# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_mx4093_sq
_database_code_depnum_ccdc_archive 'CCDC 1513028'
_audit_update_record             
;
2016-10-29 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H48 N14 O2, 2(H2 O)'
_chemical_formula_sum            'C50 H52 N14 O4'
_chemical_formula_weight         913.05
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.842(2)
_cell_length_b                   21.609(4)
_cell_length_c                   25.234(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.32(3)
_cell_angle_gamma                90
_cell_volume                     5365.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15663
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4825
_cell_measurement_theta_min      1.2408
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.614
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0297
	          2theta: -20.0699
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0297
	          2theta: -20.0699
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             12615
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0377
_diffrn_orient_matrix_UB_12      -0.0183
_diffrn_orient_matrix_UB_13      -0.0926
_diffrn_orient_matrix_UB_21      0.0151
_diffrn_orient_matrix_UB_22      0.0437
_diffrn_orient_matrix_UB_23      -0.0025
_diffrn_orient_matrix_UB_31      0.0348
_diffrn_orient_matrix_UB_32      -0.0111
_diffrn_orient_matrix_UB_33      0.0154
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8156
_reflns_number_total             9650
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.208
_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)+(0.0670P)²+4.8984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2128
_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 Riding coordinates:
 O3(H3A,H3B), O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C27(H27), C31(H31), C34(H34), C35(H35), C36(H36),
  C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C50(H50A,
 H50B,H50C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5782(2) 0.27581(10) 0.77417(8) 0.0357(5) Uani 1 1 d . . . . .
H1 H 0.5795 0.2406 0.7863 0.054 Uiso 1 1 calc GR . . . .
O2 O 0.8147(2) 0.29743(11) 0.39799(9) 0.0382(6) Uani 1 1 d . . . . .
H2 H 0.8122 0.2638 0.3830 0.057 Uiso 1 1 calc GR . . . .
N1 N 0.5324(2) 0.38236(12) 0.71693(10) 0.0313(6) Uani 1 1 d . . . . .
N2 N 0.7535(3) 0.40759(12) 0.73932(10) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.9805(3) 0.42478(14) 0.75889(12) 0.0426(7) Uani 1 1 d . . . . .
N4 N 1.0546(3) 0.32278(14) 0.74942(12) 0.0421(7) Uani 1 1 d . . . . .
N5 N 1.1258(3) 0.21909(15) 0.74581(16) 0.0625(10) Uani 1 1 d . . . . .
N6 N 0.9015(3) 0.18951(13) 0.73814(11) 0.0372(7) Uani 1 1 d . . . . .
N7 N 0.6751(3) 0.16563(12) 0.72592(10) 0.0334(6) Uani 1 1 d . . . . .
N8 N 0.7137(3) 0.18213(13) 0.43713(11) 0.0381(7) Uani 1 1 d . . . . .
N9 N 0.4883(3) 0.20897(13) 0.42746(11) 0.0372(7) Uani 1 1 d . . . . .
N10 N 0.2681(3) 0.24285(15) 0.42035(14) 0.0551(9) Uani 1 1 d . . . . .
N11 N 0.3443(3) 0.34554(13) 0.41776(11) 0.0373(7) Uani 1 1 d . . . . .
N12 N 0.4226(3) 0.44734(13) 0.40948(11) 0.0371(7) Uani 1 1 d . . . . .
N13 N 0.6448(2) 0.42547(12) 0.43452(10) 0.0304(6) Uani 1 1 d . . . . .
N14 N 0.8575(3) 0.39762(12) 0.46431(10) 0.0326(6) Uani 1 1 d . . . . .
C1 C 0.6742(3) 0.27909(15) 0.61409(12) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.6202(3) 0.33003(15) 0.63993(12) 0.0316(7) Uani 1 1 d . . . . .
H2A H 0.6060 0.3665 0.6210 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5871(3) 0.32833(14) 0.69258(12) 0.0292(7) Uani 1 1 d . . . . .
C4 C 0.6076(3) 0.27387(15) 0.72187(12) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.6591(3) 0.22194(14) 0.69635(12) 0.0303(7) Uani 1 1 d . . . . .
C6 C 0.6915(3) 0.22499(15) 0.64344(12) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.7259 0.1900 0.6270 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3894(3) 0.38027(17) 0.73152(14) 0.0422(9) Uani 1 1 d . . . . .
H7A H 0.3410 0.3520 0.7085 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.3504 0.4208 0.7280 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.3829 0.3666 0.7676 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.6206(3) 0.42102(15) 0.74443(12) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.5771(4) 0.47097(16) 0.77478(13) 0.0403(8) Uani 1 1 d . . . . .
H9 H 0.4852 0.4799 0.7778 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6747(4) 0.50649(17) 0.79999(15) 0.0480(9) Uani 1 1 d . . . . .
H10 H 0.6482 0.5402 0.8202 0.058 Uiso 1 1 calc R . . . .
C11 C 0.8112(4) 0.49327(17) 0.79597(15) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.8775 0.5170 0.8132 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8449(3) 0.44262(16) 0.76477(14) 0.0382(8) Uani 1 1 d . . . . .
C13 C 1.0764(4) 0.4395(2) 0.80203(16) 0.0582(11) Uani 1 1 d . . . . .
H13A H 1.0941 0.4831 0.8023 0.087 Uiso 1 1 calc GR . . . .
H13B H 1.1598 0.4174 0.7970 0.087 Uiso 1 1 calc GR . . . .
H13C H 1.0384 0.4275 0.8352 0.087 Uiso 1 1 calc GR . . . .
C14 C 1.0086(3) 0.37406(16) 0.72552(14) 0.0363(8) Uani 1 1 d . . . . .
C15 C 0.9893(3) 0.37833(16) 0.67128(14) 0.0391(8) Uani 1 1 d . . . . .
H15 H 0.9554 0.4144 0.6559 0.047 Uiso 1 1 calc R . . . .
C16 C 1.0210(4) 0.32801(18) 0.64052(16) 0.0475(9) Uani 1 1 d . . . . .
H16 H 1.0094 0.3297 0.6039 0.057 Uiso 1 1 calc R . . . .
C17 C 1.0705(4) 0.27490(18) 0.66473(17) 0.0496(10) Uani 1 1 d . . . . .
H17 H 1.0941 0.2406 0.6447 0.059 Uiso 1 1 calc R . . . .
C18 C 1.0838(3) 0.27413(17) 0.71876(17) 0.0464(9) Uani 1 1 d . . . . .
C19 C 1.2588(4) 0.2175(2) 0.7718(2) 0.0909(19) Uani 1 1 d . . . . .
H19A H 1.3149 0.1876 0.7546 0.136 Uiso 1 1 calc GR . . . .
H19B H 1.2494 0.2064 0.8083 0.136 Uiso 1 1 calc GR . . . .
H19C H 1.3003 0.2577 0.7696 0.136 Uiso 1 1 calc GR . . . .
C20 C 1.0283(4) 0.17499(16) 0.75563(14) 0.0422(8) Uani 1 1 d . . . . .
C21 C 1.0588(4) 0.11946(17) 0.78117(15) 0.0499(10) Uani 1 1 d . . . . .
H21 H 1.1469 0.1104 0.7928 0.060 Uiso 1 1 calc R . . . .
C22 C 0.9541(4) 0.07839(18) 0.78862(16) 0.0545(10) Uani 1 1 d . . . . .
H22 H 0.9717 0.0411 0.8058 0.065 Uiso 1 1 calc R . . . .
C23 C 0.8234(4) 0.09158(17) 0.77096(15) 0.0478(9) Uani 1 1 d . . . . .
H23 H 0.7523 0.0640 0.7761 0.057 Uiso 1 1 calc R . . . .
C24 C 0.8024(3) 0.14815(15) 0.74497(13) 0.0346(7) Uani 1 1 d . . . . .
C25 C 0.5687(4) 0.11956(16) 0.71949(15) 0.0459(9) Uani 1 1 d . . . . .
H25A H 0.4907 0.1380 0.7023 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.5440 0.1042 0.7537 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.6010 0.0860 0.6983 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.7123(3) 0.28255(15) 0.55742(12) 0.0319(7) Uani 1 1 d . . . . .
C27 C 0.7639(3) 0.33711(15) 0.53598(12) 0.0308(7) Uani 1 1 d . . . . .
H27 H 0.7743 0.3717 0.5576 0.037 Uiso 1 1 calc R . . . .
C28 C 0.7995(3) 0.34087(15) 0.48389(12) 0.0311(7) Uani 1 1 d . . . . .
C29 C 0.7822(3) 0.28998(15) 0.44985(12) 0.0317(7) Uani 1 1 d . . . . .
C30 C 0.7319(3) 0.23515(14) 0.47077(12) 0.0309(7) Uani 1 1 d . . . . .
C31 C 0.6977(3) 0.23208(15) 0.52335(13) 0.0328(7) Uani 1 1 d . . . . .
H31 H 0.6638 0.1951 0.5365 0.039 Uiso 1 1 calc R . . . .
C32 C 0.8186(4) 0.13433(17) 0.44085(16) 0.0497(10) Uani 1 1 d . . . . .
H32A H 0.9022 0.1523 0.4537 0.075 Uiso 1 1 calc GR . . . .
H32B H 0.8319 0.1167 0.4064 0.075 Uiso 1 1 calc GR . . . .
H32C H 0.7905 0.1025 0.4648 0.075 Uiso 1 1 calc GR . . . .
C33 C 0.5828(4) 0.16550(16) 0.42157(13) 0.0382(8) Uani 1 1 d . . . . .
C34 C 0.5533(4) 0.1073(2) 0.40030(17) 0.0616(12) Uani 1 1 d . . . . .
H34 H 0.6212 0.0781 0.3952 0.074 Uiso 1 1 calc R . . . .
C35 C 0.4200(5) 0.0949(2) 0.3872(2) 0.0709(14) Uani 1 1 d . . . . .
H35 H 0.3971 0.0562 0.3735 0.085 Uiso 1 1 calc R . . . .
C36 C 0.3196(4) 0.1381(2) 0.39374(18) 0.0620(12) Uani 1 1 d . . . . .
H36 H 0.2292 0.1295 0.3852 0.074 Uiso 1 1 calc R . . . .
C37 C 0.3595(4) 0.19600(17) 0.41397(14) 0.0432(9) Uani 1 1 d . . . . .
C38 C 0.1273(5) 0.2387(3) 0.4027(3) 0.097(2) Uani 1 1 d . . . . .
H38A H 0.1223 0.2197 0.3683 0.146 Uiso 1 1 calc GR . . . .
H38B H 0.0887 0.2795 0.4007 0.146 Uiso 1 1 calc GR . . . .
H38C H 0.0775 0.2142 0.4273 0.146 Uiso 1 1 calc GR . . . .
C39 C 0.3114(3) 0.29733(17) 0.44793(15) 0.0415(9) Uani 1 1 d . . . . .
C40 C 0.3165(4) 0.29852(17) 0.50235(16) 0.0465(9) Uani 1 1 d . . . . .
H40 H 0.2933 0.2638 0.5220 0.056 Uiso 1 1 calc R . . . .
C41 C 0.3566(4) 0.35254(18) 0.52712(15) 0.0474(9) Uani 1 1 d . . . . .
H41 H 0.3605 0.3550 0.5639 0.057 Uiso 1 1 calc R . . . .
C42 C 0.3910(3) 0.40295(17) 0.49681(13) 0.0388(8) Uani 1 1 d . . . . .
H42 H 0.4177 0.4400 0.5126 0.047 Uiso 1 1 calc R . . . .
C43 C 0.3848(3) 0.39685(15) 0.44253(13) 0.0345(8) Uani 1 1 d . . . . .
C44 C 0.3293(4) 0.4667(2) 0.36715(17) 0.0588(11) Uani 1 1 d . . . . .
H44A H 0.3662 0.4558 0.3335 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.3168 0.5107 0.3688 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.2434 0.4464 0.3712 0.088 Uiso 1 1 calc GR . . . .
C45 C 0.5598(3) 0.46234(15) 0.40695(12) 0.0337(7) Uani 1 1 d . . . . .
C46 C 0.6043(3) 0.51272(15) 0.37743(13) 0.0369(8) Uani 1 1 d . . . . .
H46 H 0.5442 0.5368 0.3573 0.044 Uiso 1 1 calc R . . . .
C47 C 0.7422(4) 0.52522(16) 0.37953(14) 0.0414(8) Uani 1 1 d . . . . .
H47 H 0.7754 0.5588 0.3608 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8316(3) 0.48901(16) 0.40879(13) 0.0378(8) Uani 1 1 d . . . . .
H48 H 0.9239 0.4982 0.4108 0.045 Uiso 1 1 calc R . . . .
C49 C 0.7779(3) 0.43777(15) 0.43537(12) 0.0306(7) Uani 1 1 d . . . . .
C50 C 1.0055(3) 0.40059(18) 0.46071(17) 0.0500(10) Uani 1 1 d . . . . .
H50A H 1.0461 0.3702 0.4838 0.075 Uiso 1 1 calc GR . . . .
H50B H 1.0364 0.4410 0.4711 0.075 Uiso 1 1 calc GR . . . .
H50C H 1.0310 0.3925 0.4249 0.075 Uiso 1 1 calc GR . . . .
O3 O 0.4427(2) 0.67502(11) 0.66368(9) 0.0440(6) Uani 1 1 d . . . . .
H3A H 0.5152 0.6686 0.6476 0.066 Uiso 1 1 d R . . . .
H3B H 0.3779 0.6755 0.6414 0.066 Uiso 1 1 d R . . . .
O4 O 0.8413(3) 0.19974(12) 0.33084(9) 0.0498(7) Uani 1 1 d . . . . .
H4A H 0.7695 0.2020 0.3123 0.075 Uiso 1 1 d R . . . .
H4B H 0.9074 0.2083 0.3117 0.075 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
O1 H1 0.8200 . ?
O1 C4 1.358(4) . ?
O2 H2 0.8200 . ?
O2 C29 1.364(4) . ?
N1 C3 1.431(4) . ?
N1 C7 1.464(4) . ?
N1 C8 1.380(4) . ?
N2 C8 1.349(4) . ?
N2 C12 1.329(4) . ?
N3 C12 1.400(4) . ?
N3 C13 1.459(4) . ?
N3 C14 1.414(4) . ?
N4 C14 1.336(4) . ?
N4 C18 1.340(5) . ?
N5 C18 1.428(5) . ?
N5 C19 1.451(5) . ?
N5 C20 1.379(5) . ?
N6 C20 1.351(4) . ?
N6 C24 1.337(4) . ?
N7 C5 1.434(4) . ?
N7 C24 1.384(4) . ?
N7 C25 1.451(4) . ?
N8 C30 1.435(4) . ?
N8 C32 1.462(4) . ?
N8 C33 1.386(4) . ?
N9 C33 1.333(4) . ?
N9 C37 1.335(4) . ?
N10 C37 1.366(5) . ?
N10 C38 1.449(5) . ?
N10 C39 1.428(5) . ?
N11 C39 1.335(4) . ?
N11 C43 1.329(4) . ?
N12 C43 1.428(4) . ?
N12 C44 1.454(4) . ?
N12 C45 1.391(4) . ?
N13 C45 1.339(4) . ?
N13 C49 1.336(4) . ?
N14 C28 1.444(4) . ?
N14 C49 1.369(4) . ?
N14 C50 1.463(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.392(4) . ?
C1 C26 1.489(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(4) . ?
C3 C4 1.402(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.397(4) . ?
C26 C31 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.378(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.395(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.396(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.404(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O3 H3A 0.8400 . ?
O3 H3B 0.8401 . ?
O4 H4A 0.8399 . ?
O4 H4B 0.8399 . ?

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
C4 O1 H1 109.5 . . ?
C29 O2 H2 109.5 . . ?
C3 N1 C7 117.2(3) . . ?
C8 N1 C3 118.1(2) . . ?
C8 N1 C7 119.3(3) . . ?
C12 N2 C8 118.6(3) . . ?
C12 N3 C13 117.6(3) . . ?
C12 N3 C14 118.5(3) . . ?
C14 N3 C13 118.7(3) . . ?
C14 N4 C18 117.7(3) . . ?
C18 N5 C19 118.9(3) . . ?
C20 N5 C18 117.8(3) . . ?
C20 N5 C19 121.8(3) . . ?
C24 N6 C20 118.3(3) . . ?
C5 N7 C25 116.9(3) . . ?
C24 N7 C5 120.0(3) . . ?
C24 N7 C25 119.8(3) . . ?
C30 N8 C32 116.6(3) . . ?
C33 N8 C30 118.5(3) . . ?
C33 N8 C32 119.0(3) . . ?
C33 N9 C37 119.0(3) . . ?
C37 N10 C38 123.0(3) . . ?
C37 N10 C39 118.6(3) . . ?
C39 N10 C38 118.3(3) . . ?
C43 N11 C39 117.2(3) . . ?
C43 N12 C44 118.7(3) . . ?
C45 N12 C43 118.1(3) . . ?
C45 N12 C44 119.7(3) . . ?
C49 N13 C45 119.4(3) . . ?
C28 N14 C50 117.4(3) . . ?
C49 N14 C28 119.7(3) . . ?
C49 N14 C50 119.8(3) . . ?
C2 C1 C6 117.3(3) . . ?
C2 C1 C26 121.2(3) . . ?
C6 C1 C26 121.5(3) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 N1 119.5(3) . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 N1 120.6(3) . . ?
O1 C4 C3 117.1(3) . . ?
O1 C4 C5 124.1(3) . . ?
C5 C4 C3 118.8(3) . . ?
C4 C5 N7 118.6(3) . . ?
C6 C5 N7 121.2(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 H6 119.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.1(3) . . ?
N2 C8 N1 115.0(3) . . ?
N2 C8 C9 121.9(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.7 . . ?
C10 C11 C12 116.7(3) . . ?
C12 C11 H11 121.7 . . ?
N2 C12 N3 115.3(3) . . ?
N2 C12 C11 123.6(3) . . ?
C11 C12 N3 121.1(3) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 116.3(3) . . ?
N4 C14 C15 122.7(3) . . ?
C15 C14 N3 121.0(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
N4 C18 N5 116.2(4) . . ?
N4 C18 C17 123.3(3) . . ?
C17 C18 N5 120.5(4) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 122.4(3) . . ?
N6 C20 N5 115.0(3) . . ?
N6 C20 C21 122.6(3) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.7(4) . . ?
C22 C21 H21 121.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.2(4) . . ?
C24 C23 H23 121.4 . . ?
N6 C24 N7 115.5(3) . . ?
N6 C24 C23 122.9(3) . . ?
N7 C24 C23 121.6(3) . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C1 121.1(3) . . ?
C31 C26 C1 121.9(3) . . ?
C31 C26 C27 117.0(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 N14 119.3(3) . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 N14 120.0(3) . . ?
O2 C29 C28 117.8(3) . . ?
O2 C29 C30 123.9(3) . . ?
C30 C29 C28 118.3(3) . . ?
C29 C30 N8 119.7(3) . . ?
C31 C30 N8 120.1(3) . . ?
C31 C30 C29 120.2(3) . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 121.8(3) . . ?
N9 C33 N8 115.6(3) . . ?
N9 C33 C34 122.6(3) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(4) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 121.5 . . ?
C35 C36 C37 117.0(4) . . ?
C37 C36 H36 121.5 . . ?
N9 C37 N10 116.0(3) . . ?
N9 C37 C36 122.4(4) . . ?
N10 C37 C36 121.6(3) . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C39 N10 116.0(3) . . ?
N11 C39 C40 123.5(3) . . ?
C40 C39 N10 120.4(3) . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.2(3) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 H42 120.9 . . ?
N11 C43 N12 116.2(3) . . ?
N11 C43 C42 123.6(3) . . ?
C42 C43 N12 120.1(3) . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C45 C46 121.6(3) . . ?
N13 C45 N12 115.7(3) . . ?
N13 C45 C46 122.8(3) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 C45 116.9(3) . . ?
C47 C46 H46 121.6 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(3) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 121.3 . . ?
C47 C48 C49 117.4(3) . . ?
C49 C48 H48 121.3 . . ?
N13 C49 N14 115.5(3) . . ?
N13 C49 C48 122.0(3) . . ?
N14 C49 C48 122.5(3) . . ?
N14 C50 H50A 109.5 . . ?
N14 C50 H50B 109.5 . . ?
N14 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H3A O3 H3B 108.7 . . ?
H4A O4 H4B 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N7 0.82 2.43 2.849(3) 112.7 .
O1 H1 O3 0.82 1.91 2.695(3) 158.9 2_646
O2 H2 N8 0.82 2.45 2.867(4) 112.9 .
O2 H2 O4 0.82 1.94 2.723(3) 160.9 .
O3 H3A N11 0.84 2.20 3.002(4) 160.1 3_666
O3 H3B O2 0.84 2.20 3.002(3) 159.8 3_666
O4 H4A O1 0.84 2.15 2.976(4) 168.5 4_565
O4 H4B N4 0.84 2.26 3.011(4) 148.3 4_565

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
O1 C4 C5 N7 3.8(5) . . . . ?
O1 C4 C5 C6 -177.2(3) . . . . ?
O2 C29 C30 N8 0.9(5) . . . . ?
O2 C29 C30 C31 -178.1(3) . . . . ?
N1 C3 C4 O1 -2.5(4) . . . . ?
N1 C3 C4 C5 178.9(3) . . . . ?
N1 C8 C9 C10 -179.4(3) . . . . ?
N2 C8 C9 C10 -0.4(5) . . . . ?
N3 C14 C15 C16 178.6(3) . . . . ?
N4 C14 C15 C16 -1.2(5) . . . . ?
N5 C20 C21 C22 -179.5(4) . . . . ?
N6 C20 C21 C22 -0.1(6) . . . . ?
N7 C5 C6 C1 178.9(3) . . . . ?
N8 C30 C31 C26 -179.3(3) . . . . ?
N8 C33 C34 C35 178.6(4) . . . . ?
N9 C33 C34 C35 -2.5(6) . . . . ?
N10 C39 C40 C41 -178.9(3) . . . . ?
N11 C39 C40 C41 0.5(5) . . . . ?
N12 C45 C46 C47 177.2(3) . . . . ?
N13 C45 C46 C47 -2.8(5) . . . . ?
N14 C28 C29 O2 -3.5(4) . . . . ?
N14 C28 C29 C30 177.0(3) . . . . ?
C1 C2 C3 N1 179.8(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C26 C27 C28 180.0(3) . . . . ?
C1 C26 C31 C30 179.5(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C26 C27 34.0(4) . . . . ?
C2 C1 C26 C31 -145.6(3) . . . . ?
C2 C3 C4 O1 177.4(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 N1 C8 N2 8.5(4) . . . . ?
C3 N1 C8 C9 -172.4(3) . . . . ?
C3 C4 C5 N7 -177.7(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C5 N7 C24 N6 6.1(4) . . . . ?
C5 N7 C24 C23 -175.8(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C6 C1 C26 C27 -145.7(3) . . . . ?
C6 C1 C26 C31 34.7(5) . . . . ?
C7 N1 C3 C2 110.3(3) . . . . ?
C7 N1 C3 C4 -69.8(4) . . . . ?
C7 N1 C8 N2 161.8(3) . . . . ?
C7 N1 C8 C9 -19.1(5) . . . . ?
C8 N1 C3 C2 -95.8(3) . . . . ?
C8 N1 C3 C4 84.1(4) . . . . ?
C8 N2 C12 N3 178.1(3) . . . . ?
C8 N2 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 N2 0.2(5) . . . . ?
C10 C11 C12 N3 -178.9(3) . . . . ?
C12 N2 C8 N1 -179.8(3) . . . . ?
C12 N2 C8 C9 1.1(5) . . . . ?
C12 N3 C14 N4 -111.0(3) . . . . ?
C12 N3 C14 C15 69.1(4) . . . . ?
C13 N3 C12 N2 -151.6(3) . . . . ?
C13 N3 C12 C11 27.6(5) . . . . ?
C13 N3 C14 N4 42.9(4) . . . . ?
C13 N3 C14 C15 -137.0(4) . . . . ?
C14 N3 C12 N2 2.6(4) . . . . ?
C14 N3 C12 C11 -178.2(3) . . . . ?
C14 N4 C18 N5 -176.8(3) . . . . ?
C14 N4 C18 C17 0.9(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 N4 -1.8(5) . . . . ?
C16 C17 C18 N5 175.8(3) . . . . ?
C18 N4 C14 N3 -179.2(3) . . . . ?
C18 N4 C14 C15 0.7(5) . . . . ?
C18 N5 C20 N6 -0.1(5) . . . . ?
C18 N5 C20 C21 179.3(4) . . . . ?
C19 N5 C18 N4 -71.3(5) . . . . ?
C19 N5 C18 C17 111.0(5) . . . . ?
C19 N5 C20 N6 166.0(4) . . . . ?
C19 N5 C20 C21 -14.6(7) . . . . ?
C20 N5 C18 N4 95.3(4) . . . . ?
C20 N5 C18 C17 -82.5(5) . . . . ?
C20 N6 C24 N7 -179.6(3) . . . . ?
C20 N6 C24 C23 2.2(5) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 N6 -1.8(5) . . . . ?
C22 C23 C24 N7 -179.9(3) . . . . ?
C24 N6 C20 N5 178.2(3) . . . . ?
C24 N6 C20 C21 -1.2(5) . . . . ?
C24 N7 C5 C4 -101.8(3) . . . . ?
C24 N7 C5 C6 79.3(4) . . . . ?
C25 N7 C5 C4 98.6(4) . . . . ?
C25 N7 C5 C6 -80.4(4) . . . . ?
C25 N7 C24 N6 165.1(3) . . . . ?
C25 N7 C24 C23 -16.7(5) . . . . ?
C26 C1 C2 C3 -178.5(3) . . . . ?
C26 C1 C6 C5 178.5(3) . . . . ?
C26 C27 C28 N14 -177.5(3) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C27 C26 C31 C30 -0.1(5) . . . . ?
C27 C28 C29 O2 177.6(3) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
C28 N14 C49 N13 10.2(4) . . . . ?
C28 N14 C49 C48 -170.6(3) . . . . ?
C28 C29 C30 N8 -179.7(3) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C29 C30 C31 C26 -0.4(5) . . . . ?
C30 N8 C33 N9 17.1(4) . . . . ?
C30 N8 C33 C34 -164.0(3) . . . . ?
C31 C26 C27 C28 -0.4(4) . . . . ?
C32 N8 C30 C29 100.9(4) . . . . ?
C32 N8 C30 C31 -80.1(4) . . . . ?
C32 N8 C33 N9 169.3(3) . . . . ?
C32 N8 C33 C34 -11.8(5) . . . . ?
C33 N8 C30 C29 -106.2(4) . . . . ?
C33 N8 C30 C31 72.8(4) . . . . ?
C33 N9 C37 N10 -179.2(3) . . . . ?
C33 N9 C37 C36 0.0(5) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C35 C36 C37 N9 -1.3(6) . . . . ?
C35 C36 C37 N10 177.8(4) . . . . ?
C37 N9 C33 N8 -179.1(3) . . . . ?
C37 N9 C33 C34 2.0(5) . . . . ?
C37 N10 C39 N11 99.6(4) . . . . ?
C37 N10 C39 C40 -80.9(5) . . . . ?
C38 N10 C37 N9 173.6(4) . . . . ?
C38 N10 C37 C36 -5.6(7) . . . . ?
C38 N10 C39 N11 -83.3(5) . . . . ?
C38 N10 C39 C40 96.1(5) . . . . ?
C39 N10 C37 N9 -9.5(5) . . . . ?
C39 N10 C37 C36 171.3(4) . . . . ?
C39 N11 C43 N12 178.5(3) . . . . ?
C39 N11 C43 C42 -1.6(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 N11 1.7(5) . . . . ?
C41 C42 C43 N12 -178.5(3) . . . . ?
C43 N11 C39 N10 179.9(3) . . . . ?
C43 N11 C39 C40 0.5(5) . . . . ?
C43 N12 C45 N13 2.9(4) . . . . ?
C43 N12 C45 C46 -177.1(3) . . . . ?
C44 N12 C43 N11 51.0(4) . . . . ?
C44 N12 C43 C42 -128.8(4) . . . . ?
C44 N12 C45 N13 -156.0(3) . . . . ?
C44 N12 C45 C46 24.0(5) . . . . ?
C45 N12 C43 N11 -108.0(3) . . . . ?
C45 N12 C43 C42 72.1(4) . . . . ?
C45 N13 C49 N14 -179.7(3) . . . . ?
C45 N13 C49 C48 1.0(5) . . . . ?
C45 C46 C47 C48 0.9(5) . . . . ?
C46 C47 C48 C49 1.7(5) . . . . ?
C47 C48 C49 N13 -2.7(5) . . . . ?
C47 C48 C49 N14 178.1(3) . . . . ?
C49 N13 C45 N12 -178.1(3) . . . . ?
C49 N13 C45 C46 1.8(5) . . . . ?
C49 N14 C28 C27 -101.5(3) . . . . ?
C49 N14 C28 C29 79.5(4) . . . . ?
C50 N14 C28 C27 98.4(4) . . . . ?
C50 N14 C28 C29 -80.5(4) . . . . ?
C50 N14 C49 N13 169.8(3) . . . . ?
C50 N14 C49 C48 -11.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

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

data_mx5075
_database_code_depnum_ccdc_archive 'CCDC 1513029'
_audit_update_record             
;
2016-10-29 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H46 N14 O2, 0.59(C H Cl3), 1.41(C3 H11 N2)'
_chemical_formula_sum            'C54.83 H62.12 Cl1.76 N16.83 O2'
_chemical_formula_weight         1051.26
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.402(6)
_cell_length_b                   9.816(2)
_cell_length_c                   18.722(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.70(3)
_cell_angle_gamma                90
_cell_volume                     5219.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8277
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4814
_cell_measurement_theta_min      1.4341
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2219
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18221
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.434
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0044
	          2theta: -20.0947
scan:
	Number of images: 270
	           Slice: -76.2500 - 58.7500
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0044
	          2theta: -20.0947
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             6334
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0085
_diffrn_orient_matrix_UB_12      -0.0315
_diffrn_orient_matrix_UB_13      -0.0133
_diffrn_orient_matrix_UB_21      0.0986
_diffrn_orient_matrix_UB_22      0.0200
_diffrn_orient_matrix_UB_23      0.0160
_diffrn_orient_matrix_UB_31      -0.0034
_diffrn_orient_matrix_UB_32      -0.0222
_diffrn_orient_matrix_UB_33      0.0485
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5417
_reflns_number_total             5976
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.088
_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)+(0.1200P)²+9.5996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(N8)=Sof(H8D)=Sof(H8E)=Sof(H8F)=Sof(N9)=Sof(H9A)=Sof(H9B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C29)=Sof(H29)=FVAR(1)
3.a Rotating group:
 N9(H9A,H9B)
3.b Ternary CH refined with riding coordinates:
 C29(H29)
3.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C),
 N8(H8D,H8E,H8F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65532(6) 0.88146(19) 0.36799(10) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.57344(7) 0.9698(2) 0.44281(10) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.64933(6) 0.7843(2) 0.22883(10) 0.0284(4) Uani 1 1 d . . . . .
N3 N 0.64438(6) 0.56002(19) 0.26314(9) 0.0252(4) Uani 1 1 d . . . . .
N4 N 0.63353(7) 0.3380(2) 0.30026(11) 0.0326(5) Uani 1 1 d . . . . .
N5 N 0.60904(7) 0.4284(2) 0.41039(10) 0.0286(4) Uani 1 1 d . . . . .
N6 N 0.58999(8) 0.5290(2) 0.51998(11) 0.0372(5) Uani 1 1 d . . . . .
N7 N 0.58270(6) 0.7530(2) 0.48694(9) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.55721(10) 1.1082(3) 0.45223(14) 0.0390(6) Uani 1 1 d . . . . .
H1A H 0.5497 1.1472 0.4065 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5815 1.1611 0.4751 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.5296 1.1083 0.4814 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.57103(7) 0.9104(2) 0.37285(11) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.52762(7) 0.9011(2) 0.33837(11) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.5007 0.9284 0.3624 0.029 Uiso 1 1 calc R . . . .
C4 C 0.52322(7) 0.8520(2) 0.26851(11) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.56414(7) 0.8097(2) 0.23453(11) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.5621 0.7757 0.1882 0.028 Uiso 1 1 calc R . . . .
C6 C 0.60779(7) 0.8172(2) 0.26821(11) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.61217(7) 0.8684(2) 0.33802(12) 0.0255(4) Uani 1 1 d . . . . .
C8 C 0.67199(9) 0.8950(3) 0.19104(14) 0.0359(6) Uani 1 1 d . . . . .
H8A H 0.7031 0.9087 0.2103 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.6539 0.9769 0.1966 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.6739 0.8726 0.1412 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.66841(7) 0.6564(2) 0.22816(11) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.71034(8) 0.6276(3) 0.19220(12) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.7266 0.6955 0.1681 0.035 Uiso 1 1 calc R . . . .
C11 C 0.72663(8) 0.4955(3) 0.19385(13) 0.0354(5) Uani 1 1 d . . . . .
H11 H 0.7545 0.4741 0.1707 0.042 Uiso 1 1 calc R . . . .
C12 C 0.70247(9) 0.3944(3) 0.22913(13) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.7133 0.3050 0.2300 0.042 Uiso 1 1 calc R . . . .
C13 C 0.66100(8) 0.4320(2) 0.26356(12) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.65446(11) 0.2120(3) 0.32575(19) 0.0493(7) Uani 1 1 d . . . . .
H14A H 0.6782 0.2322 0.3611 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.6685 0.1646 0.2865 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.6306 0.1559 0.3465 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.59729(8) 0.3959(2) 0.34296(12) 0.0266(5) Uani 1 1 d . . . . .
C16 C 0.55359(8) 0.4206(2) 0.31331(12) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.5462 0.3912 0.2673 0.037 Uiso 1 1 calc R . . . .
C17 C 0.52082(8) 0.4903(3) 0.35367(13) 0.0318(5) Uani 1 1 d . . . . .
H17 H 0.4913 0.5108 0.3346 0.038 Uiso 1 1 calc R . . . .
C18 C 0.53258(8) 0.5288(3) 0.42218(12) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.5114 0.5769 0.4501 0.037 Uiso 1 1 calc R . . . .
C19 C 0.57702(8) 0.4939(2) 0.44889(12) 0.0283(5) Uani 1 1 d . . . . .
C20 C 0.61319(12) 0.4289(3) 0.56529(15) 0.0501(7) Uani 1 1 d . . . . .
H20A H 0.5909 0.3921 0.5983 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.6385 0.4716 0.5913 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.6255 0.3569 0.5363 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.58740(8) 0.6644(3) 0.54053(12) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.59003(9) 0.7042(3) 0.61222(12) 0.0370(6) Uani 1 1 d . . . . .
H22 H 0.5943 0.6412 0.6488 0.044 Uiso 1 1 calc R . . . .
C23 C 0.58598(9) 0.8426(3) 0.62597(12) 0.0394(6) Uani 1 1 d . . . . .
H23 H 0.5868 0.8730 0.6730 0.047 Uiso 1 1 calc R . . . .
C24 C 0.58084(9) 0.9357(3) 0.57170(13) 0.0352(5) Uani 1 1 d . . . . .
H24 H 0.5787 1.0285 0.5811 0.042 Uiso 1 1 calc R . . . .
C25 C 0.57896(7) 0.8857(2) 0.50140(11) 0.0267(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7384(3) 0.3935(5) 0.4597(5) 0.117(3) Uani 0.294(3) 1 d . . P A 1
Cl2 Cl 0.70459(10) 0.6416(3) 0.52036(14) 0.0548(9) Uani 0.294(3) 1 d . . P A 1
Cl3 Cl 0.75701(12) 0.6511(3) 0.39182(16) 0.0603(9) Uani 0.294(3) 1 d . . P A 1
C29 C 0.7179(4) 0.5598(10) 0.4492(8) 0.061(4) Uani 0.294(3) 1 d . . P A 1
H29 H 0.6883 0.5515 0.4220 0.073 Uiso 0.294(3) 1 calc R . P A 1
N8 N 0.68953(16) 0.6681(5) 0.4305(3) 0.0712(13) Uani 0.706(3) 1 d . . P A 2
H8D H 0.6836 0.7358 0.4001 0.085 Uiso 0.706(3) 1 calc GR . P A 2
H8E H 0.6973 0.7025 0.4730 0.085 Uiso 0.706(3) 1 calc GR . P A 2
H8F H 0.6640 0.6163 0.4345 0.085 Uiso 0.706(3) 1 calc GR . P A 2
N9 N 0.81320(18) 0.5129(11) 0.5088(3) 0.141(4) Uani 0.706(3) 1 d . . P A 2
H9A H 0.8307 0.4395 0.5047 0.169 Uiso 0.706(3) 1 d GR . P A 2
H9B H 0.8183 0.5640 0.4714 0.169 Uiso 0.706(3) 1 d GR . P A 2
C26 C 0.7281(2) 0.5866(8) 0.4042(4) 0.0779(18) Uani 0.706(3) 1 d . . P A 2
H26A H 0.7566 0.6409 0.4063 0.093 Uiso 0.706(3) 1 calc R . P A 2
H26B H 0.7218 0.5651 0.3544 0.093 Uiso 0.706(3) 1 calc R . P A 2
C27 C 0.7371(2) 0.4505(11) 0.4456(4) 0.087(3) Uani 0.706(3) 1 d . . P A 2
H27A H 0.7074 0.4077 0.4576 0.104 Uiso 0.706(3) 1 calc R . P A 2
H27B H 0.7550 0.3879 0.4164 0.104 Uiso 0.706(3) 1 calc R . P A 2
C28 C 0.76526(19) 0.4860(7) 0.5148(3) 0.0674(14) Uani 0.706(3) 1 d . . P A 2
H28A H 0.7506 0.5652 0.5362 0.081 Uiso 0.706(3) 1 calc R . P A 2
H28B H 0.7617 0.4109 0.5480 0.081 Uiso 0.706(3) 1 calc R . P A 2


_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 C7 1.348(3) . ?
N1 C1 1.447(3) . ?
N1 C2 1.435(3) . ?
N1 C25 1.380(3) . ?
N2 C6 1.435(3) . ?
N2 C8 1.451(3) . ?
N2 C9 1.368(3) . ?
N3 C9 1.342(3) . ?
N3 C13 1.342(3) . ?
N4 C13 1.395(3) . ?
N4 C14 1.450(3) . ?
N4 C15 1.429(3) . ?
N5 C15 1.340(3) . ?
N5 C19 1.333(3) . ?
N6 C19 1.419(3) . ?
N6 C20 1.451(3) . ?
N6 C21 1.386(3) . ?
N7 C21 1.334(3) . ?
N7 C25 1.334(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.388(3) . ?
C2 C7 1.407(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(3) . ?
C4 C4 1.482(4) 2_655 ?
C4 C5 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(3) . ?
C6 C7 1.405(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.404(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.399(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(3) . ?
Cl1 C29 1.743(11) . ?
Cl2 C29 1.605(12) . ?
Cl3 C29 1.794(10) . ?
C29 H29 0.9800 . ?
N8 H8D 0.8900 . ?
N8 H8E 0.8900 . ?
N8 H8F 0.8900 . ?
N8 C26 1.447(8) . ?
N9 H9A 0.8801 . ?
N9 H9B 0.8750 . ?
N9 C28 1.393(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.565(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.553(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
C2 N1 C1 118.76(19) . . ?
C25 N1 C1 119.88(19) . . ?
C25 N1 C2 119.11(19) . . ?
C6 N2 C8 117.04(18) . . ?
C9 N2 C6 122.61(18) . . ?
C9 N2 C8 120.31(18) . . ?
C9 N3 C13 118.79(18) . . ?
C13 N4 C14 119.8(2) . . ?
C13 N4 C15 115.03(18) . . ?
C15 N4 C14 116.8(2) . . ?
C19 N5 C15 117.43(19) . . ?
C19 N6 C20 119.7(2) . . ?
C21 N6 C19 118.6(2) . . ?
C21 N6 C20 120.8(2) . . ?
C21 N7 C25 119.45(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 118.92(19) . . ?
C3 C2 C7 120.23(19) . . ?
C7 C2 N1 120.76(19) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.77(19) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C4 120.4(2) . 2_655 ?
C5 C4 C3 117.63(19) . . ?
C5 C4 C4 121.9(2) . 2_655 ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.49(19) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 N2 119.38(19) . . ?
C5 C6 C7 120.72(19) . . ?
C7 C6 N2 119.63(19) . . ?
O1 C7 C2 122.4(2) . . ?
O1 C7 C6 119.42(19) . . ?
C6 C7 C2 118.14(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 121.8(2) . . ?
N3 C9 N2 116.02(18) . . ?
N3 C9 C10 122.2(2) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(2) . . ?
C13 C12 H12 121.4 . . ?
N3 C13 N4 115.07(19) . . ?
N3 C13 C12 122.8(2) . . ?
N4 C13 C12 122.1(2) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N4 116.7(2) . . ?
N5 C15 C16 123.5(2) . . ?
C16 C15 N4 119.8(2) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(2) . . ?
C19 C18 H18 120.8 . . ?
N5 C19 N6 117.0(2) . . ?
N5 C19 C18 123.0(2) . . ?
C18 C19 N6 120.0(2) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 122.1(2) . . ?
N7 C21 N6 115.0(2) . . ?
N7 C21 C22 122.9(2) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 H22 121.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.6(2) . . ?
C25 C24 H24 121.2 . . ?
N1 C25 C24 122.6(2) . . ?
N7 C25 N1 115.52(19) . . ?
N7 C25 C24 121.9(2) . . ?
Cl1 C29 Cl3 109.1(5) . . ?
Cl1 C29 H29 105.3 . . ?
Cl2 C29 Cl1 117.2(9) . . ?
Cl2 C29 Cl3 113.6(7) . . ?
Cl2 C29 H29 105.3 . . ?
Cl3 C29 H29 105.3 . . ?
H8D N8 H8E 109.5 . . ?
H8D N8 H8F 109.5 . . ?
H8E N8 H8F 109.5 . . ?
C26 N8 H8D 109.5 . . ?
C26 N8 H8E 109.5 . . ?
C26 N8 H8F 109.5 . . ?
H9A N9 H9B 107.5 . . ?
C28 N9 H9A 114.0 . . ?
C28 N9 H9B 110.1 . . ?
N8 C26 H26A 108.5 . . ?
N8 C26 H26B 108.5 . . ?
N8 C26 C27 115.1(6) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 C26 107.5(7) . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
N9 C28 C27 118.0(5) . . ?
N9 C28 H28A 107.8 . . ?
N9 C28 H28B 107.8 . . ?
C27 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8D O1 0.89 1.74 2.583(5) 156.3 .
N8 H8F N5 0.89 2.45 3.299(5) 158.6 .

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 C2 C3 C4 176.1(2) . . . . ?
N1 C2 C7 O1 0.0(3) . . . . ?
N1 C2 C7 C6 -176.94(19) . . . . ?
N2 C6 C7 O1 -2.4(3) . . . . ?
N2 C6 C7 C2 174.70(19) . . . . ?
N2 C9 C10 C11 -179.4(2) . . . . ?
N3 C9 C10 C11 -0.2(3) . . . . ?
N4 C15 C16 C17 -173.1(2) . . . . ?
N5 C15 C16 C17 4.2(3) . . . . ?
N6 C21 C22 C23 -178.7(2) . . . . ?
N7 C21 C22 C23 2.0(4) . . . . ?
C1 N1 C2 C3 -58.8(3) . . . . ?
C1 N1 C2 C7 118.0(2) . . . . ?
C1 N1 C25 N7 164.2(2) . . . . ?
C1 N1 C25 C24 -16.1(3) . . . . ?
C2 N1 C25 N7 1.5(3) . . . . ?
C2 N1 C25 C24 -178.9(2) . . . . ?
C2 C3 C4 C4 -175.92(16) . . . 2_655 ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C2 C7 O1 176.8(2) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C4 C5 C6 176.34(15) 2_655 . . . ?
C4 C5 C6 N2 -174.26(19) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 O1 -176.41(19) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C6 N2 C9 N3 4.0(3) . . . . ?
C6 N2 C9 C10 -176.8(2) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C8 N2 C6 C5 89.6(3) . . . . ?
C8 N2 C6 C7 -84.5(3) . . . . ?
C8 N2 C9 N3 -178.4(2) . . . . ?
C8 N2 C9 C10 0.8(3) . . . . ?
C9 N2 C6 C5 -92.7(3) . . . . ?
C9 N2 C6 C7 93.2(3) . . . . ?
C9 N3 C13 N4 -179.13(19) . . . . ?
C9 N3 C13 C12 0.1(3) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 N3 0.2(4) . . . . ?
C11 C12 C13 N4 179.4(2) . . . . ?
C13 N3 C9 N2 179.10(19) . . . . ?
C13 N3 C9 C10 -0.1(3) . . . . ?
C13 N4 C15 N5 -88.7(2) . . . . ?
C13 N4 C15 C16 88.7(3) . . . . ?
C14 N4 C13 N3 -158.7(2) . . . . ?
C14 N4 C13 C12 22.1(4) . . . . ?
C14 N4 C15 N5 59.4(3) . . . . ?
C14 N4 C15 C16 -123.1(3) . . . . ?
C15 N4 C13 N3 -11.5(3) . . . . ?
C15 N4 C13 C12 169.2(2) . . . . ?
C15 N5 C19 N6 -179.4(2) . . . . ?
C15 N5 C19 C18 0.2(3) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 N5 1.9(4) . . . . ?
C17 C18 C19 N6 -178.4(2) . . . . ?
C19 N5 C15 N4 173.97(19) . . . . ?
C19 N5 C15 C16 -3.4(3) . . . . ?
C19 N6 C21 N7 -14.0(3) . . . . ?
C19 N6 C21 C22 166.6(2) . . . . ?
C20 N6 C19 N5 -45.5(3) . . . . ?
C20 N6 C19 C18 134.9(3) . . . . ?
C20 N6 C21 N7 155.1(2) . . . . ?
C20 N6 C21 C22 -24.3(4) . . . . ?
C21 N6 C19 N5 123.8(2) . . . . ?
C21 N6 C19 C18 -55.9(3) . . . . ?
C21 N7 C25 N1 -178.97(19) . . . . ?
C21 N7 C25 C24 1.4(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 N1 179.4(2) . . . . ?
C23 C24 C25 N7 -1.0(3) . . . . ?
C25 N1 C2 C3 104.2(2) . . . . ?
C25 N1 C2 C7 -79.1(3) . . . . ?
C25 N7 C21 N6 178.7(2) . . . . ?
C25 N7 C21 C22 -1.9(3) . . . . ?
N8 C26 C27 C28 -79.9(6) . . . . ?
C26 C27 C28 N9 -77.1(9) . . . . ?

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

data_20160801C4
_database_code_depnum_ccdc_archive 'CCDC 1513032'
_audit_update_record             
;
2016-10-29 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C50 H48 N14 O2, C4 H12 N2'
_chemical_formula_sum            'C54 H60 N16 O2'
_chemical_formula_weight         965.18
_chemical_oxdiff_formula         C54H60O2N9
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6636(3)
_cell_length_b                   15.1098(6)
_cell_length_c                   18.1939(7)
_cell_angle_alpha                69.768(4)
_cell_angle_beta                 84.466(3)
_cell_angle_gamma                84.513(3)
_cell_volume                     2475.53(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5130
_cell_measurement_theta_min      4.0400
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85030
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2948
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024.3626
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21677
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.8388
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  45.00   1.00   15.55    --    9.97 -19.00 -30.00  111
  2  ω      5.00  50.00   1.00   15.55    --    9.97 -99.00-120.00   45
  3  ω    -17.00  29.00   1.00   15.55    --  -11.85 -99.00 -60.00   46
  4  ω      2.00  77.00   1.00   15.55    --    9.97  38.00 150.00   75
  5  ω    -78.00 -41.00   1.00   15.55    --  -11.85 -38.00 -90.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0360364000
_diffrn_orient_matrix_UB_12      -0.0373857000
_diffrn_orient_matrix_UB_13      0.0278874000
_diffrn_orient_matrix_UB_21      -0.0153698000
_diffrn_orient_matrix_UB_22      0.0277323000
_diffrn_orient_matrix_UB_23      0.0246071000
_diffrn_orient_matrix_UB_31      -0.0626694000
_diffrn_orient_matrix_UB_32      0.0186386000
_diffrn_orient_matrix_UB_33      -0.0187382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8295
_reflns_number_total             11520
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.5295
_refine_diff_density_min         -0.7522
_refine_diff_density_rms         0.0828
_refine_ls_d_res_high            0.7228
_refine_ls_d_res_low             6.2187
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.0409
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.4806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1452
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N72(H72A,H72B)
2.b Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C48(H48), C46(H46), C37(H37), C38(H38), C36(H36), C6(H6),
 C50(H50), C51(H51), C4(H4), C5(H5), C21(H21), C52(H52), C27(H27), C22(H22),
 C25(H25), C26(H26), C23(H23), C53(H53), C55(H55), C54(H54)
2.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C61(H61A,H61B,
 H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C)
2.e Idealised tetrahedral OH refined as rotating group:
 O62(H62), O57(H57)
;
_atom_sites_solution_primary     direct
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
O62 O 0.57592(15) 0.55013(9) 0.32447(8) 0.0258(3) Uani 1.000000
H62 H 0.5191(19) 0.5789(11) 0.2924(8) 0.0386(5) Uiso 1.000000
O57 O 1.07269(16) 0.02148(10) 0.18918(9) 0.0344(4) Uani 1.000000
H57 H 1.0291(15) -0.0259(5) 0.2099(13) 0.0516(5) Uiso 1.000000
N32 N 0.84042(16) -0.03067(11) 0.39451(9) 0.0199(3) Uani 1.000000
N12 N 0.58740(17) 0.36819(11) 0.43659(9) 0.0219(3) Uani 1.000000
N56 N 0.58496(17) -0.03215(11) 0.29571(10) 0.0238(4) Uani 1.000000
N34 N 0.61427(17) -0.07184(11) 0.43071(10) 0.0239(4) Uani 1.000000
N18 N 0.70836(17) 0.58811(10) 0.17387(9) 0.0222(4) Uani 1.000000
N30 N 1.05870(16) 0.01808(11) 0.34610(10) 0.0250(4) Uani 1.000000
N20 N 0.52366(18) 0.55896(11) 0.11632(9) 0.0234(4) Uani 1.000000
N10 N 0.37071(16) 0.40098(12) 0.38705(9) 0.0224(3) Uani 1.000000
N24 N 0.26091(17) 0.47442(11) 0.19833(10) 0.0248(4) Uani 1.000000
N42 N 0.76056(18) 0.08160(12) 0.11146(10) 0.0261(4) Uani 1.000000
N40 N 0.56467(19) -0.00108(13) 0.16151(11) 0.0304(4) Uani 1.000000
N2 N 0.3414(2) 0.51795(12) 0.06495(10) 0.0307(4) Uani 1.000000
N44 N 0.9482(2) 0.17265(13) 0.07155(10) 0.0304(4) Uani 1.000000
N8 N 0.16352(18) 0.44178(14) 0.32698(11) 0.0341(4) Uani 1.000000
C14 C 0.72370(19) 0.31392(13) 0.33959(11) 0.0189(4) Uani 1.000000
H14 H 0.72832(19) 0.25357(13) 0.37694(11) 0.0227(5) Uiso 1.000000
C28 C 0.64102(19) 0.47873(13) 0.30392(11) 0.0194(4) Uani 1.000000
N67 N -0.0988(2) 0.87943(14) 0.24426(13) 0.0366(5) Uani 1.000000
H67a H -0.109(3) 0.8677(18) 0.1987(16) 0.0439(6) Uiso 1.000000
H67b H -0.174(3) 0.9106(19) 0.2494(15) 0.0439(6) Uiso 1.000000
C13 C 0.64997(19) 0.38687(13) 0.35933(10) 0.0186(4) Uani 1.000000
C15 C 0.79099(19) 0.32831(12) 0.26556(11) 0.0186(4) Uani 1.000000
C35 C 0.58479(19) -0.00141(13) 0.35638(11) 0.0211(4) Uani 1.000000
C16 C 0.78144(19) 0.41981(13) 0.21067(11) 0.0191(4) Uani 1.000000
H16 H 0.82557(19) 0.43156(13) 0.16081(11) 0.0230(5) Uiso 1.000000
C47 C 0.86812(19) 0.24894(12) 0.24576(11) 0.0187(4) Uani 1.000000
C33 C 0.7550(2) -0.09158(13) 0.44479(11) 0.0200(4) Uani 1.000000
C31 C 0.9777(2) -0.04348(13) 0.40318(11) 0.0202(4) Uani 1.000000
C11 C 0.4466(2) 0.38983(13) 0.44791(11) 0.0211(4) Uani 1.000000
C48 C 0.92769(19) 0.17085(13) 0.30330(11) 0.0197(4) Uani 1.000000
H48 H 0.92110(19) 0.16954(13) 0.35500(11) 0.0237(5) Uiso 1.000000
C29 C 0.99609(19) 0.09558(13) 0.28548(11) 0.0210(4) Uani 1.000000
C17 C 0.70727(19) 0.49338(12) 0.22930(11) 0.0191(4) Uani 1.000000
C3 C 0.3003(2) 0.44731(14) 0.13644(11) 0.0237(4) Uani 1.000000
C46 C 0.8793(2) 0.24769(13) 0.16919(11) 0.0220(4) Uani 1.000000
H46 H 0.8408(2) 0.29878(13) 0.12962(11) 0.0264(5) Uiso 1.000000
C7 C 0.21830(19) 0.40847(15) 0.26473(12) 0.0245(4) Uani 1.000000
N72 N 0.3716(2) 0.64448(16) 0.23813(13) 0.0445(5) Uani 1.000000
H72a H 0.3347(11) 0.5980(9) 0.2313(9) 0.0533(7) Uiso 1.000000
H72b H 0.3828(17) 0.6889(4) 0.1929(4) 0.0533(7) Uiso 1.000000
C9 C 0.2336(2) 0.42278(14) 0.39449(12) 0.0238(4) Uani 1.000000
C37 C 0.5388(2) 0.15812(14) 0.27743(12) 0.0257(4) Uani 1.000000
H37 H 0.5233(2) 0.22189(14) 0.27135(12) 0.0309(5) Uiso 1.000000
C19 C 0.6091(2) 0.62177(13) 0.11974(11) 0.0208(4) Uani 1.000000
C39 C 0.5633(2) 0.03291(14) 0.22563(12) 0.0242(4) Uani 1.000000
C38 C 0.5396(2) 0.12884(14) 0.21394(12) 0.0262(4) Uani 1.000000
H38 H 0.5247(2) 0.17217(14) 0.16423(12) 0.0314(5) Uiso 1.000000
C36 C 0.5613(2) 0.09186(14) 0.35063(12) 0.0241(4) Uani 1.000000
H36 H 0.5605(2) 0.10990(14) 0.39464(12) 0.0289(5) Uiso 1.000000
C45 C 0.9461(2) 0.17241(14) 0.15059(11) 0.0239(4) Uani 1.000000
C6 C 0.2103(2) 0.31496(15) 0.27192(12) 0.0275(4) Uani 1.000000
H6 H 0.1806(2) 0.27082(15) 0.31944(12) 0.0331(5) Uiso 1.000000
C50 C 0.8030(2) -0.16986(14) 0.50686(12) 0.0269(4) Uani 1.000000
H50 H 0.7423(2) -0.21231(14) 0.54078(12) 0.0323(5) Uiso 1.000000
C51 C 0.9448(2) -0.18105(14) 0.51531(12) 0.0281(5) Uani 1.000000
H51 H 0.9803(2) -0.23224(14) 0.55595(12) 0.0337(5) Uiso 1.000000
C4 C 0.2954(2) 0.35545(14) 0.13806(12) 0.0257(4) Uani 1.000000
H4 H 0.3236(2) 0.33913(14) 0.09384(12) 0.0308(5) Uiso 1.000000
C5 C 0.2475(2) 0.28873(14) 0.20674(12) 0.0279(5) Uani 1.000000
H5 H 0.2404(2) 0.22681(14) 0.20920(12) 0.0335(5) Uiso 1.000000
C49 C 1.0065(2) 0.09484(13) 0.20863(12) 0.0241(4) Uani 1.000000
C1 C 0.4240(2) 0.58852(13) 0.06543(11) 0.0240(4) Uani 1.000000
C21 C 0.5998(2) 0.71701(13) 0.07039(12) 0.0245(4) Uani 1.000000
H21 H 0.6616(2) 0.75942(13) 0.07269(12) 0.0294(5) Uiso 1.000000
C52 C 1.0350(2) -0.11854(14) 0.46526(12) 0.0248(4) Uani 1.000000
H52 H 1.1300(2) -0.12555(14) 0.47214(12) 0.0298(5) Uiso 1.000000
C66 C 0.6784(2) 0.34686(14) 0.50075(11) 0.0256(4) Uani 1.000000
H66a H 0.7693(5) 0.3251(10) 0.4851(3) 0.0384(7) Uiso 1.000000
H66b H 0.6854(12) 0.4029(3) 0.5134(6) 0.0384(7) Uiso 1.000000
H66c H 0.6406(8) 0.2986(7) 0.5460(3) 0.0384(7) Uiso 1.000000
C27 C 0.1652(2) 0.42958(14) 0.46379(12) 0.0277(4) Uani 1.000000
H27 H 0.0693(2) 0.44245(14) 0.46810(12) 0.0333(5) Uiso 1.000000
C22 C 0.4960(2) 0.74520(14) 0.01852(12) 0.0280(5) Uani 1.000000
H22 H 0.4868(2) 0.80786(14) -0.01438(12) 0.0336(6) Uiso 1.000000
C25 C 0.3882(2) 0.39745(14) 0.51913(11) 0.0263(4) Uani 1.000000
H25 H 0.4431(2) 0.39004(14) 0.56040(11) 0.0316(5) Uiso 1.000000
C41 C 0.6700(2) 0.02603(15) 0.10176(12) 0.0284(5) Uani 1.000000
C43 C 0.8615(2) 0.11525(15) 0.05576(12) 0.0290(5) Uani 1.000000
C26 C 0.2466(2) 0.41630(14) 0.52554(12) 0.0289(5) Uani 1.000000
H26 H 0.2045(2) 0.42021(14) 0.57259(12) 0.0346(5) Uiso 1.000000
C23 C 0.4055(2) 0.68179(14) 0.01470(12) 0.0285(5) Uani 1.000000
H23 H 0.3352(2) 0.70033(14) -0.02013(12) 0.0342(6) Uiso 1.000000
C58 C 0.5222(2) -0.14955(16) 0.45737(14) 0.0342(5) Uani 1.000000
H58a H 0.4275(3) -0.12480(18) 0.4493(9) 0.0513(8) Uiso 1.000000
H58b H 0.5470(11) -0.1915(6) 0.4282(6) 0.0513(8) Uiso 1.000000
H58c H 0.5315(12) -0.1835(7) 0.5122(2) 0.0513(8) Uiso 1.000000
C63 C 0.7832(3) 0.65475(15) 0.19437(14) 0.0353(5) Uani 1.000000
H63a H 0.7190(4) 0.7046(6) 0.2006(9) 0.0529(8) Uiso 1.000000
H63b H 0.8267(14) 0.6225(3) 0.2426(5) 0.0529(8) Uiso 1.000000
H63c H 0.8532(11) 0.6810(9) 0.1533(5) 0.0529(8) Uiso 1.000000
C53 C 0.6787(3) -0.00204(17) 0.03554(13) 0.0372(6) Uani 1.000000
H53 H 0.6174(3) -0.04302(17) 0.03036(13) 0.0446(7) Uiso 1.000000
C68 C -0.0880(2) 0.79097(16) 0.31092(14) 0.0339(5) Uani 1.000000
H68a H -0.1333(2) 0.80116(16) 0.35755(14) 0.0407(6) Uiso 1.000000
H68b H -0.1367(2) 0.74361(16) 0.30076(14) 0.0407(6) Uiso 1.000000
C61 C 1.2099(2) 0.00859(16) 0.34637(15) 0.0358(5) Uani 1.000000
H61a H 1.2377(2) 0.0226(11) 0.3902(6) 0.0537(8) Uiso 1.000000
H61b H 1.2425(2) -0.0549(3) 0.3507(10) 0.0537(8) Uiso 1.000000
H61c H 1.2493(2) 0.0518(8) 0.2984(4) 0.0537(8) Uiso 1.000000
C64 C 0.2540(3) 0.53647(17) -0.00049(13) 0.0395(6) Uani 1.000000
H64a H 0.2196(15) 0.4783(3) 0.0009(6) 0.0593(9) Uiso 1.000000
H64b H 0.1769(10) 0.5799(10) 0.0036(6) 0.0593(9) Uiso 1.000000
H64c H 0.3079(5) 0.5634(11) -0.04909(13) 0.0593(9) Uiso 1.000000
C65 C 0.0159(2) 0.46996(17) 0.32748(15) 0.0356(5) Uani 1.000000
H65a H -0.0142(4) 0.4877(11) 0.2752(2) 0.0535(8) Uiso 1.000000
H65b H -0.0350(3) 0.4181(4) 0.3617(7) 0.0535(8) Uiso 1.000000
H65c H -0.0009(3) 0.5227(7) 0.3458(9) 0.0535(8) Uiso 1.000000
C69 C 0.0606(3) 0.75450(17) 0.32604(15) 0.0386(6) Uani 1.000000
H69a H 0.1086(3) 0.80271(17) 0.33546(15) 0.0464(7) Uiso 1.000000
H69b H 0.0608(3) 0.69971(17) 0.37371(15) 0.0464(7) Uiso 1.000000
C55 C 0.8746(3) 0.09387(18) -0.01397(13) 0.0389(6) Uani 1.000000
H55 H 0.9429(3) 0.11931(18) -0.05340(13) 0.0467(7) Uiso 1.000000
C70 C 0.1418(2) 0.72731(17) 0.26174(15) 0.0384(6) Uani 1.000000
H70a H 0.0912(2) 0.68376(17) 0.24761(15) 0.0461(7) Uiso 1.000000
H70b H 0.1551(2) 0.78301(17) 0.21560(15) 0.0461(7) Uiso 1.000000
C54 C 0.7835(3) 0.03442(18) -0.02186(14) 0.0426(6) Uani 1.000000
H54 H 0.7919(3) 0.01796(18) -0.06693(14) 0.0511(7) Uiso 1.000000
C71 C 0.2837(3) 0.68029(18) 0.29080(15) 0.0404(6) Uani 1.000000
H71a H 0.2674(3) 0.62847(18) 0.33956(15) 0.0484(7) Uiso 1.000000
H71b H 0.3335(3) 0.72603(18) 0.30257(15) 0.0484(7) Uiso 1.000000
C59 C 0.4968(3) -0.08839(18) 0.17636(16) 0.0463(6) Uani 1.000000
H59a H 0.5621(6) -0.14155(19) 0.1963(10) 0.0695(10) Uiso 1.000000
H59b H 0.4192(12) -0.0921(6) 0.2142(8) 0.0695(10) Uiso 1.000000
H59c H 0.4643(17) -0.0890(6) 0.1283(3) 0.0695(10) Uiso 1.000000
C60 C 1.0673(3) 0.2094(2) 0.01939(16) 0.0541(7) Uani 1.000000
H60a H 1.1099(13) 0.2521(11) 0.0376(7) 0.0811(11) Uiso 1.000000
H60b H 1.1335(10) 0.1581(2) 0.0184(9) 0.0811(11) Uiso 1.000000
H60c H 1.0379(4) 0.2423(12) -0.0326(3) 0.0811(11) Uiso 1.000000


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
O62 H62 0.8200 . ?
O62 C28 1.343(2) . ?
O57 H57 0.8200 . ?
O57 C49 1.362(2) . ?
N32 C33 1.335(2) . ?
N32 C31 1.339(2) . ?
N12 C13 1.420(2) . ?
N12 C11 1.382(2) . ?
N12 C66 1.457(2) . ?
N56 C35 1.337(2) . ?
N56 C39 1.335(3) . ?
N34 C35 1.437(2) . ?
N34 C33 1.393(2) . ?
N34 C58 1.459(3) . ?
N18 C17 1.438(2) . ?
N18 C19 1.375(2) . ?
N18 C63 1.459(3) . ?
N30 C31 1.368(3) . ?
N30 C29 1.433(2) . ?
N30 C61 1.455(2) . ?
N20 C19 1.336(2) . ?
N20 C1 1.337(2) . ?
N10 C11 1.340(2) . ?
N10 C9 1.340(2) . ?
N24 C3 1.337(3) . ?
N24 C7 1.331(3) . ?
N42 C41 1.332(3) . ?
N42 C43 1.336(3) . ?
N40 C39 1.427(3) . ?
N40 C41 1.394(3) . ?
N40 C59 1.459(3) . ?
N2 C3 1.418(3) . ?
N2 C1 1.394(3) . ?
N2 C64 1.459(3) . ?
N44 C45 1.435(3) . ?
N44 C43 1.377(3) . ?
N44 C60 1.442(3) . ?
N8 C7 1.430(3) . ?
N8 C9 1.389(3) . ?
N8 C65 1.449(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(3) . ?
C14 C15 1.393(3) . ?
C28 C13 1.406(3) . ?
C28 C17 1.398(3) . ?
N67 H67a 0.92(3) . ?
N67 H67b 0.84(3) . ?
N67 C68 1.465(3) . ?
C15 C16 1.398(2) . ?
C15 C47 1.483(3) . ?
C35 C36 1.375(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C47 C48 1.397(2) . ?
C47 C46 1.394(3) . ?
C33 C50 1.401(3) . ?
C31 C52 1.408(2) . ?
C11 C25 1.400(3) . ?
C48 H48 0.9300 . ?
C48 C29 1.380(3) . ?
C29 C49 1.396(3) . ?
C3 C4 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.382(3) . ?
C7 C6 1.382(3) . ?
N72 H72a 0.8682 . ?
N72 H72b 0.8678 . ?
N72 C71 1.431(3) . ?
C9 C27 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(3) . ?
C37 C36 1.384(3) . ?
C19 C21 1.408(3) . ?
C39 C38 1.390(3) . ?
C38 H38 0.9300 . ?
C36 H36 0.9300 . ?
C45 C49 1.401(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C1 C23 1.398(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C52 H52 0.9300 . ?
C66 H66a 0.9600 . ?
C66 H66b 0.9600 . ?
C66 H66c 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(3) . ?
C41 C53 1.402(3) . ?
C43 C55 1.405(3) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C58 H58a 0.9600 . ?
C58 H58b 0.9600 . ?
C58 H58c 0.9600 . ?
C63 H63a 0.9600 . ?
C63 H63b 0.9600 . ?
C63 H63c 0.9600 . ?
C53 H53 0.9300 . ?
C53 C54 1.387(4) . ?
C68 H68a 0.9700 . ?
C68 H68b 0.9700 . ?
C68 C69 1.504(3) . ?
C61 H61a 0.9600 . ?
C61 H61b 0.9600 . ?
C61 H61c 0.9600 . ?
C64 H64a 0.9600 . ?
C64 H64b 0.9600 . ?
C64 H64c 0.9600 . ?
C65 H65a 0.9600 . ?
C65 H65b 0.9600 . ?
C65 H65c 0.9600 . ?
C69 H69a 0.9700 . ?
C69 H69b 0.9700 . ?
C69 C70 1.499(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.367(4) . ?
C70 H70a 0.9700 . ?
C70 H70b 0.9700 . ?
C70 C71 1.536(3) . ?
C54 H54 0.9300 . ?
C71 H71a 0.9700 . ?
C71 H71b 0.9700 . ?
C59 H59a 0.9600 . ?
C59 H59b 0.9600 . ?
C59 H59c 0.9600 . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O62 H62 109.5 . . ?
C49 O57 H57 109.5 . . ?
C31 N32 C33 119.53(15) . . ?
C11 N12 C13 119.99(14) . . ?
C66 N12 C13 118.13(16) . . ?
C66 N12 C11 120.42(16) . . ?
C39 N56 C35 117.04(16) . . ?
C33 N34 C35 115.30(16) . . ?
C58 N34 C35 114.84(16) . . ?
C58 N34 C33 118.67(16) . . ?
C19 N18 C17 120.62(15) . . ?
C63 N18 C17 116.51(15) . . ?
C63 N18 C19 119.48(15) . . ?
C29 N30 C31 120.58(15) . . ?
C61 N30 C31 121.22(16) . . ?
C61 N30 C29 118.18(16) . . ?
C1 N20 C19 118.57(16) . . ?
C9 N10 C11 118.12(17) . . ?
C7 N24 C3 117.55(17) . . ?
C43 N42 C41 120.03(18) . . ?
C41 N40 C39 118.01(17) . . ?
C59 N40 C39 116.93(19) . . ?
C59 N40 C41 120.30(18) . . ?
C1 N2 C3 120.02(16) . . ?
C64 N2 C3 116.79(17) . . ?
C64 N2 C1 118.85(17) . . ?
C43 N44 C45 118.33(18) . . ?
C60 N44 C45 117.4(2) . . ?
C60 N44 C43 121.54(19) . . ?
C9 N8 C7 121.84(16) . . ?
C65 N8 C7 115.79(16) . . ?
C65 N8 C9 119.77(18) . . ?
C13 C14 H14 118.98(11) . . ?
C15 C14 H14 118.98(10) . . ?
C15 C14 C13 122.03(17) . . ?
C13 C28 O62 120.00(17) . . ?
C17 C28 O62 121.88(17) . . ?
C17 C28 C13 118.05(16) . . ?
H67b N67 H67a 102(2) . . ?
C68 N67 H67a 110.8(16) . . ?
C68 N67 H67b 110.1(19) . . ?
C14 C13 N12 119.28(16) . . ?
C28 C13 N12 120.54(16) . . ?
C28 C13 C14 120.15(17) . . ?
C16 C15 C14 117.52(17) . . ?
C47 C15 C14 120.95(16) . . ?
C47 C15 C16 121.53(17) . . ?
N34 C35 N56 116.32(16) . . ?
C36 C35 N56 123.93(18) . . ?
C36 C35 N34 119.73(17) . . ?
H16 C16 C15 119.42(11) . . ?
C17 C16 C15 121.16(18) . . ?
C17 C16 H16 119.42(11) . . ?
C48 C47 C15 121.58(17) . . ?
C46 C47 C15 121.10(16) . . ?
C46 C47 C48 117.27(17) . . ?
N34 C33 N32 115.00(16) . . ?
C50 C33 N32 122.64(18) . . ?
C50 C33 N34 122.36(18) . . ?
N30 C31 N32 115.81(16) . . ?
C52 C31 N32 121.78(18) . . ?
C52 C31 N30 122.35(17) . . ?
N10 C11 N12 115.52(17) . . ?
C25 C11 N12 121.57(17) . . ?
C25 C11 N10 122.90(18) . . ?
H48 C48 C47 119.12(11) . . ?
C29 C48 C47 121.76(18) . . ?
C29 C48 H48 119.12(11) . . ?
C48 C29 N30 119.80(17) . . ?
C49 C29 N30 119.63(17) . . ?
C49 C29 C48 120.57(17) . . ?
C28 C17 N18 118.78(16) . . ?
C16 C17 N18 119.90(17) . . ?
C16 C17 C28 121.08(17) . . ?
N2 C3 N24 117.65(17) . . ?
C4 C3 N24 123.13(19) . . ?
C4 C3 N2 119.11(18) . . ?
H46 C46 C47 119.19(10) . . ?
C45 C46 C47 121.63(17) . . ?
C45 C46 H46 119.19(11) . . ?
N8 C7 N24 115.81(18) . . ?
C6 C7 N24 123.34(19) . . ?
C6 C7 N8 120.4(2) . . ?
H72b N72 H72a 108.6 . . ?
C71 N72 H72a 110.6 . . ?
C71 N72 H72b 109.7 . . ?
N8 C9 N10 115.11(18) . . ?
C27 C9 N10 123.19(18) . . ?
C27 C9 N8 121.66(18) . . ?
C38 C37 H37 120.32(12) . . ?
C36 C37 H37 120.32(12) . . ?
C36 C37 C38 119.37(18) . . ?
N20 C19 N18 116.28(16) . . ?
C21 C19 N18 121.41(17) . . ?
C21 C19 N20 122.31(17) . . ?
N40 C39 N56 116.28(17) . . ?
C38 C39 N56 123.16(18) . . ?
C38 C39 N40 120.56(18) . . ?
C39 C38 C37 118.44(18) . . ?
H38 C38 C37 120.78(12) . . ?
H38 C38 C39 120.78(12) . . ?
C37 C36 C35 118.05(18) . . ?
H36 C36 C35 120.98(12) . . ?
H36 C36 C37 120.98(12) . . ?
C46 C45 N44 119.24(17) . . ?
C49 C45 N44 120.10(17) . . ?
C49 C45 C46 120.61(18) . . ?
H6 C6 C7 120.83(12) . . ?
C5 C6 C7 118.34(19) . . ?
C5 C6 H6 120.83(12) . . ?
H50 C50 C33 121.57(12) . . ?
C51 C50 C33 116.86(19) . . ?
C51 C50 H50 121.57(12) . . ?
H51 C51 C50 119.12(12) . . ?
C52 C51 C50 121.77(18) . . ?
C52 C51 H51 119.12(11) . . ?
H4 C4 C3 120.79(12) . . ?
C5 C4 C3 118.43(19) . . ?
C5 C4 H4 120.79(12) . . ?
C4 C5 C6 119.16(19) . . ?
H5 C5 C6 120.42(12) . . ?
H5 C5 C4 120.42(12) . . ?
C29 C49 O57 122.02(17) . . ?
C45 C49 O57 119.83(18) . . ?
C45 C49 C29 118.15(17) . . ?
N2 C1 N20 114.62(16) . . ?
C23 C1 N20 123.32(18) . . ?
C23 C1 N2 122.03(17) . . ?
H21 C21 C19 121.17(11) . . ?
C22 C21 C19 117.67(18) . . ?
C22 C21 H21 121.17(12) . . ?
C51 C52 C31 117.38(18) . . ?
H52 C52 C31 121.31(12) . . ?
H52 C52 C51 121.31(11) . . ?
H66a C66 N12 109.5 . . ?
H66b C66 N12 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 N12 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
H27 C27 C9 121.54(12) . . ?
C26 C27 C9 116.92(19) . . ?
C26 C27 H27 121.54(12) . . ?
H22 C22 C21 119.50(12) . . ?
C23 C22 C21 120.99(18) . . ?
C23 C22 H22 119.50(11) . . ?
H25 C25 C11 121.38(11) . . ?
C26 C25 C11 117.25(18) . . ?
C26 C25 H25 121.38(12) . . ?
N40 C41 N42 115.30(17) . . ?
C53 C41 N42 122.3(2) . . ?
C53 C41 N40 122.4(2) . . ?
N44 C43 N42 115.13(18) . . ?
C55 C43 N42 121.4(2) . . ?
C55 C43 N44 123.4(2) . . ?
C25 C26 C27 121.54(19) . . ?
H26 C26 C27 119.23(12) . . ?
H26 C26 C25 119.23(12) . . ?
C22 C23 C1 117.13(18) . . ?
H23 C23 C1 121.44(12) . . ?
H23 C23 C22 121.44(11) . . ?
H58a C58 N34 109.5 . . ?
H58b C58 N34 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 N34 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H63a C63 N18 109.5 . . ?
H63b C63 N18 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 N18 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H53 C53 C41 121.69(15) . . ?
C54 C53 C41 116.6(2) . . ?
C54 C53 H53 121.69(14) . . ?
H68a C68 N67 109.09(12) . . ?
H68b C68 N67 109.09(12) . . ?
H68b C68 H68a 107.8 . . ?
C69 C68 N67 112.5(2) . . ?
C69 C68 H68a 109.09(13) . . ?
C69 C68 H68b 109.09(12) . . ?
H61a C61 N30 109.5 . . ?
H61b C61 N30 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 N30 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
H64a C64 N2 109.5 . . ?
H64b C64 N2 109.5 . . ?
H64b C64 H64a 109.5 . . ?
H64c C64 N2 109.5 . . ?
H64c C64 H64a 109.5 . . ?
H64c C64 H64b 109.5 . . ?
H65a C65 N8 109.5 . . ?
H65b C65 N8 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 N8 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
H69a C69 C68 108.37(12) . . ?
H69b C69 C68 108.37(14) . . ?
H69b C69 H69a 107.4 . . ?
C70 C69 C68 115.65(19) . . ?
C70 C69 H69a 108.37(13) . . ?
C70 C69 H69b 108.37(13) . . ?
H55 C55 C43 121.14(15) . . ?
C54 C55 C43 117.7(2) . . ?
C54 C55 H55 121.14(14) . . ?
H70a C70 C69 109.94(13) . . ?
H70b C70 C69 109.94(14) . . ?
H70b C70 H70a 108.3 . . ?
C71 C70 C69 108.73(19) . . ?
C71 C70 H70a 109.94(13) . . ?
C71 C70 H70b 109.94(15) . . ?
C55 C54 C53 121.8(2) . . ?
H54 C54 C53 119.12(14) . . ?
H54 C54 C55 119.12(14) . . ?
C70 C71 N72 116.1(2) . . ?
H71a C71 N72 108.25(14) . . ?
H71a C71 C70 108.25(15) . . ?
H71b C71 N72 108.25(14) . . ?
H71b C71 C70 108.25(13) . . ?
H71b C71 H71a 107.4 . . ?
H59a C59 N40 109.5 . . ?
H59b C59 N40 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 N40 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H60a C60 N44 109.5 . . ?
H60b C60 N44 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 N44 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.723

