1.358(5) . ?
O009 C00K 1.199(5) . ?
O00A C01A 1.460(5) . ?
O00A B01J 1.355(5) . ?
O00B C00J 1.203(5) . ?
O00C C00S 1.205(5) . ?
N00D C00K 1.390(5) . ?
N00D C00S 1.399(5) . ?
N00D C013 1.469(5) . ?
N00E C00I 1.385(5) . ?
N00E C00J 1.396(5) . ?
N00E C00T 1.483(5) . ?
C00F C00G 1.401(6) . ?
C00F C00N 1.517(5) . ?
C00F C00Z 1.397(6) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.385(6) . ?
C00H H00H 0.9800 . ?
C00H C00O 1.521(5) . ?
C00H C00X 1.527(5) . ?
C00H B010 1.582(5) . ?
C00I C00O 1.520(5) . ?
C00L C00M 1.554(6) . ?
C00L C00Y 1.511(6) . ?
C00L C01F 1.512(6) . ?
C00M C01B 1.518(6) . ?
C00M C01I 1.503(6) . ?
C00N H00N 0.9800 . ?
C00N C00R 1.559(5) . ?
C00N B01J 1.584(5) . ?
C00O H00O 0.9800 . ?
C00O C00V 1.537(5) . ?
C00P C014 1.383(7) . ?
C00Q C015 1.522(8) . ?
C00Q C01K 1.512(7) . ?
C00Q C01M 1.530(7) . ?
C00R H00R 0.9800 . ?
C00R C00S 1.527(5) . ?
C00R C00U 1.521(5) . ?
C00T H00C 0.9700 . ?
C00T H00D 0.9700 . ?
C00T C00V 1.516(6) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C013 1.512(6) . ?
C00V H00E 0.9700 . ?
C00V H00F 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.394(6) . ?
C00W C012 1.378(6) . ?
C00X C01C 1.395(6) . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Y H00K 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.381(7) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C011 C01E 1.496(6) . ?
C012 C019 1.374(8) . ?
C013 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C014 H014 0.9300 . ?
C014 C017 1.378(8) . ?
C015 H01X 0.9600 . ?
C015 H01Y 0.9600 . ?
C015 H 0.9600 . ?
C016 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 C01A 1.525(6) . ?
C017 H017 0.9300 . ?
C018 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 C01A 1.559(7) . ?
C019 H019 0.9300 . ?
C019 C01G 1.359(9) . ?
C01A C01E 1.532(6) . ?
C01B H01Z 0.9600 . ?
C01B HA 0.9600 . ?
C01B HB 0.9600 . ?
C01C H01 0.9300 . ?
C01C C01G 1.397(7) . ?
C01D H01L 0.9600 . ?
C01D H01M 0.9600 . ?
C01D H01N 0.9600 . ?
C01D C01E 1.540(7) . ?
C01F H0AA 0.9600 . ?
C01F HC 0.9600 . ?
C01F HD 0.9600 . ?
C01G H1AA 0.9300 . ?
C01H C01L 1.510(7) . ?
C01H C01N 1.533(6) . ?
C01H C01O 1.501(8) . ?
C01I H2AA 0.9600 . ?
C01I HE 0.9600 . ?
C01I HF 0.9600 . ?
C01K H3AA 0.9600 . ?
C01K HG 0.9600 . ?
C01K HH 0.9600 . ?
C01L H01O 0.9600 . ?
C01L H01P 0.9600 . ?
C01L H01Q 0.9600 . ?
C01M H4AA 0.9600 . ?
C01M HI 0.9600 . ?
C01M HJ 0.9600 . ?
C01N H01R 0.9600 . ?
C01N H01S 0.9600 . ?
C01N H01T 0.9600 . ?
C01O H01U 0.9600 . ?
C01O H01V 0.9600 . ?
C01O H01W 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
B010 O003 C00M 107.0(3) . . ?
B010 O004 C00L 106.4(3) . . ?
C00K O006 C01H 121.5(3) . . ?
C00J O007 C00Q 120.7(3) . . ?
B01J O008 C01E 106.0(3) . . ?
B01J O00A C01A 105.6(3) . . ?
C00K N00D C00S 125.3(3) . . ?
C00K N00D C013 122.8(3) . . ?
C00S N00D C013 111.6(3) . . ?
C00I N00E C00J 124.4(3) . . ?
C00I N00E C00T 111.8(3) . . ?
C00J N00E C00T 122.8(3) . . ?
C00G C00F C00N 121.1(3) . . ?
C00Z C00F C00G 118.9(4) . . ?
C00Z C00F C00N 120.0(4) . . ?
C00F C00G H00G 120.4 . . ?
C00P C00G C00F 119.2(4) . . ?
C00P C00G H00G 120.4 . . ?
C00O C00H H00H 108.0 . . ?
C00O C00H C00X 113.7(3) . . ?
C00O C00H B010 111.8(3) . . ?
C00X C00H H00H 108.0 . . ?
C00X C00H B010 107.2(3) . . ?
B010 C00H H00H 108.0 . . ?
O005 C00I N00E 126.7(3) . . ?
O005 C00I C00O 125.8(3) . . ?
N00E C00I C00O 107.5(3) . . ?
O007 C00J N00E 108.6(3) . . ?
O00B C00J O007 126.7(4) . . ?
O00B C00J N00E 124.7(3) . . ?
O006 C00K N00D 108.1(3) . . ?
O009 C00K O006 126.7(4) . . ?
O009 C00K N00D 125.2(4) . . ?
O004 C00L C00M 102.4(3) . . ?
O004 C00L C00Y 107.3(3) . . ?
O004 C00L C01F 109.0(4) . . ?
C00Y C00L C00M 112.8(4) . . ?
C00Y C00L C01F 110.1(4) . . ?
C01F C00L C00M 114.8(4) . . ?
O003 C00M C00L 101.7(3) . . ?
O003 C00M C01B 106.4(3) . . ?
O003 C00M C01I 108.5(3) . . ?
C01B C00M C00L 113.3(4) . . ?
C01I C00M C00L 114.9(4) . . ?
C01I C00M C01B 111.0(4) . . ?
C00F C00N H00N 107.8 . . ?
C00F C00N C00R 113.2(3) . . ?
C00F C00N B01J 108.6(3) . . ?
C00R C00N H00N 107.8 . . ?
C00R C00N B01J 111.5(3) . . ?
B01J C00N H00N 107.8 . . ?
C00H C00O H00O 107.8 . . ?
C00H C00O C00V 118.8(3) . . ?
C00I C00O C00H 111.7(3) . . ?
C00I C00O H00O 107.8 . . ?
C00I C00O C00V 102.3(3) . . ?
C00V C00O H00O 107.8 . . ?
C00G C00P Cl01 119.2(4) . . ?
C014 C00P Cl01 119.0(4) . . ?
C014 C00P C00G 121.9(4) . . ?
O007 C00Q C015 110.2(4) . . ?
O007 C00Q C01K 109.6(4) . . ?
O007 C00Q C01M 101.4(4) . . ?
C015 C00Q C01M 110.9(5) . . ?
C01K C00Q C015 112.5(5) . . ?
C01K C00Q C01M 111.7(4) . . ?
C00N C00R H00R 110.7 . . ?
C00S C00R C00N 107.6(3) . . ?
C00S C00R H00R 110.7 . . ?
C00U C00R C00N 113.8(3) . . ?
C00U C00R H00R 110.7 . . ?
C00U C00R C00S 103.2(3) . . ?
O00C C00S N00D 125.9(4) . . ?
O00C C00S C00R 126.2(3) . . ?
N00D C00S C00R 107.9(3) . . ?
N00E C00T H00C 111.2 . . ?
N00E C00T H00D 111.2 . . ?
N00E C00T C00V 102.9(3) . . ?
H00C C00T H00D 109.1 . . ?
C00V C00T H00C 111.2 . . ?
C00V C00T H00D 111.2 . . ?
C00R C00U H00A 110.7 . . ?
C00R C00U H00B 110.7 . . ?
H00A C00U H00B 108.8 . . ?
C013 C00U C00R 105.2(3) . . ?
C013 C00U H00A 110.7 . . ?
C013 C00U H00B 110.7 . . ?
C00O C00V H00E 111.1 . . ?
C00O C00V H00F 111.1 . . ?
C00T C00V C00O 103.4(3) . . ?
C00T C00V H00E 111.1 . . ?
C00T C00V H00F 111.1 . . ?
H00E C00V H00F 109.1 . . ?
C00X C00W H00W 119.8 . . ?
C012 C00W H00W 119.8 . . ?
C012 C00W C00X 120.4(4) . . ?
C00W C00X C00H 118.0(3) . . ?
C00W C00X C01C 118.3(4) . . ?
C01C C00X C00H 123.7(4) . . ?
C00L C00Y H00I 109.5 . . ?
C00L C00Y H00J 109.5 . . ?
C00L C00Y H00K 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
H00I C00Y H00K 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
C00F C00Z H00Z 119.8 . . ?
C017 C00Z C00F 120.4(4) . . ?
C017 C00Z H00Z 119.8 . . ?
O003 B010 O004 113.6(3) . . ?
O003 B010 C00H 122.6(3) . . ?
O004 B010 C00H 123.3(3) . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01E C011 H01A 109.5 . . ?
C01E C011 H01B 109.5 . . ?
C01E C011 H01C 109.5 . . ?
C00W C012 Cl02 119.2(4) . . ?
C019 C012 Cl02 119.1(4) . . ?
C019 C012 C00W 121.7(5) . . ?
N00D C013 C00U 103.7(3) . . ?
N00D C013 H01D 111.0 . . ?
N00D C013 H01E 111.0 . . ?
C00U C013 H01D 111.0 . . ?
C00U C013 H01E 111.0 . . ?
H01D C013 H01E 109.0 . . ?
C00P C014 H014 120.7 . . ?
C017 C014 C00P 118.6(4) . . ?
C017 C014 H014 120.7 . . ?
C00Q C015 H01X 109.5 . . ?
C00Q C015 H01Y 109.5 . . ?
C00Q C015 H 109.5 . . ?
H01X C015 H01Y 109.5 . . ?
H01X C015 H 109.5 . . ?
H01Y C015 H 109.5 . . ?
H01F C016 H01G 109.5 . . ?
H01F C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
C01A C016 H01F 109.5 . . ?
C01A C016 H01G 109.5 . . ?
C01A C016 H01H 109.5 . . ?
C00Z C017 H017 119.5 . . ?
C014 C017 C00Z 121.0(4) . . ?
C014 C017 H017 119.5 . . ?
H01I C018 H01J 109.5 . . ?
H01I C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C01A C018 H01I 109.5 . . ?
C01A C018 H01J 109.5 . . ?
C01A C018 H01K 109.5 . . ?
C012 C019 H019 121.0 . . ?
C01G C019 C012 118.0(5) . . ?
C01G C019 H019 121.0 . . ?
O00A C01A C016 108.8(4) . . ?
O00A C01A C018 107.1(4) . . ?
O00A C01A C01E 102.8(3) . . ?
C016 C01A C018 109.9(4) . . ?
C016 C01A C01E 116.9(4) . . ?
C01E C01A C018 110.8(4) . . ?
C00M C01B H01Z 109.5 . . ?
C00M C01B HA 109.5 . . ?
C00M C01B HB 109.5 . . ?
H01Z C01B HA 109.5 . . ?
H01Z C01B HB 109.5 . . ?
HA C01B HB 109.5 . . ?
C00X C01C H01 120.4 . . ?
C00X C01C C01G 119.2(5) . . ?
C01G C01C H01 120.4 . . ?
H01L C01D H01M 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?
C01E C01D H01L 109.5 . . ?
C01E C01D H01M 109.5 . . ?
C01E C01D H01N 109.5 . . ?
O008 C01E C011 109.6(3) . . ?
O008 C01E C01A 100.9(3) . . ?
O008 C01E C01D 106.9(4) . . ?
C011 C01E C01A 116.2(4) . . ?
C011 C01E C01D 110.7(4) . . ?
C01A C01E C01D 111.8(4) . . ?
C00L C01F H0AA 109.5 . . ?
C00L C01F HC 109.5 . . ?
C00L C01F HD 109.5 . . ?
H0AA C01F HC 109.5 . . ?
H0AA C01F HD 109.5 . . ?
HC C01F HD 109.5 . . ?
C019 C01G C01C 122.3(5) . . ?
C019 C01G H1AA 118.8 . . ?
C01C C01G H1AA 118.8 . . ?
O006 C01H C01L 102.5(4) . . ?
O006 C01H C01N 111.0(3) . . ?
O006 C01H C01O 109.2(4) . . ?
C01L C01H C01N 110.8(4) . . ?
C01O C01H C01L 111.1(4) . . ?
C01O C01H C01N 111.8(5) . . ?
C00M C01I H2AA 109.5 . . ?
C00M C01I HE 109.5 . . ?
C00M C01I HF 109.5 . . ?
H2AA C01I HE 109.5 . . ?
H2AA C01I HF 109.5 . . ?
HE C01I HF 109.5 . . ?
O008 B01J C00N 121.8(3) . . ?
O00A B01J O008 114.0(3) . . ?
O00A B01J C00N 124.1(3) . . ?
C00Q C01K H3AA 109.5 . . ?
C00Q C01K HG 109.5 . . ?
C00Q C01K HH 109.5 . . ?
H3AA C01K HG 109.5 . . ?
H3AA C01K HH 109.5 . . ?
HG C01K HH 109.5 . . ?
C01H C01L H01O 109.5 . . ?
C01H C01L H01P 109.5 . . ?
C01H C01L H01Q 109.5 . . ?
H01O C01L H01P 109.5 . . ?
H01O C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C00Q C01M H4AA 109.5 . . ?
C00Q C01M HI 109.5 . . ?
C00Q C01M HJ 109.5 . . ?
H4AA C01M HI 109.5 . . ?
H4AA C01M HJ 109.5 . . ?
HI C01M HJ 109.5 . . ?
C01H C01N H01R 109.5 . . ?
C01H C01N H01S 109.5 . . ?
C01H C01N H01T 109.5 . . ?
H01R C01N H01S 109.5 . . ?
H01R C01N H01T 109.5 . . ?
H01S C01N H01T 109.5 . . ?
C01H C01O H01U 109.5 . . ?
C01H C01O H01V 109.5 . . ?
C01H C01O H01W 109.5 . . ?
H01U C01O H01V 109.5 . . ?
H01U C01O H01W 109.5 . . ?
H01V C01O H01W 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.809
