# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_exp_2297
_database_code_depnum_ccdc_archive 'CCDC 1821282'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_audit_creation_date             2018-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 F3 N4 Nd O10'
_chemical_formula_sum            'C36 H32 F3 N4 Nd O10'
_chemical_formula_weight         881.89
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1306(5)
_cell_length_b                   11.4102(6)
_cell_length_c                   17.3413(7)
_cell_angle_alpha                70.926(4)
_cell_angle_beta                 88.066(4)
_cell_angle_gamma                72.035(4)
_cell_volume                     1797.08(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2880
_cell_measurement_theta_min      4.2460
_shelx_estimated_absorpt_T_max   0.241
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    11.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.994
_diffrn_reflns_theta_max         65.994
_diffrn_reflns_theta_min         4.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.50    --  -41.14  57.00 -60.00  101
  2  ω   -108.00 -17.00   1.00    1.50    --  -41.14 -57.00 150.00   91
  3  ω     30.00 139.00   1.00    2.60    --  106.40 -77.00 -90.00  109
  4  ω     73.00 107.00   1.00    2.60    --  106.40 -95.00  30.00   34
  5  ω     58.00 108.00   1.00    2.60    --  106.40 -95.00 120.00   50
  6  ω     37.00 135.00   1.00    2.60    --  106.40 -61.00 120.00   98
  7  ω    109.00 167.00   1.00    2.60    --  106.40  77.00  60.00   58
  8  ω     68.00 108.00   1.00    2.60    --  106.40 -95.00-150.00   40
  9  ω     37.00  94.00   1.00    2.60    --  106.40 -45.00 -90.00   57
 10  ω     38.00 132.00   1.00    2.60    --  106.40 -45.00   0.00   94
 11  ω     25.00  50.00   1.00    2.60    --  106.40 -95.00-150.00   25
 12  ω     18.00 170.00   1.00    2.60    --  106.40   0.00-120.00  152
 13  ω   -128.00 -34.00   1.00    1.50    --  -41.14 178.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1477533000
_diffrn_orient_matrix_UB_12      0.0643021000
_diffrn_orient_matrix_UB_13      -0.0429053000
_diffrn_orient_matrix_UB_21      -0.0318556000
_diffrn_orient_matrix_UB_22      -0.1295647000
_diffrn_orient_matrix_UB_23      0.0390220000
_diffrn_orient_matrix_UB_31      -0.0534203000
_diffrn_orient_matrix_UB_32      0.0416300000
_diffrn_orient_matrix_UB_33      0.0743069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5947
_reflns_number_total             6225
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.133
_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     493
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.034
_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)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C24(H24), C26(H26), C29(H29), C32(H32),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
C00Y C 0.1432(4) 0.5104(4) 0.0982(2) 0.0152(8) Uani 1 1 d . . . . .
C1 C 0.5183(5) 0.3203(4) -0.0302(3) 0.0232(9) Uani 1 1 d . . . . .
C2 C 0.6467(5) 0.2352(5) -0.0364(3) 0.0334(11) Uani 1 1 d . . . . .
H2 H 0.6914 0.2553 -0.0844 0.040 Uiso 1 1 calc R . . . .
C3 C 0.7094(5) 0.1217(5) 0.0269(3) 0.0306(11) Uani 1 1 d . . . . .
H3 H 0.7964 0.0663 0.0225 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6410(5) 0.0925(4) 0.0959(3) 0.0287(10) Uani 1 1 d . . . . .
C5 C 0.5133(5) 0.1734(4) 0.1053(3) 0.0232(9) Uani 1 1 d . . . . .
H5 H 0.4692 0.1495 0.1531 0.028 Uiso 1 1 calc R . . . .
C6 C 0.4498(5) 0.2918(4) 0.0426(2) 0.0190(8) Uani 1 1 d . . . . .
C7 C 0.3208(4) 0.3892(4) 0.0499(2) 0.0160(8) Uani 1 1 d . . . . .
C8 C 0.1418(4) 0.5664(4) 0.0147(2) 0.0174(8) Uani 1 1 d . . . . .
C9 C 0.0506(5) 0.6919(4) -0.0404(2) 0.0195(8) Uani 1 1 d . . . . .
C10 C -0.0822(5) 0.7513(4) -0.0203(3) 0.0235(9) Uani 1 1 d . . . . .
H10 H -0.1171 0.7081 0.0270 0.028 Uiso 1 1 calc R . . . .
C11 C -0.1626(5) 0.8739(5) -0.0701(3) 0.0316(11) Uani 1 1 d . . . . .
H11 H -0.2507 0.9136 -0.0564 0.038 Uiso 1 1 calc R . . . .
C12 C -0.1097(5) 0.9353(4) -0.1399(3) 0.0307(11) Uani 1 1 d . . . . .
C13 C 0.0174(6) 0.8784(5) -0.1636(3) 0.0302(10) Uani 1 1 d . . . . .
H13 H 0.0493 0.9210 -0.2124 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0979(5) 0.7556(4) -0.1134(3) 0.0217(9) Uani 1 1 d . . . . .
H14 H 0.1844 0.7156 -0.1289 0.026 Uiso 1 1 calc R . . . .
C15 C 0.0563(4) 0.5538(4) 0.1602(2) 0.0162(8) Uani 1 1 d . . . . .
C16 C 0.0735(5) 0.6541(5) 0.1836(3) 0.0304(11) Uani 1 1 d . . . . .
H16 H 0.1409 0.6922 0.1607 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0083(6) 0.6985(5) 0.2408(3) 0.0366(12) Uani 1 1 d . . . . .
H17 H 0.0028 0.7659 0.2561 0.044 Uiso 1 1 calc R . . . .
C18 C -0.1059(5) 0.6391(5) 0.2738(3) 0.0253(9) Uani 1 1 d . . . . .
C19 C -0.1266(5) 0.5404(4) 0.2523(3) 0.0250(9) Uani 1 1 d . . . . .
H19 H -0.1937 0.5024 0.2759 0.030 Uiso 1 1 calc R . . . .
C20 C -0.0451(5) 0.4985(4) 0.1944(3) 0.0218(9) Uani 1 1 d . . . . .
H20 H -0.0587 0.4325 0.1785 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3161(4) 0.3208(4) 0.2018(2) 0.0135(7) Uani 1 1 d . . . . .
C22 C 0.2602(4) 0.2280(4) 0.2522(2) 0.0136(7) Uani 1 1 d . . . . .
H22 H 0.1789 0.2188 0.2352 0.016 Uiso 1 1 calc R . . . .
C23 C 0.3286(4) 0.1491(4) 0.3288(2) 0.0129(7) Uani 1 1 d . . . . .
C24 C 0.4490(4) 0.1653(4) 0.3546(2) 0.0125(7) Uani 1 1 d . . . . .
H24 H 0.4933 0.1134 0.4060 0.015 Uiso 1 1 calc R . . . .
C25 C 0.5026(4) 0.2591(4) 0.3034(2) 0.0127(7) Uani 1 1 d . . . . .
C26 C 0.4371(4) 0.3369(4) 0.2262(2) 0.0147(7) Uani 1 1 d . . . . .
H26 H 0.4736 0.3986 0.1915 0.018 Uiso 1 1 calc R . . . .
C27 C 0.2740(4) 0.0452(3) 0.3836(2) 0.0125(7) Uani 1 1 d . . . . .
C28 C 0.6339(4) 0.2767(3) 0.3301(2) 0.0130(7) Uani 1 1 d . . . . .
C29 C 0.8454(5) 0.4457(4) 0.5257(3) 0.0225(9) Uani 1 1 d . . . . .
H29 H 0.9307 0.4020 0.5559 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8325(5) 0.6202(5) 0.5785(3) 0.0332(11) Uani 1 1 d . . . . .
H30A H 0.7794 0.6228 0.6251 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.8285 0.7073 0.5457 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.9276 0.5687 0.5966 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.6388(5) 0.6343(5) 0.4887(3) 0.0329(11) Uani 1 1 d . . . . .
H31A H 0.5760 0.6623 0.5266 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.6057 0.5795 0.4677 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.6440 0.7093 0.4444 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.6195(5) 0.2067(4) 0.6695(3) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.6198 0.1208 0.6822 0.030 Uiso 1 1 calc R . . . .
C33 C 0.5506(9) 0.4052(6) 0.7010(4) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.6437 0.4093 0.6945 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.5145 0.4323 0.7464 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.4929 0.4620 0.6521 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.4821(5) 0.2119(5) 0.7857(3) 0.0330(11) Uani 1 1 d . . . . .
H34A H 0.4800 0.1296 0.7834 0.049 Uiso 1 1 calc GR . . . .
H34B H 0.3886 0.2680 0.7839 0.049 Uiso 1 1 calc GR . . . .
H34C H 0.5320 0.1981 0.8356 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.8907(4) -0.0724(4) 0.4044(3) 0.0209(9) Uani 1 1 d . . . . .
H35 H 0.8045 -0.0401 0.3752 0.025 Uiso 1 1 calc R . . . .
F1 F 0.6999(3) -0.0192(3) 0.1589(2) 0.0445(8) Uani 1 1 d . . . . .
F2 F -0.1867(4) 1.0575(3) -0.1869(2) 0.0485(8) Uani 1 1 d . . . . .
F3 F -0.1852(3) 0.6806(3) 0.32997(19) 0.0416(7) Uani 1 1 d . . . . .
N1 N 0.2519(4) 0.4901(3) -0.01439(19) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.2568(3) 0.3965(3) 0.11959(19) 0.0135(6) Uani 1 1 d . . . . .
N3 N 0.7751(4) 0.5619(3) 0.5300(2) 0.0221(8) Uani 1 1 d . . . . .
N4 N 0.5516(4) 0.2731(4) 0.7158(2) 0.0227(8) Uani 1 1 d . . . . .
Nd1 Nd 0.82889(2) 0.15978(2) 0.51306(2) 0.01028(9) Uani 1 1 d . . . . .
O1 O 0.4638(4) 0.4276(3) -0.0962(2) 0.0360(8) Uani 1 1 d . . . . .
H1 H 0.3866 0.4691 -0.0872 0.054 Uiso 1 1 calc GR . . . .
O1W O 0.9413(3) 0.2355(3) 0.38352(17) 0.0179(6) Uani 1 1 d . . . . .
H1WA H 0.8807 0.2670 0.3396 0.027 Uiso 1 1 d GR . . . .
H1WB H 1.0054 0.1686 0.3739 0.027 Uiso 1 1 d GR . . . .
O2 O 0.7113(3) 0.3144(3) 0.27770(17) 0.0237(6) Uani 1 1 d . . . . .
O3 O 0.6539(3) 0.2501(3) 0.40702(16) 0.0161(5) Uani 1 1 d . . . . .
O4 O 0.3471(3) -0.0375(3) 0.44624(16) 0.0175(6) Uani 1 1 d . . . . .
O5 O 0.1567(3) 0.0401(3) 0.36355(16) 0.0145(5) Uani 1 1 d . . . . .
O6 O 0.8053(4) 0.3903(3) 0.48390(19) 0.0272(7) Uani 1 1 d . . . . .
O7 O 0.6828(3) 0.2500(3) 0.61018(19) 0.0259(7) Uani 1 1 d . . . . .
O8 O 0.9078(3) -0.0279(3) 0.46006(16) 0.0150(5) Uani 1 1 d . . . . .
O9 O 0.9850(3) -0.1574(3) 0.3877(2) 0.0277(7) Uani 1 1 d . . . . .


_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
C00Y C8 1.377(6) . ?
C00Y C15 1.480(5) . ?
C00Y N2 1.394(5) . ?
C1 C2 1.388(7) . ?
C1 C6 1.412(6) . ?
C1 O1 1.351(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(7) . ?
C4 C5 1.377(6) . ?
C4 F1 1.356(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(6) . ?
C6 C7 1.464(6) . ?
C7 N1 1.332(5) . ?
C7 N2 1.366(5) . ?
C8 C9 1.472(6) . ?
C8 N1 1.380(5) . ?
C9 C10 1.396(6) . ?
C9 C14 1.391(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(8) . ?
C12 C13 1.369(8) . ?
C12 F2 1.358(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(6) . ?
C15 C20 1.386(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(7) . ?
C18 C19 1.370(6) . ?
C18 F3 1.353(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(5) . ?
C21 C26 1.393(6) . ?
C21 N2 1.439(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(5) . ?
C23 C24 1.397(6) . ?
C23 C27 1.499(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 C26 1.392(5) . ?
C25 C28 1.514(5) . ?
C26 H26 0.9300 . ?
C27 Nd1 2.900(4) 2_656 ?
C27 O4 1.254(5) . ?
C27 O5 1.274(5) . ?
C28 O2 1.237(5) . ?
C28 O3 1.276(5) . ?
C29 H29 0.9300 . ?
C29 N3 1.322(5) . ?
C29 O6 1.252(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N3 1.457(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 N3 1.442(6) . ?
C32 H32 0.9300 . ?
C32 N4 1.317(5) . ?
C32 O7 1.238(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 N4 1.440(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 N4 1.464(6) . ?
C35 H35 0.9300 . ?
C35 Nd1 2.950(4) 2_756 ?
C35 O8 1.266(5) . ?
C35 O9 1.237(5) . ?
Nd1 C27 2.900(4) 2_656 ?
Nd1 C35 2.950(4) 2_756 ?
Nd1 O1W 2.501(3) . ?
Nd1 O3 2.333(3) . ?
Nd1 O4 2.536(3) 2_656 ?
Nd1 O5 2.535(3) 2_656 ?
Nd1 O6 2.446(3) . ?
Nd1 O7 2.472(3) . ?
Nd1 O8 2.597(3) 2_756 ?
Nd1 O8 2.500(2) . ?
Nd1 O9 2.583(3) 2_756 ?
O1 H1 0.8200 . ?
O1W H1WA 0.8961 . ?
O1W H1WB 0.8956 . ?
O4 Nd1 2.536(3) 2_656 ?
O5 Nd1 2.535(3) 2_656 ?
O8 Nd1 2.597(3) 2_756 ?
O9 Nd1 2.583(3) 2_756 ?

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
C8 C00Y C15 132.3(4) . . ?
C8 C00Y N2 105.6(3) . . ?
N2 C00Y C15 122.0(3) . . ?
C2 C1 C6 119.9(4) . . ?
O1 C1 C2 117.1(4) . . ?
O1 C1 C6 122.9(4) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 122.4(5) . . ?
F1 C4 C3 119.6(4) . . ?
F1 C4 C5 118.0(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.5(4) . . ?
C5 C6 C1 117.6(4) . . ?
C5 C6 C7 123.9(4) . . ?
N1 C7 C6 122.1(3) . . ?
N1 C7 N2 110.2(3) . . ?
N2 C7 C6 127.7(4) . . ?
C00Y C8 C9 129.6(4) . . ?
C00Y C8 N1 109.5(3) . . ?
N1 C8 C9 120.8(3) . . ?
C10 C9 C8 121.6(4) . . ?
C14 C9 C8 119.8(4) . . ?
C14 C9 C10 118.6(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 122.5(4) . . ?
F2 C12 C11 118.5(5) . . ?
F2 C12 C13 119.0(4) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C00Y 120.0(4) . . ?
C20 C15 C00Y 121.2(4) . . ?
C20 C15 C16 118.8(4) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 123.0(4) . . ?
F3 C18 C17 118.2(4) . . ?
F3 C18 C19 118.8(4) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C15 C20 C19 120.8(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C26 121.6(4) . . ?
C22 C21 N2 120.8(3) . . ?
C26 C21 N2 117.4(3) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 C27 120.1(4) . . ?
C24 C23 C27 119.4(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 C28 120.6(3) . . ?
C26 C25 C28 119.1(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C23 C27 Nd1 178.5(2) . 2_656 ?
O4 C27 C23 119.4(3) . . ?
O4 C27 Nd1 60.77(19) . 2_656 ?
O4 C27 O5 121.5(3) . . ?
O5 C27 C23 119.0(3) . . ?
O5 C27 Nd1 60.79(19) . 2_656 ?
O2 C28 C25 119.1(3) . . ?
O2 C28 O3 125.8(4) . . ?
O3 C28 C25 115.1(3) . . ?
N3 C29 H29 117.6 . . ?
O6 C29 H29 117.6 . . ?
O6 C29 N3 124.8(4) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
N4 C32 H32 117.6 . . ?
O7 C32 H32 117.6 . . ?
O7 C32 N4 124.9(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
Nd1 C35 H35 175.6 2_756 . ?
O8 C35 H35 118.9 . . ?
O8 C35 Nd1 61.5(2) . 2_756 ?
O9 C35 H35 118.9 . . ?
O9 C35 Nd1 60.8(2) . 2_756 ?
O9 C35 O8 122.1(4) . . ?
C7 N1 C8 107.0(3) . . ?
C00Y N2 C21 124.9(3) . . ?
C7 N2 C00Y 107.7(3) . . ?
C7 N2 C21 125.5(3) . . ?
C29 N3 C30 120.7(4) . . ?
C29 N3 C31 121.7(4) . . ?
C31 N3 C30 117.6(4) . . ?
C32 N4 C33 120.3(4) . . ?
C32 N4 C34 120.6(4) . . ?
C33 N4 C34 119.0(4) . . ?
C27 Nd1 C35 99.09(11) 2_656 2_756 ?
O1W Nd1 C27 145.27(9) . 2_656 ?
O1W Nd1 C35 85.80(10) . 2_756 ?
O1W Nd1 O4 133.93(9) . 2_656 ?
O1W Nd1 O5 142.39(8) . 2_656 ?
O1W Nd1 O8 72.77(9) . 2_756 ?
O1W Nd1 O9 97.31(10) . 2_756 ?
O3 Nd1 C27 98.00(10) . 2_656 ?
O3 Nd1 C35 159.05(11) . 2_756 ?
O3 Nd1 O1W 73.26(9) . . ?
O3 Nd1 O4 72.62(9) . 2_656 ?
O3 Nd1 O5 123.88(9) . 2_656 ?
O3 Nd1 O6 81.51(11) . . ?
O3 Nd1 O7 95.04(10) . . ?
O3 Nd1 O8 139.37(9) . 2_756 ?
O3 Nd1 O8 85.33(9) . . ?
O3 Nd1 O9 156.97(10) . 2_756 ?
O4 Nd1 C27 25.56(10) 2_656 2_656 ?
O4 Nd1 C35 124.51(10) 2_656 2_756 ?
O4 Nd1 O8 118.80(9) 2_656 2_756 ?
O4 Nd1 O9 124.97(10) 2_656 2_756 ?
O5 Nd1 C27 26.02(10) 2_656 2_656 ?
O5 Nd1 C35 73.24(10) 2_656 2_756 ?
O5 Nd1 O4 51.58(9) 2_656 2_656 ?
O5 Nd1 O8 75.30(8) 2_656 2_756 ?
O5 Nd1 O9 76.42(10) 2_656 2_756 ?
O6 Nd1 C27 141.54(10) . 2_656 ?
O6 Nd1 C35 92.48(12) . 2_756 ?
O6 Nd1 O1W 71.70(9) . . ?
O6 Nd1 O4 131.16(10) . 2_656 ?
O6 Nd1 O5 138.33(9) . 2_656 ?
O6 Nd1 O7 68.44(10) . . ?
O6 Nd1 O8 107.93(10) . 2_756 ?
O6 Nd1 O8 144.77(9) . . ?
O6 Nd1 O9 75.55(11) . 2_756 ?
O7 Nd1 C27 73.33(10) . 2_656 ?
O7 Nd1 C35 101.40(11) . 2_756 ?
O7 Nd1 O1W 139.71(10) . . ?
O7 Nd1 O4 73.35(10) . 2_656 ?
O7 Nd1 O5 76.21(9) . 2_656 ?
O7 Nd1 O8 125.41(10) . 2_756 ?
O7 Nd1 O8 145.61(10) . . ?
O7 Nd1 O9 78.48(10) . 2_756 ?
O8 Nd1 C27 97.32(10) 2_756 2_656 ?
O8 Nd1 C27 72.57(9) . 2_656 ?
O8 Nd1 C35 25.37(10) 2_756 2_756 ?
O8 Nd1 C35 88.30(10) . 2_756 ?
O8 Nd1 O1W 73.24(9) . . ?
O8 Nd1 O4 74.01(9) . 2_656 ?
O8 Nd1 O5 75.23(8) . 2_656 ?
O8 Nd1 O8 63.97(10) . 2_756 ?
O8 Nd1 O9 112.54(9) . 2_756 ?
O9 Nd1 C27 101.15(11) 2_756 2_656 ?
O9 Nd1 C35 24.72(10) 2_756 2_756 ?
O9 Nd1 O8 50.04(8) 2_756 2_756 ?
C1 O1 H1 109.5 . . ?
Nd1 O1W H1WA 111.6 . . ?
Nd1 O1W H1WB 111.4 . . ?
H1WA O1W H1WB 102.4 . . ?
C28 O3 Nd1 142.3(2) . . ?
C27 O4 Nd1 93.7(2) . 2_656 ?
C27 O5 Nd1 93.2(2) . 2_656 ?
C29 O6 Nd1 130.5(3) . . ?
C32 O7 Nd1 135.4(3) . . ?
C35 O8 Nd1 93.1(2) . 2_756 ?
C35 O8 Nd1 146.2(3) . . ?
Nd1 O8 Nd1 116.03(10) . 2_756 ?
C35 O9 Nd1 94.5(2) . 2_756 ?

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
C00Y C8 C9 C10 -24.9(7) . . . . ?
C00Y C8 C9 C14 153.4(4) . . . . ?
C00Y C8 N1 C7 -0.4(5) . . . . ?
C00Y C15 C16 C17 178.9(5) . . . . ?
C00Y C15 C20 C19 -179.7(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C1 C6 C7 N1 13.7(6) . . . . ?
C1 C6 C7 N2 -163.1(4) . . . . ?
C2 C1 C6 C5 -2.8(6) . . . . ?
C2 C1 C6 C7 174.5(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C2 C3 C4 F1 179.6(4) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 2.9(6) . . . . ?
C4 C5 C6 C7 -174.3(4) . . . . ?
C5 C6 C7 N1 -169.1(4) . . . . ?
C5 C6 C7 N2 14.1(7) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C6 C7 N1 C8 -176.1(4) . . . . ?
C6 C7 N2 C00Y 175.5(4) . . . . ?
C6 C7 N2 C21 10.6(6) . . . . ?
C8 C00Y C15 C16 -73.5(6) . . . . ?
C8 C00Y C15 C20 104.9(5) . . . . ?
C8 C00Y N2 C7 1.3(4) . . . . ?
C8 C00Y N2 C21 166.3(4) . . . . ?
C8 C9 C10 C11 175.3(4) . . . . ?
C8 C9 C14 C13 -175.5(4) . . . . ?
C9 C8 N1 C7 175.2(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C9 C14 C13 2.8(6) . . . . ?
C10 C11 C12 C13 2.3(7) . . . . ?
C10 C11 C12 F2 -177.6(4) . . . . ?
C11 C12 C13 C14 -2.5(7) . . . . ?
C12 C13 C14 C9 -0.1(7) . . . . ?
C14 C9 C10 C11 -3.0(6) . . . . ?
C15 C00Y C8 C9 0.5(8) . . . . ?
C15 C00Y C8 N1 175.6(4) . . . . ?
C15 C00Y N2 C7 -175.4(4) . . . . ?
C15 C00Y N2 C21 -10.4(6) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C15 C20 C19 -1.2(7) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C16 C17 C18 F3 179.4(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C20 C15 C16 C17 0.4(8) . . . . ?
C21 C22 C23 C24 1.3(5) . . . . ?
C21 C22 C23 C27 -178.0(3) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
C22 C21 N2 C00Y 84.0(5) . . . . ?
C22 C21 N2 C7 -113.6(4) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C22 C23 C27 O4 169.2(3) . . . . ?
C22 C23 C27 O5 -8.0(5) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C23 C24 C25 C28 -179.3(3) . . . . ?
C23 C27 O4 Nd1 -178.3(3) . . . 2_656 ?
C23 C27 O5 Nd1 178.3(3) . . . 2_656 ?
C24 C23 C27 O4 -10.2(5) . . . . ?
C24 C23 C27 O5 172.7(3) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C24 C25 C28 O2 149.6(3) . . . . ?
C24 C25 C28 O3 -30.4(5) . . . . ?
C25 C28 O3 Nd1 143.9(3) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C26 C21 N2 C00Y -100.9(4) . . . . ?
C26 C21 N2 C7 61.5(5) . . . . ?
C26 C25 C28 O2 -29.5(5) . . . . ?
C26 C25 C28 O3 150.6(3) . . . . ?
C27 C23 C24 C25 178.4(3) . . . . ?
C28 C25 C26 C21 -179.9(3) . . . . ?
F1 C4 C5 C6 178.2(4) . . . . ?
F2 C12 C13 C14 177.4(4) . . . . ?
F3 C18 C19 C20 179.8(4) . . . . ?
N1 C7 N2 C00Y -1.6(4) . . . . ?
N1 C7 N2 C21 -166.5(3) . . . . ?
N1 C8 C9 C10 160.4(4) . . . . ?
N1 C8 C9 C14 -21.3(6) . . . . ?
N2 C00Y C8 C9 -175.7(4) . . . . ?
N2 C00Y C8 N1 -0.6(4) . . . . ?
N2 C00Y C15 C16 102.2(5) . . . . ?
N2 C00Y C15 C20 -79.4(5) . . . . ?
N2 C7 N1 C8 1.2(4) . . . . ?
N2 C21 C22 C23 174.4(3) . . . . ?
N2 C21 C26 C25 -175.8(3) . . . . ?
N3 C29 O6 Nd1 -142.5(4) . . . . ?
N4 C32 O7 Nd1 176.6(3) . . . . ?
Nd1 C35 O8 Nd1 150.6(5) 2_756 . . . ?
O1 C1 C2 C3 -178.5(4) . . . . ?
O1 C1 C6 C5 176.3(4) . . . . ?
O1 C1 C6 C7 -6.3(6) . . . . ?
O2 C28 O3 Nd1 -36.0(6) . . . . ?
O4 C27 O5 Nd1 1.2(3) . . . 2_656 ?
O5 C27 O4 Nd1 -1.2(3) . . . 2_656 ?
O6 C29 N3 C30 -178.0(4) . . . . ?
O6 C29 N3 C31 3.2(7) . . . . ?
O7 C32 N4 C33 -1.9(8) . . . . ?
O7 C32 N4 C34 -178.8(5) . . . . ?
O8 C35 O9 Nd1 -5.1(5) . . . 2_756 ?
O9 C35 O8 Nd1 155.6(3) . . . . ?
O9 C35 O8 Nd1 5.0(4) . . . 2_756 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.217
_oxdiff_exptl_absorpt_empirical_full_min 0.623
