# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ridi_14_11_p3
_database_code_depnum_ccdc_archive 'CCDC 1910229'
loop_
_audit_author_name
_audit_author_address
'Oleksii Shemchuk'
;University of Bologna
Italy
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H51 N3 O11, C6 H14 O3'
_chemical_formula_sum            'C49 H65 N3 O14'
_chemical_formula_weight         920.04
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.5074(5)
_cell_length_b                   16.5074(5)
_cell_length_c                   36.8034(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10028.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.570
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            21528
_diffrn_reflns_point_group_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.570
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_radiation_monochromator  graphite
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.728
_reflns_number_gt                3413
_reflns_number_total             7430
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2188
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      1.069
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B,H048} of C2, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H04G,H04H,H04I} of C047, {H04J,H04K,H04L} of C049, {H05A,
  H05B,H05C} of C052, {H05G,H05H,H05I} of C053, {H05D,H05E,H05F} of C054, {H06A,
  H06B,H06C} of C064, {H09A,H09B,H09C} of C090, {H2AA,H2AB,H2AC} of C2AA, {H03A,
  H03B,H03C} of C038, {H04A,H04B,H04C} of C040, {H04D,H04E,H04F} of C043
2.a Ternary CH refined with riding coordinates:
 C030(H030), C031(H031), C035(H035), C036(H036), C041(H041), C045(H045),
 C050(H050)
2.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C4(H4A,H4B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2(H2A,H2B)
2.c Me refined with riding coordinates:
 C040(H04A,H04B,H04C)
2.d Aromatic/amide H refined with riding coordinates:
 N009(H009), N011(H011), C019(H019), C021(H021), C023(H023), C032(H032),
 C037(H037), C042(H042), C051(H051), C057(H057)
2.e Idealised Me refined as rotating group:
 C038(H03A,H03B,H03C), C043(H04D,H04E,H04F), C047(H04G,H04H,H04I), C049(H04J,
 H04K,H04L), C052(H05A,H05B,H05C), C053(H05G,H05H,H05I), C054(H05D,H05E,H05F),
 C064(H06A,H06B,H06C), C090(H09A,H09B,H09C), C2AA(H2AA,H2AB,H2AC)
2.f Idealised tetrahedral OH refined as rotating group:
 O013(H013), O015(H015), O024(H024), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
N001 N 0.8844(5) 0.7348(5) 0.00039(17) 0.065(2) Uani 1 1 d . . . . .
C002 C 0.7876(5) 0.6419(6) -0.0069(2) 0.060(2) Uani 1 1 d . . . . .
O003 O 0.7676(3) 0.5786(4) 0.10097(12) 0.088(2) Uani 1 1 d . . . . .
C004 C 0.8296(6) 0.6595(6) 0.0563(2) 0.069(3) Uani 1 1 d . . . . .
C005 C 0.8351(5) 0.6789(6) 0.0188(2) 0.063(2) Uani 1 1 d . . . . .
O006 O 0.7161(4) 0.5818(4) -0.08567(15) 0.103(2) Uani 1 1 d . . . . .
C007 C 0.7261(5) 0.5622(5) 0.0387(2) 0.063(2) Uani 1 1 d . . . . .
O008 O 0.5890(4) 0.4430(3) -0.03930(18) 0.0846(18) Uani 1 1 d . . . . .
N009 N 0.8859(5) 0.6891(4) 0.08226(17) 0.075(2) Uani 1 1 d . . . . .
H009 H 0.871063 0.722344 0.098977 0.090 Uiso 1 1 calc R . . . .
C010 C 0.7319(6) 0.5818(6) 0.0012(2) 0.063(2) Uani 1 1 d . . . . .
N011 N 0.8099(5) 0.6746(4) -0.04060(16) 0.070(2) Uani 1 1 d . . . . .
H011 H 0.789102 0.661192 -0.061149 0.085 Uiso 1 1 calc R . . . .
C012 C 0.6831(5) 0.5386(6) -0.0240(2) 0.060(2) Uani 1 1 d . . . . .
O013 O 0.6697(4) 0.4720(4) 0.08310(15) 0.102(2) Uani 1 1 d . . . . .
H013 H 0.698728 0.501175 0.095575 0.154 Uiso 1 1 calc GR . . . .
C014 C 0.6301(6) 0.4791(6) -0.0114(3) 0.078(3) Uani 1 1 d . . . . .
O015 O 1.0962(5) 0.3802(4) 0.09736(16) 0.112(2) Uani 1 1 d . . . . .
H015 H 1.072020 0.339454 0.090586 0.168 Uiso 1 1 calc GR . . . .
O016 O 0.6688(4) 0.4043(4) -0.08900(15) 0.092(2) Uani 1 1 d . . . . .
O017 O 0.9877(4) 0.6265(4) 0.05337(15) 0.105(2) Uani 1 1 d . . . . .
C019 C 0.9107(7) 0.7772(6) -0.0608(2) 0.086(3) Uani 1 1 d . . . . .
H019 H 0.899535 0.772864 -0.085496 0.103 Uiso 1 1 calc R . . . .
C020 C 0.6718(5) 0.4968(6) 0.0491(2) 0.076(3) Uani 1 1 d . . . . .
C021 C 0.9815(6) 0.8360(5) -0.0108(2) 0.089(3) Uani 1 1 d . . . . .
H021 H 1.019129 0.873080 -0.002061 0.106 Uiso 1 1 calc R . . . .
C022 C 0.7741(6) 0.6014(6) 0.0660(2) 0.075(3) Uani 1 1 d . . . . .
C023 C 0.9406(6) 0.7891(6) 0.0127(2) 0.070(3) Uani 1 1 d . . . . .
H023 H 0.950661 0.793513 0.037495 0.085 Uiso 1 1 calc R . . . .
O024 O 1.0573(4) 0.2537(4) 0.05360(15) 0.104(2) Uani 1 1 d . . . . .
H024 H 1.024767 0.223020 0.043917 0.156 Uiso 1 1 calc GR . . . .
C025 C 0.8682(7) 0.7297(6) -0.0361(2) 0.071(3) Uani 1 1 d . . . . .
C026 C 0.6212(5) 0.4552(6) 0.0241(2) 0.073(3) Uani 1 1 d . . . . .
C027 C 1.0200(6) 0.6876(6) 0.1099(2) 0.077(3) Uani 1 1 d . . . . .
C028 C 0.6813(6) 0.5394(6) -0.0633(2) 0.080(3) Uani 1 1 d . . . . .
C029 C 0.9682(7) 0.8298(6) -0.0493(2) 0.090(3) Uani 1 1 d . . . . .
C030 C 0.9191(6) 0.3559(5) -0.0341(2) 0.076(3) Uani 1 1 d . . . . .
H030 H 0.948045 0.383458 -0.053776 0.091 Uiso 1 1 calc R . . . .
C031 C 1.1487(6) 0.4073(6) 0.0693(3) 0.090(3) Uani 1 1 d . . . . .
H031 H 1.116986 0.442989 0.053442 0.108 Uiso 1 1 calc R . . . .
C032 C 1.0869(6) 0.6439(7) 0.1163(2) 0.082(3) Uani 1 1 d . . . . .
H032 H 1.120703 0.664054 0.134366 0.098 Uiso 1 1 calc R . . . .
C033 C 0.6240(7) 0.4701(7) -0.0732(3) 0.085(3) Uani 1 1 d . . . . .
C034 C 0.9638(6) 0.6633(6) 0.0799(2) 0.070(3) Uani 1 1 d . . . . .
C035 C 1.1767(6) 0.3350(6) 0.0460(3) 0.093(3) Uani 1 1 d . . . . .
H035 H 1.212246 0.357018 0.027102 0.111 Uiso 1 1 calc R . . . .
C036 C 1.2148(6) 0.4590(7) 0.0867(3) 0.102(3) Uani 1 1 d . . . . .
H036 H 1.241796 0.425318 0.105002 0.123 Uiso 1 1 calc R . . . .
C037 C 0.7219(8) 0.3646(6) -0.0661(3) 0.099(3) Uani 1 1 d . . . . .
H037 H 0.703007 0.348087 -0.043456 0.119 Uiso 1 1 calc R . . . .
C038 C 0.8829(6) 0.4197(5) -0.0091(2) 0.110(4) Uani 1 1 d . . . . .
H03A H 0.836793 0.444065 -0.020618 0.165 Uiso 1 1 calc GR . . . .
H03B H 0.922712 0.460585 -0.004053 0.165 Uiso 1 1 calc GR . . . .
H03C H 0.866269 0.394724 0.013292 0.165 Uiso 1 1 calc GR . . . .
O039 O 0.8149(5) 0.2575(5) -0.0236(2) 0.129(3) Uani 1 1 d . . . . .
C040 C 0.5657(6) 0.3889(6) 0.0348(2) 0.110(3) Uani 1 1 d . . . . .
H04A H 0.568170 0.381355 0.060676 0.165 Uiso 1 1 calc R . . . .
H04B H 0.511342 0.402559 0.027900 0.165 Uiso 1 1 calc R . . . .
H04C H 0.581616 0.339668 0.022881 0.165 Uiso 1 1 calc R . . . .
C041 C 0.8527(6) 0.3026(7) -0.0508(3) 0.097(3) Uani 1 1 d . . . . .
H041 H 0.880063 0.263742 -0.066761 0.116 Uiso 1 1 calc R . . . .
C042 C 1.1140(6) 0.5709(7) 0.0993(2) 0.086(3) Uani 1 1 d . . . . .
H042 H 1.080322 0.548860 0.081593 0.103 Uiso 1 1 calc R . . . .
C043 C 0.5600(6) 0.4913(5) -0.1004(2) 0.103(3) Uani 1 1 d . . . . .
H04D H 0.524768 0.445707 -0.103868 0.155 Uiso 1 1 calc GR . . . .
H04E H 0.585093 0.505215 -0.123100 0.155 Uiso 1 1 calc GR . . . .
H04F H 0.529147 0.536606 -0.091691 0.155 Uiso 1 1 calc GR . . . .
C045 C 0.9794(6) 0.3036(6) -0.0133(2) 0.081(3) Uani 1 1 d . . . . .
H045 H 0.950667 0.275487 0.006331 0.097 Uiso 1 1 calc R . . . .
C047 C 1.0191(8) 0.8789(6) -0.0744(2) 0.153(5) Uani 1 1 d . . . . .
H04G H 1.066407 0.897645 -0.061818 0.230 Uiso 1 1 calc GR . . . .
H04H H 0.988508 0.924482 -0.083000 0.230 Uiso 1 1 calc GR . . . .
H04I H 1.035237 0.846054 -0.094734 0.230 Uiso 1 1 calc GR . . . .
C048 C 1.0521(7) 0.3491(6) 0.0030(2) 0.083(3) Uani 1 1 d . . . . .
C049 C 1.0009(6) 0.7618(6) 0.1324(2) 0.130(4) Uani 1 1 d . . . . .
H04J H 1.043300 0.770397 0.149874 0.194 Uiso 1 1 calc GR . . . .
H04K H 0.950427 0.753951 0.144901 0.194 Uiso 1 1 calc GR . . . .
H04L H 0.996836 0.808256 0.116833 0.194 Uiso 1 1 calc GR . . . .
C050 C 1.1057(6) 0.2923(6) 0.0262(3) 0.092(3) Uani 1 1 d . . . . .
H050 H 1.128131 0.250348 0.010271 0.110 Uiso 1 1 calc R . . . .
C051 C 1.1811(7) 0.5320(7) 0.1061(2) 0.101(3) Uani 1 1 d . . . . .
H051 H 1.211943 0.551763 0.125245 0.122 Uiso 1 1 calc R . . . .
C052 C 1.1034(6) 0.3900(5) -0.0272(2) 0.108(3) Uani 1 1 d . . . . .
H05A H 1.130753 0.349079 -0.041146 0.162 Uiso 1 1 calc GR . . . .
H05B H 1.142688 0.425391 -0.016363 0.162 Uiso 1 1 calc GR . . . .
H05C H 1.068555 0.420738 -0.042905 0.162 Uiso 1 1 calc GR . . . .
C053 C 0.8701(8) 0.5926(9) 0.2169(4) 0.203(7) Uani 1 1 d . . . . .
H05G H 0.812481 0.586683 0.219295 0.304 Uiso 1 1 calc GR . . . .
H05H H 0.884284 0.648836 0.219054 0.304 Uiso 1 1 calc GR . . . .
H05I H 0.896647 0.562320 0.235722 0.304 Uiso 1 1 calc GR . . . .
C054 C 1.2272(6) 0.2729(6) 0.0675(3) 0.137(4) Uani 1 1 d . . . . .
H05D H 1.278055 0.296645 0.074209 0.205 Uiso 1 1 calc GR . . . .
H05E H 1.236657 0.225991 0.052637 0.205 Uiso 1 1 calc GR . . . .
H05F H 1.198199 0.257189 0.088983 0.205 Uiso 1 1 calc GR . . . .
C057 C 0.7948(8) 0.3493(6) -0.0742(3) 0.094(3) Uani 1 1 d . . . . .
H057 H 0.813942 0.368531 -0.096379 0.113 Uiso 1 1 calc R . . . .
C064 C 1.2784(7) 0.4844(8) 0.0594(3) 0.159(5) Uani 1 1 d . . . . .
H06A H 1.302639 0.437144 0.048801 0.238 Uiso 1 1 calc GR . . . .
H06B H 1.319413 0.515837 0.071429 0.238 Uiso 1 1 calc GR . . . .
H06C H 1.253651 0.516471 0.040699 0.238 Uiso 1 1 calc GR . . . .
O065 O 0.9058(7) 0.4810(8) 0.1832(3) 0.164(4) Uani 1 1 d . . . . .
C090 C 0.7773(8) 0.1850(7) -0.0362(5) 0.236(9) Uani 1 1 d . . . . .
H09A H 0.815342 0.154387 -0.050348 0.355 Uiso 1 1 calc GR . . . .
H09B H 0.731230 0.198460 -0.050903 0.355 Uiso 1 1 calc GR . . . .
H09C H 0.759966 0.153185 -0.015748 0.355 Uiso 1 1 calc GR . . . .
C112 C 0.8963(9) 0.5616(13) 0.1806(4) 0.181(7) Uani 1 1 d . . . . .
H11A H 0.855775 0.574365 0.162433 0.217 Uiso 1 1 calc R . . . .
H11B H 0.946976 0.586863 0.173548 0.217 Uiso 1 1 calc R . . . .
O2 O 0.6945(6) 0.3044(5) 0.1092(3) 0.154(3) Uani 1 1 d . . . . .
H2 H 0.699333 0.353744 0.107749 0.231 Uiso 1 1 calc GR . . . .
O3 O 0.8489(5) 0.3690(5) 0.1263(2) 0.126(3) Uani 1 1 d . . . . .
C4 C 0.7679(9) 0.2669(10) 0.0986(4) 0.193(8) Uani 1 1 d . . . . .
H4A H 0.760049 0.237702 0.076025 0.231 Uiso 1 1 calc R . . . .
H4B H 0.784690 0.228503 0.117078 0.231 Uiso 1 1 calc R . . . .
C0AA C 0.8307(9) 0.3292(11) 0.0938(3) 0.176(7) Uani 1 1 d . . . . .
H0AA H 0.879440 0.304016 0.084452 0.212 Uiso 1 1 calc R . . . .
H0AB H 0.812266 0.368564 0.076100 0.212 Uiso 1 1 calc R . . . .
O1 O 1.0101(4) 0.2436(5) -0.03888(16) 0.093(2) Uani 1 1 d . . . . .
O1AA O 0.9891(5) 0.1411(5) -0.0001(3) 0.136(3) Uani 1 1 d . . . . .
C1 C 1.0075(7) 0.1667(9) -0.0301(4) 0.107(4) Uani 1 1 d . . . . .
C2AA C 1.0339(7) 0.1134(6) -0.0609(3) 0.158(5) Uani 1 1 d . . . . .
H2AA H 0.988625 0.103002 -0.076566 0.237 Uiso 1 1 calc GR . . . .
H2AB H 1.054085 0.063136 -0.051414 0.237 Uiso 1 1 calc GR . . . .
H2AC H 1.075938 0.140044 -0.074401 0.237 Uiso 1 1 calc GR . . . .
C1AA C 0.9471(9) 0.4449(11) 0.1524(5) 0.179(7) Uani 1 1 d . . . . .
H1AA H 0.992407 0.479939 0.146638 0.215 Uiso 1 1 calc R . . . .
H1AB H 0.969924 0.394101 0.160874 0.215 Uiso 1 1 calc R . . . .
C2 C 0.9103(9) 0.4293(13) 0.1219(4) 0.192(8) Uani 1 1 d . . . . .
H2A H 0.949585 0.410746 0.104196 0.231 Uiso 1 1 calc R . . . .
H2B H 0.885893 0.478696 0.112700 0.231 Uiso 1 1 calc R . . . .
H048 H 1.035(8) 0.391(8) 0.021(3) 0.231 Uiso 1 1 d 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
N001 C005 1.404(10) . ?
N001 C023 1.368(9) . ?
N001 C025 1.373(9) . ?
C002 C005 1.373(10) . ?
C002 C010 1.385(11) . ?
C002 N011 1.401(9) . ?
O003 C022 1.345(9) . ?
C004 C005 1.421(10) . ?
C004 N009 1.418(9) . ?
C004 C022 1.375(11) . ?
O006 C028 1.225(9) . ?
C007 C010 1.418(10) . ?
C007 C020 1.455(11) . ?
C007 C022 1.434(10) . ?
O008 C014 1.369(9) . ?
O008 C033 1.446(9) . ?
N009 C034 1.357(10) . ?
C010 C012 1.422(10) . ?
N011 C025 1.333(10) . ?
C012 C014 1.395(11) . ?
C012 C028 1.445(11) . ?
O013 C020 1.317(8) . ?
C014 C026 1.371(10) . ?
O015 C031 1.422(9) . ?
O016 C033 1.436(10) . ?
O016 C037 1.382(11) . ?
O017 C034 1.217(8) . ?
C019 C025 1.390(11) . ?
C019 C029 1.354(11) . ?
C020 C026 1.421(11) . ?
C021 C023 1.343(10) . ?
C021 C029 1.435(10) . ?
O024 C050 1.436(9) . ?
C026 C040 1.481(11) . ?
C027 C032 1.339(11) . ?
C027 C034 1.497(11) . ?
C027 C049 1.513(11) . ?
C028 C033 1.527(12) . ?
C029 C047 1.491(11) . ?
C030 C038 1.522(10) . ?
C030 C041 1.534(11) . ?
C030 C045 1.524(10) . ?
C031 C035 1.540(11) . ?
C031 C036 1.526(12) . ?
C032 C042 1.430(12) . ?
C033 C043 1.497(10) . ?
C035 C050 1.550(11) . ?
C035 C054 1.540(11) . ?
C036 C051 1.506(12) . ?
C036 C064 1.514(12) . ?
C037 C057 1.266(11) . ?
O039 C041 1.397(10) . ?
O039 C090 1.426(12) . ?
C041 C057 1.500(12) . ?
C042 C051 1.304(11) . ?
C045 C048 1.538(12) . ?
C045 O1 1.459(9) . ?
C048 C050 1.545(11) . ?
C048 C052 1.554(11) . ?
C053 C112 1.494(16) . ?
O065 C112 1.343(16) . ?
O065 C1AA 1.450(15) . ?
O2 C4 1.415(12) . ?
O3 C0AA 1.397(12) . ?
O3 C2 1.430(17) . ?
C4 C0AA 1.470(17) . ?
O1 C1 1.310(12) . ?
O1AA C1 1.220(12) . ?
C1 C2AA 1.500(13) . ?
C1AA C2 1.302(14) . ?

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
C023 N001 C005 131.6(7) . . ?
C023 N001 C025 119.8(9) . . ?
C025 N001 C005 108.6(8) . . ?
C005 C002 C010 123.2(8) . . ?
C005 C002 N011 106.7(8) . . ?
C010 C002 N011 130.0(9) . . ?
N009 C004 C005 122.4(9) . . ?
C022 C004 C005 116.8(9) . . ?
C022 C004 N009 120.2(8) . . ?
N001 C005 C004 130.8(9) . . ?
C002 C005 N001 106.9(7) . . ?
C002 C005 C004 122.3(9) . . ?
C010 C007 C020 117.8(8) . . ?
C010 C007 C022 122.8(8) . . ?
C022 C007 C020 119.3(8) . . ?
C014 O008 C033 108.4(7) . . ?
C034 N009 C004 118.0(7) . . ?
C002 C010 C007 114.8(9) . . ?
C002 C010 C012 126.4(8) . . ?
C007 C010 C012 118.9(9) . . ?
C025 N011 C002 110.1(7) . . ?
C010 C012 C028 131.4(10) . . ?
C014 C012 C010 119.3(8) . . ?
C014 C012 C028 109.1(9) . . ?
O008 C014 C012 111.5(8) . . ?
O008 C014 C026 122.4(10) . . ?
C026 C014 C012 126.0(9) . . ?
C037 O016 C033 116.0(7) . . ?
C029 C019 C025 120.7(8) . . ?
O013 C020 C007 119.9(9) . . ?
O013 C020 C026 116.7(9) . . ?
C026 C020 C007 123.4(7) . . ?
C023 C021 C029 121.1(9) . . ?
O003 C022 C004 119.7(8) . . ?
O003 C022 C007 120.1(9) . . ?
C004 C022 C007 120.1(8) . . ?
C021 C023 N001 120.3(8) . . ?
N001 C025 C019 120.4(9) . . ?
N011 C025 N001 107.6(9) . . ?
N011 C025 C019 131.9(9) . . ?
C014 C026 C020 114.5(8) . . ?
C014 C026 C040 122.2(9) . . ?
C020 C026 C040 123.3(8) . . ?
C032 C027 C034 119.8(9) . . ?
C032 C027 C049 120.8(9) . . ?
C034 C027 C049 119.4(9) . . ?
O006 C028 C012 131.9(10) . . ?
O006 C028 C033 123.9(8) . . ?
C012 C028 C033 104.2(9) . . ?
C019 C029 C021 117.5(9) . . ?
C019 C029 C047 123.3(9) . . ?
C021 C029 C047 119.2(10) . . ?
C038 C030 C041 111.0(8) . . ?
C038 C030 C045 110.1(7) . . ?
C045 C030 C041 110.1(8) . . ?
O015 C031 C035 110.1(8) . . ?
O015 C031 C036 107.8(8) . . ?
C036 C031 C035 116.9(9) . . ?
C027 C032 C042 129.4(9) . . ?
O008 C033 C028 105.8(8) . . ?
O008 C033 C043 111.6(8) . . ?
O016 C033 O008 108.7(8) . . ?
O016 C033 C028 110.1(9) . . ?
O016 C033 C043 105.6(8) . . ?
C043 C033 C028 115.0(8) . . ?
N009 C034 C027 117.2(9) . . ?
O017 C034 N009 121.0(8) . . ?
O017 C034 C027 121.6(9) . . ?
C031 C035 C050 112.8(8) . . ?
C031 C035 C054 113.2(8) . . ?
C054 C035 C050 110.3(8) . . ?
C051 C036 C031 112.5(9) . . ?
C051 C036 C064 110.4(10) . . ?
C064 C036 C031 111.8(9) . . ?
C057 C037 O016 123.6(11) . . ?
C041 O039 C090 114.1(10) . . ?
O039 C041 C030 109.7(9) . . ?
O039 C041 C057 113.7(9) . . ?
C057 C041 C030 113.1(9) . . ?
C051 C042 C032 126.7(10) . . ?
C030 C045 C048 115.4(8) . . ?
O1 C045 C030 106.6(7) . . ?
O1 C045 C048 108.2(8) . . ?
C045 C048 C050 111.4(8) . . ?
C045 C048 C052 111.0(7) . . ?
C050 C048 C052 110.3(8) . . ?
O024 C050 C035 106.9(7) . . ?
O024 C050 C048 109.8(8) . . ?
C048 C050 C035 114.6(9) . . ?
C042 C051 C036 128.1(10) . . ?
C037 C057 C041 124.9(11) . . ?
C112 O065 C1AA 114.1(14) . . ?
O065 C112 C053 108.1(14) . . ?
C0AA O3 C2 112.5(11) . . ?
O2 C4 C0AA 109.3(12) . . ?
O3 C0AA C4 112.2(11) . . ?
C1 O1 C045 119.1(8) . . ?
O1 C1 C2AA 111.8(11) . . ?
O1AA C1 O1 124.6(12) . . ?
O1AA C1 C2AA 123.6(13) . . ?
C2 C1AA O065 122.4(15) . . ?
C1AA C2 O3 111.7(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
