# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1475064'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H38 N2 O7'
_chemical_formula_sum            'C32 H38 N2 O7'
_chemical_formula_weight         562.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6636(3)
_cell_length_b                   13.5571(3)
_cell_length_c                   21.8099(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3153.00(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    295.3(10)
_cell_measurement_theta_max      72.5170
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16766
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.046
_diffrn_reflns_theta_max         67.046
_diffrn_reflns_theta_min         5.205
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.3(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  116.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  150.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  146.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00   70.00   1.0000    1.5400
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -150.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0021989000
_diffrn_orient_matrix_UB_12      -0.0115509000
_diffrn_orient_matrix_UB_13      -0.0702217000
_diffrn_orient_matrix_UB_21      -0.1444242000
_diffrn_orient_matrix_UB_22      0.0019250000
_diffrn_orient_matrix_UB_23      0.0009432000
_diffrn_orient_matrix_UB_31      0.0022121000
_diffrn_orient_matrix_UB_32      0.1131071000
_diffrn_orient_matrix_UB_33      -0.0072505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5072
_reflns_number_total             5635
_reflns_odcompleteness_completeness 99.81
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.395
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1987 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.034
_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)+(0.1357P)²+0.3089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C11(H11), C22(H22), C23(H23), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32)
2.d Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C31,C32)
2.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6023(5) 0.5983(3) 0.54050(16) 0.1071(14) Uani 1 1 d . . . . .
O2 O 0.6534(8) 0.7488(4) 0.5717(2) 0.154(3) Uani 1 1 d . . . . .
O3 O 0.4609(3) 0.5032(2) 0.62380(13) 0.0738(8) Uani 1 1 d . . . . .
O4 O 0.3346(3) 0.6675(2) 0.7116(2) 0.0914(12) Uani 1 1 d . . . . .
O5 O 0.2003(2) 0.5596(2) 0.75280(15) 0.0710(7) Uani 1 1 d . . . . .
O6 O 0.7369(4) 0.4065(3) 0.62698(18) 0.0909(10) Uani 1 1 d . . . . .
O7 O 0.6232(4) 0.2663(2) 0.61795(14) 0.0801(9) Uani 1 1 d . . . . .
N1 N 0.6042(3) 0.6302(2) 0.64051(16) 0.0622(7) Uani 1 1 d . . . . .
N2 N 0.5991(3) 0.3600(2) 0.70040(15) 0.0601(7) Uani 1 1 d . . . . .
H2 H 0.5446 0.3168 0.7115 0.072 Uiso 1 1 calc R . . . .
C1 C 0.4931(12) 0.6802(12) 0.4614(6) 0.221(8) Uani 1 1 d . . . . .
H1A H 0.4647 0.7116 0.4983 0.332 Uiso 1 1 calc GR . . . .
H1B H 0.4268 0.6403 0.4448 0.332 Uiso 1 1 calc GR . . . .
H1C H 0.5168 0.7295 0.4320 0.332 Uiso 1 1 calc GR . . . .
C2 C 0.5979(18) 0.5185(9) 0.4496(4) 0.220(8) Uani 1 1 d . . . . .
H2A H 0.6606 0.4778 0.4684 0.330 Uiso 1 1 calc GR . . . .
H2B H 0.6128 0.5220 0.4062 0.330 Uiso 1 1 calc GR . . . .
H2C H 0.5164 0.4907 0.4569 0.330 Uiso 1 1 calc GR . . . .
C3 C 0.7235(10) 0.6694(9) 0.4553(4) 0.154(4) Uani 1 1 d . . . . .
H3A H 0.7203 0.7371 0.4682 0.231 Uiso 1 1 calc GR . . . .
H3B H 0.7307 0.6665 0.4115 0.231 Uiso 1 1 calc GR . . . .
H3C H 0.7948 0.6378 0.4737 0.231 Uiso 1 1 calc GR . . . .
C4 C 0.6034(7) 0.6166(6) 0.4755(3) 0.1052(18) Uani 1 1 d . . . . .
C5 C 0.6256(5) 0.6650(3) 0.5815(2) 0.0775(12) Uani 1 1 d . . . . .
C6 C 0.6490(3) 0.6777(2) 0.6941(2) 0.0587(8) Uani 1 1 d . . . . .
C7 C 0.7248(4) 0.7608(3) 0.6989(3) 0.0733(11) Uani 1 1 d . . . . .
H7 H 0.7530 0.7936 0.6642 0.088 Uiso 1 1 calc R . . . .
C8 C 0.7570(4) 0.7930(3) 0.7567(3) 0.0795(14) Uani 1 1 d . . . . .
H8 H 0.8074 0.8487 0.7604 0.095 Uiso 1 1 calc R . . . .
C9 C 0.7174(4) 0.7458(3) 0.8091(3) 0.0758(12) Uani 1 1 d . . . . .
C10 C 0.7521(6) 0.7847(5) 0.8714(3) 0.107(2) Uani 1 1 d . . . . .
H10A H 0.8339 0.8140 0.8697 0.160 Uiso 1 1 calc GR . . . .
H10B H 0.7525 0.7314 0.9004 0.160 Uiso 1 1 calc GR . . . .
H10C H 0.6919 0.8334 0.8839 0.160 Uiso 1 1 calc GR . . . .
C11 C 0.6438(3) 0.6620(3) 0.8028(2) 0.0630(9) Uani 1 1 d . . . . .
H11 H 0.6176 0.6282 0.8376 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6092(3) 0.6283(2) 0.74583(18) 0.0530(7) Uani 1 1 d . . . . .
C13 C 0.5393(3) 0.5363(2) 0.72653(16) 0.0510(7) Uani 1 1 d . . . . .
C14 C 0.5270(3) 0.5504(3) 0.65746(18) 0.0569(8) Uani 1 1 d . . . . .
C15 C 0.0958(7) 0.7141(7) 0.7771(6) 0.180(5) Uani 1 1 d . . . . .
H15A H 0.1153 0.7017 0.8194 0.270 Uiso 1 1 calc GR . . . .
H15B H 0.0176 0.7489 0.7744 0.270 Uiso 1 1 calc GR . . . .
H15C H 0.1611 0.7532 0.7590 0.270 Uiso 1 1 calc GR . . . .
C16 C 0.0639(8) 0.6330(10) 0.6782(4) 0.160(4) Uani 1 1 d . . . . .
H16A H 0.1357 0.6646 0.6603 0.240 Uiso 1 1 calc GR . . . .
H16B H -0.0087 0.6740 0.6725 0.240 Uiso 1 1 calc GR . . . .
H16C H 0.0504 0.5704 0.6587 0.240 Uiso 1 1 calc GR . . . .
C17 C -0.0147(5) 0.5551(7) 0.7689(6) 0.156(4) Uani 1 1 d . . . . .
H17A H -0.0291 0.5003 0.7420 0.234 Uiso 1 1 calc GR . . . .
H17B H -0.0904 0.5929 0.7728 0.234 Uiso 1 1 calc GR . . . .
H17C H 0.0102 0.5312 0.8085 0.234 Uiso 1 1 calc GR . . . .
C18 C 0.0854(3) 0.6180(3) 0.7435(2) 0.0739(11) Uani 1 1 d . . . . .
C19 C 0.3126(3) 0.5911(2) 0.73631(17) 0.0553(7) Uani 1 1 d . . . . .
C20 C 0.4098(3) 0.5151(2) 0.75398(17) 0.0510(7) Uani 1 1 d . . . . .
H20 H 0.3819 0.4522 0.7365 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4141(4) 0.5009(3) 0.82284(18) 0.0620(9) Uani 1 1 d . . . . .
H21A H 0.4220 0.5647 0.8426 0.074 Uiso 1 1 calc R . . . .
H21B H 0.3361 0.4713 0.8364 0.074 Uiso 1 1 calc R . . . .
C22 C 0.5211(5) 0.4367(3) 0.84203(19) 0.0698(10) Uani 1 1 d . . . . .
H22 H 0.5226 0.4131 0.8821 0.084 Uiso 1 1 calc R . . . .
C23 C 0.6133(4) 0.4120(3) 0.8050(2) 0.0697(10) Uani 1 1 d . . . . .
H23 H 0.6760 0.3717 0.8208 0.084 Uiso 1 1 calc R . . . .
C24 C 0.6251(3) 0.4436(2) 0.73985(18) 0.0565(8) Uani 1 1 d . . . . .
H24 H 0.7124 0.4634 0.7330 0.068 Uiso 1 1 calc R . . . .
C25 C 0.6589(4) 0.3495(3) 0.6472(2) 0.0676(10) Uani 1 1 d . . . . .
C26 C 0.6836(8) 0.2524(5) 0.5599(3) 0.109(2) Uani 1 1 d . . . . .
H26A H 0.7733 0.2443 0.5656 0.130 Uiso 1 1 calc R . . . .
H26B H 0.6697 0.3093 0.5338 0.130 Uiso 1 1 calc R . . . .
C27 C 0.6294(4) 0.1625(2) 0.53103(16) 0.0796(13) Uani 1 1 d . . . . .
C28 C 0.7039(4) 0.0785(3) 0.5274(2) 0.123(2) Uani 1 1 d G . . . .
H28 H 0.7849 0.0794 0.5433 0.148 Uiso 1 1 calc R . . . .
C29 C 0.6574(6) -0.0066(3) 0.5002(3) 0.151(4) Uani 1 1 d G . . . .
H29 H 0.7073 -0.0628 0.4978 0.181 Uiso 1 1 calc R . . . .
C30 C 0.5364(6) -0.0079(3) 0.4765(3) 0.124(3) Uani 1 1 d G . . . .
H30 H 0.5053 -0.0648 0.4583 0.149 Uiso 1 1 calc R . . . .
C31 C 0.4619(4) 0.0761(5) 0.4801(3) 0.145(3) Uani 1 1 d G . . . .
H31 H 0.3809 0.0752 0.4643 0.174 Uiso 1 1 calc R . . . .
C32 C 0.5084(4) 0.1612(3) 0.5074(2) 0.119(2) Uani 1 1 d G . . . .
H32 H 0.4585 0.2174 0.5098 0.142 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.439(6) . ?
O1 C5 1.296(6) . ?
O2 C5 1.193(6) . ?
O3 C14 1.202(5) . ?
O4 C19 1.191(5) . ?
O5 C18 1.472(5) . ?
O5 C19 1.322(4) . ?
O6 C25 1.217(5) . ?
O7 C25 1.350(5) . ?
O7 C26 1.433(6) . ?
N1 C5 1.390(6) . ?
N1 C6 1.417(6) . ?
N1 C14 1.410(5) . ?
N2 H2 0.8600 . ?
N2 C24 1.449(5) . ?
N2 C25 1.332(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.491(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.446(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.532(13) . ?
C6 C7 1.390(5) . ?
C6 C12 1.380(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(8) . ?
C9 C10 1.503(7) . ?
C9 C11 1.388(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 C13 1.512(4) . ?
C13 C14 1.524(5) . ?
C13 C20 1.532(4) . ?
C13 C24 1.582(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C18 1.498(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C18 1.458(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.475(8) . ?
C19 C20 1.511(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.495(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.315(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.490(6) . ?
C24 H24 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.489(7) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C4 123.9(5) . . ?
C19 O5 C18 122.9(3) . . ?
C25 O7 C26 113.6(4) . . ?
C5 N1 C6 123.7(3) . . ?
C5 N1 C14 126.8(4) . . ?
C14 N1 C6 109.3(3) . . ?
C24 N2 H2 119.7 . . ?
C25 N2 H2 119.7 . . ?
C25 N2 C24 120.6(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
O1 C4 C1 107.3(7) . . ?
O1 C4 C2 103.1(6) . . ?
O1 C4 C3 111.7(6) . . ?
C1 C4 C3 109.2(8) . . ?
C2 C4 C1 114.7(12) . . ?
C2 C4 C3 110.6(10) . . ?
O1 C5 N1 111.8(4) . . ?
O2 C5 O1 126.0(5) . . ?
O2 C5 N1 122.0(5) . . ?
C7 C6 N1 128.8(4) . . ?
C12 C6 N1 110.5(3) . . ?
C12 C6 C7 120.7(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(4) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 C11 118.1(4) . . ?
C11 C9 C10 121.0(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 119.5 . . ?
C12 C11 C9 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C6 C12 C13 108.9(3) . . ?
C11 C12 C6 119.7(3) . . ?
C11 C12 C13 131.2(3) . . ?
C12 C13 C14 102.4(3) . . ?
C12 C13 C20 119.4(3) . . ?
C12 C13 C24 108.6(3) . . ?
C14 C13 C20 109.4(3) . . ?
C14 C13 C24 109.3(3) . . ?
C20 C13 C24 107.5(3) . . ?
O3 C14 N1 126.2(4) . . ?
O3 C14 C13 126.0(3) . . ?
N1 C14 C13 107.7(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C15 H15A 109.5 . . ?
C18 C15 H15B 109.5 . . ?
C18 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O5 C18 C15 109.8(4) . . ?
O5 C18 C17 103.9(4) . . ?
C16 C18 O5 109.9(5) . . ?
C16 C18 C15 111.6(8) . . ?
C16 C18 C17 109.5(7) . . ?
C17 C18 C15 111.9(7) . . ?
O4 C19 O5 125.6(3) . . ?
O4 C19 C20 125.0(3) . . ?
O5 C19 C20 109.4(3) . . ?
C13 C20 H20 106.6 . . ?
C19 C20 C13 112.9(3) . . ?
C19 C20 H20 106.6 . . ?
C19 C20 C21 111.1(3) . . ?
C21 C20 C13 112.6(3) . . ?
C21 C20 H20 106.6 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.0(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.1(4) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 117.4 . . ?
C22 C23 C24 125.2(3) . . ?
C24 C23 H23 117.4 . . ?
N2 C24 C13 113.7(3) . . ?
N2 C24 C23 109.0(3) . . ?
N2 C24 H24 107.7 . . ?
C13 C24 H24 107.7 . . ?
C23 C24 C13 110.8(3) . . ?
C23 C24 H24 107.7 . . ?
O6 C25 O7 123.5(4) . . ?
O6 C25 N2 125.1(4) . . ?
N2 C25 O7 111.5(3) . . ?
O7 C26 H26A 110.1 . . ?
O7 C26 H26B 110.1 . . ?
O7 C26 C27 107.9(4) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
C28 C27 C26 118.2(5) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C26 121.8(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?

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
O4 C19 C20 C13 -10.6(6) . . . . ?
O4 C19 C20 C21 117.0(5) . . . . ?
O5 C19 C20 C13 169.6(3) . . . . ?
O5 C19 C20 C21 -62.8(4) . . . . ?
O7 C26 C27 C28 -108.8(6) . . . . ?
O7 C26 C27 C32 72.0(6) . . . . ?
N1 C6 C7 C8 -179.5(3) . . . . ?
N1 C6 C12 C11 179.3(3) . . . . ?
N1 C6 C12 C13 4.1(4) . . . . ?
C4 O1 C5 O2 -1.8(11) . . . . ?
C4 O1 C5 N1 173.1(5) . . . . ?
C5 O1 C4 C1 -69.6(11) . . . . ?
C5 O1 C4 C2 168.9(10) . . . . ?
C5 O1 C4 C3 50.1(9) . . . . ?
C5 N1 C6 C7 -3.6(6) . . . . ?
C5 N1 C6 C12 177.8(4) . . . . ?
C5 N1 C14 O3 -5.0(6) . . . . ?
C5 N1 C14 C13 176.6(4) . . . . ?
C6 N1 C5 O1 164.5(4) . . . . ?
C6 N1 C5 O2 -20.3(8) . . . . ?
C6 N1 C14 O3 169.3(4) . . . . ?
C6 N1 C14 C13 -9.1(4) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C12 C13 C14 -9.0(3) . . . . ?
C6 C12 C13 C20 -129.9(3) . . . . ?
C6 C12 C13 C24 106.5(3) . . . . ?
C7 C6 C12 C11 0.6(5) . . . . ?
C7 C6 C12 C13 -174.7(3) . . . . ?
C7 C8 C9 C10 -178.5(4) . . . . ?
C7 C8 C9 C11 0.9(6) . . . . ?
C8 C9 C11 C12 -1.4(5) . . . . ?
C9 C11 C12 C6 0.7(5) . . . . ?
C9 C11 C12 C13 174.7(3) . . . . ?
C10 C9 C11 C12 178.1(4) . . . . ?
C11 C12 C13 C14 176.5(3) . . . . ?
C11 C12 C13 C20 55.5(5) . . . . ?
C11 C12 C13 C24 -68.0(4) . . . . ?
C12 C6 C7 C8 -1.1(5) . . . . ?
C12 C13 C14 O3 -167.5(4) . . . . ?
C12 C13 C14 N1 10.8(3) . . . . ?
C12 C13 C20 C19 64.6(4) . . . . ?
C12 C13 C20 C21 -62.2(4) . . . . ?
C12 C13 C24 N2 -153.3(3) . . . . ?
C12 C13 C24 C23 83.5(4) . . . . ?
C13 C20 C21 C22 -44.3(4) . . . . ?
C14 N1 C5 O1 -22.0(7) . . . . ?
C14 N1 C5 O2 153.2(7) . . . . ?
C14 N1 C6 C7 -178.1(3) . . . . ?
C14 N1 C6 C12 3.3(4) . . . . ?
C14 C13 C20 C19 -52.8(4) . . . . ?
C14 C13 C20 C21 -179.6(3) . . . . ?
C14 C13 C24 N2 -42.4(4) . . . . ?
C14 C13 C24 C23 -165.5(3) . . . . ?
C18 O5 C19 O4 -1.4(7) . . . . ?
C18 O5 C19 C20 178.3(4) . . . . ?
C19 O5 C18 C15 -59.7(8) . . . . ?
C19 O5 C18 C16 63.4(7) . . . . ?
C19 O5 C18 C17 -179.5(6) . . . . ?
C19 C20 C21 C22 -172.1(3) . . . . ?
C20 C13 C14 O3 -39.9(5) . . . . ?
C20 C13 C14 N1 138.4(3) . . . . ?
C20 C13 C24 N2 76.2(4) . . . . ?
C20 C13 C24 C23 -46.9(4) . . . . ?
C20 C21 C22 C23 12.3(6) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 N2 -107.5(5) . . . . ?
C22 C23 C24 C13 18.3(6) . . . . ?
C24 N2 C25 O6 -0.5(7) . . . . ?
C24 N2 C25 O7 178.8(3) . . . . ?
C24 C13 C14 O3 77.5(4) . . . . ?
C24 C13 C14 N1 -104.2(3) . . . . ?
C24 C13 C20 C19 -171.3(3) . . . . ?
C24 C13 C20 C21 61.8(3) . . . . ?
C25 O7 C26 C27 -176.1(5) . . . . ?
C25 N2 C24 C13 89.8(4) . . . . ?
C25 N2 C24 C23 -146.1(4) . . . . ?
C26 O7 C25 O6 -1.5(7) . . . . ?
C26 O7 C25 N2 179.1(5) . . . . ?
C26 C27 C28 C29 -179.2(4) . . . . ?
C26 C27 C32 C31 179.2(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1510644'
_audit_update_record             
;
2016-10-19 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_audit_creation_date             2016-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H35 Cl N2 O7'
_chemical_formula_sum            'C32 H35 Cl N2 O7'
_chemical_formula_weight         595.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.1960(4)
_cell_length_b                   10.2666(4)
_cell_length_c                   22.5256(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.088(3)
_cell_angle_gamma                90
_cell_volume                     3184.25(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      72.0380
_cell_measurement_theta_min      4.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15282
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         4.759
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  108.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   29.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   91.0000 -159.8784 27

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00  106.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00  104.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   10.00  104.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   20.00  104.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00  106.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega   10.00  104.00   1.0000    2.9800
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   82.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 16 omega  151.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   88.00  133.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   88.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega  138.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   87.00  114.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   82.00  107.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega  115.00  176.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 23 omega   92.00  117.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   87.00  117.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 25 omega   84.00  109.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   90.00  117.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  107.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega  126.00  168.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  107.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   88.00  118.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 31 omega   76.00  106.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 32 omega   91.00  116.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  116.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   41.00   95.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 35 omega   88.00  129.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 36 omega   41.00   66.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   90.00  117.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   41.00  105.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
 39 omega   91.00  118.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 40 omega   71.00  101.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 41 omega   91.00  169.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 42 omega  137.00  163.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1007972000
_diffrn_orient_matrix_UB_12      0.0343624000
_diffrn_orient_matrix_UB_13      0.0407415000
_diffrn_orient_matrix_UB_21      0.0418489000
_diffrn_orient_matrix_UB_22      0.0030894000
_diffrn_orient_matrix_UB_23      -0.0569898000
_diffrn_orient_matrix_UB_31      -0.0246057000
_diffrn_orient_matrix_UB_32      0.1459896000
_diffrn_orient_matrix_UB_33      -0.0083579000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.799
_reflns_number_gt                4866
_reflns_number_total             5150
_reflns_odcompleteness_completeness 99.87
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.231
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(14)
_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     386
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1253P)²+0.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1738
_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:
 C9(H9), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C23(H23), C25(H25),
 C26(H26)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.50993(13) 0.8687(4) 0.67861(10) 0.1535(11) Uani 1 1 d . . . . .
O1 O 0.6834(3) 0.7718(5) 0.47252(15) 0.0944(12) Uani 1 1 d . . . . .
O2 O 0.8408(3) 0.7720(4) 0.52692(14) 0.0867(10) Uani 1 1 d . . . . .
O3 O 0.4693(2) 0.3662(6) 0.26950(14) 0.0993(13) Uani 1 1 d . . . . .
O4 O 0.4496(3) 0.2792(8) 0.35483(19) 0.150(3) Uani 1 1 d . . . . .
O5 O 0.6404(2) 0.4644(4) 0.27030(11) 0.0720(8) Uani 1 1 d . . . . .
O6 O 0.8241(2) 0.2608(3) 0.37273(12) 0.0637(6) Uani 1 1 d . . . . .
O7 O 0.96346(19) 0.3588(4) 0.42408(14) 0.0746(8) Uani 1 1 d . . . . .
N1 N 0.8000(2) 0.7034(4) 0.42858(15) 0.0636(8) Uani 1 1 d . . . . .
N2 N 0.5870(2) 0.3906(4) 0.35401(13) 0.0609(8) Uani 1 1 d . . . . .
C1 C 0.6358(5) 0.9196(7) 0.5414(3) 0.0944(16) Uani 1 1 d . . . . .
H1 H 0.6555 0.9894 0.5210 0.113 Uiso 1 1 calc R . . . .
C2 C 0.5929(5) 0.9418(8) 0.5894(3) 0.109(2) Uani 1 1 d . . . . .
H2 H 0.5836 1.0265 0.6014 0.131 Uiso 1 1 calc R . . . .
C3 C 0.5649(4) 0.8402(8) 0.6185(3) 0.0965(19) Uani 1 1 d . . . . .
C4 C 0.5791(5) 0.7157(9) 0.6029(3) 0.111(2) Uani 1 1 d . . . . .
H4 H 0.5617 0.6465 0.6246 0.133 Uiso 1 1 calc R . . . .
C5 C 0.6200(5) 0.6933(8) 0.5539(3) 0.1045(19) Uani 1 1 d . . . . .
H5 H 0.6276 0.6085 0.5412 0.125 Uiso 1 1 calc R . . . .
C6 C 0.6490(3) 0.7960(6) 0.5243(2) 0.0809(15) Uani 1 1 d . . . . .
C7 C 0.7821(3) 0.7501(5) 0.48032(19) 0.0698(10) Uani 1 1 d . . . . .
C8 C 0.9004(3) 0.6718(4) 0.42704(19) 0.0656(10) Uani 1 1 d . . . . .
H8A H 0.9291 0.6129 0.4602 0.079 Uiso 1 1 calc R . . . .
H8B H 0.9394 0.7504 0.4313 0.079 Uiso 1 1 calc R . . . .
C9 C 0.8955(3) 0.6077(4) 0.36549(18) 0.0631(9) Uani 1 1 d . . . . .
H9 H 0.9609 0.5905 0.3604 0.076 Uiso 1 1 calc R . . . .
C10 C 0.8411(4) 0.6964(5) 0.3157(2) 0.0744(11) Uani 1 1 d . . . . .
H10 H 0.8680 0.7314 0.2855 0.089 Uiso 1 1 calc R . . . .
C11 C 0.7518(4) 0.7193(4) 0.31934(18) 0.0705(11) Uani 1 1 d . . . . .
H11 H 0.7082 0.7680 0.2902 0.085 Uiso 1 1 calc R . . . .
C12 C 0.7254(3) 0.6603(4) 0.37449(16) 0.0605(9) Uani 1 1 d . . . . .
H12 H 0.6602 0.6867 0.3771 0.073 Uiso 1 1 calc R . . . .
C13 C 0.8346(2) 0.4808(4) 0.35724(15) 0.0532(8) Uani 1 1 d . . . . .
H13 H 0.8192 0.4605 0.3134 0.064 Uiso 1 1 calc R . . . .
C14 C 0.7354(2) 0.5081(4) 0.37340(14) 0.0516(8) Uani 1 1 d . . . . .
C15 C 0.8838(2) 0.3615(4) 0.38984(16) 0.0560(8) Uani 1 1 d . . . . .
C16 C 0.8454(4) 0.1274(5) 0.3973(2) 0.0749(11) Uani 1 1 d . . . . .
C17 C 0.9358(5) 0.0768(6) 0.3793(3) 0.0999(18) Uani 1 1 d . . . . .
H17A H 0.9275 0.0862 0.3359 0.150 Uiso 1 1 calc GR . . . .
H17B H 0.9452 -0.0134 0.3902 0.150 Uiso 1 1 calc GR . . . .
H17C H 0.9914 0.1260 0.4004 0.150 Uiso 1 1 calc GR . . . .
C18 C 0.7543(6) 0.0552(6) 0.3647(3) 0.1015(18) Uani 1 1 d . . . . .
H18A H 0.6985 0.0963 0.3736 0.152 Uiso 1 1 calc GR . . . .
H18B H 0.7580 -0.0335 0.3785 0.152 Uiso 1 1 calc GR . . . .
H18C H 0.7485 0.0572 0.3213 0.152 Uiso 1 1 calc GR . . . .
C19 C 0.8581(4) 0.1283(5) 0.4656(2) 0.0830(12) Uani 1 1 d . . . . .
H19A H 0.9108 0.1850 0.4841 0.124 Uiso 1 1 calc GR . . . .
H19B H 0.8720 0.0416 0.4813 0.124 Uiso 1 1 calc GR . . . .
H19C H 0.7994 0.1588 0.4750 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.6504(3) 0.4534(4) 0.32409(15) 0.0547(8) Uani 1 1 d . . . . .
C21 C 0.6315(2) 0.3811(4) 0.41841(15) 0.0596(9) Uani 1 1 d . . . . .
C22 C 0.7193(2) 0.4471(4) 0.43146(14) 0.0510(7) Uani 1 1 d . . . . .
C23 C 0.7767(2) 0.4464(4) 0.49047(15) 0.0549(8) Uani 1 1 d . . . . .
H23 H 0.8362 0.4894 0.4993 0.066 Uiso 1 1 calc R . . . .
C24 C 0.7463(2) 0.3820(5) 0.53683(15) 0.0634(10) Uani 1 1 d . . . . .
C25 C 0.6581(3) 0.3198(6) 0.52252(18) 0.0775(13) Uani 1 1 d . . . . .
H25 H 0.6364 0.2790 0.5536 0.093 Uiso 1 1 calc R . . . .
C26 C 0.6002(3) 0.3157(6) 0.46334(19) 0.0786(14) Uani 1 1 d . . . . .
H26 H 0.5418 0.2701 0.4543 0.094 Uiso 1 1 calc R . . . .
C27 C 0.8098(3) 0.3819(7) 0.60128(18) 0.0870(16) Uani 1 1 d . . . . .
H27A H 0.8667 0.3305 0.6027 0.130 Uiso 1 1 calc GR . . . .
H27B H 0.7743 0.3457 0.6286 0.130 Uiso 1 1 calc GR . . . .
H27C H 0.8285 0.4697 0.6134 0.130 Uiso 1 1 calc GR . . . .
C28 C 0.4943(3) 0.3397(5) 0.32670(18) 0.0716(12) Uani 1 1 d . . . . .
C29 C 0.3733(3) 0.3343(7) 0.2298(2) 0.0864(16) Uani 1 1 d . . . . .
C30 C 0.3798(6) 0.376(2) 0.1703(3) 0.212(8) Uani 1 1 d . . . . .
H30A H 0.3734 0.4693 0.1675 0.318 Uiso 1 1 calc GR . . . .
H30B H 0.3288 0.3365 0.1398 0.318 Uiso 1 1 calc GR . . . .
H30C H 0.4416 0.3511 0.1637 0.318 Uiso 1 1 calc GR . . . .
C31 C 0.3638(13) 0.1956(19) 0.2268(8) 0.268(10) Uani 1 1 d . . . . .
H31A H 0.3481 0.1683 0.1848 0.402 Uiso 1 1 calc GR . . . .
H31B H 0.3129 0.1691 0.2455 0.402 Uiso 1 1 calc GR . . . .
H31C H 0.4238 0.1562 0.2480 0.402 Uiso 1 1 calc GR . . . .
C32 C 0.2978(6) 0.396(2) 0.2524(4) 0.250(11) Uani 1 1 d . . . . .
H32A H 0.2951 0.3571 0.2908 0.375 Uiso 1 1 calc GR . . . .
H32B H 0.2365 0.3842 0.2234 0.375 Uiso 1 1 calc GR . . . .
H32C H 0.3115 0.4871 0.2582 0.375 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
Cl1 C3 1.745(6) . ?
O1 C6 1.393(6) . ?
O1 C7 1.386(6) . ?
O2 C7 1.193(5) . ?
O3 C28 1.280(5) . ?
O3 C29 1.473(5) . ?
O4 C28 1.177(6) . ?
O5 C20 1.191(4) . ?
O6 C15 1.333(5) . ?
O6 C16 1.480(5) . ?
O7 C15 1.204(5) . ?
N1 C7 1.341(6) . ?
N1 C8 1.470(5) . ?
N1 C12 1.475(4) . ?
N2 C20 1.406(5) . ?
N2 C21 1.437(4) . ?
N2 C28 1.410(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(9) . ?
C1 C6 1.353(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(12) . ?
C3 C4 1.353(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.503(6) . ?
C9 C13 1.549(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.311(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.509(6) . ?
C12 H12 0.9800 . ?
C12 C14 1.570(6) . ?
C13 H13 0.9800 . ?
C13 C14 1.563(4) . ?
C13 C15 1.509(5) . ?
C14 C20 1.534(4) . ?
C14 C22 1.516(5) . ?
C16 C17 1.528(8) . ?
C16 C18 1.516(8) . ?
C16 C19 1.506(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.387(5) . ?
C21 C26 1.375(6) . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C24 C25 1.372(6) . ?
C24 C27 1.511(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(6) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.432(10) . ?
C29 C31 1.43(2) . ?
C29 C32 1.440(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C7 O1 C6 118.2(3) . . ?
C28 O3 C29 123.6(4) . . ?
C15 O6 C16 123.5(3) . . ?
C7 N1 C8 119.3(3) . . ?
C7 N1 C12 125.1(3) . . ?
C8 N1 C12 114.8(3) . . ?
C20 N2 C21 109.8(3) . . ?
C20 N2 C28 126.8(3) . . ?
C28 N2 C21 123.3(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.7(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 Cl1 119.4(6) . . ?
C2 C3 C4 121.8(6) . . ?
C4 C3 Cl1 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 O1 120.5(6) . . ?
C1 C6 C5 120.5(5) . . ?
C5 C6 O1 118.7(5) . . ?
O2 C7 O1 123.4(4) . . ?
O2 C7 N1 126.3(4) . . ?
N1 C7 O1 110.3(3) . . ?
N1 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
N1 C8 C9 106.7(3) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
C8 C9 H9 110.6 . . ?
C8 C9 C13 111.9(3) . . ?
C10 C9 C8 108.6(4) . . ?
C10 C9 H9 110.6 . . ?
C10 C9 C13 104.4(3) . . ?
C13 C9 H9 110.6 . . ?
C9 C10 H10 123.5 . . ?
C11 C10 C9 113.0(4) . . ?
C11 C10 H10 123.5 . . ?
C10 C11 H11 122.7 . . ?
C10 C11 C12 114.6(4) . . ?
C12 C11 H11 122.7 . . ?
N1 C12 C11 106.7(3) . . ?
N1 C12 H12 111.5 . . ?
N1 C12 C14 105.2(3) . . ?
C11 C12 H12 111.5 . . ?
C11 C12 C14 110.2(3) . . ?
C14 C12 H12 111.5 . . ?
C9 C13 H13 106.3 . . ?
C9 C13 C14 109.2(3) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 C9 116.5(3) . . ?
C15 C13 H13 106.3 . . ?
C15 C13 C14 111.6(3) . . ?
C13 C14 C12 105.8(3) . . ?
C20 C14 C12 108.5(3) . . ?
C20 C14 C13 111.1(3) . . ?
C22 C14 C12 111.3(3) . . ?
C22 C14 C13 117.4(3) . . ?
C22 C14 C20 102.5(3) . . ?
O6 C15 C13 107.6(3) . . ?
O7 C15 O6 126.8(4) . . ?
O7 C15 C13 125.5(4) . . ?
O6 C16 C17 108.9(4) . . ?
O6 C16 C18 101.5(4) . . ?
O6 C16 C19 109.8(4) . . ?
C18 C16 C17 112.2(5) . . ?
C19 C16 C17 112.0(5) . . ?
C19 C16 C18 111.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 N2 126.9(3) . . ?
O5 C20 C14 125.5(3) . . ?
N2 C20 C14 107.7(3) . . ?
C22 C21 N2 109.4(3) . . ?
C26 C21 N2 129.4(3) . . ?
C26 C21 C22 121.2(3) . . ?
C21 C22 C14 109.6(3) . . ?
C23 C22 C14 130.9(3) . . ?
C23 C22 C21 119.4(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 120.0(4) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C27 121.5(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(4) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 118.1(4) . . ?
C21 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 N2 111.2(4) . . ?
O4 C28 O3 126.9(4) . . ?
O4 C28 N2 121.9(4) . . ?
C30 C29 O3 103.9(4) . . ?
C30 C29 C32 115.0(11) . . ?
C31 C29 O3 108.3(8) . . ?
C31 C29 C30 106.4(12) . . ?
C31 C29 C32 112.5(14) . . ?
C32 C29 O3 110.2(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
