# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
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# 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 
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data_3070_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1823225'
_audit_update_record             
;
2018-03-02 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 O10, 2(C10 H8 N2)'
_chemical_formula_sum            'C55 H46 N4 O10'
_chemical_formula_weight         922.96
_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      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                   15.3667(9)
_cell_length_b                   15.6328(9)
_cell_length_c                   15.7002(9)
_cell_angle_alpha                67.7639(17)
_cell_angle_beta                 67.4261(19)
_cell_angle_gamma                73.0486(18)
_cell_volume                     3176.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37662
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.457
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6593
_reflns_number_total             11232
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11232
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1686
_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 O(H) groups
2. Restrained distances
 C54-C55
 1.38 with sigma of 0.01
 N4-C55 \\sim N4-C55A
 with sigma of 0.02
 C53-C54 \\sim C53-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
3. Rigid bond restraints
 O8, C26, O7, C23, C24, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=1-FVAR(1)
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6A), C10(H10A), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
  C31(H31), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
  C52(H52), C54(H54), C54A(H54A), C55(H55), C55A(H55A)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6), O7(H7), O8(H8), O9(H9),
 O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.06466(16) 0.34147(13) -0.33088(14) 0.0524(6) Uani 1 1 d . . . . .
H1 H -0.094342 0.305735 -0.331190 0.079 Uiso 1 1 calc GR . . . .
O2 O 0.11452(13) 0.18057(12) -0.04796(13) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.091499 0.207524 -0.006404 0.061 Uiso 1 1 calc GR . . . .
O3 O 0.03786(12) 0.27303(12) 0.08137(12) 0.0383(5) Uani 1 1 d . . . . .
H3 H 0.031070 0.251626 0.139518 0.057 Uiso 1 1 calc GR . . . .
O4 O -0.23341(12) 0.59189(11) 0.01938(12) 0.0377(5) Uani 1 1 d . . . . .
H4 H -0.224023 0.619854 -0.038469 0.057 Uiso 1 1 calc GR . . . .
O5 O -0.41031(13) 0.56053(12) 0.10992(14) 0.0446(5) Uani 1 1 d . . . . .
H5 H -0.355021 0.569978 0.083148 0.067 Uiso 1 1 calc GR . . . .
O6 O -0.42670(14) 0.19450(13) 0.34352(15) 0.0505(5) Uani 1 1 d . . . . .
H6 H -0.389004 0.176747 0.374655 0.076 Uiso 1 1 calc GR . . . .
O7 O -0.48389(18) 0.07915(15) 0.28740(16) 0.0650(6) Uani 1 1 d . U . . .
H7 H -0.470109 0.111030 0.310011 0.098 Uiso 1 1 calc GR . . . .
O8 O -0.48377(16) 0.26559(14) -0.08992(14) 0.0578(6) Uani 1 1 d . U . . .
H8 H -0.512830 0.319577 -0.096208 0.087 Uiso 1 1 calc GR . . . .
O9 O -0.25551(13) -0.03137(13) 0.02393(14) 0.0481(5) Uani 1 1 d . . . . .
H9 H -0.207091 -0.069471 0.030373 0.072 Uiso 1 1 calc GR . . . .
O10 O -0.17168(13) 0.23003(13) -0.33811(13) 0.0425(5) Uani 1 1 d . . . . .
H10 H -0.221159 0.262126 -0.349096 0.064 Uiso 1 1 calc GR . . . .
C1 C 0.00517(17) 0.20084(17) -0.22626(18) 0.0315(6) Uani 1 1 d . . . . .
C2 C -0.02137(19) 0.29756(18) -0.25926(18) 0.0349(6) Uani 1 1 d . . . . .
C3 C -0.00271(18) 0.35507(18) -0.22225(17) 0.0337(6) Uani 1 1 d . . . . .
H3A H -0.021212 0.419602 -0.245325 0.040 Uiso 1 1 calc R . . . .
C4 C 0.04303(17) 0.31964(16) -0.15131(17) 0.0289(6) Uani 1 1 d . . . . .
C5 C 0.06782(17) 0.22269(17) -0.11736(18) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.04955(17) 0.16508(17) -0.15424(18) 0.0324(6) Uani 1 1 d . . . . .
H6A H 0.067264 0.100507 -0.130517 0.039 Uiso 1 1 calc R . . . .
C7 C 0.06205(18) 0.38626(17) -0.11372(17) 0.0296(6) Uani 1 1 d . . . . .
H7A H 0.118859 0.358364 -0.093384 0.036 Uiso 1 1 calc R . . . .
H7B H 0.074559 0.443945 -0.165784 0.036 Uiso 1 1 calc R . . . .
C8 C -0.02047(17) 0.40908(16) -0.02980(17) 0.0279(6) Uani 1 1 d . . . . .
C9 C -0.03131(17) 0.35112(16) 0.06470(18) 0.0288(6) Uani 1 1 d . . . . .
C10 C -0.10907(18) 0.37130(16) 0.14035(18) 0.0295(6) Uani 1 1 d . . . . .
H10A H -0.115583 0.330541 0.202728 0.035 Uiso 1 1 calc R . . . .
C11 C -0.17741(17) 0.45097(16) 0.12507(17) 0.0280(6) Uani 1 1 d . . . . .
C12 C -0.16530(18) 0.51106(16) 0.03121(18) 0.0283(6) Uani 1 1 d . . . . .
C13 C -0.08955(18) 0.49012(16) -0.04434(18) 0.0294(6) Uani 1 1 d . . . . .
H13 H -0.083860 0.530631 -0.106717 0.035 Uiso 1 1 calc R . . . .
C14 C -0.26438(18) 0.46770(17) 0.20883(17) 0.0310(6) Uani 1 1 d . . . . .
H14A H -0.247100 0.441933 0.268043 0.037 Uiso 1 1 calc R . . . .
H14B H -0.286265 0.534631 0.198036 0.037 Uiso 1 1 calc R . . . .
C15 C -0.34429(17) 0.42269(17) 0.21980(17) 0.0290(6) Uani 1 1 d . . . . .
C16 C -0.41061(18) 0.46894(17) 0.16893(17) 0.0316(6) Uani 1 1 d . . . . .
C17 C -0.47994(18) 0.42363(18) 0.17740(18) 0.0351(6) Uani 1 1 d . . . . .
H17 H -0.523418 0.455747 0.143073 0.042 Uiso 1 1 calc R . . . .
C18 C -0.48673(18) 0.33163(17) 0.23559(18) 0.0323(6) Uani 1 1 d . . . . .
C19 C -0.42065(18) 0.28582(17) 0.28578(18) 0.0336(6) Uani 1 1 d . . . . .
C20 C -0.35062(18) 0.33014(17) 0.27751(17) 0.0318(6) Uani 1 1 d . . . . .
H20 H -0.306725 0.297453 0.311229 0.038 Uiso 1 1 calc R . . . .
C21 C -0.56033(18) 0.28216(19) 0.23964(19) 0.0384(7) Uani 1 1 d . . . . .
H21A H -0.582234 0.240426 0.304642 0.046 Uiso 1 1 calc R . . . .
H21B H -0.614998 0.328567 0.226261 0.046 Uiso 1 1 calc R . . . .
C22 C -0.52288(18) 0.22618(18) 0.16904(19) 0.0351(6) Uani 1 1 d . . . . .
C23 C -0.4873(2) 0.13042(19) 0.1948(2) 0.0416(6) Uani 1 1 d . U . . .
C24 C -0.45420(19) 0.08108(18) 0.1283(2) 0.0409(6) Uani 1 1 d . U . . .
H24 H -0.432854 0.016756 0.148079 0.049 Uiso 1 1 calc R . . . .
C25 C -0.45218(17) 0.12591(18) 0.0320(2) 0.0360(6) Uani 1 1 d . U . . .
C26 C -0.48573(18) 0.22241(18) 0.0050(2) 0.0376(6) Uani 1 1 d . U . . .
C27 C -0.52033(18) 0.27113(18) 0.0725(2) 0.0385(7) Uani 1 1 d . . . . .
H27 H -0.542384 0.335338 0.053014 0.046 Uiso 1 1 calc R . . . .
C28 C -0.41110(18) 0.07376(18) -0.0430(2) 0.0390(7) Uani 1 1 d . . . . .
H28A H -0.413070 0.007467 -0.010702 0.047 Uiso 1 1 calc R . . . .
H28B H -0.450195 0.096484 -0.085720 0.047 Uiso 1 1 calc R . . . .
C29 C -0.30884(18) 0.08670(17) -0.10243(19) 0.0332(6) Uani 1 1 d . . . . .
C30 C -0.23392(19) 0.03467(17) -0.0653(2) 0.0347(6) Uani 1 1 d . . . . .
C31 C -0.14121(18) 0.05065(17) -0.11770(19) 0.0323(6) Uani 1 1 d . . . . .
H31 H -0.092158 0.016186 -0.091261 0.039 Uiso 1 1 calc R . . . .
C32 C -0.11933(18) 0.11647(17) -0.20842(18) 0.0303(6) Uani 1 1 d . . . . .
C33 C -0.19365(18) 0.16611(17) -0.24734(18) 0.0318(6) Uani 1 1 d . . . . .
C34 C -0.28746(19) 0.15154(17) -0.19446(19) 0.0342(6) Uani 1 1 d . . . . .
H34 H -0.336498 0.185641 -0.221041 0.041 Uiso 1 1 calc R . . . .
C35 C -0.01779(18) 0.13485(18) -0.26163(19) 0.0344(6) Uani 1 1 d . . . . .
H35A H 0.026398 0.075930 -0.252016 0.041 Uiso 1 1 calc R . . . .
H35B H -0.009500 0.161955 -0.330387 0.041 Uiso 1 1 calc R . . . .
N1 N -0.22401(16) 0.72801(16) -0.14439(17) 0.0440(6) Uani 1 1 d . . . . .
N2 N -0.32132(19) 1.11733(17) -0.53305(19) 0.0547(7) Uani 1 1 d . . . . .
C36 C -0.2570(2) 0.8128(2) -0.1340(2) 0.0466(8) Uani 1 1 d . . . . .
H36 H -0.268987 0.818902 -0.073627 0.056 Uiso 1 1 calc R . . . .
C37 C -0.2747(2) 0.89294(19) -0.20714(19) 0.0439(7) Uani 1 1 d . . . . .
H37 H -0.297740 0.950920 -0.195830 0.053 Uiso 1 1 calc R . . . .
C38 C -0.25772(18) 0.88536(18) -0.2972(2) 0.0361(6) Uani 1 1 d . . . . .
C39 C -0.2226(2) 0.79617(19) -0.3089(2) 0.0412(7) Uani 1 1 d . . . . .
H39 H -0.209454 0.787485 -0.368313 0.049 Uiso 1 1 calc R . . . .
C40 C -0.2077(2) 0.7211(2) -0.2308(2) 0.0458(7) Uani 1 1 d . . . . .
H40 H -0.184801 0.662004 -0.239406 0.055 Uiso 1 1 calc R . . . .
C41 C -0.2768(2) 0.96731(19) -0.37892(19) 0.0385(7) Uani 1 1 d . . . . .
C42 C -0.3509(2) 1.04142(19) -0.3635(2) 0.0482(8) Uani 1 1 d . . . . .
H42 H -0.387190 1.042494 -0.300840 0.058 Uiso 1 1 calc R . . . .
C43 C -0.3702(2) 1.1132(2) -0.4415(2) 0.0556(9) Uani 1 1 d . . . . .
H43 H -0.420462 1.161839 -0.429422 0.067 Uiso 1 1 calc R . . . .
C44 C -0.2478(2) 1.0482(2) -0.5479(2) 0.0570(9) Uani 1 1 d . . . . .
H44 H -0.210698 1.050691 -0.611306 0.068 Uiso 1 1 calc R . . . .
C45 C -0.2240(2) 0.9730(2) -0.4739(2) 0.0477(8) Uani 1 1 d . . . . .
H45 H -0.172286 0.926162 -0.488155 0.057 Uiso 1 1 calc R . . . .
N3 N -0.00757(16) -0.17263(15) -0.27245(15) 0.0372(6) Uani 1 1 d . . . . .
C46 C -0.0446(2) -0.08338(18) -0.28044(19) 0.0420(7) Uani 1 1 d . . . . .
H46 H -0.073125 -0.066030 -0.224018 0.050 Uiso 1 1 calc R . . . .
C47 C -0.0438(2) -0.01479(18) -0.36664(18) 0.0407(7) Uani 1 1 d . . . . .
H47 H -0.071933 0.046665 -0.367118 0.049 Uiso 1 1 calc R . . . .
C48 C -0.00148(17) -0.03620(16) -0.45249(17) 0.0277(6) Uani 1 1 d . . . . .
C49 C 0.0374(2) -0.1300(2) -0.4444(2) 0.0527(9) Uani 1 1 d . . . . .
H49 H 0.066596 -0.149420 -0.499579 0.063 Uiso 1 1 calc R . . . .
C50 C 0.0326(2) -0.1943(2) -0.3544(2) 0.0524(9) Uani 1 1 d . . . . .
H50 H 0.059222 -0.256641 -0.351126 0.063 Uiso 1 1 calc R . . . .
N4 N -0.32194(18) 0.34445(19) -0.39641(19) 0.0597(8) Uani 1 1 d D . . . .
C51 C -0.3279(2) 0.3478(2) -0.4771(2) 0.0585(9) Uani 1 1 d . . . . .
H51 H -0.282260 0.307077 -0.509424 0.070 Uiso 1 1 calc R . . . .
C52 C -0.3960(2) 0.4063(2) -0.5201(2) 0.0551(9) Uani 1 1 d . . . . .
H52 H -0.395665 0.402927 -0.578086 0.066 Uiso 1 1 calc R . . . .
C53 C -0.4623(2) 0.4678(2) -0.4784(2) 0.0535(9) Uani 1 1 d D . . . .
C54 C -0.4383(5) 0.4880(6) -0.4086(5) 0.057(3) Uani 0.608(12) 1 d D . P A 1
H54 H -0.468306 0.542242 -0.390591 0.068 Uiso 0.608(12) 1 calc R . P A 1
C54A C -0.4820(7) 0.4332(8) -0.3751(6) 0.045(3) Uani 0.392(12) 1 d D . P A 2
H54A H -0.541166 0.451935 -0.333991 0.054 Uiso 0.392(12) 1 calc R . P A 2
C55 C -0.3696(6) 0.4249(6) -0.3693(5) 0.064(2) Uani 0.608(12) 1 d D . P A 1
H55 H -0.354766 0.436612 -0.323079 0.076 Uiso 0.608(12) 1 calc R . P A 1
C55A C -0.4117(7) 0.3723(9) -0.3390(6) 0.052(3) Uani 0.392(12) 1 d D . P A 2
H55A H -0.425050 0.348300 -0.272200 0.062 Uiso 0.392(12) 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 H1 0.8200 . ?
O1 C2 1.379(3) . ?
O2 H2 0.8200 . ?
O2 C5 1.385(3) . ?
O3 H3 0.8200 . ?
O3 C9 1.380(3) . ?
O4 H4 0.8200 . ?
O4 C12 1.388(3) . ?
O5 H5 0.8200 . ?
O5 C16 1.380(3) . ?
O6 H6 0.8200 . ?
O6 C19 1.379(3) . ?
O7 H7 0.8200 . ?
O7 C23 1.382(3) . ?
O8 H8 0.8200 . ?
O8 C26 1.376(3) . ?
O9 H9 0.8200 . ?
O9 C30 1.373(3) . ?
O10 H10 0.8200 . ?
O10 C33 1.376(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.396(3) . ?
C1 C35 1.514(3) . ?
C2 C3 1.379(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.396(3) . ?
C4 C5 1.391(3) . ?
C4 C7 1.514(3) . ?
C5 C6 1.376(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.383(3) . ?
C10 H10A 0.9300 . ?
C10 C11 1.384(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.514(3) . ?
C12 C13 1.371(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(4) . ?
C15 C16 1.399(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.384(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 C19 1.388(3) . ?
C18 C21 1.516(4) . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.509(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.399(4) . ?
C23 C24 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(4) . ?
C25 C26 1.397(3) . ?
C25 C28 1.519(4) . ?
C26 C27 1.389(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.516(4) . ?
C29 C30 1.392(3) . ?
C29 C34 1.394(4) . ?
C30 C31 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(3) . ?
C32 C33 1.393(3) . ?
C32 C35 1.515(4) . ?
C33 C34 1.396(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N1 C36 1.322(4) . ?
N1 C40 1.322(4) . ?
N2 C43 1.328(4) . ?
N2 C44 1.332(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(4) . ?
C38 C39 1.396(4) . ?
C38 C41 1.483(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 C45 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.381(4) . ?
C45 H45 0.9300 . ?
N3 C46 1.321(3) . ?
N3 C50 1.323(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(3) . ?
C48 C48 1.486(4) 2_554 ?
C48 C49 1.390(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(4) . ?
C50 H50 0.9300 . ?
N4 C51 1.286(4) . ?
N4 C55 1.389(7) . ?
N4 C55A 1.378(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.337(4) . ?
C53 C53 1.490(5) 2_464 ?
C53 C54 1.441(6) . ?
C53 C54A 1.439(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(6) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.362(9) . ?
C55 H55 0.9300 . ?
C55A H55A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 109.5 . . ?
C5 O2 H2 109.5 . . ?
C9 O3 H3 109.5 . . ?
C12 O4 H4 109.5 . . ?
C16 O5 H5 109.5 . . ?
C19 O6 H6 109.5 . . ?
C23 O7 H7 109.5 . . ?
C26 O8 H8 109.5 . . ?
C30 O9 H9 109.5 . . ?
C33 O10 H10 109.5 . . ?
C2 C1 C6 117.6(2) . . ?
C2 C1 C35 122.1(2) . . ?
C6 C1 C35 120.2(2) . . ?
O1 C2 C1 123.1(2) . . ?
C3 C2 O1 116.5(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.2(2) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C7 119.8(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C7 123.0(2) . . ?
O2 C5 C4 121.6(2) . . ?
C6 C5 O2 117.4(2) . . ?
C6 C5 C4 120.9(2) . . ?
C1 C6 H6A 119.1 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 H6A 119.1 . . ?
C4 C7 H7A 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C4 112.7(2) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 C13 117.2(2) . . ?
C13 C8 C7 121.1(2) . . ?
O3 C9 C8 118.3(2) . . ?
O3 C9 C10 120.7(2) . . ?
C10 C9 C8 121.0(2) . . ?
C9 C10 H10A 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 C14 119.7(2) . . ?
C12 C11 C14 122.2(2) . . ?
O4 C12 C11 116.3(2) . . ?
C13 C12 O4 122.9(2) . . ?
C13 C12 C11 120.8(2) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C11 111.1(2) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C16 C15 C14 122.1(2) . . ?
C20 C15 C14 120.3(2) . . ?
C20 C15 C16 117.5(2) . . ?
O5 C16 C15 121.9(2) . . ?
O5 C16 C17 117.7(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C21 121.0(2) . . ?
C19 C18 C17 117.4(2) . . ?
C19 C18 C21 121.6(2) . . ?
O6 C19 C18 117.8(2) . . ?
O6 C19 C20 121.1(2) . . ?
C20 C19 C18 121.1(2) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C18 113.5(2) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C23 C22 C21 122.7(2) . . ?
C23 C22 C27 117.3(3) . . ?
C27 C22 C21 119.9(2) . . ?
O7 C23 C22 122.5(3) . . ?
O7 C23 C24 116.3(2) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.8(3) . . ?
C24 C25 C28 122.0(2) . . ?
C26 C25 C28 120.2(2) . . ?
O8 C26 C25 117.2(3) . . ?
O8 C26 C27 122.3(2) . . ?
C27 C26 C25 120.5(2) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.7(2) . . ?
C26 C27 H27 119.1 . . ?
C25 C28 H28A 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C25 111.7(2) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 C34 118.4(2) . . ?
C34 C29 C28 121.2(2) . . ?
O9 C30 C29 117.8(2) . . ?
O9 C30 C31 122.1(2) . . ?
C31 C30 C29 120.1(2) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 118.0(2) . . ?
C31 C32 C35 120.5(2) . . ?
C33 C32 C35 121.5(2) . . ?
O10 C33 C32 118.0(2) . . ?
O10 C33 C34 121.6(2) . . ?
C32 C33 C34 120.4(2) . . ?
C29 C34 C33 121.1(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C1 C35 C32 111.4(2) . . ?
C1 C35 H35A 109.4 . . ?
C1 C35 H35B 109.4 . . ?
C32 C35 H35A 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 N1 C40 116.7(2) . . ?
C43 N2 C44 116.5(3) . . ?
N1 C36 H36 117.9 . . ?
N1 C36 C37 124.2(3) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.9(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 117.3(2) . . ?
C37 C38 C41 122.4(2) . . ?
C39 C38 C41 120.3(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
N1 C40 C39 124.1(3) . . ?
N1 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C42 C41 C38 121.3(3) . . ?
C45 C41 C38 122.1(3) . . ?
C45 C41 C42 116.5(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
N2 C43 C42 124.0(3) . . ?
N2 C43 H43 118.0 . . ?
C42 C43 H43 118.0 . . ?
N2 C44 H44 118.4 . . ?
N2 C44 C45 123.3(3) . . ?
C45 C44 H44 118.4 . . ?
C41 C45 C44 120.0(3) . . ?
C41 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 N3 C50 116.0(2) . . ?
N3 C46 H46 117.9 . . ?
N3 C46 C47 124.1(3) . . ?
C47 C46 H46 117.9 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(2) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C48 122.1(3) . 2_554 ?
C47 C48 C49 115.6(2) . . ?
C49 C48 C48 122.3(3) . 2_554 ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
N3 C50 C49 123.9(3) . . ?
N3 C50 H50 118.1 . . ?
C49 C50 H50 118.1 . . ?
C51 N4 C55 113.2(3) . . ?
C51 N4 C55A 109.0(4) . . ?
N4 C51 H51 117.1 . . ?
N4 C51 C52 125.8(3) . . ?
C52 C51 H51 117.1 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C53 122.0(3) . 2_464 ?
C52 C53 C54 114.4(3) . . ?
C52 C53 C54A 110.4(4) . . ?
C54 C53 C53 120.8(4) . 2_464 ?
C54A C53 C53 120.5(4) . 2_464 ?
C53 C54 H54 120.9 . . ?
C55 C54 C53 118.3(5) . . ?
C55 C54 H54 120.9 . . ?
C53 C54A H54A 120.9 . . ?
C55A C54A C53 118.2(6) . . ?
C55A C54A H54A 120.9 . . ?
N4 C55 H55 118.9 . . ?
C54 C55 N4 122.2(5) . . ?
C54 C55 H55 118.9 . . ?
N4 C55A H55A 118.3 . . ?
C54A C55A N4 123.4(7) . . ?
C54A C55A H55A 118.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
