# Electronic Supplementary Material (ESI) for ChemComm.
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#  experimental, refinement, atomic coordinates,
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data_n2285_sq_s
_audit_creation_date             2014-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C67 H72 N2 O12), C H2 Cl2'
_chemical_formula_sum            'C135 H146 Cl2 N4 O24'
_chemical_formula_weight         2279.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0918(5)
_cell_length_b                   21.3853(9)
_cell_length_c                   26.0509(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.817(3)
_cell_angle_gamma                90
_cell_volume                     6728.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.55
_cell_measurement_theta_min      4.60
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.549453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0662 before and 0.0413 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0849 before and 0.0454 after correction.
 The Ratio of minimum to maximum transmission is 0.73.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 38967 reflections, Rint = 0.0797
 (14879 with I > 3sig(I), Rint = 0.0617)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10925
_diffrn_reflns_point_group_measured_fraction_full 0.463
_diffrn_reflns_point_group_measured_fraction_max 0.488
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.503
_diffrn_reflns_theta_min         4.467
_diffrn_ambient_temperature      99.9
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8786
_reflns_number_total             10925
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 The proposed model was refined with contributions from the solvate, 
 dichloromethane, removed from the diffraction data using the bypass procedure in Platon.

 _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       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         10925
_refine_ls_number_restraints     1522
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1895P)²+0.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2421
_refine_special_details          
'Chemically equivalent, but not symmetry equivalent O10-C55 and O12-C67 atoms were restrained so that bond distances and angles were similar. Rigid bond restraints were imposed on the displacement parameters as well as restraints on similar amplitudes separated by less than 1.7 Ang globally.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C55 \\sim O10A-C55A \\sim O12A-C67A \\sim O12-C67
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C54(H54), C66(H66), C54A(H54A), C66A(H66A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B), C37(H37A,H37B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B), C3A(H3AA,H3AB), C10A(H10D,
 H10E), C19A(H19C,H19D), C28A(H28C,H28D), C37A(H37C,H37D), C51A(H51C,H51D),
 C52A(H52C,H52D), C53A(H53C,H53D), C55A(H55C,H55D), C63A(H63C,H63D), C64A(H64C,
 H64D), C65A(H65C,H65D), C67A(H67C,H67D), C68(H68A,H68B)
5.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C18A(H18D,H18E,H18F)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C14(H14), C16(H16), C22(H22), C25(H25), C31(H31), C34(H34),
 C40(H40), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C57(H57), C58(H58),
  C60(H60), C61(H61), C1A(H1A), C7A(H7A), C14A(H14A), C16A(H16A), C22A(H22A),
 C25A(H25A), C31A(H31A), C34A(H34A), C40A(H40A), C43A(H43A), C45A(H45A),
 C46A(H46A), C48A(H48A), C49A(H49A), C57A(H57A), C58A(H58A), C60A(H60A),
 C61A(H61A)
5.e Tetrahedral OH refined with riding coordinates:
 O10(H10), O10A(H10C)
5.f Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C35(H35A,H35B,
 H35C), C1AA(H1AA,H1AB,H1AC), C1BA(H1BD,H1BE,H1BF), C9A(H9AA,H9AB,H9AC),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F)
5.g Idealised tetrahedral OH refined as rotating group:
 O12(H12), O12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_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 0.4327(9) 0.2410(4) -0.1239(3) 0.0629(19) Uani 1 1 d . U . . .
O2 O 0.3962(6) 0.0888(3) 0.0463(3) 0.0441(13) Uani 1 1 d . U . . .
O3 O 0.6533(8) 0.0562(4) -0.0982(3) 0.0639(18) Uani 1 1 d . U . . .
O4 O 0.7319(9) -0.0464(4) 0.0957(3) 0.072(2) Uani 1 1 d . U . . .
O5 O 1.0559(8) 0.0481(4) -0.0248(4) 0.0714(19) Uani 1 1 d . U . . .
O6 O 0.9849(9) 0.1555(4) 0.1637(4) 0.078(2) Uani 1 1 d . U . . .
O7 O 1.1025(6) 0.2740(4) 0.0014(3) 0.0532(15) Uani 1 1 d . U . . .
O8 O 0.8070(6) 0.3613(4) 0.1401(3) 0.0450(13) Uani 1 1 d . U . . .
O9 O 1.0160(9) 0.3938(7) -0.2079(4) 0.093(3) Uani 1 1 d . U . . .
O10 O 1.1374(15) 0.4920(9) -0.2591(6) 0.141(4) Uani 1 1 d . U . . .
H10 H 1.1876 0.5154 -0.2467 0.212 Uiso 1 1 calc R . . . .
O11 O 0.2029(6) 0.2771(3) 0.2288(3) 0.0427(12) Uani 1 1 d . U . . .
O12 O -0.0104(7) 0.2696(3) 0.2538(3) 0.0559(16) Uani 1 1 d . U . . .
H12 H -0.0016 0.2518 0.2825 0.084 Uiso 1 1 calc GR . . . .
N1 N 0.9079(13) 0.4792(6) -0.2366(4) 0.079(3) Uani 1 1 d . U . . .
N2 N 0.1418(7) 0.3776(4) 0.2219(3) 0.0438(16) Uani 1 1 d . U . . .
C1 C 0.4479(9) 0.1393(5) -0.0840(4) 0.0424(18) Uani 1 1 d . U . . .
H1 H 0.4702 0.1222 -0.1155 0.051 Uiso 1 1 calc R . . . .
C1B C 0.4723(14) 0.2134(6) -0.1680(4) 0.066(2) Uani 1 1 d . U . . .
H1BA H 0.4627 0.2424 -0.1970 0.099 Uiso 1 1 calc GR . . . .
H1BB H 0.4310 0.1748 -0.1757 0.099 Uiso 1 1 calc GR . . . .
H1BC H 0.5511 0.2035 -0.1621 0.099 Uiso 1 1 calc GR . . . .
C2 C 0.3903(9) 0.2292(4) -0.0366(4) 0.0358(17) Uani 1 1 d . U . . .
C3 C 0.3719(8) 0.3001(5) -0.0311(4) 0.0376(17) Uani 1 1 d . U . . .
H3A H 0.3464 0.3179 -0.0647 0.045 Uiso 1 1 calc R . . . .
H3B H 0.3139 0.3079 -0.0063 0.045 Uiso 1 1 calc R . . . .
C4 C 0.7427(13) 0.0786(7) -0.1250(5) 0.0652(19) Uani 1 1 d . U . . .
H4A H 0.7252 0.0755 -0.1621 0.098 Uiso 1 1 calc R . . . .
H4B H 0.8088 0.0537 -0.1160 0.098 Uiso 1 1 calc R . . . .
H4C H 0.7566 0.1225 -0.1158 0.098 Uiso 1 1 calc R . . . .
C5 C 0.4410(9) 0.1001(5) -0.0400(4) 0.0392(17) Uani 1 1 d . U . . .
C6 C 0.4221(9) 0.2025(5) -0.0807(4) 0.0435(19) Uani 1 1 d . U . . .
C7 C 0.3811(8) 0.1925(4) 0.0057(4) 0.0355(16) Uani 1 1 d . U . . .
H7 H 0.3563 0.2107 0.0364 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4074(9) 0.1279(5) 0.0052(4) 0.0390(18) Uani 1 1 d . U . . .
C9 C 0.3716(10) 0.1140(5) 0.0931(4) 0.0453(15) Uani 1 1 d . U . . .
H9A H 0.3028 0.1381 0.0892 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.4320 0.1416 0.1053 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.3626 0.0803 0.1180 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.4678(9) 0.0336(5) -0.0416(4) 0.0427(17) Uani 1 1 d . U . . .
H10A H 0.4589 0.0186 -0.0775 0.051 Uiso 1 1 calc R . . . .
H10B H 0.4150 0.0102 -0.0210 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5851(10) 0.0203(5) -0.0210(4) 0.0459(18) Uani 1 1 d . U . . .
C12 C 0.6806(10) 0.0318(5) -0.0504(4) 0.0487(19) Uani 1 1 d . U . . .
C14 C 0.7883(11) 0.0163(5) -0.0305(5) 0.059(2) Uani 1 1 d . U . . .
H14 H 0.8501 0.0225 -0.0511 0.070 Uiso 1 1 calc R . . . .
C15 C 0.7130(12) -0.0207(5) 0.0475(5) 0.058(2) Uani 1 1 d . U . . .
C16 C 0.6074(11) -0.0086(5) 0.0284(4) 0.0465(18) Uani 1 1 d . U . . .
H16 H 0.5469 -0.0197 0.0484 0.056 Uiso 1 1 calc R . . . .
C17 C 0.8037(11) -0.0069(5) 0.0167(5) 0.058(2) Uani 1 1 d . U . . .
C18 C 0.6484(14) -0.0503(7) 0.1288(5) 0.071(2) Uani 1 1 d . U . . .
H18A H 0.5773 -0.0530 0.1092 0.106 Uiso 1 1 calc R . . . .
H18B H 0.6491 -0.0130 0.1506 0.106 Uiso 1 1 calc R . . . .
H18C H 0.6588 -0.0876 0.1503 0.106 Uiso 1 1 calc R . . . .
C19 C 0.9209(13) -0.0170(6) 0.0383(7) 0.078(3) Uani 1 1 d . U . . .
H19A H 0.9647 -0.0384 0.0124 0.094 Uiso 1 1 calc R . . . .
H19B H 0.9197 -0.0441 0.0691 0.094 Uiso 1 1 calc R . . . .
C20 C 0.9763(11) 0.0462(5) 0.0531(6) 0.063(2) Uani 1 1 d . U . . .
C21 C 1.0430(12) 0.0764(6) 0.0216(6) 0.066(2) Uani 1 1 d . U . . .
C22 C 1.0919(10) 0.1339(6) 0.0355(6) 0.061(2) Uani 1 1 d . U . . .
H22 H 1.1377 0.1557 0.0129 0.073 Uiso 1 1 calc R . . . .
C23 C 1.0699(9) 0.1587(5) 0.0855(5) 0.0555(19) Uani 1 1 d . U . . .
C24 C 0.9986(11) 0.1275(6) 0.1151(6) 0.063(2) Uani 1 1 d . U . . .
C25 C 0.9561(10) 0.0698(6) 0.1014(6) 0.068(2) Uani 1 1 d . U . . .
H25 H 0.9137 0.0465 0.1245 0.081 Uiso 1 1 calc R . . . .
C26 C 1.1260(12) 0.0810(6) -0.0612(6) 0.072(2) Uani 1 1 d . U . . .
H26A H 1.1209 0.0597 -0.0945 0.109 Uiso 1 1 calc GR . . . .
H26B H 1.2032 0.0808 -0.0477 0.109 Uiso 1 1 calc GR . . . .
H26C H 1.1005 0.1242 -0.0654 0.109 Uiso 1 1 calc GR . . . .
C27 C 0.8896(15) 0.1420(7) 0.1875(6) 0.079(2) Uani 1 1 d . U . . .
H27A H 0.8297 0.1344 0.1616 0.119 Uiso 1 1 calc R . . . .
H27B H 0.8700 0.1773 0.2092 0.119 Uiso 1 1 calc R . . . .
H27C H 0.9009 0.1046 0.2089 0.119 Uiso 1 1 calc R . . . .
C28 C 1.1155(10) 0.2226(5) 0.0993(5) 0.055(2) Uani 1 1 d . U . . .
H28A H 1.1334 0.2245 0.1368 0.066 Uiso 1 1 calc R . . . .
H28B H 1.1849 0.2296 0.0815 0.066 Uiso 1 1 calc R . . . .
C29 C 1.0349(8) 0.2730(5) 0.0847(4) 0.0397(15) Uani 1 1 d . U . . .
C30 C 1.0302(8) 0.2970(5) 0.0341(4) 0.0443(18) Uani 1 1 d . U . . .
C31 C 0.9503(8) 0.3448(4) 0.0204(4) 0.0340(16) Uani 1 1 d . U . . .
H31 H 0.9474 0.3619 -0.0133 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8763(8) 0.3665(4) 0.0565(4) 0.0326(15) Uani 1 1 d . U . . .
C33 C 0.8801(8) 0.3408(4) 0.1041(4) 0.0370(16) Uani 1 1 d . U . . .
C34 C 0.9629(8) 0.2962(4) 0.1190(4) 0.0388(16) Uani 1 1 d . U . . .
H34 H 0.9682 0.2820 0.1536 0.047 Uiso 1 1 calc R . . . .
C35 C 1.0885(10) 0.2899(6) -0.0504(5) 0.0543(17) Uani 1 1 d . U . . .
H35A H 1.1394 0.2653 -0.0704 0.081 Uiso 1 1 calc GR . . . .
H35B H 1.1042 0.3345 -0.0547 0.081 Uiso 1 1 calc GR . . . .
H35C H 1.0120 0.2812 -0.0625 0.081 Uiso 1 1 calc GR . . . .
C36 C 0.7527(9) 0.3153(5) 0.1665(4) 0.0464(15) Uani 1 1 d . U . . .
H36A H 0.7164 0.2863 0.1419 0.070 Uiso 1 1 calc R . . . .
H36B H 0.6969 0.3346 0.1875 0.070 Uiso 1 1 calc R . . . .
H36C H 0.8063 0.2924 0.1888 0.070 Uiso 1 1 calc R . . . .
C37 C 0.7908(8) 0.4158(4) 0.0389(4) 0.0365(16) Uani 1 1 d . U . . .
H37A H 0.7771 0.4439 0.0681 0.044 Uiso 1 1 calc R . . . .
H37B H 0.8218 0.4413 0.0113 0.044 Uiso 1 1 calc R . . . .
C38 C 0.6836(8) 0.3887(4) 0.0194(4) 0.0331(16) Uani 1 1 d . U . . .
C39 C 0.6619(8) 0.3742(4) -0.0336(4) 0.0359(16) Uani 1 1 d . U . . .
C40 C 0.5622(8) 0.3462(4) -0.0476(4) 0.0360(17) Uani 1 1 d . U . . .
H40 H 0.5475 0.3360 -0.0827 0.043 Uiso 1 1 calc R . . . .
C41 C 0.4804(8) 0.3318(4) -0.0122(4) 0.0362(16) Uani 1 1 d . U . . .
C42 C 0.4982(8) 0.3512(4) 0.0386(4) 0.0338(16) Uani 1 1 d . U . . .
C43 C 0.6041(8) 0.3757(4) 0.0535(4) 0.0339(16) Uani 1 1 d . U . . .
H43 H 0.6207 0.3834 0.0889 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7361(8) 0.3899(5) -0.0747(4) 0.0368(17) Uani 1 1 d . U . . .
C45 C 0.7609(8) 0.4516(5) -0.0857(4) 0.0359(17) Uani 1 1 d . U . . .
H45 H 0.7341 0.4839 -0.0645 0.043 Uiso 1 1 calc R . . . .
C46 C 0.8254(9) 0.4677(6) -0.1280(4) 0.046(2) Uani 1 1 d . U . . .
H46 H 0.8416 0.5101 -0.1358 0.055 Uiso 1 1 calc R . . . .
C47 C 0.8641(10) 0.4182(7) -0.1576(4) 0.053(2) Uani 1 1 d . U . . .
C48 C 0.8458(11) 0.3573(7) -0.1462(4) 0.060(2) Uani 1 1 d . U . . .
H48 H 0.8771 0.3250 -0.1658 0.072 Uiso 1 1 calc R . . . .
C49 C 0.7788(10) 0.3424(5) -0.1042(4) 0.051(2) Uani 1 1 d . U . . .
H49 H 0.7635 0.3000 -0.0965 0.061 Uiso 1 1 calc R . . . .
C50 C 0.9365(14) 0.4319(11) -0.2025(6) 0.090(3) Uani 1 1 d . U . . .
C51 C 0.805(2) 0.5132(9) -0.2369(7) 0.106(5) Uani 1 1 d . U . . .
H51A H 0.8152 0.5559 -0.2229 0.128 Uiso 1 1 calc R . . . .
H51B H 0.7490 0.4909 -0.2170 0.128 Uiso 1 1 calc R . . . .
C52 C 0.770(2) 0.5146(11) -0.2961(6) 0.121(5) Uani 1 1 d . U . . .
H52A H 0.7355 0.4745 -0.3072 0.145 Uiso 1 1 calc R . . . .
H52B H 0.7167 0.5490 -0.3040 0.145 Uiso 1 1 calc R . . . .
C53 C 0.865(2) 0.5241(12) -0.3188(7) 0.117(5) Uani 1 1 d . U . . .
H53A H 0.8804 0.5694 -0.3205 0.141 Uiso 1 1 calc R . . . .
H53B H 0.8590 0.5075 -0.3543 0.141 Uiso 1 1 calc R . . . .
C54 C 0.9692(19) 0.4868(10) -0.2842(7) 0.104(4) Uani 1 1 d . U . . .
H54 H 0.9880 0.4456 -0.2998 0.125 Uiso 1 1 calc R . . . .
C55 C 1.0550(18) 0.5290(13) -0.2864(9) 0.141(5) Uani 1 1 d . U . . .
H55A H 1.0395 0.5685 -0.2684 0.169 Uiso 1 1 calc R . . . .
H55B H 1.0745 0.5379 -0.3221 0.169 Uiso 1 1 calc R . . . .
C56 C 0.4199(8) 0.3431(4) 0.0800(4) 0.0356(17) Uani 1 1 d . U . . .
C57 C 0.3111(8) 0.3708(4) 0.0762(4) 0.0353(17) Uani 1 1 d . U . . .
H57 H 0.2857 0.3898 0.0448 0.042 Uiso 1 1 calc R . . . .
C58 C 0.2453(8) 0.3702(4) 0.1161(4) 0.0332(16) Uani 1 1 d . U . . .
H58 H 0.1765 0.3917 0.1133 0.040 Uiso 1 1 calc R . . . .
C59 C 0.2762(8) 0.3380(4) 0.1628(4) 0.0351(16) Uani 1 1 d . U . . .
C60 C 0.3801(9) 0.3083(5) 0.1664(4) 0.0394(18) Uani 1 1 d . U . . .
H60 H 0.4028 0.2864 0.1968 0.047 Uiso 1 1 calc R . . . .
C61 C 0.4491(9) 0.3108(5) 0.1259(4) 0.0393(18) Uani 1 1 d . U . . .
H61 H 0.5186 0.2901 0.1290 0.047 Uiso 1 1 calc R . . . .
C62 C 0.2044(9) 0.3289(5) 0.2057(4) 0.0407(13) Uani 1 1 d . U . . .
C63 C 0.1471(11) 0.4430(5) 0.2049(4) 0.050(2) Uani 1 1 d . U . . .
H63A H 0.0870 0.4527 0.1790 0.059 Uiso 1 1 calc R . . . .
H63B H 0.2194 0.4525 0.1904 0.059 Uiso 1 1 calc R . . . .
C64 C 0.1322(11) 0.4795(5) 0.2556(4) 0.054(2) Uani 1 1 d . U . . .
H64A H 0.2043 0.4855 0.2746 0.064 Uiso 1 1 calc R . . . .
H64B H 0.0987 0.5211 0.2484 0.064 Uiso 1 1 calc R . . . .
C65 C 0.0578(10) 0.4406(6) 0.2855(4) 0.052(2) Uani 1 1 d . U . . .
H65A H -0.0206 0.4511 0.2767 0.062 Uiso 1 1 calc R . . . .
H65B H 0.0726 0.4474 0.3228 0.062 Uiso 1 1 calc R . . . .
C66 C 0.0830(9) 0.3702(5) 0.2707(4) 0.0457(18) Uani 1 1 d . U . . .
H66 H 0.1312 0.3493 0.2978 0.055 Uiso 1 1 calc R . . . .
C67 C -0.0253(10) 0.3355(4) 0.2614(5) 0.0553(17) Uani 1 1 d . U . . .
H67A H -0.0716 0.3420 0.2913 0.066 Uiso 1 1 calc R . . . .
H67B H -0.0654 0.3533 0.2308 0.066 Uiso 1 1 calc R . . . .
O1A O -0.0632(9) 0.2800(4) 0.6231(3) 0.065(2) Uani 1 1 d . U . . .
O2A O -0.0954(6) 0.4331(3) 0.4515(3) 0.0395(13) Uani 1 1 d . U . . .
O3A O 0.1770(8) 0.4617(4) 0.6018(3) 0.0623(17) Uani 1 1 d . U . . .
O4A O 0.2393(8) 0.5641(4) 0.4111(3) 0.0640(17) Uani 1 1 d . U . . .
O5A O 0.5737(8) 0.4675(5) 0.5371(4) 0.0685(19) Uani 1 1 d . U . . .
O6A O 0.4719(7) 0.3632(4) 0.3469(3) 0.0530(15) Uani 1 1 d . U . . .
O7A O 0.5894(6) 0.2423(3) 0.5120(3) 0.0455(13) Uani 1 1 d . U . . .
O8A O 0.2774(6) 0.1565(3) 0.3653(3) 0.0452(14) Uani 1 1 d . U . . .
O9A O 0.5090(7) 0.0979(4) 0.7269(3) 0.0556(16) Uani 1 1 d . U . . .
O10A O 0.6077(6) 0.0002(4) 0.7783(3) 0.0581(17) Uani 1 1 d . U . . .
H10C H 0.6025 0.0393 0.7771 0.087 Uiso 1 1 calc R . . . .
O11A O -0.3676(7) 0.2346(4) 0.2706(3) 0.0525(15) Uani 1 1 d . U . . .
O12A O -0.6762(6) 0.1611(4) 0.2071(3) 0.0504(15) Uani 1 1 d . U . . .
H12A H -0.7400 0.1595 0.2184 0.076 Uiso 1 1 calc GR . . . .
N1A N 0.3662(8) 0.0334(4) 0.7461(3) 0.0433(16) Uani 1 1 d . U . . .
N2A N -0.4110(8) 0.1327(4) 0.2787(3) 0.0448(16) Uani 1 1 d . U . . .
C1A C -0.0395(10) 0.3826(5) 0.5832(4) 0.049(2) Uani 1 1 d . U . . .
H1A H -0.0118 0.4003 0.6147 0.059 Uiso 1 1 calc R . . . .
C1AA C 0.2665(12) 0.4304(6) 0.6291(5) 0.0636(18) Uani 1 1 d . U . . .
H1AA H 0.2973 0.3985 0.6070 0.095 Uiso 1 1 calc GR . . . .
H1AB H 0.2393 0.4106 0.6600 0.095 Uiso 1 1 calc GR . . . .
H1AC H 0.3243 0.4609 0.6391 0.095 Uiso 1 1 calc GR . . . .
C1BA C -0.0264(14) 0.3015(6) 0.6701(5) 0.068(2) Uani 1 1 d . U . . .
H1BD H 0.0498 0.3167 0.6682 0.103 Uiso 1 1 calc GR . . . .
H1BE H -0.0282 0.2675 0.6953 0.103 Uiso 1 1 calc GR . . . .
H1BF H -0.0741 0.3358 0.6806 0.103 Uiso 1 1 calc GR . . . .
C2A C -0.1063(9) 0.2927(4) 0.5355(4) 0.0376(17) Uani 1 1 d . U . . .
C3A C -0.1346(9) 0.2241(5) 0.5303(4) 0.0382(17) Uani 1 1 d . U . . .
H3AA H -0.1986 0.2187 0.5056 0.046 Uiso 1 1 calc R . . . .
H3AB H -0.1553 0.2074 0.5640 0.046 Uiso 1 1 calc R . . . .
C5A C -0.0476(9) 0.4198(4) 0.5388(4) 0.0374(17) Uani 1 1 d . U . . .
C6A C -0.0717(10) 0.3198(5) 0.5818(4) 0.044(2) Uani 1 1 d . U . . .
C7A C -0.1167(8) 0.3306(4) 0.4910(4) 0.0347(16) Uani 1 1 d . U . . .
H7A H -0.1441 0.3130 0.4594 0.042 Uiso 1 1 calc R . . . .
C8A C -0.0866(8) 0.3943(4) 0.4932(4) 0.0349(16) Uani 1 1 d . U . . .
C9A C -0.1312(9) 0.4066(5) 0.4019(4) 0.0403(14) Uani 1 1 d . U . . .
H9AA H -0.1349 0.4398 0.3759 0.060 Uiso 1 1 calc GR . . . .
H9AB H -0.2046 0.3877 0.4043 0.060 Uiso 1 1 calc GR . . . .
H9AC H -0.0783 0.3746 0.3920 0.060 Uiso 1 1 calc GR . . . .
C10A C -0.0119(10) 0.4890(5) 0.5418(4) 0.0463(18) Uani 1 1 d . U . . .
H10D H -0.0655 0.5145 0.5208 0.056 Uiso 1 1 calc R . . . .
H10E H -0.0142 0.5034 0.5778 0.056 Uiso 1 1 calc R . . . .
C11A C 0.1003(10) 0.4997(4) 0.5236(4) 0.0439(18) Uani 1 1 d . U . . .
C12A C 0.1918(11) 0.4880(5) 0.5556(5) 0.051(2) Uani 1 1 d . U . . .
C14A C 0.2979(11) 0.4970(5) 0.5365(6) 0.061(2) Uani 1 1 d . U . . .
H14A H 0.3612 0.4839 0.5567 0.073 Uiso 1 1 calc R . . . .
C15A C 0.2237(10) 0.5377(5) 0.4590(5) 0.052(2) Uani 1 1 d . U . . .
C16A C 0.1175(10) 0.5254(5) 0.4747(5) 0.0481(19) Uani 1 1 d . U . . .
H16A H 0.0554 0.5345 0.4521 0.058 Uiso 1 1 calc R . . . .
C17A C 0.3122(9) 0.5246(4) 0.4889(5) 0.0475(17) Uani 1 1 d . U . . .
C18A C 0.1501(12) 0.5749(6) 0.3780(5) 0.0641(18) Uani 1 1 d . U . . .
H18D H 0.1728 0.5714 0.3426 0.096 Uiso 1 1 calc R . . . .
H18E H 0.1214 0.6171 0.3838 0.096 Uiso 1 1 calc R . . . .
H18F H 0.0922 0.5441 0.3840 0.096 Uiso 1 1 calc R . . . .
C19A C 0.4280(11) 0.5356(6) 0.4703(6) 0.065(2) Uani 1 1 d . U . . .
H19C H 0.4238 0.5634 0.4399 0.078 Uiso 1 1 calc R . . . .
H19D H 0.4740 0.5565 0.4977 0.078 Uiso 1 1 calc R . . . .
C20A C 0.4817(9) 0.4739(5) 0.4563(5) 0.0508(18) Uani 1 1 d . U . . .
C21A C 0.5490(9) 0.4414(5) 0.4897(5) 0.0476(19) Uani 1 1 d . U . . .
C22A C 0.5916(9) 0.3829(5) 0.4761(4) 0.0425(18) Uani 1 1 d . U . . .
H22A H 0.6393 0.3607 0.4998 0.051 Uiso 1 1 calc R . . . .
C23A C 0.5634(8) 0.3569(5) 0.4270(4) 0.0399(17) Uani 1 1 d . U . . .
C24A C 0.4958(9) 0.3904(5) 0.3932(4) 0.0442(18) Uani 1 1 d . U . . .
C25A C 0.4556(10) 0.4499(5) 0.4078(5) 0.051(2) Uani 1 1 d . U . . .
H25A H 0.4103 0.4734 0.3841 0.061 Uiso 1 1 calc R . . . .
C26A C 0.6453(12) 0.4336(7) 0.5714(6) 0.069(2) Uani 1 1 d . U . . .
H26D H 0.7214 0.4368 0.5602 0.104 Uiso 1 1 calc GR . . . .
H26E H 0.6227 0.3896 0.5715 0.104 Uiso 1 1 calc GR . . . .
H26F H 0.6416 0.4510 0.6060 0.104 Uiso 1 1 calc GR . . . .
C27A C 0.3859(11) 0.3931(6) 0.3137(4) 0.0545(16) Uani 1 1 d . U . . .
H27D H 0.3655 0.3655 0.2848 0.082 Uiso 1 1 calc GR . . . .
H27E H 0.4140 0.4327 0.3007 0.082 Uiso 1 1 calc GR . . . .
H27F H 0.3206 0.4012 0.3336 0.082 Uiso 1 1 calc GR . . . .
C28A C 0.6004(9) 0.2929(5) 0.4148(4) 0.0381(16) Uani 1 1 d . U . . .
H28C H 0.6706 0.2840 0.4345 0.046 Uiso 1 1 calc R . . . .
H28D H 0.6148 0.2905 0.3777 0.046 Uiso 1 1 calc R . . . .
C29A C 0.5138(8) 0.2430(4) 0.4275(4) 0.0365(16) Uani 1 1 d . U . . .
C30A C 0.5087(8) 0.2189(4) 0.4769(4) 0.0347(16) Uani 1 1 d . U . . .
C31A C 0.4319(8) 0.1739(4) 0.4881(4) 0.0357(17) Uani 1 1 d . U . . .
H31A H 0.4322 0.1572 0.5219 0.043 Uiso 1 1 calc R . . . .
C32A C 0.3534(8) 0.1522(4) 0.4510(4) 0.0332(15) Uani 1 1 d . U . . .
C33A C 0.3569(8) 0.1776(4) 0.4025(3) 0.0343(16) Uani 1 1 d . U . . .
C34A C 0.4347(9) 0.2234(5) 0.3915(4) 0.0392(18) Uani 1 1 d . U . . .
H34A H 0.4328 0.2414 0.3581 0.047 Uiso 1 1 calc R . . . .
C35A C 0.5828(9) 0.2229(5) 0.5644(4) 0.0463(15) Uani 1 1 d . U . . .
H35D H 0.5841 0.1771 0.5662 0.069 Uiso 1 1 calc GR . . . .
H35E H 0.5138 0.2384 0.5780 0.069 Uiso 1 1 calc GR . . . .
H35F H 0.6461 0.2398 0.5849 0.069 Uiso 1 1 calc GR . . . .
C36A C 0.2186(10) 0.2067(5) 0.3386(4) 0.0464(15) Uani 1 1 d . U . . .
H36D H 0.1643 0.1890 0.3135 0.070 Uiso 1 1 calc GR . . . .
H36E H 0.2713 0.2327 0.3208 0.070 Uiso 1 1 calc GR . . . .
H36F H 0.1804 0.2323 0.3634 0.070 Uiso 1 1 calc GR . . . .
C37A C 0.2680(8) 0.1036(4) 0.4638(4) 0.0341(15) Uani 1 1 d . U . . .
H37C H 0.2495 0.0782 0.4329 0.041 Uiso 1 1 calc R . . . .
H37D H 0.3002 0.0754 0.4907 0.041 Uiso 1 1 calc R . . . .
C38A C 0.1652(8) 0.1317(4) 0.4822(3) 0.0293(14) Uani 1 1 d . U . . .
C39A C 0.1478(8) 0.1458(4) 0.5347(4) 0.0321(15) Uani 1 1 d . U . . .
C40A C 0.0502(8) 0.1751(4) 0.5478(4) 0.0355(16) Uani 1 1 d . U . . .
H40A H 0.0416 0.1865 0.5826 0.043 Uiso 1 1 calc R . . . .
C41A C -0.0349(8) 0.1881(4) 0.5117(4) 0.0360(16) Uani 1 1 d . U . . .
C42A C -0.0213(8) 0.1721(4) 0.4607(4) 0.0331(16) Uani 1 1 d . U . . .
C43A C 0.0770(8) 0.1454(4) 0.4473(4) 0.0357(16) Uani 1 1 d . U . . .
H43A H 0.0854 0.1357 0.4121 0.043 Uiso 1 1 calc R . . . .
C44A C 0.2289(8) 0.1276(4) 0.5779(3) 0.0329(16) Uani 1 1 d . U . . .
C45A C 0.2545(8) 0.0651(4) 0.5878(4) 0.0323(17) Uani 1 1 d . U . . .
H45A H 0.2308 0.0340 0.5636 0.039 Uiso 1 1 calc R . . . .
C46A C 0.3130(9) 0.0476(5) 0.6315(4) 0.041(2) Uani 1 1 d . U . . .
H46A H 0.3250 0.0045 0.6386 0.049 Uiso 1 1 calc R . . . .
C47A C 0.3549(9) 0.0921(5) 0.6653(4) 0.043(2) Uani 1 1 d . U . . .
C48A C 0.3365(9) 0.1544(5) 0.6542(4) 0.044(2) Uani 1 1 d . U . . .
H48A H 0.3673 0.1855 0.6766 0.052 Uiso 1 1 calc R . . . .
C49A C 0.2744(9) 0.1722(4) 0.6110(4) 0.041(2) Uani 1 1 d . U . . .
H49A H 0.2626 0.2153 0.6040 0.049 Uiso 1 1 calc R . . . .
C50A C 0.4160(10) 0.0761(6) 0.7153(5) 0.0535(16) Uani 1 1 d . U . . .
C51A C 0.2507(10) 0.0127(6) 0.7435(5) 0.053(2) Uani 1 1 d . U . . .
H51C H 0.2447 -0.0306 0.7303 0.064 Uiso 1 1 calc R . . . .
H51D H 0.2049 0.0404 0.7206 0.064 Uiso 1 1 calc R . . . .
C52A C 0.2134(10) 0.0160(6) 0.7975(5) 0.057(3) Uani 1 1 d . U . . .
H52C H 0.1511 -0.0129 0.8028 0.068 Uiso 1 1 calc R . . . .
H52D H 0.1915 0.0591 0.8067 0.068 Uiso 1 1 calc R . . . .
C53A C 0.3193(10) -0.0047(6) 0.8282(4) 0.052(2) Uani 1 1 d . U . . .
H53C H 0.3202 0.0120 0.8637 0.062 Uiso 1 1 calc R . . . .
H53D H 0.3238 -0.0508 0.8298 0.062 Uiso 1 1 calc R . . . .
C54A C 0.4142(9) 0.0216(6) 0.7997(4) 0.0452(19) Uani 1 1 d . U . . .
H54A H 0.4393 0.0620 0.8158 0.054 Uiso 1 1 calc R . . . .
C55A C 0.5117(9) -0.0252(6) 0.8004(5) 0.0577(17) Uani 1 1 d . U . . .
H55C H 0.5309 -0.0377 0.8363 0.069 Uiso 1 1 calc R . . . .
H55D H 0.4882 -0.0633 0.7811 0.069 Uiso 1 1 calc R . . . .
C56A C -0.1103(8) 0.1785(4) 0.4201(4) 0.0344(17) Uani 1 1 d . U . . .
C57A C -0.2140(8) 0.1493(4) 0.4231(4) 0.0327(16) Uani 1 1 d . U . . .
H57A H -0.2310 0.1283 0.4539 0.039 Uiso 1 1 calc R . . . .
C58A C -0.2905(8) 0.1504(4) 0.3830(3) 0.0333(16) Uani 1 1 d . U . . .
H58A H -0.3589 0.1294 0.3865 0.040 Uiso 1 1 calc R . . . .
C59A C -0.2719(8) 0.1814(4) 0.3368(4) 0.0373(18) Uani 1 1 d . U . . .
C60A C -0.1692(8) 0.2118(5) 0.3346(4) 0.0400(18) Uani 1 1 d . U . . .
H60A H -0.1535 0.2338 0.3041 0.048 Uiso 1 1 calc R . . . .
C61A C -0.0909(9) 0.2113(5) 0.3743(4) 0.0396(19) Uani 1 1 d . U . . .
H61A H -0.0230 0.2330 0.3710 0.048 Uiso 1 1 calc R . . . .
C62A C -0.3517(10) 0.1849(6) 0.2938(4) 0.0505(16) Uani 1 1 d . U . . .
C63A C -0.3764(13) 0.0696(6) 0.2946(5) 0.068(3) Uani 1 1 d . U . . .
H63C H -0.4221 0.0527 0.3219 0.081 Uiso 1 1 calc R . . . .
H63D H -0.2971 0.0678 0.3059 0.081 Uiso 1 1 calc R . . . .
C64A C -0.3997(16) 0.0372(7) 0.2433(6) 0.088(4) Uani 1 1 d . U . . .
H64C H -0.3385 0.0448 0.2202 0.106 Uiso 1 1 calc R . . . .
H64D H -0.4070 -0.0085 0.2484 0.106 Uiso 1 1 calc R . . . .
C65A C -0.5059(15) 0.0637(7) 0.2204(6) 0.082(4) Uani 1 1 d . U . . .
H65C H -0.5712 0.0453 0.2362 0.099 Uiso 1 1 calc R . . . .
H65D H -0.5125 0.0575 0.1827 0.099 Uiso 1 1 calc R . . . .
C66A C -0.4919(10) 0.1319(6) 0.2342(4) 0.052(2) Uani 1 1 d . U . . .
H66A H -0.4603 0.1547 0.2048 0.063 Uiso 1 1 calc R . . . .
C67A C -0.5965(9) 0.1636(5) 0.2488(4) 0.0497(16) Uani 1 1 d . U . . .
H67C H -0.6258 0.1425 0.2791 0.060 Uiso 1 1 calc R . . . .
H67D H -0.5807 0.2077 0.2580 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1668(3) 0.36042(18) 0.41455(14) 0.0755(9) Uani 1 1 d . U . . .
Cl2 Cl 0.2011(4) 0.30945(19) 0.51548(18) 0.0912(12) Uani 1 1 d . U . . .
C68 C 0.2641(12) 0.3430(9) 0.4646(5) 0.083(5) Uani 1 1 d . U . . .
H68A H 0.3204 0.3139 0.4519 0.099 Uiso 1 1 calc R . . . .
H68B H 0.3023 0.3818 0.4761 0.099 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1B 1.397(15) . ?
O1 C6 1.405(13) . ?
O2 C8 1.370(12) . ?
O2 C9 1.379(13) . ?
O3 C4 1.400(17) . ?
O3 C12 1.375(15) . ?
O4 C15 1.379(16) . ?
O4 C18 1.361(19) . ?
O5 C21 1.367(17) . ?
O5 C26 1.48(2) . ?
O6 C24 1.418(17) . ?
O6 C27 1.37(2) . ?
O7 C30 1.344(13) . ?
O7 C35 1.395(15) . ?
O8 C33 1.392(13) . ?
O8 C36 1.384(13) . ?
O9 C50 1.27(2) . ?
O10 H10 0.8400 . ?
O10 C55 1.433(11) . ?
O11 C62 1.261(12) . ?
O12 H12 0.8400 . ?
O12 C67 1.436(10) . ?
N1 C50 1.38(2) . ?
N1 C51 1.45(2) . ?
N1 C54 1.485(19) . ?
N2 C62 1.367(14) . ?
N2 C63 1.468(14) . ?
N2 C66 1.495(14) . ?
C1 H1 0.9500 . ?
C1 C5 1.424(15) . ?
C1 C6 1.392(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2 C3 1.541(14) . ?
C2 C6 1.356(15) . ?
C2 C7 1.362(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C41 1.536(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.399(15) . ?
C5 C10 1.458(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(17) . ?
C11 C12 1.438(18) . ?
C11 C16 1.441(16) . ?
C12 C14 1.417(18) . ?
C14 H14 0.9500 . ?
C14 C17 1.330(19) . ?
C15 C16 1.372(18) . ?
C15 C17 1.42(2) . ?
C16 H16 0.9500 . ?
C17 C19 1.514(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.549(18) . ?
C20 C21 1.34(2) . ?
C20 C25 1.39(2) . ?
C21 C22 1.404(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.442(19) . ?
C23 C24 1.36(2) . ?
C23 C28 1.512(15) . ?
C24 C25 1.379(18) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.489(15) . ?
C29 C30 1.414(16) . ?
C29 C34 1.371(15) . ?
C30 C31 1.439(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(14) . ?
C32 C33 1.353(14) . ?
C32 C37 1.531(13) . ?
C33 C34 1.423(14) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.485(13) . ?
C38 C39 1.427(14) . ?
C38 C43 1.367(14) . ?
C39 C40 1.380(14) . ?
C39 C44 1.470(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.419(15) . ?
C41 C42 1.392(14) . ?
C42 C43 1.420(13) . ?
C42 C56 1.481(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(14) . ?
C44 C49 1.387(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.422(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.406(17) . ?
C47 C48 1.36(2) . ?
C47 C50 1.523(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.428(18) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.58(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.33(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.71(3) . ?
C54 H54 1.0000 . ?
C54 C55 1.38(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.442(14) . ?
C56 C61 1.411(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.340(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.432(13) . ?
C59 C60 1.407(14) . ?
C59 C62 1.463(15) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(15) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.552(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.476(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.588(16) . ?
C66 H66 1.0000 . ?
C66 C67 1.513(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O1A C1BA 1.361(15) . ?
O1A C6A 1.373(13) . ?
O2A C8A 1.367(12) . ?
O2A C9A 1.458(12) . ?
O3A C1AA 1.432(15) . ?
O3A C12A 1.349(15) . ?
O4A C15A 1.391(15) . ?
O4A C18A 1.367(17) . ?
O5A C21A 1.374(15) . ?
O5A C26A 1.413(18) . ?
O6A C24A 1.358(14) . ?
O6A C27A 1.465(15) . ?
O7A C30A 1.396(12) . ?
O7A C35A 1.434(13) . ?
O8A C33A 1.405(12) . ?
O8A C36A 1.446(13) . ?
O9A C50A 1.241(14) . ?
O10A H10C 0.8400 . ?
O10A C55A 1.428(10) . ?
O11A C62A 1.232(14) . ?
O12A H12A 0.8400 . ?
O12A C67A 1.418(9) . ?
N1A C50A 1.374(15) . ?
N1A C51A 1.463(15) . ?
N1A C54A 1.508(13) . ?
N2A C62A 1.373(15) . ?
N2A C63A 1.467(15) . ?
N2A C66A 1.480(14) . ?
C1A H1A 0.9500 . ?
C1A C5A 1.404(15) . ?
C1A C6A 1.396(15) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1BA H1BD 0.9800 . ?
C1BA H1BE 0.9800 . ?
C1BA H1BF 0.9800 . ?
C2A C3A 1.510(14) . ?
C2A C6A 1.385(15) . ?
C2A C7A 1.414(14) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C41A 1.529(14) . ?
C5A C8A 1.369(14) . ?
C5A C10A 1.544(14) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.410(14) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9900 . ?
C10A H10E 0.9900 . ?
C10A C11A 1.476(17) . ?
C11A C12A 1.374(17) . ?
C11A C16A 1.413(17) . ?
C12A C14A 1.412(19) . ?
C14A H14A 0.9500 . ?
C14A C17A 1.394(18) . ?
C15A C16A 1.392(18) . ?
C15A C17A 1.322(17) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.522(18) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.522(17) . ?
C20A C21A 1.355(17) . ?
C20A C25A 1.385(18) . ?
C21A C22A 1.406(16) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.422(15) . ?
C23A C24A 1.373(15) . ?
C23A C28A 1.479(14) . ?
C24A C25A 1.421(16) . ?
C25A H25A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.543(14) . ?
C29A C30A 1.389(14) . ?
C29A C34A 1.373(14) . ?
C30A C31A 1.379(14) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.401(13) . ?
C32A C33A 1.378(14) . ?
C32A C37A 1.514(14) . ?
C33A C34A 1.397(15) . ?
C34A H34A 0.9500 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.481(14) . ?
C38A C39A 1.425(13) . ?
C38A C43A 1.398(13) . ?
C39A C40A 1.394(14) . ?
C39A C44A 1.507(13) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.388(14) . ?
C41A C42A 1.389(14) . ?
C42A C43A 1.379(14) . ?
C42A C56A 1.478(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.394(13) . ?
C44A C49A 1.382(13) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.362(14) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.377(14) . ?
C47A C48A 1.381(15) . ?
C47A C50A 1.505(15) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.374(15) . ?
C49A H49A 0.9500 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.499(17) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.541(17) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.506(17) . ?
C54A H54A 1.0000 . ?
C54A C55A 1.547(15) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.406(14) . ?
C56A C61A 1.415(14) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.361(13) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.401(13) . ?
C59A C60A 1.406(15) . ?
C59A C62A 1.444(15) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.366(15) . ?
C61A H61A 0.9500 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.519(18) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.50(2) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.509(19) . ?
C66A H66A 1.0000 . ?
C66A C67A 1.499(16) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
Cl1 C68 1.753(16) . ?
Cl2 C68 1.718(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
C1B O1 C6 117.3(9) . . ?
C8 O2 C9 119.0(8) . . ?
C12 O3 C4 115.2(10) . . ?
C18 O4 C15 120.4(11) . . ?
C21 O5 C26 116.7(10) . . ?
C27 O6 C24 117.1(11) . . ?
C30 O7 C35 118.2(9) . . ?
C36 O8 C33 116.3(8) . . ?
C55 O10 H10 109.5 . . ?
C67 O12 H12 109.5 . . ?
C50 N1 C51 124.1(12) . . ?
C50 N1 C54 119.9(15) . . ?
C51 N1 C54 114.1(15) . . ?
C62 N2 C63 126.9(9) . . ?
C62 N2 C66 118.3(9) . . ?
C63 N2 C66 112.8(8) . . ?
C5 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C5 120.1(10) . . ?
O1 C1B H1BA 109.5 . . ?
O1 C1B H1BB 109.5 . . ?
O1 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C6 C2 C3 122.8(9) . . ?
C6 C2 C7 118.8(9) . . ?
C7 C2 C3 118.3(9) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C41 C3 C2 109.8(8) . . ?
C41 C3 H3A 109.7 . . ?
C41 C3 H3B 109.7 . . ?
O3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
O3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 C10 121.9(10) . . ?
C8 C5 C1 117.2(9) . . ?
C8 C5 C10 120.8(9) . . ?
C1 C6 O1 119.4(10) . . ?
C2 C6 O1 118.3(9) . . ?
C2 C6 C1 122.3(10) . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C8 121.7(10) . . ?
C8 C7 H7 119.1 . . ?
O2 C8 C5 116.2(9) . . ?
O2 C8 C7 123.9(9) . . ?
C5 C8 C7 119.8(9) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
C5 C10 C11 112.2(8) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C12 C11 C10 122.7(10) . . ?
C12 C11 C16 115.5(11) . . ?
C16 C11 C10 121.8(11) . . ?
O3 C12 C11 112.6(10) . . ?
O3 C12 C14 126.6(11) . . ?
C14 C12 C11 120.8(11) . . ?
C12 C14 H14 119.6 . . ?
C17 C14 C12 120.7(13) . . ?
C17 C14 H14 119.6 . . ?
O4 C15 C17 120.0(12) . . ?
C16 C15 O4 121.0(13) . . ?
C16 C15 C17 119.0(12) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.3(12) . . ?
C15 C16 H16 118.8 . . ?
C14 C17 C15 121.5(12) . . ?
C14 C17 C19 118.9(14) . . ?
C15 C17 C19 119.6(13) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 C20 110.8(10) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C21 C20 C19 122.1(14) . . ?
C21 C20 C25 121.2(12) . . ?
C25 C20 C19 116.7(15) . . ?
O5 C21 C22 123.5(15) . . ?
C20 C21 O5 115.1(11) . . ?
C20 C21 C22 121.4(14) . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.4(14) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C28 117.8(13) . . ?
C24 C23 C22 118.9(11) . . ?
C24 C23 C28 122.8(12) . . ?
C23 C24 O6 114.0(11) . . ?
C23 C24 C25 122.1(14) . . ?
C25 C24 O6 123.4(15) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 C20 118.7(15) . . ?
C24 C25 H25 120.7 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.3 . . ?
C23 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C23 111.5(8) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C30 C29 C28 119.8(10) . . ?
C34 C29 C28 121.6(10) . . ?
C34 C29 C30 118.5(9) . . ?
O7 C30 C29 117.4(9) . . ?
O7 C30 C31 123.6(10) . . ?
C29 C30 C31 119.0(9) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(9) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C37 117.9(9) . . ?
C33 C32 C31 118.9(9) . . ?
C33 C32 C37 123.1(9) . . ?
O8 C33 C34 119.2(9) . . ?
C32 C33 O8 119.7(9) . . ?
C32 C33 C34 120.9(10) . . ?
C29 C34 C33 121.7(10) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 108.9 . . ?
C32 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C32 113.5(7) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C39 C38 C37 122.0(9) . . ?
C43 C38 C37 119.2(9) . . ?
C43 C38 C39 118.8(9) . . ?
C38 C39 C44 124.5(9) . . ?
C40 C39 C38 117.8(9) . . ?
C40 C39 C44 117.6(9) . . ?
C39 C40 H40 118.3 . . ?
C39 C40 C41 123.4(9) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C3 119.9(8) . . ?
C42 C41 C3 121.7(9) . . ?
C42 C41 C40 118.2(9) . . ?
C41 C42 C43 117.7(9) . . ?
C41 C42 C56 125.7(9) . . ?
C43 C42 C56 116.3(9) . . ?
C38 C43 C42 123.5(9) . . ?
C38 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C45 C44 C39 120.8(9) . . ?
C49 C44 C39 119.6(10) . . ?
C49 C44 C45 119.5(10) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.5(10) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 121.5 . . ?
C47 C46 C45 117.0(11) . . ?
C47 C46 H46 121.5 . . ?
C46 C47 C50 119.7(13) . . ?
C48 C47 C46 122.7(11) . . ?
C48 C47 C50 117.4(13) . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(10) . . ?
C49 C48 H48 120.4 . . ?
C44 C49 C48 120.1(11) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
O9 C50 N1 124.3(14) . . ?
O9 C50 C47 115.3(16) . . ?
N1 C50 C47 120.0(13) . . ?
N1 C51 H51A 111.4 . . ?
N1 C51 H51B 111.4 . . ?
N1 C51 C52 101.8(13) . . ?
H51A C51 H51B 109.3 . . ?
C52 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 104(2) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C52 C53 C54 109.0(15) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
N1 C54 C53 96.0(15) . . ?
N1 C54 H54 112.0 . . ?
C53 C54 H54 112.0 . . ?
C55 C54 N1 120.9(18) . . ?
C55 C54 C53 102.3(18) . . ?
C55 C54 H54 112.0 . . ?
O10 C55 H55A 112.3 . . ?
O10 C55 H55B 112.3 . . ?
C54 C55 O10 97.2(19) . . ?
C54 C55 H55A 112.3 . . ?
C54 C55 H55B 112.3 . . ?
H55A C55 H55B 109.9 . . ?
C57 C56 C42 121.0(8) . . ?
C61 C56 C42 122.2(9) . . ?
C61 C56 C57 116.8(9) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.1(9) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.6(9) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C62 125.0(9) . . ?
C60 C59 C58 118.0(9) . . ?
C60 C59 C62 116.8(9) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(9) . . ?
C61 C60 H60 119.9 . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.1(9) . . ?
C60 C61 H61 118.9 . . ?
O11 C62 N2 120.2(9) . . ?
O11 C62 C59 120.2(9) . . ?
N2 C62 C59 119.6(9) . . ?
N2 C63 H63A 111.3 . . ?
N2 C63 H63B 111.3 . . ?
N2 C63 C64 102.4(9) . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
C63 C64 H64A 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C65 C64 C63 105.4(10) . . ?
C65 C64 H64A 110.7 . . ?
C65 C64 H64B 110.7 . . ?
C64 C65 H65A 110.5 . . ?
C64 C65 H65B 110.5 . . ?
C64 C65 C66 106.1(9) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
N2 C66 C65 102.2(9) . . ?
N2 C66 H66 111.3 . . ?
N2 C66 C67 111.2(9) . . ?
C65 C66 H66 111.3 . . ?
C67 C66 C65 109.2(9) . . ?
C67 C66 H66 111.3 . . ?
O12 C67 C66 112.9(10) . . ?
O12 C67 H67A 109.0 . . ?
O12 C67 H67B 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C1BA O1A C6A 120.2(9) . . ?
C8A O2A C9A 118.5(7) . . ?
C12A O3A C1AA 120.5(11) . . ?
C18A O4A C15A 119.8(10) . . ?
C21A O5A C26A 117.3(10) . . ?
C24A O6A C27A 116.7(9) . . ?
C30A O7A C35A 116.8(8) . . ?
C33A O8A C36A 113.4(7) . . ?
C55A O10A H10C 109.5 . . ?
C67A O12A H12A 109.5 . . ?
C50A N1A C51A 128.3(9) . . ?
C50A N1A C54A 119.4(9) . . ?
C51A N1A C54A 108.3(8) . . ?
C62A N2A C63A 121.9(9) . . ?
C62A N2A C66A 123.4(9) . . ?
C63A N2A C66A 112.2(9) . . ?
C5A C1A H1A 119.5 . . ?
C6A C1A H1A 119.5 . . ?
C6A C1A C5A 121.0(10) . . ?
O3A C1AA H1AA 109.5 . . ?
O3A C1AA H1AB 109.5 . . ?
O3A C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
O1A C1BA H1BD 109.5 . . ?
O1A C1BA H1BE 109.5 . . ?
O1A C1BA H1BF 109.5 . . ?
H1BD C1BA H1BE 109.5 . . ?
H1BD C1BA H1BF 109.5 . . ?
H1BE C1BA H1BF 109.5 . . ?
C6A C2A C3A 122.8(8) . . ?
C6A C2A C7A 118.9(9) . . ?
C7A C2A C3A 118.3(9) . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
C2A C3A C41A 109.8(8) . . ?
H3AA C3A H3AB 108.2 . . ?
C41A C3A H3AA 109.7 . . ?
C41A C3A H3AB 109.7 . . ?
C1A C5A C10A 119.6(9) . . ?
C8A C5A C1A 119.7(9) . . ?
C8A C5A C10A 120.7(9) . . ?
O1A C6A C1A 124.5(10) . . ?
O1A C6A C2A 115.5(9) . . ?
C2A C6A C1A 119.8(9) . . ?
C2A C7A H7A 119.7 . . ?
C8A C7A C2A 120.6(9) . . ?
C8A C7A H7A 119.7 . . ?
O2A C8A C5A 117.2(8) . . ?
O2A C8A C7A 123.0(9) . . ?
C5A C8A C7A 119.8(9) . . ?
O2A C9A H9AA 109.5 . . ?
O2A C9A H9AB 109.5 . . ?
O2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.0 . . ?
C5A C10A H10E 109.0 . . ?
H10D C10A H10E 107.8 . . ?
C11A C10A C5A 113.0(9) . . ?
C11A C10A H10D 109.0 . . ?
C11A C10A H10E 109.0 . . ?
C12A C11A C10A 120.2(10) . . ?
C12A C11A C16A 117.9(11) . . ?
C16A C11A C10A 121.8(10) . . ?
O3A C12A C11A 118.6(11) . . ?
O3A C12A C14A 122.2(12) . . ?
C11A C12A C14A 118.8(11) . . ?
C12A C14A H14A 119.2 . . ?
C17A C14A C12A 121.7(12) . . ?
C17A C14A H14A 119.2 . . ?
O4A C15A C16A 120.6(11) . . ?
C17A C15A O4A 118.1(11) . . ?
C17A C15A C16A 121.3(12) . . ?
C11A C16A H16A 119.4 . . ?
C15A C16A C11A 121.1(11) . . ?
C15A C16A H16A 119.4 . . ?
C14A C17A C19A 120.3(12) . . ?
C15A C17A C14A 118.8(11) . . ?
C15A C17A C19A 120.8(12) . . ?
O4A C18A H18D 109.5 . . ?
O4A C18A H18E 109.5 . . ?
O4A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19C 109.5 . . ?
C17A C19A H19D 109.5 . . ?
H19C C19A H19D 108.1 . . ?
C20A C19A C17A 110.7(9) . . ?
C20A C19A H19C 109.5 . . ?
C20A C19A H19D 109.5 . . ?
C21A C20A C19A 122.7(12) . . ?
C21A C20A C25A 119.9(11) . . ?
C25A C20A C19A 117.4(11) . . ?
O5A C21A C22A 121.5(11) . . ?
C20A C21A O5A 117.8(11) . . ?
C20A C21A C22A 120.7(11) . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0(10) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C28A 119.6(9) . . ?
C24A C23A C22A 118.9(10) . . ?
C24A C23A C28A 121.4(10) . . ?
O6A C24A C23A 116.2(10) . . ?
O6A C24A C25A 124.2(10) . . ?
C23A C24A C25A 119.7(11) . . ?
C20A C25A C24A 120.8(11) . . ?
C20A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
O5A C26A H26D 109.5 . . ?
O5A C26A H26E 109.5 . . ?
O5A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O6A C27A H27D 109.5 . . ?
O6A C27A H27E 109.5 . . ?
O6A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C23A C28A H28C 109.1 . . ?
C23A C28A H28D 109.1 . . ?
C23A C28A C29A 112.3(8) . . ?
H28C C28A H28D 107.9 . . ?
C29A C28A H28C 109.1 . . ?
C29A C28A H28D 109.1 . . ?
C30A C29A C28A 121.2(8) . . ?
C34A C29A C28A 121.4(9) . . ?
C34A C29A C30A 117.3(9) . . ?
C29A C30A O7A 114.3(8) . . ?
C31A C30A O7A 124.6(9) . . ?
C31A C30A C29A 121.1(9) . . ?
C30A C31A H31A 119.2 . . ?
C30A C31A C32A 121.7(9) . . ?
C32A C31A H31A 119.2 . . ?
C31A C32A C37A 121.4(8) . . ?
C33A C32A C31A 116.9(9) . . ?
C33A C32A C37A 121.7(8) . . ?
C32A C33A O8A 117.1(8) . . ?
C32A C33A C34A 121.0(9) . . ?
C34A C33A O8A 121.9(9) . . ?
C29A C34A C33A 121.9(9) . . ?
C29A C34A H34A 119.1 . . ?
C33A C34A H34A 119.1 . . ?
O7A C35A H35D 109.5 . . ?
O7A C35A H35E 109.5 . . ?
O7A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O8A C36A H36D 109.5 . . ?
O8A C36A H36E 109.5 . . ?
O8A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C32A C37A H37C 109.1 . . ?
C32A C37A H37D 109.1 . . ?
H37C C37A H37D 107.8 . . ?
C38A C37A C32A 112.7(7) . . ?
C38A C37A H37C 109.1 . . ?
C38A C37A H37D 109.1 . . ?
C39A C38A C37A 124.2(8) . . ?
C43A C38A C37A 120.0(8) . . ?
C43A C38A C39A 115.8(9) . . ?
C38A C39A C44A 122.7(8) . . ?
C40A C39A C38A 119.8(8) . . ?
C40A C39A C44A 117.4(8) . . ?
C39A C40A H40A 118.9 . . ?
C41A C40A C39A 122.2(9) . . ?
C41A C40A H40A 118.9 . . ?
C40A C41A C3A 117.1(9) . . ?
C40A C41A C42A 118.7(9) . . ?
C42A C41A C3A 124.0(8) . . ?
C41A C42A C56A 123.0(9) . . ?
C43A C42A C41A 119.2(9) . . ?
C43A C42A C56A 117.7(9) . . ?
C38A C43A H43A 117.9 . . ?
C42A C43A C38A 124.2(9) . . ?
C42A C43A H43A 117.9 . . ?
C45A C44A C39A 121.1(8) . . ?
C49A C44A C39A 120.8(9) . . ?
C49A C44A C45A 117.9(9) . . ?
C44A C45A H45A 119.3 . . ?
C46A C45A C44A 121.3(8) . . ?
C46A C45A H45A 119.3 . . ?
C45A C46A H46A 119.9 . . ?
C45A C46A C47A 120.3(9) . . ?
C47A C46A H46A 119.9 . . ?
C46A C47A C48A 118.8(9) . . ?
C46A C47A C50A 123.2(9) . . ?
C48A C47A C50A 117.9(9) . . ?
C47A C48A H48A 119.5 . . ?
C49A C48A C47A 121.0(9) . . ?
C49A C48A H48A 119.5 . . ?
C44A C49A H49A 119.9 . . ?
C48A C49A C44A 120.3(9) . . ?
C48A C49A H49A 119.9 . . ?
O9A C50A N1A 121.7(10) . . ?
O9A C50A C47A 121.8(10) . . ?
N1A C50A C47A 116.4(9) . . ?
N1A C51A H51C 110.6 . . ?
N1A C51A H51D 110.6 . . ?
N1A C51A C52A 105.9(9) . . ?
H51C C51A H51D 108.7 . . ?
C52A C51A H51C 110.6 . . ?
C52A C51A H51D 110.6 . . ?
C51A C52A H52C 111.5 . . ?
C51A C52A H52D 111.5 . . ?
C51A C52A C53A 101.1(10) . . ?
H52C C52A H52D 109.4 . . ?
C53A C52A H52C 111.5 . . ?
C53A C52A H52D 111.5 . . ?
C52A C53A H53C 110.6 . . ?
C52A C53A H53D 110.6 . . ?
H53C C53A H53D 108.7 . . ?
C54A C53A C52A 105.7(9) . . ?
C54A C53A H53C 110.6 . . ?
C54A C53A H53D 110.6 . . ?
N1A C54A H54A 109.8 . . ?
N1A C54A C55A 112.1(9) . . ?
C53A C54A N1A 104.6(8) . . ?
C53A C54A H54A 109.8 . . ?
C53A C54A C55A 110.6(9) . . ?
C55A C54A H54A 109.8 . . ?
O10A C55A C54A 112.5(9) . . ?
O10A C55A H55C 109.1 . . ?
O10A C55A H55D 109.1 . . ?
C54A C55A H55C 109.1 . . ?
C54A C55A H55D 109.1 . . ?
H55C C55A H55D 107.8 . . ?
C57A C56A C42A 122.6(9) . . ?
C57A C56A C61A 116.9(9) . . ?
C61A C56A C42A 120.3(9) . . ?
C56A C57A H57A 119.2 . . ?
C58A C57A C56A 121.6(9) . . ?
C58A C57A H57A 119.2 . . ?
C57A C58A H58A 118.8 . . ?
C57A C58A C59A 122.4(9) . . ?
C59A C58A H58A 118.8 . . ?
C58A C59A C60A 115.7(9) . . ?
C58A C59A C62A 124.2(9) . . ?
C60A C59A C62A 120.2(9) . . ?
C59A C60A H60A 118.4 . . ?
C61A C60A C59A 123.1(9) . . ?
C61A C60A H60A 118.4 . . ?
C56A C61A H61A 119.9 . . ?
C60A C61A C56A 120.3(9) . . ?
C60A C61A H61A 119.9 . . ?
O11A C62A N2A 119.5(9) . . ?
O11A C62A C59A 120.5(10) . . ?
N2A C62A C59A 120.0(9) . . ?
N2A C63A H63C 112.2 . . ?
N2A C63A H63D 112.2 . . ?
N2A C63A C64A 97.7(10) . . ?
H63C C63A H63D 109.8 . . ?
C64A C63A H63C 112.2 . . ?
C64A C63A H63D 112.2 . . ?
C63A C64A H64C 110.3 . . ?
C63A C64A H64D 110.3 . . ?
H64C C64A H64D 108.5 . . ?
C65A C64A C63A 107.1(12) . . ?
C65A C64A H64C 110.3 . . ?
C65A C64A H64D 110.3 . . ?
C64A C65A H65C 111.6 . . ?
C64A C65A H65D 111.6 . . ?
C64A C65A C66A 100.8(12) . . ?
H65C C65A H65D 109.4 . . ?
C66A C65A H65C 111.6 . . ?
C66A C65A H65D 111.6 . . ?
N2A C66A C65A 105.1(10) . . ?
N2A C66A H66A 109.4 . . ?
N2A C66A C67A 109.2(8) . . ?
C65A C66A H66A 109.4 . . ?
C67A C66A C65A 114.2(12) . . ?
C67A C66A H66A 109.4 . . ?
O12A C67A C66A 109.8(9) . . ?
O12A C67A H67C 109.7 . . ?
O12A C67A H67D 109.7 . . ?
C66A C67A H67C 109.7 . . ?
C66A C67A H67D 109.7 . . ?
H67C C67A H67D 108.2 . . ?
Cl1 C68 H68A 109.5 . . ?
Cl1 C68 H68B 109.5 . . ?
Cl2 C68 Cl1 110.8(8) . . ?
Cl2 C68 H68A 109.5 . . ?
Cl2 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?

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
O3 C12 C14 C17 179.8(11) . . . . ?
O4 C15 C16 C11 177.7(9) . . . . ?
O4 C15 C17 C14 178.1(10) . . . . ?
O4 C15 C17 C19 -3.7(16) . . . . ?
O5 C21 C22 C23 179.2(10) . . . . ?
O6 C24 C25 C20 -178.7(11) . . . . ?
O7 C30 C31 C32 179.5(9) . . . . ?
O8 C33 C34 C29 178.0(8) . . . . ?
N1 C51 C52 C53 -39(2) . . . . ?
N1 C54 C55 O10 78(2) . . . . ?
N2 C63 C64 C65 -33.0(12) . . . . ?
N2 C66 C67 O12 75.0(12) . . . . ?
C1 C5 C8 O2 177.0(8) . . . . ?
C1 C5 C8 C7 0.5(15) . . . . ?
C1 C5 C10 C11 97.6(12) . . . . ?
C1B O1 C6 C1 -1.9(17) . . . . ?
C1B O1 C6 C2 176.0(11) . . . . ?
C2 C3 C41 C40 81.2(11) . . . . ?
C2 C3 C41 C42 -103.5(10) . . . . ?
C2 C7 C8 O2 -177.9(9) . . . . ?
C2 C7 C8 C5 -1.7(15) . . . . ?
C3 C2 C6 O1 -3.6(16) . . . . ?
C3 C2 C6 C1 174.3(10) . . . . ?
C3 C2 C7 C8 -173.7(9) . . . . ?
C3 C41 C42 C43 175.3(8) . . . . ?
C3 C41 C42 C56 1.5(14) . . . . ?
C4 O3 C12 C11 169.2(10) . . . . ?
C4 O3 C12 C14 -13.2(16) . . . . ?
C5 C1 C6 O1 178.0(9) . . . . ?
C5 C1 C6 C2 0.2(17) . . . . ?
C5 C10 C11 C12 -77.3(12) . . . . ?
C5 C10 C11 C16 106.7(11) . . . . ?
C6 C1 C5 C8 0.2(15) . . . . ?
C6 C1 C5 C10 -179.7(10) . . . . ?
C6 C2 C3 C41 -90.1(12) . . . . ?
C6 C2 C7 C8 2.2(15) . . . . ?
C7 C2 C3 C41 85.6(11) . . . . ?
C7 C2 C6 O1 -179.2(9) . . . . ?
C7 C2 C6 C1 -1.4(16) . . . . ?
C8 C5 C10 C11 -82.3(12) . . . . ?
C9 O2 C8 C5 175.1(9) . . . . ?
C9 O2 C8 C7 -8.6(15) . . . . ?
C10 C5 C8 O2 -3.1(14) . . . . ?
C10 C5 C8 C7 -179.6(9) . . . . ?
C10 C11 C12 O3 0.4(14) . . . . ?
C10 C11 C12 C14 -177.4(10) . . . . ?
C10 C11 C16 C15 -179.7(9) . . . . ?
C11 C12 C14 C17 -2.8(16) . . . . ?
C12 C11 C16 C15 4.0(14) . . . . ?
C12 C14 C17 C15 4.1(17) . . . . ?
C12 C14 C17 C19 -174.1(11) . . . . ?
C14 C17 C19 C20 73.9(17) . . . . ?
C15 C17 C19 C20 -104.3(16) . . . . ?
C16 C11 C12 O3 176.6(9) . . . . ?
C16 C11 C12 C14 -1.2(14) . . . . ?
C16 C15 C17 C14 -1.2(16) . . . . ?
C16 C15 C17 C19 176.9(11) . . . . ?
C17 C15 C16 C11 -3.0(15) . . . . ?
C17 C19 C20 C21 -96.8(16) . . . . ?
C17 C19 C20 C25 84.8(16) . . . . ?
C18 O4 C15 C16 -11.5(16) . . . . ?
C18 O4 C15 C17 169.1(11) . . . . ?
C19 C20 C21 O5 1.5(17) . . . . ?
C19 C20 C21 C22 179.5(11) . . . . ?
C19 C20 C25 C24 -176.4(11) . . . . ?
C20 C21 C22 C23 1.4(17) . . . . ?
C21 C20 C25 C24 5.1(17) . . . . ?
C21 C22 C23 C24 -3.9(16) . . . . ?
C21 C22 C23 C28 -175.8(10) . . . . ?
C22 C23 C24 O6 178.9(10) . . . . ?
C22 C23 C24 C25 7.2(17) . . . . ?
C22 C23 C28 C29 90.8(13) . . . . ?
C23 C24 C25 C20 -7.8(18) . . . . ?
C23 C28 C29 C30 -84.8(13) . . . . ?
C23 C28 C29 C34 93.9(12) . . . . ?
C24 C23 C28 C29 -80.8(15) . . . . ?
C25 C20 C21 O5 179.9(11) . . . . ?
C25 C20 C21 C22 -2.1(18) . . . . ?
C26 O5 C21 C20 178.2(11) . . . . ?
C26 O5 C21 C22 0.2(17) . . . . ?
C27 O6 C24 C23 157.0(12) . . . . ?
C27 O6 C24 C25 -31.5(17) . . . . ?
C28 C23 C24 O6 -9.6(16) . . . . ?
C28 C23 C24 C25 178.7(11) . . . . ?
C28 C29 C30 O7 -2.0(13) . . . . ?
C28 C29 C30 C31 178.8(9) . . . . ?
C28 C29 C34 C33 -175.1(9) . . . . ?
C29 C30 C31 C32 -1.3(13) . . . . ?
C30 C29 C34 C33 3.6(13) . . . . ?
C30 C31 C32 C33 -1.2(13) . . . . ?
C30 C31 C32 C37 -177.9(8) . . . . ?
C31 C32 C33 O8 -179.5(8) . . . . ?
C31 C32 C33 C34 4.8(13) . . . . ?
C31 C32 C37 C38 92.1(10) . . . . ?
C32 C33 C34 C29 -6.2(13) . . . . ?
C32 C37 C38 C39 -91.4(11) . . . . ?
C32 C37 C38 C43 86.9(11) . . . . ?
C33 C32 C37 C38 -84.5(11) . . . . ?
C34 C29 C30 O7 179.3(8) . . . . ?
C34 C29 C30 C31 0.1(13) . . . . ?
C35 O7 C30 C29 170.5(9) . . . . ?
C35 O7 C30 C31 -10.4(14) . . . . ?
C36 O8 C33 C32 132.6(9) . . . . ?
C36 O8 C33 C34 -51.6(12) . . . . ?
C37 C32 C33 O8 -2.9(13) . . . . ?
C37 C32 C33 C34 -178.6(8) . . . . ?
C37 C38 C39 C40 176.7(8) . . . . ?
C37 C38 C39 C44 -6.4(14) . . . . ?
C37 C38 C43 C42 178.4(8) . . . . ?
C38 C39 C40 C41 0.7(13) . . . . ?
C38 C39 C44 C45 -62.3(13) . . . . ?
C38 C39 C44 C49 120.0(11) . . . . ?
C39 C38 C43 C42 -3.2(13) . . . . ?
C39 C40 C41 C3 -179.6(8) . . . . ?
C39 C40 C41 C42 5.0(13) . . . . ?
C39 C44 C45 C46 -175.0(9) . . . . ?
C39 C44 C49 C48 176.4(10) . . . . ?
C40 C39 C44 C45 114.6(10) . . . . ?
C40 C39 C44 C49 -63.1(13) . . . . ?
C40 C41 C42 C43 -9.4(12) . . . . ?
C40 C41 C42 C56 176.8(8) . . . . ?
C41 C42 C43 C38 8.8(13) . . . . ?
C41 C42 C56 C57 -60.5(13) . . . . ?
C41 C42 C56 C61 122.4(10) . . . . ?
C42 C56 C57 C58 -171.7(9) . . . . ?
C42 C56 C61 C60 173.9(9) . . . . ?
C43 C38 C39 C40 -1.6(13) . . . . ?
C43 C38 C39 C44 175.2(8) . . . . ?
C43 C42 C56 C57 125.6(9) . . . . ?
C43 C42 C56 C61 -51.5(12) . . . . ?
C44 C39 C40 C41 -176.4(9) . . . . ?
C44 C45 C46 C47 -0.8(15) . . . . ?
C45 C44 C49 C48 -1.3(16) . . . . ?
C45 C46 C47 C48 -2.6(17) . . . . ?
C45 C46 C47 C50 -178.2(11) . . . . ?
C46 C47 C48 C49 3.9(18) . . . . ?
C46 C47 C50 O9 140.4(15) . . . . ?
C46 C47 C50 N1 -46(2) . . . . ?
C47 C48 C49 C44 -1.9(17) . . . . ?
C48 C47 C50 O9 -35(2) . . . . ?
C48 C47 C50 N1 138.6(16) . . . . ?
C49 C44 C45 C46 2.7(15) . . . . ?
C50 N1 C51 C52 -135.3(18) . . . . ?
C50 N1 C54 C53 155.3(17) . . . . ?
C50 N1 C54 C55 -97(2) . . . . ?
C50 C47 C48 C49 179.6(12) . . . . ?
C51 N1 C50 O9 165.5(18) . . . . ?
C51 N1 C50 C47 -8(3) . . . . ?
C51 N1 C54 C53 -10(2) . . . . ?
C51 N1 C54 C55 98(2) . . . . ?
C51 C52 C53 C54 34(2) . . . . ?
C52 C53 C54 N1 -17(2) . . . . ?
C52 C53 C54 C55 -141(2) . . . . ?
C53 C54 C55 O10 -177.1(16) . . . . ?
C54 N1 C50 O9 2(3) . . . . ?
C54 N1 C50 C47 -171.4(16) . . . . ?
C54 N1 C51 C52 29(2) . . . . ?
C56 C42 C43 C38 -176.7(8) . . . . ?
C56 C57 C58 C59 -5.0(13) . . . . ?
C57 C56 C61 C60 -3.3(14) . . . . ?
C57 C58 C59 C60 2.1(13) . . . . ?
C57 C58 C59 C62 -172.6(9) . . . . ?
C58 C59 C60 C61 0.2(13) . . . . ?
C58 C59 C62 O11 138.5(9) . . . . ?
C58 C59 C62 N2 -43.9(14) . . . . ?
C59 C60 C61 C56 0.6(15) . . . . ?
C60 C59 C62 O11 -36.2(13) . . . . ?
C60 C59 C62 N2 141.4(9) . . . . ?
C61 C56 C57 C58 5.5(13) . . . . ?
C62 N2 C63 C64 -141.0(10) . . . . ?
C62 N2 C66 C65 161.1(9) . . . . ?
C62 N2 C66 C67 -82.5(11) . . . . ?
C62 C59 C60 C61 175.3(9) . . . . ?
C63 N2 C62 O11 169.6(10) . . . . ?
C63 N2 C62 C59 -8.0(15) . . . . ?
C63 N2 C66 C65 -3.9(11) . . . . ?
C63 N2 C66 C67 112.5(10) . . . . ?
C63 C64 C65 C66 31.5(12) . . . . ?
C64 C65 C66 N2 -17.6(11) . . . . ?
C64 C65 C66 C67 -135.4(10) . . . . ?
C65 C66 C67 O12 -173.0(9) . . . . ?
C66 N2 C62 O11 7.0(14) . . . . ?
C66 N2 C62 C59 -170.6(8) . . . . ?
C66 N2 C63 C64 22.4(12) . . . . ?
O3A C12A C14A C17A -179.5(10) . . . . ?
O4A C15A C16A C11A -178.7(9) . . . . ?
O4A C15A C17A C14A -178.8(9) . . . . ?
O4A C15A C17A C19A -2.7(14) . . . . ?
O5A C21A C22A C23A 179.3(9) . . . . ?
O6A C24A C25A C20A 178.6(10) . . . . ?
O7A C30A C31A C32A -179.7(9) . . . . ?
O8A C33A C34A C29A -178.6(9) . . . . ?
N1A C51A C52A C53A -36.7(12) . . . . ?
N1A C54A C55A O10A 69.6(13) . . . . ?
N2A C63A C64A C65A -39.9(17) . . . . ?
N2A C66A C67A O12A -177.9(9) . . . . ?
C1A C5A C8A O2A 178.3(9) . . . . ?
C1A C5A C8A C7A -1.1(15) . . . . ?
C1A C5A C10A C11A 99.4(13) . . . . ?
C1AA O3A C12A C11A 159.7(11) . . . . ?
C1AA O3A C12A C14A -12.6(16) . . . . ?
C1BA O1A C6A C1A 3(2) . . . . ?
C1BA O1A C6A C2A 177.7(12) . . . . ?
C2A C3A C41A C40A 77.8(10) . . . . ?
C2A C3A C41A C42A -97.1(11) . . . . ?
C2A C7A C8A O2A -179.7(8) . . . . ?
C2A C7A C8A C5A -0.4(14) . . . . ?
C3A C2A C6A O1A 0.9(16) . . . . ?
C3A C2A C6A C1A 175.6(11) . . . . ?
C3A C2A C7A C8A -177.2(9) . . . . ?
C3A C41A C42A C43A 173.2(9) . . . . ?
C3A C41A C42A C56A -11.0(14) . . . . ?
C5A C1A C6A O1A 177.9(11) . . . . ?
C5A C1A C6A C2A 3.7(18) . . . . ?
C5A C10A C11A C12A -80.9(12) . . . . ?
C5A C10A C11A C16A 102.9(11) . . . . ?
C6A C1A C5A C8A -0.6(17) . . . . ?
C6A C1A C5A C10A 179.6(11) . . . . ?
C6A C2A C3A C41A -97.0(11) . . . . ?
C6A C2A C7A C8A 3.4(15) . . . . ?
C7A C2A C3A C41A 83.7(11) . . . . ?
C7A C2A C6A O1A -179.7(10) . . . . ?
C7A C2A C6A C1A -5.1(16) . . . . ?
C8A C5A C10A C11A -80.4(13) . . . . ?
C9A O2A C8A C5A 176.9(9) . . . . ?
C9A O2A C8A C7A -3.7(13) . . . . ?
C10A C5A C8A O2A -1.9(14) . . . . ?
C10A C5A C8A C7A 178.7(10) . . . . ?
C10A C11A C12A O3A 5.6(14) . . . . ?
C10A C11A C12A C14A 178.2(10) . . . . ?
C10A C11A C16A C15A 177.2(10) . . . . ?
C11A C12A C14A C17A 8.2(16) . . . . ?
C12A C11A C16A C15A 0.9(15) . . . . ?
C12A C14A C17A C15A -6.0(16) . . . . ?
C12A C14A C17A C19A 178.0(10) . . . . ?
C14A C17A C19A C20A 71.3(15) . . . . ?
C15A C17A C19A C20A -104.7(13) . . . . ?
C16A C11A C12A O3A -178.0(9) . . . . ?
C16A C11A C12A C14A -5.4(15) . . . . ?
C16A C15A C17A C14A 1.2(16) . . . . ?
C16A C15A C17A C19A 177.2(10) . . . . ?
C17A C15A C16A C11A 1.3(16) . . . . ?
C17A C19A C20A C21A -94.3(14) . . . . ?
C17A C19A C20A C25A 82.9(14) . . . . ?
C18A O4A C15A C16A -3.7(15) . . . . ?
C18A O4A C15A C17A 176.3(11) . . . . ?
C19A C20A C21A O5A -3.6(15) . . . . ?
C19A C20A C21A C22A 176.2(10) . . . . ?
C19A C20A C25A C24A -175.3(10) . . . . ?
C20A C21A C22A C23A -0.5(15) . . . . ?
C21A C20A C25A C24A 2.0(16) . . . . ?
C21A C22A C23A C24A 1.0(15) . . . . ?
C21A C22A C23A C28A -174.5(9) . . . . ?
C22A C23A C24A O6A 179.9(9) . . . . ?
C22A C23A C24A C25A 0.1(15) . . . . ?
C22A C23A C28A C29A 91.7(11) . . . . ?
C23A C24A C25A C20A -1.6(15) . . . . ?
C23A C28A C29A C30A -84.2(12) . . . . ?
C23A C28A C29A C34A 91.8(11) . . . . ?
C24A C23A C28A C29A -83.6(11) . . . . ?
C25A C20A C21A O5A 179.2(9) . . . . ?
C25A C20A C21A C22A -0.9(16) . . . . ?
C26A O5A C21A C20A -179.0(11) . . . . ?
C26A O5A C21A C22A 1.1(15) . . . . ?
C27A O6A C24A C23A 170.2(9) . . . . ?
C27A O6A C24A C25A -9.9(14) . . . . ?
C28A C23A C24A O6A -4.7(14) . . . . ?
C28A C23A C24A C25A 175.5(9) . . . . ?
C28A C29A C30A O7A -1.9(13) . . . . ?
C28A C29A C30A C31A -179.5(9) . . . . ?
C28A C29A C34A C33A 179.2(9) . . . . ?
C29A C30A C31A C32A -2.4(15) . . . . ?
C30A C29A C34A C33A -4.7(15) . . . . ?
C30A C31A C32A C33A 0.5(14) . . . . ?
C30A C31A C32A C37A -178.9(9) . . . . ?
C31A C32A C33A O8A -179.2(8) . . . . ?
C31A C32A C33A C34A -0.7(14) . . . . ?
C31A C32A C37A C38A 89.5(10) . . . . ?
C32A C33A C34A C29A 2.9(15) . . . . ?
C32A C37A C38A C39A -88.8(10) . . . . ?
C32A C37A C38A C43A 91.9(10) . . . . ?
C33A C32A C37A C38A -89.9(11) . . . . ?
C34A C29A C30A O7A -178.0(8) . . . . ?
C34A C29A C30A C31A 4.4(15) . . . . ?
C35A O7A C30A C29A 175.3(9) . . . . ?
C35A O7A C30A C31A -7.3(14) . . . . ?
C36A O8A C33A C32A 129.2(9) . . . . ?
C36A O8A C33A C34A -49.3(13) . . . . ?
C37A C32A C33A O8A 0.1(13) . . . . ?
C37A C32A C33A C34A 178.6(9) . . . . ?
C37A C38A C39A C40A 176.9(8) . . . . ?
C37A C38A C39A C44A -6.2(13) . . . . ?
C37A C38A C43A C42A -179.3(8) . . . . ?
C38A C39A C40A C41A 3.7(13) . . . . ?
C38A C39A C44A C45A -61.2(13) . . . . ?
C38A C39A C44A C49A 123.2(10) . . . . ?
C39A C38A C43A C42A 1.4(13) . . . . ?
C39A C40A C41A C3A -176.1(8) . . . . ?
C39A C40A C41A C42A -0.9(13) . . . . ?
C39A C44A C45A C46A -169.1(9) . . . . ?
C39A C44A C49A C48A 171.4(10) . . . . ?
C40A C39A C44A C45A 115.8(10) . . . . ?
C40A C39A C44A C49A -59.9(12) . . . . ?
C40A C41A C42A C43A -1.6(13) . . . . ?
C40A C41A C42A C56A 174.2(8) . . . . ?
C41A C42A C43A C38A 1.3(13) . . . . ?
C41A C42A C56A C57A -56.8(12) . . . . ?
C41A C42A C56A C61A 127.8(10) . . . . ?
C42A C56A C57A C58A -173.0(9) . . . . ?
C42A C56A C61A C60A 173.3(9) . . . . ?
C43A C38A C39A C40A -3.8(12) . . . . ?
C43A C38A C39A C44A 173.1(8) . . . . ?
C43A C42A C56A C57A 119.0(10) . . . . ?
C43A C42A C56A C61A -56.3(12) . . . . ?
C44A C39A C40A C41A -173.3(8) . . . . ?
C44A C45A C46A C47A -4.5(16) . . . . ?
C45A C44A C49A C48A -4.4(15) . . . . ?
C45A C46A C47A C48A 0.0(17) . . . . ?
C45A C46A C47A C50A 177.3(11) . . . . ?
C46A C47A C48A C49A 2.2(17) . . . . ?
C46A C47A C50A O9A 126.9(13) . . . . ?
C46A C47A C50A N1A -49.4(17) . . . . ?
C47A C48A C49A C44A 0.0(17) . . . . ?
C48A C47A C50A O9A -55.8(17) . . . . ?
C48A C47A C50A N1A 128.0(12) . . . . ?
C49A C44A C45A C46A 6.7(15) . . . . ?
C50A N1A C51A C52A -132.1(12) . . . . ?
C50A N1A C54A C53A 157.5(11) . . . . ?
C50A N1A C54A C55A -82.7(13) . . . . ?
C50A C47A C48A C49A -175.2(11) . . . . ?
C51A N1A C50A O9A 166.9(12) . . . . ?
C51A N1A C50A C47A -16.8(18) . . . . ?
C51A N1A C54A C53A -1.9(12) . . . . ?
C51A N1A C54A C55A 117.9(10) . . . . ?
C51A C52A C53A C54A 35.6(12) . . . . ?
C52A C53A C54A N1A -21.1(12) . . . . ?
C52A C53A C54A C55A -142.0(10) . . . . ?
C53A C54A C55A O10A -174.1(10) . . . . ?
C54A N1A C50A O9A 12.0(18) . . . . ?
C54A N1A C50A C47A -171.7(10) . . . . ?
C54A N1A C51A C52A 25.0(12) . . . . ?
C56A C42A C43A C38A -174.7(8) . . . . ?
C56A C57A C58A C59A -1.1(14) . . . . ?
C57A C56A C61A C60A -2.2(14) . . . . ?
C57A C58A C59A C60A -0.4(14) . . . . ?
C57A C58A C59A C62A -178.6(10) . . . . ?
C58A C59A C60A C61A 0.6(14) . . . . ?
C58A C59A C62A O11A 136.4(11) . . . . ?
C58A C59A C62A N2A -43.3(16) . . . . ?
C59A C60A C61A C56A 0.7(15) . . . . ?
C60A C59A C62A O11A -41.6(17) . . . . ?
C60A C59A C62A N2A 138.7(11) . . . . ?
C61A C56A C57A C58A 2.5(13) . . . . ?
C62A N2A C63A C64A -137.9(12) . . . . ?
C62A N2A C66A C65A 160.7(13) . . . . ?
C62A N2A C66A C67A -76.3(14) . . . . ?
C62A C59A C60A C61A 178.8(11) . . . . ?
C63A N2A C62A O11A 163.0(13) . . . . ?
C63A N2A C62A C59A -17.3(17) . . . . ?
C63A N2A C66A C65A -1.8(16) . . . . ?
C63A N2A C66A C67A 121.1(12) . . . . ?
C63A C64A C65A C66A 40.0(18) . . . . ?
C64A C65A C66A N2A -22.7(16) . . . . ?
C64A C65A C66A C67A -142.4(13) . . . . ?
C65A C66A C67A O12A -60.5(14) . . . . ?
C66A N2A C62A O11A 2.1(18) . . . . ?
C66A N2A C62A C59A -178.2(10) . . . . ?
C66A N2A C63A C64A 24.9(15) . . . . ?

# start Validation Reply Form
# start Validation Reply Form
_vrf_PLAT413_n2285_sq_s          
;
PROBLEM: Short Inter XH3 .. XHn     H27C   ..  H55A    ..       1.85 Ang.  
RESPONSE: Hydrogen atoms were included in idealized positions and this contact should be considered
with caution.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 995695'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu_n2316_0m
_audit_creation_date             2014-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C67 H72 N2 O12'
_chemical_formula_sum            'C67 H72 N2 O12'
_chemical_formula_weight         1097.26
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9346(18)
_cell_length_b                   11.7299(11)
_cell_length_c                   21.685(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.077(9)
_cell_angle_gamma                90
_cell_volume                     3265.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.27
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.7641.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.011
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1417
_diffrn_reflns_Laue_measured_fraction_full 0.574
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12584
_diffrn_reflns_point_group_measured_fraction_full 0.524
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         50.772
_diffrn_reflns_theta_min         4.108
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.574
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.468
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                3457
_reflns_number_total             6172
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_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, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2501
_refine_special_details          
'Rigid bond restraints were imposed on the displacement parameters as well as restraints on similar amplitudes separated by less than 1.7 Ang globally.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C54(H54), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B), C37(H37A,H37B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C12(H12A), C15(H15), C21(H21), C24(H24), C30(H30), C33(H33),
 C39(H39), C42(H42), C45(H45), C46(H46), C48(H48), C49(H49), C57(H57), C58(H58),
  C60(H60), C61(H61)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
4.e Idealised tetrahedral OH refined as rotating group:
 O10(H10), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_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 -0.0091(9) 0.9691(9) 0.5141(4) 0.051(3) Uani 1 1 d . U . . .
O2 O 0.2069(8) 0.6311(9) 0.6533(5) 0.047(3) Uani 1 1 d . U . . .
O3 O 0.0611(9) 1.3234(9) 0.6294(4) 0.055(3) Uani 1 1 d . U . . .
O4 O 0.3784(8) 1.0077(10) 0.6210(5) 0.055(3) Uani 1 1 d . U . . .
O5 O -0.0744(8) 1.3234(9) 0.8379(4) 0.048(3) Uani 1 1 d . U . . .
O6 O 0.3355(9) 1.2066(10) 0.8107(4) 0.058(3) Uani 1 1 d . U . . .
O7 O -0.2333(9) 0.9160(9) 0.8393(4) 0.048(3) Uani 1 1 d . U . . .
O8 O 0.1475(8) 0.9967(9) 0.9819(5) 0.053(3) Uani 1 1 d . U . . .
O9 O -0.5831(9) 0.7199(11) 0.5275(5) 0.068(3) Uani 1 1 d . U . . .
O10 O -0.7081(12) 0.6815(16) 0.4222(7) 0.110(5) Uani 1 1 d . U . . .
H10 H -0.6841 0.6655 0.4590 0.164 Uiso 1 1 calc GR . . . .
O11 O 0.4106(9) 0.6103(9) 1.0190(5) 0.054(3) Uani 1 1 d . U . . .
O12 O 0.5525(8) 0.3346(10) 0.9798(5) 0.060(3) Uani 1 1 d . U . . .
H12 H 0.6070 0.2959 0.9796 0.090 Uiso 1 1 calc GR . . . .
N1 N -0.4902(10) 0.8096(12) 0.4657(6) 0.054(3) Uani 1 1 d . U . . .
N2 N 0.3636(10) 0.4269(11) 1.0239(5) 0.045(3) Uani 1 1 d . U . . .
C1 C -0.0117(12) 0.6057(12) 0.6318(6) 0.039(3) Uani 1 1 d . U . . .
H1A H 0.0357 0.5391 0.6358 0.047 Uiso 1 1 calc R . . . .
H1B H -0.0737 0.5856 0.6024 0.047 Uiso 1 1 calc R . . . .
C2 C 0.0435(12) 0.7077(12) 0.6073(6) 0.034(3) Uani 1 1 d . U . . .
C3 C -0.0110(12) 0.7930(12) 0.5739(6) 0.038(3) Uani 1 1 d . U . . .
H3 H -0.0850 0.7901 0.5680 0.046 Uiso 1 1 calc R . . . .
C4 C 0.0394(13) 0.8833(13) 0.5485(7) 0.041(3) Uani 1 1 d . U . . .
C5 C 0.1498(13) 0.8868(13) 0.5566(7) 0.044(3) Uani 1 1 d . U . . .
C6 C 0.2059(13) 0.8083(13) 0.5926(6) 0.041(3) Uani 1 1 d . U . . .
H6 H 0.2796 0.8139 0.6003 0.049 Uiso 1 1 calc R . . . .
C7 C 0.1519(12) 0.7166(13) 0.6189(7) 0.044(3) Uani 1 1 d . U . . .
C8 C -0.1226(12) 0.9712(12) 0.5049(7) 0.048(4) Uani 1 1 d . U . . .
H8A H -0.1474 0.9530 0.4615 0.072 Uiso 1 1 calc GR . . . .
H8B H -0.1472 1.0473 0.5149 0.072 Uiso 1 1 calc GR . . . .
H8C H -0.1496 0.9147 0.5321 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.3056(13) 0.6590(15) 0.6854(9) 0.064(5) Uani 1 1 d . U . . .
H9A H 0.3550 0.6726 0.6553 0.096 Uiso 1 1 calc GR . . . .
H9B H 0.3306 0.5958 0.7128 0.096 Uiso 1 1 calc GR . . . .
H9C H 0.2996 0.7279 0.7102 0.096 Uiso 1 1 calc GR . . . .
C10 C 0.2053(13) 0.9890(14) 0.5319(7) 0.050(3) Uani 1 1 d . U . . .
H10A H 0.2742 0.9646 0.5213 0.060 Uiso 1 1 calc R . . . .
H10B H 0.1641 1.0170 0.4933 0.060 Uiso 1 1 calc R . . . .
C11 C 0.2200(12) 1.0859(13) 0.5790(7) 0.039(3) Uani 1 1 d . U . . .
C12 C 0.1371(13) 1.1665(14) 0.5790(6) 0.044(3) Uani 1 1 d . U . . .
H12A H 0.0781 1.1661 0.5482 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1482(13) 1.2407(13) 0.6241(7) 0.043(3) Uani 1 1 d . U . . .
C14 C 0.2268(12) 1.2487(13) 0.6686(6) 0.037(3) Uani 1 1 d . U . . .
C15 C 0.3067(12) 1.1781(13) 0.6676(7) 0.041(3) Uani 1 1 d . U . . .
H15 H 0.3679 1.1859 0.6964 0.049 Uiso 1 1 calc R . . . .
C16 C 0.2983(13) 1.0929(14) 0.6234(7) 0.045(3) Uani 1 1 d . U . . .
C17 C -0.0409(14) 1.2903(15) 0.6039(7) 0.063(5) Uani 1 1 d . U . . .
H17A H -0.0455 1.2892 0.5585 0.094 Uiso 1 1 calc GR . . . .
H17B H -0.0916 1.3447 0.6167 0.094 Uiso 1 1 calc GR . . . .
H17C H -0.0559 1.2140 0.6189 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.4396(13) 0.9813(14) 0.6805(7) 0.054(4) Uani 1 1 d . U . . .
H18A H 0.4866 0.9175 0.6751 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.3927 0.9605 0.7109 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.4806 1.0483 0.6954 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.2302(12) 1.3465(12) 0.7218(6) 0.038(3) Uani 1 1 d . U . . .
H19A H 0.3034 1.3683 0.7355 0.045 Uiso 1 1 calc R . . . .
H19B H 0.1925 1.4151 0.7045 0.045 Uiso 1 1 calc R . . . .
C20 C 0.1810(12) 1.3030(12) 0.7758(6) 0.039(3) Uani 1 1 d . U . . .
C21 C 0.0786(12) 1.3306(13) 0.7808(7) 0.042(3) Uani 1 1 d . U . . .
H21 H 0.0424 1.3766 0.7491 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0234(13) 1.2946(13) 0.8306(7) 0.046(3) Uani 1 1 d . U . . .
C23 C 0.0845(12) 1.2334(12) 0.8773(6) 0.037(3) Uani 1 1 d . U . . .
C24 C 0.1845(12) 1.1995(12) 0.8695(7) 0.040(3) Uani 1 1 d . U . . .
H24 H 0.2204 1.1514 0.9003 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2353(13) 1.2310(14) 0.8199(7) 0.046(3) Uani 1 1 d . U . . .
C26 C -0.1360(12) 1.3649(15) 0.7833(7) 0.056(5) Uani 1 1 d . U . . .
H26A H -0.1391 1.3070 0.7505 0.084 Uiso 1 1 calc GR . . . .
H26B H -0.1045 1.4347 0.7691 0.084 Uiso 1 1 calc GR . . . .
H26C H -0.2066 1.3815 0.7927 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.3907(15) 1.1205(17) 0.8523(7) 0.072(5) Uani 1 1 d . U . . .
H27A H 0.4509 1.0916 0.8337 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.3432 1.0573 0.8581 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.4144 1.1554 0.8926 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.0326(13) 1.1872(13) 0.9323(7) 0.045(3) Uani 1 1 d . U . . .
H28A H 0.0845 1.1871 0.9699 0.054 Uiso 1 1 calc R . . . .
H28B H -0.0245 1.2393 0.9402 0.054 Uiso 1 1 calc R . . . .
C29 C -0.0113(13) 1.0674(12) 0.9219(7) 0.040(3) Uani 1 1 d . U . . .
C30 C -0.1059(13) 1.0509(13) 0.8859(6) 0.041(3) Uani 1 1 d . U . . .
H30 H -0.1470 1.1133 0.8691 0.049 Uiso 1 1 calc R . . . .
C31 C -0.1374(13) 0.9412(13) 0.8757(7) 0.039(3) Uani 1 1 d . U . . .
C32 C -0.0800(12) 0.8493(13) 0.8970(6) 0.040(3) Uani 1 1 d . U . . .
C33 C 0.0127(13) 0.8605(14) 0.9353(7) 0.046(3) Uani 1 1 d . U . . .
H33 H 0.0492 0.7965 0.9540 0.055 Uiso 1 1 calc R . . . .
C34 C 0.0506(14) 0.9750(14) 0.9454(7) 0.047(3) Uani 1 1 d . U . . .
C35 C -0.2997(13) 1.0058(14) 0.8131(7) 0.048(4) Uani 1 1 d . U . . .
H35A H -0.3443 0.9771 0.7766 0.072 Uiso 1 1 calc GR . . . .
H35B H -0.2570 1.0688 0.8007 0.072 Uiso 1 1 calc GR . . . .
H35C H -0.3432 1.0329 0.8440 0.072 Uiso 1 1 calc GR . . . .
C36 C 0.1998(13) 0.9074(15) 1.0173(8) 0.058(4) Uani 1 1 d . U . . .
H36A H 0.2301 0.8546 0.9895 0.087 Uiso 1 1 calc GR . . . .
H36B H 0.1501 0.8665 1.0399 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.2554 0.9396 1.0470 0.087 Uiso 1 1 calc GR . . . .
C37 C -0.1178(12) 0.7252(12) 0.8807(6) 0.036(3) Uani 1 1 d . U . . .
H37A H -0.0869 0.6731 0.9139 0.043 Uiso 1 1 calc R . . . .
H37B H -0.1945 0.7221 0.8798 0.043 Uiso 1 1 calc R . . . .
C38 C -0.0896(11) 0.6842(11) 0.8197(6) 0.031(3) Uani 1 1 d . U . . .
C39 C -0.1636(12) 0.7034(12) 0.7677(6) 0.036(3) Uani 1 1 d . U . . .
H39 H -0.2274 0.7385 0.7745 0.043 Uiso 1 1 calc R . . . .
C40 C -0.1511(11) 0.6765(12) 0.7106(7) 0.037(3) Uani 1 1 d . U . . .
C41 C -0.0462(11) 0.6363(11) 0.6979(6) 0.031(3) Uani 1 1 d . U . . .
C42 C 0.0229(12) 0.6240(11) 0.7513(6) 0.033(3) Uani 1 1 d . U . . .
H42 H 0.0901 0.5968 0.7453 0.040 Uiso 1 1 calc R . . . .
C43 C 0.0089(11) 0.6447(11) 0.8106(6) 0.031(3) Uani 1 1 d . U . . .
C44 C -0.2343(11) 0.6971(13) 0.6561(6) 0.036(3) Uani 1 1 d . U . . .
C45 C -0.2760(12) 0.6162(14) 0.6209(7) 0.041(3) Uani 1 1 d . U . . .
H45 H -0.2508 0.5409 0.6288 0.049 Uiso 1 1 calc R . . . .
C46 C -0.3553(12) 0.6321(14) 0.5720(7) 0.045(3) Uani 1 1 d . U . . .
H46 H -0.3804 0.5724 0.5446 0.055 Uiso 1 1 calc R . . . .
C47 C -0.3979(13) 0.7521(15) 0.5664(7) 0.049(3) Uani 1 1 d . U . . .
C48 C -0.3573(12) 0.8319(16) 0.6020(7) 0.049(3) Uani 1 1 d . U . . .
H48 H -0.3839 0.9070 0.5952 0.059 Uiso 1 1 calc R . . . .
C49 C -0.2759(11) 0.8152(14) 0.6502(7) 0.044(3) Uani 1 1 d . U . . .
H49 H -0.2494 0.8750 0.6772 0.053 Uiso 1 1 calc R . . . .
C50 C -0.4968(15) 0.7609(16) 0.5190(8) 0.055(3) Uani 1 1 d . U . . .
C51 C -0.3805(13) 0.8655(15) 0.4512(7) 0.058(4) Uani 1 1 d . U . . .
H51A H -0.3468 0.9095 0.4871 0.070 Uiso 1 1 calc R . . . .
H51B H -0.3316 0.8067 0.4395 0.070 Uiso 1 1 calc R . . . .
C52 C -0.4164(14) 0.9399(16) 0.3987(8) 0.064(4) Uani 1 1 d . U . . .
H52A H -0.3610 0.9481 0.3713 0.077 Uiso 1 1 calc R . . . .
H52B H -0.4328 1.0165 0.4140 0.077 Uiso 1 1 calc R . . . .
C53 C -0.5115(15) 0.8885(16) 0.3632(8) 0.069(4) Uani 1 1 d . U . . .
H53A H -0.4915 0.8333 0.3323 0.083 Uiso 1 1 calc R . . . .
H53B H -0.5550 0.9487 0.3410 0.083 Uiso 1 1 calc R . . . .
C54 C -0.5754(14) 0.8250(18) 0.4126(8) 0.071(4) Uani 1 1 d . U . . .
H54 H -0.6290 0.8782 0.4256 0.085 Uiso 1 1 calc R . . . .
C55 C -0.6298(18) 0.708(2) 0.3900(10) 0.091(5) Uani 1 1 d . U . . .
H55A H -0.6569 0.7146 0.3454 0.109 Uiso 1 1 calc R . . . .
H55B H -0.5774 0.6465 0.3946 0.109 Uiso 1 1 calc R . . . .
C56 C 0.0911(11) 0.6166(11) 0.8602(6) 0.032(3) Uani 1 1 d . U . . .
C57 C 0.0752(11) 0.5456(11) 0.9105(6) 0.028(3) Uani 1 1 d . U . . .
H57 H 0.0082 0.5131 0.9118 0.033 Uiso 1 1 calc R . . . .
C58 C 0.1526(12) 0.5218(13) 0.9575(7) 0.040(3) Uani 1 1 d . U . . .
H58 H 0.1374 0.4820 0.9935 0.048 Uiso 1 1 calc R . . . .
C59 C 0.2607(12) 0.5591(13) 0.9517(7) 0.040(3) Uani 1 1 d . U . . .
C60 C 0.2745(13) 0.6289(13) 0.9061(7) 0.047(3) Uani 1 1 d . U . . .
H60 H 0.3409 0.6631 0.9056 0.056 Uiso 1 1 calc R . . . .
C61 C 0.1946(12) 0.6552(12) 0.8578(7) 0.035(3) Uani 1 1 d . U . . .
H61 H 0.2103 0.6993 0.8234 0.043 Uiso 1 1 calc R . . . .
C62 C 0.3505(13) 0.5346(15) 1.0015(7) 0.045(3) Uani 1 1 d . U . . .
C63 C 0.3039(12) 0.3227(14) 1.0042(7) 0.050(3) Uani 1 1 d . U . . .
H63A H 0.2351 0.3231 1.0198 0.060 Uiso 1 1 calc R . . . .
H63B H 0.2932 0.3163 0.9583 0.060 Uiso 1 1 calc R . . . .
C64 C 0.3668(13) 0.2312(15) 1.0310(7) 0.052(4) Uani 1 1 d . U . . .
H64A H 0.4128 0.2023 1.0013 0.063 Uiso 1 1 calc R . . . .
H64B H 0.3225 0.1677 1.0426 0.063 Uiso 1 1 calc R . . . .
C65 C 0.4303(13) 0.2791(13) 1.0878(7) 0.050(3) Uani 1 1 d . U . . .
H65A H 0.3889 0.2830 1.1232 0.060 Uiso 1 1 calc R . . . .
H65B H 0.4933 0.2324 1.0999 0.060 Uiso 1 1 calc R . . . .
C66 C 0.4588(12) 0.3958(14) 1.0679(7) 0.051(3) Uani 1 1 d . U . . .
H66 H 0.4653 0.4484 1.1044 0.061 Uiso 1 1 calc R . . . .
C67 C 0.5592(12) 0.4009(14) 1.0364(7) 0.050(4) Uani 1 1 d . U . . .
H67A H 0.5739 0.4813 1.0267 0.060 Uiso 1 1 calc R . . . .
H67B H 0.6181 0.3724 1.0658 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.359(18) . ?
O1 C8 1.457(18) . ?
O2 C7 1.392(17) . ?
O2 C9 1.414(19) . ?
O3 C13 1.503(19) . ?
O3 C17 1.420(19) . ?
O4 C16 1.445(18) . ?
O4 C18 1.461(17) . ?
O5 C22 1.338(18) . ?
O5 C26 1.429(17) . ?
O6 C25 1.367(19) . ?
O6 C27 1.478(18) . ?
O7 C31 1.417(18) . ?
O7 C35 1.432(17) . ?
O8 C34 1.420(18) . ?
O8 C36 1.420(19) . ?
O9 C50 1.25(2) . ?
O10 H10 0.8400 . ?
O10 C55 1.34(2) . ?
O11 C62 1.210(18) . ?
O12 H12 0.8400 . ?
O12 C67 1.445(18) . ?
N1 C50 1.302(19) . ?
N1 C51 1.63(2) . ?
N1 C54 1.50(2) . ?
N2 C62 1.36(2) . ?
N2 C63 1.48(2) . ?
N2 C66 1.506(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.52(2) . ?
C1 C41 1.592(19) . ?
C2 C3 1.377(18) . ?
C2 C7 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 C5 1.42(2) . ?
C5 C6 1.36(2) . ?
C5 C10 1.53(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.44(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.53(2) . ?
C11 C12 1.43(2) . ?
C11 C16 1.31(2) . ?
C12 H12A 0.9500 . ?
C12 C13 1.30(2) . ?
C13 C14 1.315(19) . ?
C14 C15 1.33(2) . ?
C14 C19 1.62(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.490(19) . ?
C20 C21 1.38(2) . ?
C20 C25 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.43(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.38(2) . ?
C23 C28 1.54(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.52(2) . ?
C29 C30 1.38(2) . ?
C29 C34 1.41(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.38(2) . ?
C32 C37 1.56(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.44(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.494(19) . ?
C38 C39 1.405(17) . ?
C38 C43 1.393(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.306(18) . ?
C40 C41 1.49(2) . ?
C40 C44 1.52(2) . ?
C41 C42 1.382(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.342(18) . ?
C43 C56 1.454(19) . ?
C44 C45 1.29(2) . ?
C44 C49 1.49(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.51(2) . ?
C47 C48 1.28(2) . ?
C47 C50 1.54(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.40(2) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.46(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.50(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.61(2) . ?
C54 H54 1.0000 . ?
C54 C55 1.59(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.407(19) . ?
C56 C61 1.42(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.49(2) . ?
C59 C60 1.31(2) . ?
C59 C62 1.51(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(2) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.43(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.50(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.50(2) . ?
C66 H66 1.0000 . ?
C66 C67 1.54(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?

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 C8 118.5(12) . . ?
C7 O2 C9 117.9(12) . . ?
C17 O3 C13 117.6(12) . . ?
C16 O4 C18 115.4(11) . . ?
C22 O5 C26 115.4(12) . . ?
C25 O6 C27 116.7(12) . . ?
C31 O7 C35 120.6(12) . . ?
C34 O8 C36 119.9(12) . . ?
C55 O10 H10 109.5 . . ?
C67 O12 H12 109.5 . . ?
C50 N1 C51 120.1(14) . . ?
C50 N1 C54 127.6(15) . . ?
C54 N1 C51 112.2(12) . . ?
C62 N2 C63 128.8(14) . . ?
C62 N2 C66 120.6(13) . . ?
C63 N2 C66 109.9(13) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C2 C1 C41 109.4(11) . . ?
C41 C1 H1A 109.8 . . ?
C41 C1 H1B 109.8 . . ?
C3 C2 C1 121.6(14) . . ?
C3 C2 C7 118.5(14) . . ?
C7 C2 C1 119.9(13) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(15) . . ?
C4 C3 H3 119.1 . . ?
O1 C4 C3 125.0(15) . . ?
O1 C4 C5 115.9(14) . . ?
C3 C4 C5 119.1(14) . . ?
C4 C5 C10 119.2(14) . . ?
C6 C5 C4 120.7(14) . . ?
C6 C5 C10 119.5(15) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(15) . . ?
C7 C6 H6 120.5 . . ?
O2 C7 C2 118.6(13) . . ?
O2 C7 C6 120.7(14) . . ?
C2 C7 C6 120.7(14) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.2 . . ?
C5 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C5 112.0(11) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C12 C11 C10 117.4(15) . . ?
C16 C11 C10 124.1(15) . . ?
C16 C11 C12 118.1(15) . . ?
C11 C12 H12A 122.3 . . ?
C13 C12 C11 115.3(15) . . ?
C13 C12 H12A 122.3 . . ?
C12 C13 O3 118.2(14) . . ?
C12 C13 C14 126.9(16) . . ?
C14 C13 O3 114.7(13) . . ?
C13 C14 C15 118.5(15) . . ?
C13 C14 C19 121.4(14) . . ?
C15 C14 C19 120.0(14) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 117.9(16) . . ?
C16 C15 H15 121.0 . . ?
C11 C16 O4 115.1(14) . . ?
C11 C16 C15 122.9(15) . . ?
C15 C16 O4 121.9(15) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C14 109.8(12) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C21 C20 C19 119.2(14) . . ?
C21 C20 C25 119.5(14) . . ?
C25 C20 C19 121.2(14) . . ?
C20 C21 H21 117.9 . . ?
C20 C21 C22 124.2(15) . . ?
C22 C21 H21 117.9 . . ?
O5 C22 C21 125.5(14) . . ?
O5 C22 C23 120.1(14) . . ?
C23 C22 C21 114.1(15) . . ?
C22 C23 C28 118.6(14) . . ?
C24 C23 C22 120.7(14) . . ?
C24 C23 C28 119.8(14) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 C23 124.1(15) . . ?
C25 C24 H24 117.9 . . ?
O6 C25 C20 115.6(13) . . ?
O6 C25 C24 127.6(14) . . ?
C24 C25 C20 116.6(15) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C23 113.6(11) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C30 C29 C28 120.1(14) . . ?
C30 C29 C34 121.6(15) . . ?
C34 C29 C28 118.2(15) . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.8(15) . . ?
C31 C30 H30 121.6 . . ?
C30 C31 O7 120.8(14) . . ?
C32 C31 O7 115.4(14) . . ?
C32 C31 C30 123.8(16) . . ?
C31 C32 C33 121.9(15) . . ?
C31 C32 C37 121.3(14) . . ?
C33 C32 C37 116.7(13) . . ?
C32 C33 H33 122.1 . . ?
C32 C33 C34 115.9(15) . . ?
C34 C33 H33 122.1 . . ?
O8 C34 C33 120.9(14) . . ?
C29 C34 O8 119.3(14) . . ?
C29 C34 C33 119.7(16) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 108.9 . . ?
C32 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C32 113.3(11) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C39 C38 C37 116.3(13) . . ?
C43 C38 C37 124.1(13) . . ?
C43 C38 C39 118.9(13) . . ?
C38 C39 H39 117.6 . . ?
C40 C39 C38 124.8(14) . . ?
C40 C39 H39 117.6 . . ?
C39 C40 C41 118.3(14) . . ?
C39 C40 C44 122.8(13) . . ?
C41 C40 C44 118.6(12) . . ?
C40 C41 C1 126.8(12) . . ?
C42 C41 C1 120.5(12) . . ?
C42 C41 C40 112.7(12) . . ?
C41 C42 H42 115.3 . . ?
C43 C42 C41 129.4(14) . . ?
C43 C42 H42 115.3 . . ?
C38 C43 C56 124.7(12) . . ?
C42 C43 C38 115.5(14) . . ?
C42 C43 C56 119.6(13) . . ?
C45 C44 C40 123.2(14) . . ?
C45 C44 C49 120.9(15) . . ?
C49 C44 C40 115.4(13) . . ?
C44 C45 H45 117.8 . . ?
C44 C45 C46 124.4(16) . . ?
C46 C45 H45 117.8 . . ?
C45 C46 H46 122.8 . . ?
C45 C46 C47 114.4(15) . . ?
C47 C46 H46 122.8 . . ?
C46 C47 C50 112.4(14) . . ?
C48 C47 C46 120.9(16) . . ?
C48 C47 C50 126.5(16) . . ?
C47 C48 H48 118.0 . . ?
C47 C48 C49 124.0(17) . . ?
C49 C48 H48 118.0 . . ?
C44 C49 H49 122.4 . . ?
C48 C49 C44 115.1(15) . . ?
C48 C49 H49 122.4 . . ?
O9 C50 N1 117.2(17) . . ?
O9 C50 C47 123.9(15) . . ?
N1 C50 C47 118.8(16) . . ?
N1 C51 H51A 111.6 . . ?
N1 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
C52 C51 N1 100.9(13) . . ?
C52 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C51 C52 C53 108.8(16) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C52 C53 H53A 110.2 . . ?
C52 C53 H53B 110.2 . . ?
C52 C53 C54 107.5(13) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
N1 C54 C53 100.2(13) . . ?
N1 C54 H54 109.2 . . ?
N1 C54 C55 112.8(16) . . ?
C53 C54 H54 109.2 . . ?
C55 C54 C53 115.9(15) . . ?
C55 C54 H54 109.2 . . ?
O10 C55 C54 112.2(19) . . ?
O10 C55 H55A 109.2 . . ?
O10 C55 H55B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C43 122.9(13) . . ?
C57 C56 C61 116.5(13) . . ?
C61 C56 C43 120.5(12) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.4(14) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.1(14) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 C62 122.1(13) . . ?
C60 C59 C58 117.7(15) . . ?
C60 C59 C62 119.5(15) . . ?
C59 C60 H60 118.6 . . ?
C59 C60 C61 122.7(16) . . ?
C61 C60 H60 118.6 . . ?
C56 C61 H61 119.7 . . ?
C60 C61 C56 120.7(13) . . ?
C60 C61 H61 119.7 . . ?
O11 C62 N2 121.5(16) . . ?
O11 C62 C59 119.5(16) . . ?
N2 C62 C59 119.0(15) . . ?
N2 C63 H63A 110.8 . . ?
N2 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 N2 104.6(13) . . ?
C64 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
C63 C64 C65 106.2(14) . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C64 C65 H65A 111.0 . . ?
C64 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
C66 C65 C64 103.6(13) . . ?
C66 C65 H65A 111.0 . . ?
C66 C65 H65B 111.0 . . ?
N2 C66 H66 109.6 . . ?
N2 C66 C67 112.2(12) . . ?
C65 C66 N2 101.1(13) . . ?
C65 C66 H66 109.6 . . ?
C65 C66 C67 114.5(14) . . ?
C67 C66 H66 109.6 . . ?
O12 C67 C66 112.9(13) . . ?
O12 C67 H67A 109.0 . . ?
O12 C67 H67B 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?

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 C6 176.8(13) . . . . ?
O1 C4 C5 C10 5.2(19) . . . . ?
O3 C13 C14 C15 179.6(12) . . . . ?
O3 C13 C14 C19 -3.7(18) . . . . ?
O5 C22 C23 C24 177.7(13) . . . . ?
O5 C22 C23 C28 8(2) . . . . ?
O7 C31 C32 C33 -176.9(12) . . . . ?
O7 C31 C32 C37 1.2(18) . . . . ?
N1 C51 C52 C53 -29.9(16) . . . . ?
N1 C54 C55 O10 87(2) . . . . ?
N2 C63 C64 C65 26.8(16) . . . . ?
N2 C66 C67 O12 -53.0(18) . . . . ?
C1 C2 C3 C4 -176.5(12) . . . . ?
C1 C2 C7 O2 -0.4(19) . . . . ?
C1 C2 C7 C6 175.9(12) . . . . ?
C1 C41 C42 C43 -179.9(13) . . . . ?
C2 C1 C41 C40 97.1(16) . . . . ?
C2 C1 C41 C42 -84.7(15) . . . . ?
C2 C3 C4 O1 178.7(12) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 O2 179.2(12) . . . . ?
C3 C2 C7 C6 -5(2) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C3 C4 C5 C10 -176.7(12) . . . . ?
C4 C5 C6 C7 4(2) . . . . ?
C4 C5 C10 C11 87.3(17) . . . . ?
C5 C6 C7 O2 176.5(12) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C5 C10 C11 C12 -87.4(17) . . . . ?
C5 C10 C11 C16 85.2(18) . . . . ?
C6 C5 C10 C11 -84.3(18) . . . . ?
C7 C2 C3 C4 3.9(19) . . . . ?
C8 O1 C4 C3 3(2) . . . . ?
C8 O1 C4 C5 -179.1(12) . . . . ?
C9 O2 C7 C2 -155.5(13) . . . . ?
C9 O2 C7 C6 28.3(18) . . . . ?
C10 C5 C6 C7 176.0(12) . . . . ?
C10 C11 C12 C13 173.1(13) . . . . ?
C10 C11 C16 O4 7(2) . . . . ?
C10 C11 C16 C15 -176.3(13) . . . . ?
C11 C12 C13 O3 -176.2(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C11 C16 O4 179.1(12) . . . . ?
C12 C11 C16 C15 -4(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C12 C13 C14 C19 179.7(14) . . . . ?
C13 C14 C15 C16 -6(2) . . . . ?
C13 C14 C19 C20 90.6(16) . . . . ?
C14 C15 C16 O4 -176.1(13) . . . . ?
C14 C15 C16 C11 7(2) . . . . ?
C14 C19 C20 C21 -98.0(16) . . . . ?
C14 C19 C20 C25 79.4(17) . . . . ?
C15 C14 C19 C20 -92.7(16) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
C17 O3 C13 C12 25.4(19) . . . . ?
C17 O3 C13 C14 -151.6(13) . . . . ?
C18 O4 C16 C11 -154.5(13) . . . . ?
C18 O4 C16 C15 28.3(19) . . . . ?
C19 C14 C15 C16 176.9(12) . . . . ?
C19 C20 C21 C22 -179.5(13) . . . . ?
C19 C20 C25 O6 1(2) . . . . ?
C19 C20 C25 C24 177.3(13) . . . . ?
C20 C21 C22 O5 177.4(14) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C21 C20 C25 O6 178.8(14) . . . . ?
C21 C20 C25 C24 -5(2) . . . . ?
C21 C22 C23 C24 -8(2) . . . . ?
C21 C22 C23 C28 -178.2(12) . . . . ?
C22 C23 C24 C25 7(2) . . . . ?
C22 C23 C28 C29 90.5(16) . . . . ?
C23 C24 C25 O6 176.0(15) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
C23 C28 C29 C30 -79.2(17) . . . . ?
C23 C28 C29 C34 95.7(16) . . . . ?
C24 C23 C28 C29 -79.4(17) . . . . ?
C25 C20 C21 C22 3(2) . . . . ?
C26 O5 C22 C21 19(2) . . . . ?
C26 O5 C22 C23 -168.1(13) . . . . ?
C27 O6 C25 C20 -173.2(14) . . . . ?
C27 O6 C25 C24 12(2) . . . . ?
C28 C23 C24 C25 176.2(13) . . . . ?
C28 C29 C30 C31 176.3(13) . . . . ?
C28 C29 C34 O8 4.8(19) . . . . ?
C28 C29 C34 C33 -178.7(13) . . . . ?
C29 C30 C31 O7 -180.0(11) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C30 C29 C34 O8 179.7(12) . . . . ?
C30 C29 C34 C33 -4(2) . . . . ?
C30 C31 C32 C33 5(2) . . . . ?
C30 C31 C32 C37 -176.7(14) . . . . ?
C31 C32 C33 C34 -7(2) . . . . ?
C31 C32 C37 C38 85.0(17) . . . . ?
C32 C33 C34 O8 -177.3(12) . . . . ?
C32 C33 C34 C29 6(2) . . . . ?
C32 C37 C38 C39 -91.4(15) . . . . ?
C32 C37 C38 C43 78.9(17) . . . . ?
C33 C32 C37 C38 -96.8(15) . . . . ?
C34 C29 C30 C31 2(2) . . . . ?
C35 O7 C31 C30 -0.7(19) . . . . ?
C35 O7 C31 C32 -178.6(12) . . . . ?
C36 O8 C34 C29 166.0(13) . . . . ?
C36 O8 C34 C33 -10.5(19) . . . . ?
C37 C32 C33 C34 174.8(13) . . . . ?
C37 C38 C39 C40 177.9(14) . . . . ?
C37 C38 C43 C42 -172.6(12) . . . . ?
C37 C38 C43 C56 13(2) . . . . ?
C38 C39 C40 C41 -8(2) . . . . ?
C38 C39 C40 C44 178.8(13) . . . . ?
C38 C43 C56 C57 49.6(19) . . . . ?
C38 C43 C56 C61 -134.1(14) . . . . ?
C39 C38 C43 C42 -2.6(18) . . . . ?
C39 C38 C43 C56 -177.2(12) . . . . ?
C39 C40 C41 C1 -176.4(13) . . . . ?
C39 C40 C41 C42 5.2(18) . . . . ?
C39 C40 C44 C45 -119.7(16) . . . . ?
C39 C40 C44 C49 52.4(19) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C40 C44 C45 C46 177.4(12) . . . . ?
C40 C44 C49 C48 -176.3(11) . . . . ?
C41 C1 C2 C3 -86.6(15) . . . . ?
C41 C1 C2 C7 92.9(15) . . . . ?
C41 C40 C44 C45 67.5(18) . . . . ?
C41 C40 C44 C49 -120.4(14) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C41 C42 C43 C56 175.1(13) . . . . ?
C42 C43 C56 C57 -124.8(14) . . . . ?
C42 C43 C56 C61 51.5(18) . . . . ?
C43 C38 C39 C40 7(2) . . . . ?
C43 C56 C57 C58 -178.5(13) . . . . ?
C43 C56 C61 C60 179.5(13) . . . . ?
C44 C40 C41 C1 -3(2) . . . . ?
C44 C40 C41 C42 178.3(12) . . . . ?
C44 C45 C46 C47 -6(2) . . . . ?
C45 C44 C49 C48 -4.0(19) . . . . ?
C45 C46 C47 C48 4(2) . . . . ?
C45 C46 C47 C50 -170.6(12) . . . . ?
C46 C47 C48 C49 -4(2) . . . . ?
C46 C47 C50 O9 70(2) . . . . ?
C46 C47 C50 N1 -106.8(17) . . . . ?
C47 C48 C49 C44 3(2) . . . . ?
C48 C47 C50 O9 -104(2) . . . . ?
C48 C47 C50 N1 79(2) . . . . ?
C49 C44 C45 C46 6(2) . . . . ?
C50 N1 C51 C52 -162.0(15) . . . . ?
C50 N1 C54 C53 -179.2(16) . . . . ?
C50 N1 C54 C55 -55(2) . . . . ?
C50 C47 C48 C49 170.7(14) . . . . ?
C51 N1 C50 O9 179.7(14) . . . . ?
C51 N1 C50 C47 -3(2) . . . . ?
C51 N1 C54 C53 2.4(17) . . . . ?
C51 N1 C54 C55 126.2(16) . . . . ?
C51 C52 C53 C54 33.9(18) . . . . ?
C52 C53 C54 N1 -20.7(18) . . . . ?
C52 C53 C54 C55 -142.4(16) . . . . ?
C53 C54 C55 O10 -158.2(17) . . . . ?
C54 N1 C50 O9 1(3) . . . . ?
C54 N1 C50 C47 178.6(16) . . . . ?
C54 N1 C51 C52 16.6(18) . . . . ?
C56 C57 C58 C59 -8.3(19) . . . . ?
C57 C56 C61 C60 -4.0(18) . . . . ?
C57 C58 C59 C60 11(2) . . . . ?
C57 C58 C59 C62 -179.3(13) . . . . ?
C58 C59 C60 C61 -10(2) . . . . ?
C58 C59 C62 O11 -133.0(15) . . . . ?
C58 C59 C62 N2 49(2) . . . . ?
C59 C60 C61 C56 7(2) . . . . ?
C60 C59 C62 O11 37(2) . . . . ?
C60 C59 C62 N2 -140.8(15) . . . . ?
C61 C56 C57 C58 5.1(18) . . . . ?
C62 N2 C63 C64 165.1(15) . . . . ?
C62 N2 C66 C65 170.6(13) . . . . ?
C62 N2 C66 C67 -66.9(18) . . . . ?
C62 C59 C60 C61 179.6(13) . . . . ?
C63 N2 C62 O11 -174.2(14) . . . . ?
C63 N2 C62 C59 4(2) . . . . ?
C63 N2 C66 C65 -18.3(14) . . . . ?
C63 N2 C66 C67 104.2(14) . . . . ?
C63 C64 C65 C66 -39.1(17) . . . . ?
C64 C65 C66 N2 33.5(14) . . . . ?
C64 C65 C66 C67 -87.4(16) . . . . ?
C65 C66 C67 O12 61.5(19) . . . . ?
C66 N2 C62 O11 -5(2) . . . . ?
C66 N2 C62 C59 172.8(12) . . . . ?
C66 N2 C63 C64 -5.1(15) . . . . ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.


Total solvent accessible volume / cell = 637.2 Ang³ [19.5%]
Total electron count / cell = 161.2
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.345 0.389 0.778 318.6 100.2 ?
2 -0.375 0.169 0.222 318.6 100.1 ?

# start Validation Reply Form
_vrf_THETM01_cu_n2316_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite long exposure times, the crystal did not exhibit observable intensity
 to a resolution higher than 1.06 Angstroms.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 995696'
