# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_s
_database_code_depnum_ccdc_archive 'CCDC 1837024'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C154 H136 Cl4 O12'
_chemical_formula_weight         2320.43

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.850(3)
_cell_length_b                   15.150(3)
_cell_length_c                   17.460(3)
_cell_angle_alpha                73.28(3)
_cell_angle_beta                 78.26(3)
_cell_angle_gamma                77.43(3)
_cell_volume                     3385.5(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    12996
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20341
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12996
_reflns_number_gt                8909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1591P)²+0.3778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12996
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2456
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.30234(18) 0.90118(18) 0.31369(15) 0.0549(6) Uani 1 1 d . . .
O2 O -0.00635(15) 0.39645(14) 0.09626(13) 0.0387(5) Uani 1 1 d . . .
C1 C -0.0899(2) 0.7390(2) 0.23780(17) 0.0363(6) Uani 1 1 d . . .
H1 H -0.0550 0.7262 0.1884 0.044 Uiso 1 1 calc R . .
C2 C -0.1705(2) 0.8125(2) 0.23601(18) 0.0391(6) Uani 1 1 d . . .
H2 H -0.1898 0.8497 0.1858 0.047 Uiso 1 1 calc R . .
C3 C -0.2223(2) 0.8308(2) 0.30764(19) 0.0406(6) Uani 1 1 d . . .
C4 C -0.1939(2) 0.7754(2) 0.38091(19) 0.0434(7) Uani 1 1 d . . .
H4 H -0.2302 0.7873 0.4303 0.052 Uiso 1 1 calc R . .
C5 C -0.1132(2) 0.7032(2) 0.38220(18) 0.0392(6) Uani 1 1 d . . .
H5 H -0.0941 0.6661 0.4325 0.047 Uiso 1 1 calc R . .
C6 C -0.0595(2) 0.6841(2) 0.31024(17) 0.0339(6) Uani 1 1 d . . .
C7 C 0.1128(3) 0.7387(2) 0.3718(2) 0.0498(8) Uani 1 1 d . . .
H7 H 0.1070 0.7642 0.3161 0.060 Uiso 1 1 calc R . .
C8 C 0.1250(3) 0.7965(3) 0.4173(3) 0.0614(10) Uani 1 1 d . . .
H8 H 0.1298 0.8602 0.3919 0.074 Uiso 1 1 calc R . .
C9 C 0.1300(3) 0.7622(3) 0.4986(3) 0.0598(9) Uani 1 1 d . . .
H9 H 0.1357 0.8023 0.5299 0.072 Uiso 1 1 calc R . .
C10 C 0.1267(3) 0.6676(3) 0.5345(2) 0.0575(9) Uani 1 1 d . . .
H10 H 0.1309 0.6429 0.5905 0.069 Uiso 1 1 calc R . .
C11 C 0.1173(2) 0.6092(2) 0.4887(2) 0.0451(7) Uani 1 1 d . . .
H11 H 0.1166 0.5447 0.5135 0.054 Uiso 1 1 calc R . .
C12 C 0.1090(2) 0.6446(2) 0.40669(18) 0.0385(6) Uani 1 1 d . . .
C13 C 0.0966(2) 0.5818(2) 0.35877(17) 0.0351(6) Uani 1 1 d . . .
C14 C 0.0250(2) 0.60390(19) 0.31020(16) 0.0329(6) Uani 1 1 d . . .
C15 C 0.0214(2) 0.54723(19) 0.25433(16) 0.0331(6) Uani 1 1 d . . .
C16 C -0.0680(2) 0.5186(2) 0.25418(18) 0.0370(6) Uani 1 1 d . . .
H16 H -0.1257 0.5344 0.2909 0.044 Uiso 1 1 calc R . .
C17 C -0.0741(2) 0.4675(2) 0.20125(18) 0.0381(6) Uani 1 1 d . . .
H17 H -0.1352 0.4480 0.2027 0.046 Uiso 1 1 calc R . .
C18 C 0.0085(2) 0.44501(19) 0.14651(17) 0.0338(6) Uani 1 1 d . . .
C19 C 0.0983(2) 0.47350(19) 0.14491(16) 0.0327(5) Uani 1 1 d . . .
H19 H 0.1553 0.4587 0.1073 0.039 Uiso 1 1 calc R . .
C20 C 0.10359(19) 0.52379(18) 0.19876(16) 0.0317(5) Uani 1 1 d . . .
H20 H 0.1651 0.5427 0.1976 0.038 Uiso 1 1 calc R . .
C21 C 0.1661(2) 0.4906(2) 0.37078(16) 0.0336(6) Uani 1 1 d . . .
C22 C 0.1314(2) 0.4068(2) 0.38557(17) 0.0367(6) Uani 1 1 d . . .
H22 H 0.0630 0.4083 0.3837 0.044 Uiso 1 1 calc R . .
C23 C 0.1943(2) 0.3213(2) 0.40294(16) 0.0356(6) Uani 1 1 d . . .
H23 H 0.1681 0.2653 0.4133 0.043 Uiso 1 1 calc R . .
C24 C 0.2956(2) 0.3163(2) 0.40536(16) 0.0348(6) Uani 1 1 d . . .
C25 C 0.3310(2) 0.4005(2) 0.39029(17) 0.0366(6) Uani 1 1 d . . .
H25 H 0.3996 0.3988 0.3917 0.044 Uiso 1 1 calc R . .
C26 C 0.2684(2) 0.4859(2) 0.37336(17) 0.0367(6) Uani 1 1 d . . .
H26 H 0.2944 0.5419 0.3634 0.044 Uiso 1 1 calc R . .
C27 C 0.3603(2) 0.2241(2) 0.42907(16) 0.0357(6) Uani 1 1 d . . .
C28 C 0.3404(2) 0.1459(2) 0.41232(17) 0.0393(6) Uani 1 1 d . . .
H28 H 0.2888 0.1534 0.3814 0.047 Uiso 1 1 calc R . .
C29 C 0.3945(2) 0.0568(2) 0.43989(17) 0.0382(6) Uani 1 1 d . . .
C30 C 0.4722(2) 0.04563(19) 0.48541(16) 0.0349(6) Uani 1 1 d . . .
C31 C 0.4947(2) 0.1245(2) 0.50122(17) 0.0388(6) Uani 1 1 d . . .
C32 C 0.4386(2) 0.2125(2) 0.47245(17) 0.0394(6) Uani 1 1 d . . .
H32 H 0.4541 0.2658 0.4826 0.047 Uiso 1 1 calc R . .
C33 C 0.5746(3) 0.1116(2) 0.5466(2) 0.0470(7) Uani 1 1 d . . .
H33 H 0.5913 0.1644 0.5566 0.056 Uiso 1 1 calc R . .
C34 C 0.3737(3) -0.0256(2) 0.4247(2) 0.0496(8) Uani 1 1 d . . .
H34 H 0.3224 -0.0192 0.3937 0.059 Uiso 1 1 calc R . .
C73 C -0.4284(5) 1.0169(5) 0.2628(4) 0.130(3) Uani 1 1 d . . .
H73A H -0.4613 1.0489 0.2151 0.195 Uiso 1 1 calc R . .
H73B H -0.4119 1.0634 0.2849 0.195 Uiso 1 1 calc R . .
H73C H -0.4735 0.9797 0.3038 0.195 Uiso 1 1 calc R . .
C74 C -0.3373(3) 0.9560(4) 0.2397(3) 0.0769(14) Uani 1 1 d . . .
H74A H -0.3511 0.9151 0.2095 0.092 Uiso 1 1 calc R . .
H74B H -0.2866 0.9933 0.2051 0.092 Uiso 1 1 calc R . .
C75 C 0.0393(2) 0.3174(2) -0.0081(2) 0.0480(7) Uani 1 1 d . . .
H75A H 0.0938 0.2988 -0.0488 0.072 Uiso 1 1 calc R . .
H75B H -0.0173 0.3555 -0.0346 0.072 Uiso 1 1 calc R . .
H75C H 0.0181 0.2613 0.0306 0.072 Uiso 1 1 calc R . .
C76 C 0.0749(2) 0.3733(2) 0.03592(19) 0.0406(6) Uani 1 1 d . . .
H76A H 0.1335 0.3362 0.0617 0.049 Uiso 1 1 calc R . .
H76B H 0.0949 0.4310 -0.0023 0.049 Uiso 1 1 calc R . .
O3 O 0.81672(14) 0.13250(13) 0.30833(12) 0.0371(4) Uani 1 1 d . . .
O4 O 0.72590(17) 0.78905(15) 0.08380(14) 0.0452(5) Uani 1 1 d . . .
C35 C -0.09387(18) 1.08718(17) 0.04720(16) 0.0282(5) Uani 1 1 d . . .
C36 C -0.0798(2) 1.04698(18) 0.13059(16) 0.0324(5) Uani 1 1 d . . .
H36 H -0.1177 1.0768 0.1709 0.039 Uiso 1 1 calc R . .
C37 C -0.0134(2) 0.96722(18) 0.15242(16) 0.0335(6) Uani 1 1 d . . .
H37 H -0.0069 0.9417 0.2080 0.040 Uiso 1 1 calc R . .
C38 C 0.04703(18) 0.92065(17) 0.09430(16) 0.0286(5) Uani 1 1 d . . .
C39 C 0.03503(18) 0.95872(16) 0.01199(15) 0.0269(5) Uani 1 1 d . . .
C40 C 0.11644(19) 0.83833(18) 0.11568(16) 0.0309(5) Uani 1 1 d . . .
H40 H 0.1235 0.8122 0.1711 0.037 Uiso 1 1 calc R . .
C41 C 0.17525(18) 0.79377(17) 0.05822(16) 0.0301(5) Uani 1 1 d . . .
C42 C 0.16291(19) 0.83177(17) -0.02297(16) 0.0294(5) Uani 1 1 d . . .
H42 H 0.2024 0.8018 -0.0626 0.035 Uiso 1 1 calc R . .
C43 C 0.24898(19) 0.70701(18) 0.08245(16) 0.0304(5) Uani 1 1 d . . .
C44 C 0.2980(2) 0.69132(18) 0.14932(17) 0.0322(5) Uani 1 1 d . . .
H44 H 0.2830 0.7365 0.1800 0.039 Uiso 1 1 calc R . .
C45 C 0.36776(19) 0.61126(18) 0.17145(16) 0.0317(5) Uani 1 1 d . . .
H45 H 0.4002 0.6027 0.2167 0.038 Uiso 1 1 calc R . .
C46 C 0.39110(18) 0.54268(17) 0.12788(16) 0.0295(5) Uani 1 1 d . . .
C47 C 0.33961(19) 0.55710(18) 0.06313(16) 0.0303(5) Uani 1 1 d . . .
H47 H 0.3520 0.5106 0.0340 0.036 Uiso 1 1 calc R . .
C48 C 0.27098(18) 0.63759(18) 0.04032(16) 0.0300(5) Uani 1 1 d . . .
H48 H 0.2383 0.6458 -0.0047 0.036 Uiso 1 1 calc R . .
C49 C 0.3393(2) 0.34956(19) 0.19687(16) 0.0342(6) Uani 1 1 d . . .
H49 H 0.2939 0.3959 0.2190 0.041 Uiso 1 1 calc R . .
C50 C 0.3112(2) 0.2643(2) 0.20413(18) 0.0410(7) Uani 1 1 d . . .
H50 H 0.2472 0.2523 0.2322 0.049 Uiso 1 1 calc R . .
C51 C 0.3758(3) 0.1971(2) 0.17092(19) 0.0451(7) Uani 1 1 d . . .
H51 H 0.3566 0.1388 0.1765 0.054 Uiso 1 1 calc R . .
C52 C 0.4686(3) 0.2151(2) 0.12946(19) 0.0447(7) Uani 1 1 d . . .
H52 H 0.5126 0.1691 0.1060 0.054 Uiso 1 1 calc R . .
C53 C 0.4982(2) 0.29880(19) 0.12178(17) 0.0342(6) Uani 1 1 d . . .
H53 H 0.5619 0.3104 0.0926 0.041 Uiso 1 1 calc R . .
C54 C 0.43422(19) 0.36706(18) 0.15700(16) 0.0303(5) Uani 1 1 d . . .
C55 C 0.60015(18) 0.54752(17) 0.14454(16) 0.0293(5) Uani 1 1 d . . .
C56 C 0.59171(19) 0.61138(18) 0.07016(16) 0.0300(5) Uani 1 1 d . . .
H56 H 0.5565 0.5994 0.0339 0.036 Uiso 1 1 calc R . .
C57 C 0.6331(2) 0.69168(19) 0.04748(17) 0.0348(6) Uani 1 1 d . . .
H57 H 0.6270 0.7339 -0.0041 0.042 Uiso 1 1 calc R . .
C58 C 0.6837(2) 0.71069(19) 0.10034(18) 0.0355(6) Uani 1 1 d . . .
C59 C 0.6942(2) 0.6477(2) 0.17464(19) 0.0397(6) Uani 1 1 d . . .
H59 H 0.7296 0.6599 0.2107 0.048 Uiso 1 1 calc R . .
C60 C 0.6530(2) 0.56658(19) 0.19644(17) 0.0355(6) Uani 1 1 d . . .
H60 H 0.6608 0.5235 0.2473 0.043 Uiso 1 1 calc R . .
C61 C 0.62471(19) 0.37338(17) 0.20533(15) 0.0286(5) Uani 1 1 d . . .
C62 C 0.58824(19) 0.30748(18) 0.27276(16) 0.0310(5) Uani 1 1 d . . .
H62 H 0.5193 0.3179 0.2945 0.037 Uiso 1 1 calc R . .
C63 C 0.6495(2) 0.22681(19) 0.30934(17) 0.0344(6) Uani 1 1 d . . .
H63 H 0.6227 0.1834 0.3556 0.041 Uiso 1 1 calc R . .
C64 C 0.7504(2) 0.21050(18) 0.27736(16) 0.0320(5) Uani 1 1 d . . .
C65 C 0.78944(19) 0.27542(18) 0.21079(16) 0.0318(5) Uani 1 1 d . . .
H65 H 0.8585 0.2651 0.1893 0.038 Uiso 1 1 calc R . .
C66 C 0.72656(19) 0.35596(18) 0.17555(16) 0.0307(5) Uani 1 1 d . . .
H66 H 0.7538 0.4001 0.1301 0.037 Uiso 1 1 calc R . .
C67 C 0.46693(19) 0.45661(17) 0.15121(15) 0.0289(5) Uani 1 1 d . . .
C68 C 0.55795(19) 0.45886(18) 0.16695(15) 0.0285(5) Uani 1 1 d . . .
C69 C 0.8613(3) -0.0145(2) 0.4013(2) 0.0598(10) Uani 1 1 d . . .
H69A H 0.8348 -0.0634 0.4459 0.090 Uiso 1 1 calc R . .
H69B H 0.9126 0.0079 0.4185 0.090 Uiso 1 1 calc R . .
H69C H 0.8909 -0.0401 0.3546 0.090 Uiso 1 1 calc R . .
C70 C 0.7777(2) 0.0655(2) 0.37833(19) 0.0444(7) Uani 1 1 d . . .
H70A H 0.7226 0.0424 0.3660 0.053 Uiso 1 1 calc R . .
H70B H 0.7511 0.0952 0.4237 0.053 Uiso 1 1 calc R . .
C71 C 0.7256(3) 0.8501(2) 0.0049(2) 0.0514(8) Uani 1 1 d . . .
H71A H 0.6561 0.8777 -0.0048 0.062 Uiso 1 1 calc R . .
H71B H 0.7577 0.8154 -0.0365 0.062 Uiso 1 1 calc R . .
C72 C 0.7829(4) 0.9252(3) 0.0003(3) 0.0705(12) Uani 1 1 d . . .
H72A H 0.7954 0.9618 -0.0559 0.106 Uiso 1 1 calc R . .
H72B H 0.8469 0.8966 0.0199 0.106 Uiso 1 1 calc R . .
H72C H 0.7439 0.9663 0.0340 0.106 Uiso 1 1 calc R . .
O1W O 0.3195(2) 0.4138(2) 0.59339(16) 0.0683(8) Uani 1 1 d . . .
O2W O 0.6142(2) 0.4154(2) 0.41993(16) 0.0622(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
O1 C3 1.371(4) . ?
O1 C74 1.434(5) . ?
O2 C18 1.365(3) . ?
O2 C76 1.435(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C14 1.493(4) . ?
C7 C12 1.388(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.491(4) . ?
C13 C14 1.359(4) . ?
C13 C21 1.489(4) . ?
C14 C15 1.487(4) . ?
C15 C20 1.391(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.412(4) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C24 C27 1.483(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 C32 1.398(4) . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.418(4) . ?
C29 C34 1.446(5) . ?
C30 C31 1.409(4) . ?
C30 C30 1.433(5) 2_656 ?
C31 C32 1.399(4) . ?
C31 C33 1.437(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.351(5) 2_656 ?
C33 H33 0.9500 . ?
C34 C33 1.351(5) 2_656 ?
C34 H34 0.9500 . ?
C73 C74 1.452(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.504(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O3 C64 1.376(3) . ?
O3 C70 1.439(4) . ?
O4 C58 1.367(3) . ?
O4 C71 1.422(4) . ?
C35 C42 1.399(3) 2_575 ?
C35 C39 1.428(4) 2_575 ?
C35 C36 1.443(4) . ?
C36 C37 1.359(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.427(4) . ?
C37 H37 0.9500 . ?
C38 C40 1.405(3) . ?
C38 C39 1.416(4) . ?
C39 C39 1.420(5) 2_575 ?
C39 C35 1.428(4) 2_575 ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(4) . ?
C41 C43 1.490(3) . ?
C42 C35 1.399(3) 2_575 ?
C42 H42 0.9500 . ?
C43 C48 1.398(4) . ?
C43 C44 1.404(4) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(4) . ?
C46 C67 1.497(3) . ?
C47 C48 1.385(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.393(4) . ?
C49 C54 1.399(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(4) . ?
C53 H53 0.9500 . ?
C54 C67 1.492(4) . ?
C55 C56 1.388(4) . ?
C55 C60 1.397(4) . ?
C55 C68 1.498(3) . ?
C56 C57 1.378(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(4) . ?
C59 C60 1.388(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.393(4) . ?
C61 C66 1.396(4) . ?
C61 C68 1.488(3) . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(4) . ?
C65 C66 1.396(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.353(4) . ?
C69 C70 1.507(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.500(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C74 116.7(3) . . ?
C18 O2 C76 118.7(2) . . ?
C6 C1 C2 121.5(3) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
O1 C3 C2 125.0(3) . . ?
O1 C3 C4 115.3(3) . . ?
C2 C3 C4 119.8(3) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 C14 120.1(3) . . ?
C5 C6 C14 121.6(3) . . ?
C12 C7 C8 120.9(3) . . ?
C12 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.3(3) . . ?
C7 C12 C13 121.6(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C21 122.2(3) . . ?
C14 C13 C12 123.0(3) . . ?
C21 C13 C12 114.8(2) . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 C6 123.7(3) . . ?
C15 C14 C6 113.6(2) . . ?
C20 C15 C16 117.5(3) . . ?
C20 C15 C14 122.4(2) . . ?
C16 C15 C14 120.0(3) . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O2 C18 C17 115.4(2) . . ?
O2 C18 C19 125.0(3) . . ?
C17 C18 C19 119.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.9(2) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C13 121.2(2) . . ?
C26 C21 C13 120.9(3) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 C27 120.1(3) . . ?
C25 C24 C27 122.0(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.6(3) . . ?
C28 C27 C24 120.2(3) . . ?
C32 C27 C24 121.1(3) . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C34 122.5(3) . . ?
C30 C29 C34 118.2(3) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 C30 120.5(3) . 2_656 ?
C29 C30 C30 119.8(3) . 2_656 ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C33 122.2(3) . . ?
C30 C31 C33 118.7(3) . . ?
C27 C32 C31 121.7(3) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C31 121.1(3) 2_656 . ?
C34 C33 H33 119.5 2_656 . ?
C31 C33 H33 119.5 . . ?
C33 C34 C29 121.7(3) 2_656 . ?
C33 C34 H34 119.2 2_656 . ?
C29 C34 H34 119.2 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 C74 C73 106.1(4) . . ?
O1 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
O1 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O2 C76 C75 107.4(2) . . ?
O2 C76 H76A 110.2 . . ?
C75 C76 H76A 110.2 . . ?
O2 C76 H76B 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C64 O3 C70 116.9(2) . . ?
C58 O4 C71 117.5(2) . . ?
C42 C35 C39 119.5(2) 2_575 2_575 ?
C42 C35 C36 122.4(2) 2_575 . ?
C39 C35 C36 118.1(2) 2_575 . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C40 C38 C39 119.0(2) . . ?
C40 C38 C37 122.7(2) . . ?
C39 C38 C37 118.2(2) . . ?
C38 C39 C39 120.8(3) . 2_575 ?
C38 C39 C35 119.3(2) . 2_575 ?
C39 C39 C35 120.0(3) 2_575 2_575 ?
C41 C40 C38 122.1(2) . . ?
C41 C40 H40 119.0 . . ?
C38 C40 H40 119.0 . . ?
C40 C41 C42 118.5(2) . . ?
C40 C41 C43 121.0(2) . . ?
C42 C41 C43 120.5(2) . . ?
C35 C42 C41 121.6(2) 2_575 . ?
C35 C42 H42 119.2 2_575 . ?
C41 C42 H42 119.2 . . ?
C48 C43 C44 117.5(2) . . ?
C48 C43 C41 121.4(2) . . ?
C44 C43 C41 121.2(2) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 117.5(2) . . ?
C47 C46 C67 121.5(2) . . ?
C45 C46 C67 121.0(2) . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C43 121.1(2) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C54 C49 H49 120.0 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.7(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 118.7(2) . . ?
C49 C54 C67 120.8(2) . . ?
C53 C54 C67 120.5(2) . . ?
C56 C55 C60 117.9(2) . . ?
C56 C55 C68 121.0(2) . . ?
C60 C55 C68 121.0(2) . . ?
C57 C56 C55 121.8(3) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 119.7(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
O4 C58 C59 116.3(3) . . ?
O4 C58 C57 124.0(3) . . ?
C59 C58 C57 119.7(3) . . ?
C58 C59 C60 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.9(3) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C62 C61 C66 117.2(2) . . ?
C62 C61 C68 121.4(2) . . ?
C66 C61 C68 121.5(2) . . ?
C61 C62 C63 122.2(2) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C64 C63 C62 119.3(2) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
O3 C64 C65 116.3(2) . . ?
O3 C64 C63 123.8(2) . . ?
C65 C64 C63 119.9(2) . . ?
C64 C65 C66 119.6(2) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 121.8(2) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C68 C67 C54 122.0(2) . . ?
C68 C67 C46 123.1(2) . . ?
C54 C67 C46 114.9(2) . . ?
C67 C68 C61 122.6(2) . . ?
C67 C68 C55 122.3(2) . . ?
C61 C68 C55 115.1(2) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O3 C70 C69 108.4(3) . . ?
O3 C70 H70A 110.0 . . ?
C69 C70 H70A 110.0 . . ?
O3 C70 H70B 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O4 C71 C72 106.9(3) . . ?
O4 C71 H71A 110.3 . . ?
C72 C71 H71A 110.3 . . ?
O4 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.062

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 648 221 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_feng2a
_database_code_depnum_ccdc_archive 'CCDC 1837025'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H46 N2'
_chemical_formula_sum            'C50 H46 N2'
_chemical_formula_weight         674.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H46N2
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'

_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                   10.1039(4)
_cell_length_b                   14.5087(9)
_cell_length_c                   15.0844(8)
_cell_angle_alpha                65.241(5)
_cell_angle_beta                 89.939(4)
_cell_angle_gamma                69.932(5)
_cell_volume                     1859.55(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5102
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      74.7910
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96620
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10336
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00 141.00   1.00    5.00    --  110.57 -30.00-150.00  101
  2  ω    -68.00  30.00   1.00    2.00    --  -40.57  57.00  30.00   98
  3  ω    -72.00  37.00   1.00    2.00    --  -40.57  77.00-120.00  109
  4  ω    -70.00  33.00   1.00    2.00    --  -40.57  57.00 150.00  103
  5  ω    143.00 178.00   1.00    5.00    --  110.57  45.00-150.00   35
  6  ω     87.00 127.00   1.00    5.00    --  110.57  45.00-150.00   40
  7  ω     38.00 138.00   1.00    5.00    --  110.57 -30.00  30.00  100
  8  ω     90.00 170.00   1.00    5.00    --  110.57  45.00  30.00   80
  9  ω     45.00 121.00   1.00    5.00    --  110.57-125.00-150.00   76
 10  ω     32.00 141.00   1.00    5.00    --  110.57 -77.00   0.00  109
 11  ω     28.00  88.00   1.00    5.00    --  110.57 -94.00-150.00   60
 12  ω     26.00 108.00   1.00    5.00    --  110.57 -94.00 -90.00   82
;
_diffrn_measurement_device       'kappa 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      0.0500775000
_diffrn_orient_matrix_UB_12      0.0460992000
_diffrn_orient_matrix_UB_13      -0.1002423000
_diffrn_orient_matrix_UB_21      0.1530483000
_diffrn_orient_matrix_UB_22      -0.0846378000
_diffrn_orient_matrix_UB_23      0.0472650000
_diffrn_orient_matrix_UB_31      -0.0343114000
_diffrn_orient_matrix_UB_32      -0.0815792000
_diffrn_orient_matrix_UB_33      -0.0270258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5575
_reflns_number_total             6588
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
2.b Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
;
_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
N1 N 0.17615(12) 0.64716(9) 0.05235(9) 0.0316(3) Uani 1 1 d . . . . .
N2 N -0.09499(12) 0.23495(9) 0.64316(9) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.65300(14) -0.06522(11) 0.89788(9) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.69232(15) -0.02221(11) 0.95636(10) 0.0309(3) Uani 1 1 d . . . . .
H2 H 0.6915 0.0501 0.9252 0.037 Uiso 1 1 calc R . . . .
C3 C 0.73219(16) -0.08125(12) 1.05761(10) 0.0317(3) Uani 1 1 d . . . . .
H3 H 0.7557 -0.0484 1.0949 0.038 Uiso 1 1 calc R . . . .
C4 C 0.73845(14) -0.18841(12) 1.10604(10) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.69365(13) -0.23345(11) 1.04961(10) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.64900(13) -0.17110(11) 0.94513(9) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.79069(16) -0.25569(12) 1.21068(10) 0.0330(3) Uani 1 1 d . . . . .
H7 H 0.8209 -0.2262 1.2488 0.040 Uiso 1 1 calc R . . . .
C8 C 0.79732(16) -0.35987(12) 1.25515(10) 0.0345(3) Uani 1 1 d . . . . .
H8 H 0.8328 -0.4025 1.3241 0.041 Uiso 1 1 calc R . . . .
C9 C 0.75216(15) -0.40792(12) 1.20093(10) 0.0311(3) Uani 1 1 d . . . . .
C10 C 0.70021(14) -0.34372(11) 1.09739(10) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.75918(16) -0.51601(12) 1.24578(11) 0.0371(3) Uani 1 1 d . . . . .
H11 H 0.7942 -0.5598 1.3147 0.045 Uiso 1 1 calc R . . . .
C12 C 0.71582(16) -0.55974(12) 1.19094(12) 0.0381(3) Uani 1 1 d . . . . .
H12 H 0.7202 -0.6330 1.2228 0.046 Uiso 1 1 calc R . . . .
C13 C 0.66594(16) -0.49790(12) 1.08989(12) 0.0347(3) Uani 1 1 d . . . . .
H13 H 0.6369 -0.5295 1.0534 0.042 Uiso 1 1 calc R . . . .
C14 C 0.65791(14) -0.38987(11) 1.04121(10) 0.0290(3) Uani 1 1 d . . . . .
C15 C 0.60530(15) -0.32315(12) 0.93721(11) 0.0303(3) Uani 1 1 d . . . . .
H15 H 0.5739 -0.3525 0.8994 0.036 Uiso 1 1 calc R . . . .
C16 C 0.59976(15) -0.21918(11) 0.89230(10) 0.0282(3) Uani 1 1 d . . . . .
H16 H 0.5622 -0.1764 0.8237 0.034 Uiso 1 1 calc R . . . .
C17 C 0.61849(14) 0.00140(11) 0.78888(9) 0.0247(3) Uani 1 1 d . . . . .
C18 C 0.52840(14) 0.11199(11) 0.74876(10) 0.0261(3) Uani 1 1 d . . . . .
H18 H 0.4910 0.1434 0.7918 0.031 Uiso 1 1 calc R . . . .
C19 C 0.49281(14) 0.17643(10) 0.64741(10) 0.0253(3) Uani 1 1 d . . . . .
H19 H 0.4307 0.2512 0.6222 0.030 Uiso 1 1 calc R . . . .
C20 C 0.54645(13) 0.13368(10) 0.58118(9) 0.0230(3) Uani 1 1 d . . . . .
C21 C 0.64293(14) 0.02472(10) 0.62114(9) 0.0248(3) Uani 1 1 d . . . . .
H21 H 0.6856 -0.0052 0.5781 0.030 Uiso 1 1 calc R . . . .
C22 C 0.67720(14) -0.04031(10) 0.72276(10) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.7416 -0.1145 0.7481 0.031 Uiso 1 1 calc R . . . .
C23 C 0.50568(14) 0.20302(10) 0.47229(9) 0.0232(3) Uani 1 1 d . . . . .
C24 C 0.36758(14) 0.27132(10) 0.42902(9) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.24697(13) 0.26170(10) 0.48414(9) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.23425(13) 0.16057(10) 0.53830(9) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.3048 0.0963 0.5399 0.027 Uiso 1 1 calc R . . . .
C27 C 0.12190(14) 0.15138(10) 0.58958(9) 0.0238(3) Uani 1 1 d . . . . .
H27 H 0.1169 0.0813 0.6250 0.029 Uiso 1 1 calc R . . . .
C28 C 0.01491(13) 0.24405(10) 0.59015(9) 0.0241(3) Uani 1 1 d . . . . .
C29 C 0.02575(14) 0.34628(10) 0.53370(10) 0.0258(3) Uani 1 1 d . . . . .
H29 H -0.0451 0.4110 0.5310 0.031 Uiso 1 1 calc R . . . .
C30 C 0.13820(14) 0.35364(10) 0.48222(10) 0.0254(3) Uani 1 1 d . . . . .
H30 H 0.1415 0.4239 0.4442 0.031 Uiso 1 1 calc R . . . .
C31 C 0.32558(13) 0.36213(10) 0.32713(9) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.19494(14) 0.39443(11) 0.26881(10) 0.0270(3) Uani 1 1 d . . . . .
H32 H 0.1380 0.3516 0.2922 0.032 Uiso 1 1 calc R . . . .
C33 C 0.14650(14) 0.48637(11) 0.17851(10) 0.0285(3) Uani 1 1 d . . . . .
H33 H 0.0578 0.5048 0.1411 0.034 Uiso 1 1 calc R . . . .
C34 C 0.22600(14) 0.55342(10) 0.14063(10) 0.0263(3) Uani 1 1 d . . . . .
C35 C 0.35852(14) 0.51991(10) 0.19795(10) 0.0258(3) Uani 1 1 d . . . . .
H35 H 0.4166 0.5617 0.1742 0.031 Uiso 1 1 calc R . . . .
C36 C 0.40579(13) 0.42755(10) 0.28804(9) 0.0246(3) Uani 1 1 d . . . . .
H36 H 0.4957 0.4077 0.3247 0.029 Uiso 1 1 calc R . . . .
C37 C 0.62509(13) 0.18874(9) 0.41465(9) 0.0226(3) Uani 1 1 d . . . . .
C38 C 0.61196(14) 0.16456(10) 0.33521(10) 0.0263(3) Uani 1 1 d . . . . .
H38 H 0.5241 0.1628 0.3152 0.032 Uiso 1 1 calc R . . . .
C39 C 0.72490(15) 0.14320(11) 0.28528(10) 0.0297(3) Uani 1 1 d . . . . .
H39 H 0.7134 0.1279 0.2310 0.036 Uiso 1 1 calc R . . . .
C40 C 0.85481(15) 0.14398(10) 0.31402(10) 0.0304(3) Uani 1 1 d . . . . .
H40 H 0.9327 0.1283 0.2803 0.037 Uiso 1 1 calc R . . . .
C41 C 0.86984(15) 0.16799(11) 0.39266(10) 0.0316(3) Uani 1 1 d . . . . .
H41 H 0.9582 0.1692 0.4125 0.038 Uiso 1 1 calc R . . . .
C42 C 0.75605(14) 0.19025(11) 0.44234(10) 0.0279(3) Uani 1 1 d . . . . .
H42 H 0.7675 0.2067 0.4959 0.033 Uiso 1 1 calc R . . . .
C43 C -0.19428(15) 0.32801(12) 0.65443(11) 0.0330(3) Uani 1 1 d . . . . .
H43A H -0.1424 0.3736 0.6578 0.040 Uiso 1 1 calc R . . . .
H43B H -0.2298 0.3006 0.7178 0.040 Uiso 1 1 calc R . . . .
C44 C -0.32131(17) 0.39924(13) 0.57066(13) 0.0433(4) Uani 1 1 d . . . . .
H44A H -0.3839 0.4602 0.5824 0.065 Uiso 1 1 calc R . . . .
H44B H -0.2873 0.4283 0.5077 0.065 Uiso 1 1 calc R . . . .
H44C H -0.3747 0.3552 0.5678 0.065 Uiso 1 1 calc R . . . .
C45 C -0.11193(14) 0.13035(11) 0.69564(10) 0.0295(3) Uani 1 1 d . . . . .
H45A H -0.0848 0.0890 0.6560 0.035 Uiso 1 1 calc R . . . .
H45B H -0.2140 0.1448 0.7011 0.035 Uiso 1 1 calc R . . . .
C46 C -0.02331(16) 0.05980(12) 0.79866(11) 0.0356(3) Uani 1 1 d . . . . .
H46A H -0.0399 -0.0088 0.8294 0.053 Uiso 1 1 calc R . . . .
H46B H 0.0782 0.0434 0.7940 0.053 Uiso 1 1 calc R . . . .
H46C H -0.0511 0.0993 0.8391 0.053 Uiso 1 1 calc R . . . .
C47 C 0.02770(15) 0.69545(11) 0.00497(11) 0.0341(3) Uani 1 1 d . . . . .
H47A H -0.0031 0.7762 -0.0268 0.041 Uiso 1 1 calc R . . . .
H47B H -0.0318 0.6754 0.0565 0.041 Uiso 1 1 calc R . . . .
C48 C 0.00019(16) 0.66029(13) -0.07213(12) 0.0395(3) Uani 1 1 d . . . . .
H48A H -0.1016 0.6960 -0.1006 0.059 Uiso 1 1 calc R . . . .
H48B H 0.0566 0.6815 -0.1246 0.059 Uiso 1 1 calc R . . . .
H48C H 0.0278 0.5806 -0.0412 0.059 Uiso 1 1 calc R . . . .
C49 C 0.26722(15) 0.70460(11) 0.00321(10) 0.0300(3) Uani 1 1 d . . . . .
H49A H 0.2364 0.7379 -0.0692 0.036 Uiso 1 1 calc R . . . .
H49B H 0.3664 0.6506 0.0190 0.036 Uiso 1 1 calc R . . . .
C50 C 0.26690(18) 0.79399(12) 0.03113(12) 0.0398(3) Uani 1 1 d . . . . .
H50A H 0.3308 0.8286 -0.0051 0.060 Uiso 1 1 calc R . . . .
H50B H 0.1697 0.8492 0.0140 0.060 Uiso 1 1 calc R . . . .
H50C H 0.2999 0.7618 0.1025 0.060 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
N1 C34 1.3752(17) . ?
N1 C47 1.4537(18) . ?
N1 C49 1.4484(17) . ?
N2 C28 1.3785(17) . ?
N2 C43 1.4563(18) . ?
N2 C45 1.4596(16) . ?
C1 C2 1.3990(19) . ?
C1 C6 1.4124(18) . ?
C1 C17 1.4826(18) . ?
C2 C3 1.377(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.4235(19) . ?
C4 C7 1.4423(19) . ?
C5 C6 1.4259(18) . ?
C5 C10 1.4300(18) . ?
C6 C16 1.4400(19) . ?
C7 C8 1.349(2) . ?
C8 C9 1.435(2) . ?
C9 C10 1.4249(19) . ?
C9 C11 1.399(2) . ?
C10 C14 1.422(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.3969(19) . ?
C14 C15 1.434(2) . ?
C15 C16 1.3506(19) . ?
C17 C18 1.3982(19) . ?
C17 C22 1.4037(19) . ?
C18 C19 1.3834(19) . ?
C19 C20 1.4014(18) . ?
C20 C21 1.3994(18) . ?
C20 C23 1.4875(17) . ?
C21 C22 1.3875(18) . ?
C23 C24 1.3661(18) . ?
C23 C37 1.4938(17) . ?
C24 C25 1.4877(17) . ?
C24 C31 1.4831(17) . ?
C25 C26 1.4006(17) . ?
C25 C30 1.3964(18) . ?
C26 C27 1.3858(18) . ?
C27 C28 1.4102(18) . ?
C28 C29 1.4107(17) . ?
C29 C30 1.3847(18) . ?
C31 C32 1.4031(19) . ?
C31 C36 1.4013(17) . ?
C32 C33 1.3804(19) . ?
C33 C34 1.4098(18) . ?
C34 C35 1.4074(19) . ?
C35 C36 1.3811(18) . ?
C37 C38 1.4004(18) . ?
C37 C42 1.3981(18) . ?
C38 C39 1.3843(19) . ?
C39 C40 1.388(2) . ?
C40 C41 1.391(2) . ?
C41 C42 1.391(2) . ?
C43 C44 1.520(2) . ?
C45 C46 1.519(2) . ?
C47 C48 1.512(2) . ?
C49 C50 1.521(2) . ?

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
C34 N1 C47 121.47(11) . . ?
C34 N1 C49 121.97(12) . . ?
C49 N1 C47 116.54(11) . . ?
C28 N2 C43 121.34(11) . . ?
C28 N2 C45 121.67(11) . . ?
C43 N2 C45 116.88(11) . . ?
C2 C1 C6 118.57(12) . . ?
C2 C1 C17 118.90(12) . . ?
C6 C1 C17 122.53(12) . . ?
C3 C2 C1 122.17(12) . . ?
C2 C3 C4 120.87(13) . . ?
C3 C4 C5 118.55(12) . . ?
C3 C4 C7 122.41(13) . . ?
C5 C4 C7 119.03(12) . . ?
C4 C5 C6 120.34(12) . . ?
C4 C5 C10 119.69(12) . . ?
C6 C5 C10 119.89(12) . . ?
C1 C6 C5 119.30(12) . . ?
C1 C6 C16 122.74(12) . . ?
C5 C6 C16 117.96(12) . . ?
C8 C7 C4 120.94(13) . . ?
C7 C8 C9 121.67(13) . . ?
C10 C9 C8 118.80(13) . . ?
C11 C9 C8 122.39(13) . . ?
C11 C9 C10 118.80(14) . . ?
C9 C10 C5 119.85(13) . . ?
C14 C10 C5 120.01(12) . . ?
C14 C10 C9 120.12(12) . . ?
C12 C11 C9 120.73(14) . . ?
C11 C12 C13 120.79(13) . . ?
C12 C13 C14 120.85(14) . . ?
C10 C14 C15 118.92(12) . . ?
C13 C14 C10 118.70(13) . . ?
C13 C14 C15 122.36(13) . . ?
C16 C15 C14 120.86(13) . . ?
C15 C16 C6 122.12(12) . . ?
C18 C17 C1 119.52(12) . . ?
C18 C17 C22 117.56(12) . . ?
C22 C17 C1 122.87(12) . . ?
C19 C18 C17 121.14(12) . . ?
C18 C19 C20 121.34(12) . . ?
C19 C20 C23 121.00(11) . . ?
C21 C20 C19 117.62(12) . . ?
C21 C20 C23 121.34(11) . . ?
C22 C21 C20 120.94(12) . . ?
C21 C22 C17 121.24(12) . . ?
C20 C23 C37 115.11(11) . . ?
C24 C23 C20 121.71(11) . . ?
C24 C23 C37 123.14(11) . . ?
C23 C24 C25 121.26(11) . . ?
C23 C24 C31 123.91(11) . . ?
C31 C24 C25 114.79(11) . . ?
C26 C25 C24 121.88(11) . . ?
C30 C25 C24 121.62(11) . . ?
C30 C25 C26 116.47(11) . . ?
C27 C26 C25 122.01(12) . . ?
C26 C27 C28 121.27(11) . . ?
N2 C28 C27 121.48(11) . . ?
N2 C28 C29 121.76(12) . . ?
C27 C28 C29 116.76(11) . . ?
C30 C29 C28 120.95(12) . . ?
C29 C30 C25 122.48(11) . . ?
C32 C31 C24 121.28(11) . . ?
C36 C31 C24 122.08(12) . . ?
C36 C31 C32 116.30(11) . . ?
C33 C32 C31 122.13(12) . . ?
C32 C33 C34 121.34(12) . . ?
N1 C34 C33 121.65(12) . . ?
N1 C34 C35 121.69(12) . . ?
C35 C34 C33 116.65(12) . . ?
C36 C35 C34 121.34(12) . . ?
C35 C36 C31 122.20(12) . . ?
C38 C37 C23 120.10(11) . . ?
C42 C37 C23 121.74(12) . . ?
C42 C37 C38 117.97(12) . . ?
C39 C38 C37 121.10(13) . . ?
C38 C39 C40 120.40(13) . . ?
C39 C40 C41 119.33(12) . . ?
C42 C41 C40 120.27(13) . . ?
C41 C42 C37 120.93(13) . . ?
N2 C43 C44 113.36(13) . . ?
N2 C45 C46 113.89(12) . . ?
N1 C47 C48 114.18(12) . . ?
N1 C49 C50 114.65(12) . . ?

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
N1 C34 C35 C36 177.93(12) . . . . ?
N2 C28 C29 C30 178.93(12) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C1 C6 C16 C15 175.53(12) . . . . ?
C1 C17 C18 C19 -179.42(12) . . . . ?
C1 C17 C22 C21 -179.66(11) . . . . ?
C2 C1 C6 C5 -3.99(19) . . . . ?
C2 C1 C6 C16 175.25(12) . . . . ?
C2 C1 C17 C18 -46.34(17) . . . . ?
C2 C1 C17 C22 130.93(14) . . . . ?
C2 C3 C4 C5 -4.1(2) . . . . ?
C2 C3 C4 C7 174.87(13) . . . . ?
C3 C4 C5 C6 2.50(19) . . . . ?
C3 C4 C5 C10 179.43(12) . . . . ?
C3 C4 C7 C8 -179.03(14) . . . . ?
C4 C5 C6 C1 1.54(19) . . . . ?
C4 C5 C6 C16 -177.74(12) . . . . ?
C4 C5 C10 C9 -0.32(19) . . . . ?
C4 C5 C10 C14 -178.95(12) . . . . ?
C4 C7 C8 C9 -0.4(2) . . . . ?
C5 C4 C7 C8 -0.1(2) . . . . ?
C5 C6 C16 C15 -5.2(2) . . . . ?
C5 C10 C14 C13 179.79(12) . . . . ?
C5 C10 C14 C15 -1.71(19) . . . . ?
C6 C1 C2 C3 2.5(2) . . . . ?
C6 C1 C17 C18 134.25(13) . . . . ?
C6 C1 C17 C22 -48.48(18) . . . . ?
C6 C5 C10 C9 176.62(11) . . . . ?
C6 C5 C10 C14 -2.00(19) . . . . ?
C7 C4 C5 C6 -176.51(12) . . . . ?
C7 C4 C5 C10 0.42(19) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C9 C11 179.58(14) . . . . ?
C8 C9 C10 C5 -0.13(19) . . . . ?
C8 C9 C10 C14 178.49(12) . . . . ?
C8 C9 C11 C12 -179.44(14) . . . . ?
C9 C10 C14 C13 1.17(19) . . . . ?
C9 C10 C14 C15 179.66(12) . . . . ?
C9 C11 C12 C13 0.8(2) . . . . ?
C10 C5 C6 C1 -175.38(12) . . . . ?
C10 C5 C6 C16 5.34(18) . . . . ?
C10 C9 C11 C12 -0.4(2) . . . . ?
C10 C14 C15 C16 2.0(2) . . . . ?
C11 C9 C10 C5 -179.24(12) . . . . ?
C11 C9 C10 C14 -0.61(19) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C10 -0.8(2) . . . . ?
C12 C13 C14 C15 -179.21(13) . . . . ?
C13 C14 C15 C16 -179.59(13) . . . . ?
C14 C15 C16 C6 1.6(2) . . . . ?
C17 C1 C2 C3 -176.95(13) . . . . ?
C17 C1 C6 C5 175.43(11) . . . . ?
C17 C1 C6 C16 -5.3(2) . . . . ?
C17 C18 C19 C20 -0.50(19) . . . . ?
C18 C17 C22 C21 -2.34(18) . . . . ?
C18 C19 C20 C21 -3.01(18) . . . . ?
C18 C19 C20 C23 178.94(11) . . . . ?
C19 C20 C21 C22 3.83(18) . . . . ?
C19 C20 C23 C24 -44.26(17) . . . . ?
C19 C20 C23 C37 138.08(12) . . . . ?
C20 C21 C22 C17 -1.19(19) . . . . ?
C20 C23 C24 C25 -14.12(18) . . . . ?
C20 C23 C24 C31 163.39(12) . . . . ?
C20 C23 C37 C38 126.37(12) . . . . ?
C20 C23 C37 C42 -48.50(16) . . . . ?
C21 C20 C23 C24 137.76(13) . . . . ?
C21 C20 C23 C37 -39.89(16) . . . . ?
C22 C17 C18 C19 3.17(18) . . . . ?
C23 C20 C21 C22 -178.13(11) . . . . ?
C23 C24 C25 C26 -47.72(18) . . . . ?
C23 C24 C25 C30 134.14(13) . . . . ?
C23 C24 C31 C32 148.66(13) . . . . ?
C23 C24 C31 C36 -38.37(19) . . . . ?
C23 C37 C38 C39 -175.30(11) . . . . ?
C23 C37 C42 C41 174.73(12) . . . . ?
C24 C23 C37 C38 -51.25(17) . . . . ?
C24 C23 C37 C42 133.88(13) . . . . ?
C24 C25 C26 C27 -179.89(11) . . . . ?
C24 C25 C30 C29 -179.43(12) . . . . ?
C24 C31 C32 C33 172.45(12) . . . . ?
C24 C31 C36 C35 -172.21(12) . . . . ?
C25 C24 C31 C32 -33.69(17) . . . . ?
C25 C24 C31 C36 139.28(12) . . . . ?
C25 C26 C27 C28 -0.45(19) . . . . ?
C26 C25 C30 C29 2.33(19) . . . . ?
C26 C27 C28 N2 -178.27(12) . . . . ?
C26 C27 C28 C29 1.90(18) . . . . ?
C27 C28 C29 C30 -1.24(19) . . . . ?
C28 N2 C43 C44 87.44(16) . . . . ?
C28 N2 C45 C46 85.00(16) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
C30 C25 C26 C27 -1.66(18) . . . . ?
C31 C24 C25 C26 134.56(12) . . . . ?
C31 C24 C25 C30 -43.58(17) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C32 C31 C36 C35 1.09(19) . . . . ?
C32 C33 C34 N1 -177.75(13) . . . . ?
C32 C33 C34 C35 1.9(2) . . . . ?
C33 C34 C35 C36 -1.74(19) . . . . ?
C34 N1 C47 C48 -94.68(16) . . . . ?
C34 N1 C49 C50 -91.19(17) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
C37 C23 C24 C25 163.35(11) . . . . ?
C37 C23 C24 C31 -19.14(19) . . . . ?
C37 C38 C39 C40 0.83(19) . . . . ?
C38 C37 C42 C41 -0.24(18) . . . . ?
C38 C39 C40 C41 -0.91(19) . . . . ?
C39 C40 C41 C42 0.4(2) . . . . ?
C40 C41 C42 C37 0.1(2) . . . . ?
C42 C37 C38 C39 -0.25(18) . . . . ?
C43 N2 C28 C27 171.74(12) . . . . ?
C43 N2 C28 C29 -8.4(2) . . . . ?
C43 N2 C45 C46 -91.27(15) . . . . ?
C45 N2 C28 C27 -4.37(19) . . . . ?
C45 N2 C28 C29 175.46(12) . . . . ?
C45 N2 C43 C44 -96.27(15) . . . . ?
C47 N1 C34 C33 14.2(2) . . . . ?
C47 N1 C34 C35 -165.44(13) . . . . ?
C47 N1 C49 C50 87.10(16) . . . . ?
C49 N1 C34 C33 -167.58(13) . . . . ?
C49 N1 C34 C35 12.8(2) . . . . ?
C49 N1 C47 C48 87.02(15) . . . . ?

_olex2_date_sample_data_collection 2017-06-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.855
