# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_200330cq_1_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2014868'
loop_
_audit_author_name
_audit_author_address
'Qiong Chen'
;Zhejiang University
China
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Cl), 2(C54 H52 N6 O7), 12(H2 O)'
_chemical_formula_sum            'C108 H128 Cl4 N12 O26'
_chemical_formula_weight         2152.02
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6939(9)
_cell_length_b                   19.0018(12)
_cell_length_c                   50.945(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.412(4)
_cell_angle_gamma                90
_cell_volume                     13256.0(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8808
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.75
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1701 before and 0.0919 after correction. The Ratio of minimum to maximum transmission is 0.5819. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1553
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            122205
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        48.177
_diffrn_reflns_theta_max         48.177
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5664
_reflns_number_total             18873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         18873
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.2392
_refine_ls_R_factor_gt           0.1224
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3055
_refine_ls_wR_factor_ref         0.3812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C89-C106 = C105-C104 = C36-C35 = C38-C37 = C40-C39 = C103-C102
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O13 \\sim C104 \\sim C105 \\sim O14 \\sim C106 \\sim C89 \\sim O11: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
O7 \\sim C40 \\sim C39 \\sim O6 \\sim C38 \\sim C37 \\sim O5 \\sim C36 \\sim
C35 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) Cl5(0.5) Cl6(0.5) Cl7(0.5)
5.a Free rotating group:
 O26(H26A,H26B), O15(H15A,H15B), O16(H16A,H16B), O17(H17C,H17D), O18(H18A,
 H18B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B),
 O23(H23A,H23B), O24(H24A,H24B), O25(H25A,H25B)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C66(H66A,H66B), C71(H71A,H71B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C102(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F), C105(H10G,
 H10H), C106(H10I,H10J)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C30(H30), C31(H31), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  N7(H7), N12(H12), C56(H56), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64),
 C65(H65), C68(H68), C69(H69), C72(H72), C73(H73), C75(H75), C76(H76), C78(H78),
  C79(H79), C81(H81), C84(H84), C85(H85), C90(H90), C91(H91), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C99(H99), C100(H100),
 C107(H107), C108(H108)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.850720 -0.127940 0.429390 0.108(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.355220 -0.028650 0.054020 0.0402(10) Uani 0.5 1 d . . P . .
Cl3 Cl 0.351240 0.370670 0.429230 0.102(2) Uani 0.5 1 d . . P . .
Cl4 Cl 0.854520 0.471290 0.053410 0.1456(17) Uani 1 1 d . . . . .
Cl5 Cl 1.012590 0.390100 0.023530 0.105(2) Uani 0.5 1 d . . P . .
Cl6 Cl 0.359400 -0.023710 0.109080 0.0770(18) Uani 0.5 1 d . . P . .
Cl7 Cl 0.488140 0.389670 0.476520 0.101(2) Uani 0.5 1 d . . P . .
O1 O 0.377460 0.277110 0.291050 0.0512(18) Uani 1 1 d . . . . .
O2 O 0.874540 0.278230 0.292770 0.0504(18) Uani 1 1 d . . . . .
O3 O 0.880580 0.136320 0.405410 0.0483(18) Uani 1 1 d . . . . .
O4 O 0.800590 0.063790 0.452650 0.066(2) Uani 1 1 d . U . . .
O5 O 0.644860 0.100880 0.479990 0.117(3) Uani 1 1 d . U . . .
O6 O 0.478090 0.079200 0.446360 0.143(3) Uani 1 1 d . U . . .
O7 O 0.369390 0.142640 0.404470 0.090(3) Uani 1 1 d . U . . .
N1 N 0.376950 0.163430 0.278650 0.041(2) Uani 1 1 d . . . . .
H1 H 0.378275 0.118473 0.282784 0.049 Uiso 1 1 calc R . . . .
N2 N 0.375020 0.184880 0.253000 0.040(2) Uani 1 1 d . . . . .
N3 N 0.380050 0.257200 0.074330 0.049(2) Uani 1 1 d . . . . .
N4 N 0.853700 0.252740 0.074100 0.047(2) Uani 1 1 d . . . . .
N5 N 0.875070 0.188010 0.253820 0.041(2) Uani 1 1 d . . . . .
N6 N 0.875520 0.165790 0.279140 0.0376(19) Uani 1 1 d . . . . .
H6 H 0.876584 0.120631 0.282961 0.045 Uiso 1 1 calc R . . . .
C1 C 0.376750 0.213480 0.297300 0.042(2) Uani 1 1 d . . . . .
C2 C 0.375220 0.137450 0.235100 0.043(3) Uani 1 1 d . . . . .
H2 H 0.376557 0.089212 0.239989 0.052 Uiso 1 1 calc R . . . .
C3 C 0.373440 0.156230 0.207530 0.040(2) Uani 1 1 d . . . . .
C4 C 0.374410 0.227890 0.199690 0.036(2) Uani 1 1 d . . . . .
H4 H 0.376409 0.264135 0.212527 0.044 Uiso 1 1 calc R . . . .
C5 C 0.372460 0.244500 0.173650 0.043(2) Uani 1 1 d . . . . .
H5 H 0.374316 0.292755 0.168802 0.052 Uiso 1 1 calc R . . . .
C6 C 0.367860 0.193920 0.153740 0.040(2) Uani 1 1 d . . . . .
C7 C 0.369210 0.214360 0.126400 0.038(2) Uani 1 1 d . . . . .
C8 C 0.380580 0.167080 0.106160 0.041(2) Uani 1 1 d . . . . .
H8 H 0.384706 0.118253 0.110020 0.050 Uiso 1 1 calc R . . . .
C9 C 0.386190 0.189380 0.080030 0.048(3) Uani 1 1 d . . . . .
H9 H 0.394402 0.155850 0.066391 0.057 Uiso 1 1 calc R . . . .
C10 C 0.362880 0.304300 0.093530 0.051(3) Uani 1 1 d . . . . .
H10 H 0.354721 0.352569 0.089179 0.061 Uiso 1 1 calc R . . . .
C11 C 0.357210 0.284270 0.118390 0.052(3) Uani 1 1 d . . . . .
H11 H 0.344423 0.318940 0.131353 0.062 Uiso 1 1 calc R . . . .
C12 C 0.404780 0.280600 0.047290 0.065(3) Uani 1 1 d . . . . .
H12A H 0.378650 0.246607 0.034295 0.078 Uiso 1 1 calc R . . . .
H12B H 0.375032 0.327147 0.043729 0.078 Uiso 1 1 calc R . . . .
C13 C 0.512820 0.285260 0.044960 0.049(3) Uani 1 1 d . . . . .
C14 C 0.561050 0.240760 0.029070 0.057(3) Uani 1 1 d . . . . .
H14 H 0.524915 0.210641 0.017722 0.069 Uiso 1 1 calc R . . . .
C15 C 0.663040 0.237870 0.028890 0.052(3) Uani 1 1 d . . . . .
H15 H 0.695783 0.204758 0.018102 0.062 Uiso 1 1 calc R . . . .
C16 C 0.715610 0.283630 0.044550 0.047(3) Uani 1 1 d . . . . .
C17 C 0.824780 0.275310 0.046850 0.055(3) Uani 1 1 d . . . . .
H17A H 0.847257 0.239764 0.034035 0.067 Uiso 1 1 calc R . . . .
H17B H 0.856841 0.320587 0.042649 0.067 Uiso 1 1 calc R . . . .
C18 C 0.880820 0.299660 0.092070 0.052(3) Uani 1 1 d . . . . .
H18 H 0.892811 0.346887 0.086892 0.062 Uiso 1 1 calc R . . . .
C19 C 0.891620 0.281550 0.117460 0.049(3) Uani 1 1 d . . . . .
H19 H 0.911256 0.316262 0.129837 0.059 Uiso 1 1 calc R . . . .
C20 C 0.874300 0.211660 0.126160 0.038(2) Uani 1 1 d . . . . .
C21 C 0.852030 0.163260 0.106760 0.045(3) Uani 1 1 d . . . . .
H21 H 0.843848 0.115187 0.111368 0.054 Uiso 1 1 calc R . . . .
C22 C 0.841320 0.183400 0.080610 0.048(3) Uani 1 1 d . . . . .
H22 H 0.825682 0.149587 0.067503 0.058 Uiso 1 1 calc R . . . .
C23 C 0.876640 0.193790 0.154170 0.039(2) Uani 1 1 d . . . . .
C24 C 0.874160 0.245340 0.174040 0.043(2) Uani 1 1 d . . . . .
H24 H 0.872135 0.293419 0.168952 0.052 Uiso 1 1 calc R . . . .
C25 C 0.874500 0.230410 0.199310 0.044(3) Uani 1 1 d . . . . .
H25 H 0.873732 0.267652 0.211748 0.052 Uiso 1 1 calc R . . . .
C26 C 0.875990 0.159820 0.208250 0.038(2) Uani 1 1 d . . . . .
C27 C 0.874430 0.140900 0.236150 0.045(3) Uani 1 1 d . . . . .
H27 H 0.872919 0.092693 0.241073 0.054 Uiso 1 1 calc R . . . .
C28 C 0.874290 0.214910 0.298330 0.042(3) Uani 1 1 d . . . . .
C29 C 0.877090 0.190980 0.326310 0.036(2) Uani 1 1 d . . . . .
C30 C 0.876540 0.241650 0.346240 0.042(2) Uani 1 1 d . . . . .
H30 H 0.875637 0.290144 0.341709 0.050 Uiso 1 1 calc R . . . .
C31 C 0.877280 0.222590 0.372120 0.044(3) Uani 1 1 d . . . . .
H31 H 0.875499 0.257784 0.385352 0.053 Uiso 1 1 calc R . . . .
C32 C 0.880690 0.150610 0.379290 0.043(3) Uani 1 1 d . . . . .
C33 C 0.891940 0.063050 0.412810 0.050(3) Uani 1 1 d . . . . .
H33A H 0.952876 0.043960 0.405269 0.060 Uiso 1 1 calc R . . . .
H33B H 0.836357 0.035190 0.405888 0.060 Uiso 1 1 calc R . . . .
C34 C 0.895630 0.057800 0.442010 0.054(3) Uani 1 1 d . . . . .
H34A H 0.924467 0.012028 0.447174 0.064 Uiso 1 1 calc R . . . .
H34B H 0.937725 0.095668 0.449171 0.064 Uiso 1 1 calc R . . . .
C35 C 0.797410 0.050470 0.479980 0.066(3) Uani 1 1 d D U . . .
H35A H 0.837888 0.085700 0.489363 0.079 Uiso 1 1 calc R . . . .
H35B H 0.825000 0.003296 0.483644 0.079 Uiso 1 1 calc R . . . .
C36 C 0.695830 0.053770 0.489750 0.095(3) Uani 1 1 d D U . . .
H36A H 0.663883 0.007937 0.486275 0.114 Uiso 1 1 calc R . . . .
H36B H 0.697962 0.060510 0.509015 0.114 Uiso 1 1 calc R . . . .
C37 C 0.544930 0.104590 0.487010 0.112(4) Uani 1 1 d D U . . .
H37A H 0.525722 0.154747 0.485977 0.135 Uiso 1 1 calc R . . . .
H37B H 0.540852 0.090898 0.505720 0.135 Uiso 1 1 calc R . . . .
C38 C 0.472110 0.065580 0.473330 0.135(4) Uani 1 1 d D U . . .
H38A H 0.481516 0.014664 0.476602 0.162 Uiso 1 1 calc R . . . .
H38B H 0.406655 0.078963 0.479774 0.162 Uiso 1 1 calc R . . . .
C39 C 0.379320 0.049800 0.440760 0.143(4) Uani 1 1 d D U . . .
H39A H 0.374977 -0.000801 0.445231 0.172 Uiso 1 1 calc R . . . .
H39B H 0.327272 0.076125 0.449906 0.172 Uiso 1 1 calc R . . . .
C40 C 0.376980 0.061700 0.412350 0.121(4) Uani 1 1 d D U . . .
H40A H 0.320411 0.036256 0.404733 0.146 Uiso 1 1 calc R . . . .
H40B H 0.436924 0.041666 0.404580 0.146 Uiso 1 1 calc R . . . .
C41 C 0.374240 0.153240 0.378070 0.056(3) Uani 1 1 d . . . . .
C42 C 0.374490 0.225380 0.370160 0.053(3) Uani 1 1 d . . . . .
H42 H 0.372174 0.261483 0.383040 0.064 Uiso 1 1 calc R . . . .
C43 C 0.378000 0.242440 0.344490 0.043(3) Uani 1 1 d . . . . .
H43 H 0.381381 0.290621 0.339603 0.052 Uiso 1 1 calc R . . . .
C44 C 0.376770 0.190410 0.324700 0.039(2) Uani 1 1 d . . . . .
C45 C 0.375700 0.121000 0.332610 0.047(3) Uani 1 1 d . . . . .
H45 H 0.375983 0.084490 0.319872 0.056 Uiso 1 1 calc R . . . .
C46 C 0.374200 0.104230 0.359320 0.053(3) Uani 1 1 d . . . . .
H46 H 0.373110 0.056069 0.364314 0.063 Uiso 1 1 calc R . . . .
C47 C 0.880530 0.099950 0.359710 0.045(3) Uani 1 1 d . . . . .
H47 H 0.881933 0.051503 0.364302 0.054 Uiso 1 1 calc R . . . .
C48 C 0.878320 0.119570 0.333240 0.044(3) Uani 1 1 d . . . . .
H48 H 0.877653 0.084486 0.319955 0.053 Uiso 1 1 calc R . . . .
C49 C 0.877070 0.107350 0.188960 0.043(2) Uani 1 1 d . . . . .
H49 H 0.877703 0.059471 0.194326 0.051 Uiso 1 1 calc R . . . .
C50 C 0.877250 0.122320 0.162630 0.042(2) Uani 1 1 d . . . . .
H50 H 0.877778 0.085275 0.150109 0.050 Uiso 1 1 calc R . . . .
C51 C 0.664990 0.331710 0.059940 0.054(3) Uani 1 1 d . . . . .
H51 H 0.700254 0.363852 0.070693 0.065 Uiso 1 1 calc R . . . .
C52 C 0.566270 0.333250 0.059780 0.058(3) Uani 1 1 d . . . . .
H52 H 0.533067 0.367568 0.069926 0.070 Uiso 1 1 calc R . . . .
C53 C 0.369090 0.122410 0.161910 0.045(3) Uani 1 1 d . . . . .
H53 H 0.369330 0.086105 0.149090 0.054 Uiso 1 1 calc R . . . .
C54 C 0.369940 0.105000 0.188170 0.045(3) Uani 1 1 d . . . . .
H54 H 0.368086 0.056817 0.193117 0.054 Uiso 1 1 calc R . . . .
O8 O 1.121400 0.278200 0.208880 0.0535(19) Uani 1 1 d . . . . .
O9 O 0.625780 0.278630 0.206970 0.0489(18) Uani 1 1 d . . . . .
O10 O 0.619170 0.136700 0.094670 0.0483(18) Uani 1 1 d . . . . .
O11 O 0.698810 0.063820 0.047180 0.063(2) Uani 1 1 d . U . . .
O12 O 1.130840 0.142270 0.095650 0.077(2) Uani 1 1 d . . . . .
O13 O 1.022740 0.079600 0.053710 0.136(4) Uani 1 1 d . U . . .
O14 O 0.851890 0.104790 0.019510 0.115(3) Uani 1 1 d . U . . .
O26 O 1.081980 0.234270 0.051120 0.175(5) Uani 1 1 d . . . . .
H26A H 1.088760 0.204830 0.064090 0.263 Uiso 1 1 d G . . . .
H26B H 1.088750 0.275540 0.058280 0.263 Uiso 1 1 d G . . . .
N7 N 1.122990 0.163590 0.221460 0.0390(19) Uani 1 1 d . . . . .
H7 H 1.123177 0.118646 0.217294 0.047 Uiso 1 1 calc R . . . .
N8 N 1.123530 0.184790 0.247270 0.041(2) Uani 1 1 d . . . . .
N9 N 1.118530 0.257030 0.425790 0.050(2) Uani 1 1 d . . . . .
N10 N 0.646960 0.252300 0.426340 0.048(2) Uani 1 1 d . . . . .
N11 N 0.624470 0.188530 0.246500 0.040(2) Uani 1 1 d . . . . .
N12 N 0.625330 0.165900 0.220380 0.041(2) Uani 1 1 d . . . . .
H12 H 0.626404 0.120731 0.216580 0.050 Uiso 1 1 calc R . . . .
C55 C 1.122150 0.214640 0.202380 0.043(3) Uani 1 1 d . . . . .
C56 C 1.126170 0.136530 0.265030 0.040(2) Uani 1 1 d . . . . .
H56 H 1.127462 0.088339 0.260080 0.048 Uiso 1 1 calc R . . . .
C57 C 1.127170 0.155810 0.292600 0.039(2) Uani 1 1 d . . . . .
C58 C 1.125970 0.226740 0.299960 0.045(3) Uani 1 1 d . . . . .
H58 H 1.124481 0.262434 0.286906 0.053 Uiso 1 1 calc R . . . .
C59 C 1.126950 0.244790 0.326170 0.043(2) Uani 1 1 d . . . . .
H59 H 1.125220 0.293050 0.331015 0.051 Uiso 1 1 calc R . . . .
C60 C 1.130430 0.193510 0.345640 0.037(2) Uani 1 1 d . . . . .
C61 C 1.131370 0.214390 0.373590 0.043(2) Uani 1 1 d . . . . .
C62 C 1.120210 0.165830 0.394440 0.045(3) Uani 1 1 d . . . . .
H62 H 1.117501 0.116894 0.390686 0.055 Uiso 1 1 calc R . . . .
C63 C 1.113320 0.187930 0.419670 0.052(3) Uani 1 1 d . . . . .
H63 H 1.104695 0.154302 0.433256 0.062 Uiso 1 1 calc R . . . .
C64 C 1.136350 0.303200 0.406650 0.057(3) Uani 1 1 d . . . . .
H64 H 1.145442 0.351250 0.411202 0.069 Uiso 1 1 calc R . . . .
C65 C 1.141960 0.284880 0.381420 0.054(3) Uani 1 1 d . . . . .
H65 H 1.153295 0.320065 0.368549 0.064 Uiso 1 1 calc R . . . .
C66 C 1.095790 0.281390 0.452760 0.063(3) Uani 1 1 d . . . . .
H66A H 1.124885 0.328394 0.455833 0.076 Uiso 1 1 calc R . . . .
H66B H 1.123689 0.248277 0.465808 0.076 Uiso 1 1 calc R . . . .
C67 C 0.987050 0.285080 0.455730 0.051(3) Uani 1 1 d . . . . .
C68 C 0.936990 0.239250 0.471100 0.056(3) Uani 1 1 d . . . . .
H68 H 0.972156 0.207453 0.482019 0.067 Uiso 1 1 calc R . . . .
C69 C 0.834190 0.237880 0.471190 0.049(3) Uani 1 1 d . . . . .
H69 H 0.800557 0.206273 0.482395 0.058 Uiso 1 1 calc R . . . .
C70 C 0.782830 0.282460 0.455000 0.049(3) Uani 1 1 d . . . . .
C71 C 0.672020 0.275170 0.453220 0.056(3) Uani 1 1 d . . . . .
H71A H 0.648914 0.240050 0.466116 0.067 Uiso 1 1 calc R . . . .
H71B H 0.640442 0.320836 0.457092 0.067 Uiso 1 1 calc R . . . .
C72 C 0.660140 0.183320 0.419290 0.046(3) Uani 1 1 d . . . . .
H72 H 0.678446 0.149701 0.432220 0.055 Uiso 1 1 calc R . . . .
C73 C 0.647390 0.162880 0.394260 0.045(3) Uani 1 1 d . . . . .
H73 H 0.652819 0.114420 0.389924 0.054 Uiso 1 1 calc R . . . .
C74 C 0.626060 0.212150 0.374280 0.043(2) Uani 1 1 d . . . . .
C75 C 0.608250 0.280500 0.382150 0.048(3) Uani 1 1 d . . . . .
H75 H 0.587472 0.314904 0.369786 0.057 Uiso 1 1 calc R . . . .
C76 C 0.621050 0.298050 0.408180 0.049(3) Uani 1 1 d . . . . .
H76 H 0.610663 0.345536 0.413282 0.059 Uiso 1 1 calc R . . . .
C77 C 0.623580 0.194380 0.345740 0.039(2) Uani 1 1 d . . . . .
C78 C 0.625710 0.245740 0.326480 0.041(2) Uani 1 1 d . . . . .
H78 H 0.626806 0.293755 0.331670 0.049 Uiso 1 1 calc R . . . .
C79 C 0.626290 0.230330 0.300670 0.040(2) Uani 1 1 d . . . . .
H79 H 0.627960 0.267347 0.288147 0.048 Uiso 1 1 calc R . . . .
C80 C 0.624450 0.160050 0.292080 0.041(2) Uani 1 1 d . . . . .
C81 C 0.625330 0.140220 0.264130 0.041(2) Uani 1 1 d . . . . .
H81 H 0.626525 0.092028 0.259180 0.049 Uiso 1 1 calc R . . . .
C82 C 0.624490 0.214200 0.201290 0.042(2) Uani 1 1 d . . . . .
C83 C 0.624630 0.189090 0.173880 0.036(2) Uani 1 1 d . . . . .
C84 C 0.623420 0.240190 0.153820 0.040(2) Uani 1 1 d . . . . .
H84 H 0.623712 0.288623 0.158445 0.049 Uiso 1 1 calc R . . . .
C85 C 0.621830 0.221710 0.127760 0.045(3) Uani 1 1 d . . . . .
H85 H 0.621806 0.256622 0.114412 0.054 Uiso 1 1 calc R . . . .
C86 C 0.620240 0.149830 0.121370 0.043(3) Uani 1 1 d . . . . .
C87 C 0.609440 0.062520 0.087310 0.050(3) Uani 1 1 d . . . . .
H87A H 0.549712 0.042524 0.095211 0.060 Uiso 1 1 calc R . . . .
H87B H 0.666367 0.035624 0.093966 0.060 Uiso 1 1 calc R . . . .
C88 C 0.603650 0.056730 0.057890 0.051(3) Uani 1 1 d . . . . .
H88A H 0.575737 0.010531 0.052895 0.061 Uiso 1 1 calc R . . . .
H88B H 0.560474 0.094053 0.050795 0.061 Uiso 1 1 calc R . . . .
C89 C 0.700940 0.050650 0.020130 0.062(3) Uani 1 1 d D U . . .
H89A H 0.663453 0.087306 0.010615 0.074 Uiso 1 1 calc R . . . .
H89B H 0.670880 0.004365 0.016288 0.074 Uiso 1 1 calc R . . . .
C90 C 0.620360 0.100200 0.140570 0.044(3) Uani 1 1 d . . . . .
H90 H 0.619466 0.051704 0.136042 0.053 Uiso 1 1 calc R . . . .
C91 C 0.621790 0.120210 0.166870 0.046(3) Uani 1 1 d . . . . .
H91 H 0.620760 0.085055 0.180124 0.055 Uiso 1 1 calc R . . . .
C92 C 0.622870 0.106190 0.311180 0.045(3) Uani 1 1 d . . . . .
H92 H 0.622094 0.058236 0.305909 0.054 Uiso 1 1 calc R . . . .
C93 C 0.622460 0.123070 0.337160 0.042(2) Uani 1 1 d . . . . .
H93 H 0.621403 0.086436 0.349845 0.050 Uiso 1 1 calc R . . . .
C94 C 0.831060 0.330010 0.440420 0.059(3) Uani 1 1 d . . . . .
H94 H 0.794943 0.362515 0.430030 0.071 Uiso 1 1 calc R . . . .
C95 C 0.932780 0.332670 0.440210 0.059(3) Uani 1 1 d . . . . .
H95 H 0.965372 0.366399 0.429656 0.071 Uiso 1 1 calc R . . . .
C96 C 1.131920 0.122380 0.338100 0.044(2) Uani 1 1 d . . . . .
H96 H 1.133797 0.086232 0.350976 0.052 Uiso 1 1 calc R . . . .
C97 C 1.130610 0.105660 0.311540 0.044(2) Uani 1 1 d . . . . .
H97 H 1.132174 0.057553 0.306484 0.052 Uiso 1 1 calc R . . . .
C98 C 1.122090 0.191440 0.174900 0.039(2) Uani 1 1 d . . . . .
C99 C 1.122050 0.243490 0.155430 0.044(3) Uani 1 1 d . . . . .
H99 H 1.120780 0.291823 0.160184 0.053 Uiso 1 1 calc R . . . .
C100 C 1.123870 0.224200 0.129210 0.061(3) Uani 1 1 d . . . . .
H100 H 1.123712 0.259654 0.116062 0.073 Uiso 1 1 calc R . . . .
C101 C 1.125930 0.153570 0.121820 0.053(3) Uani 1 1 d . . . . .
C102 C 1.117490 0.061490 0.087750 0.171(9) Uani 1 1 d D . . . .
H10A H 1.170396 0.033023 0.095769 0.205 Uiso 1 1 calc R . . . .
H10B H 1.054268 0.043816 0.094366 0.205 Uiso 1 1 calc R . . . .
C103 C 1.120360 0.054720 0.058700 0.208(10) Uani 1 1 d D . . . .
H10C H 1.170559 0.085329 0.050721 0.250 Uiso 1 1 calc R . . . .
H10D H 1.129789 0.005442 0.052941 0.250 Uiso 1 1 calc R . . . .
C104 C 1.026010 0.064100 0.026180 0.124(4) Uani 1 1 d D U . . .
H10E H 1.092118 0.073961 0.019354 0.149 Uiso 1 1 calc R . . . .
H10F H 1.011431 0.013676 0.023227 0.149 Uiso 1 1 calc R . . . .
C105 C 0.955980 0.106410 0.012790 0.107(4) Uani 1 1 d D U . . .
H10G H 0.960552 0.094534 -0.006082 0.128 Uiso 1 1 calc R . . . .
H10H H 0.977741 0.155861 0.014624 0.128 Uiso 1 1 calc R . . . .
C106 C 0.806540 0.051100 0.011240 0.095(3) Uani 1 1 d D U . . .
H10I H 0.839654 0.008170 0.017786 0.114 Uiso 1 1 calc R . . . .
H10J H 0.808431 0.050244 -0.008180 0.114 Uiso 1 1 calc R . . . .
C107 C 1.125500 0.102110 0.140930 0.055(3) Uani 1 1 d . . . . .
H107 H 1.126874 0.053833 0.136100 0.066 Uiso 1 1 calc R . . . .
C108 C 1.123070 0.120950 0.167060 0.050(3) Uani 1 1 d . . . . .
H108 H 1.122036 0.085117 0.180059 0.060 Uiso 1 1 calc R . . . .
O15 O 0.859180 0.476580 0.108530 0.0566(19) Uani 1 1 d . . . . .
H15A H 0.814110 0.460340 0.118840 0.085 Uiso 1 1 d G . . . .
H15B H 0.911850 0.485130 0.117630 0.085 Uiso 1 1 d G . . . .
O16 O 0.498780 0.330460 0.249000 0.0576(19) Uani 1 1 d . . . . .
H16A H 0.456690 0.302120 0.256130 0.086 Uiso 1 1 d G . . . .
H16B H 0.538960 0.302840 0.240780 0.086 Uiso 1 1 d G . . . .
O17 O 0.749810 0.330790 0.249900 0.0631(15) Uani 1 1 d . . . . .
H17C H 0.700930 0.306050 0.243980 0.095 Uiso 1 1 d G . . . .
H17D H 0.783910 0.301270 0.259260 0.095 Uiso 1 1 d G . . . .
O18 O 0.249990 0.330410 0.249770 0.0631(15) Uani 1 1 d . . . . .
H18A H 0.195780 0.307470 0.247180 0.095 Uiso 1 1 d G . . . .
H18B H 0.290020 0.299190 0.256190 0.095 Uiso 1 1 d G . . . .
O19 O 1.001050 0.330910 0.251100 0.0598(19) Uani 1 1 d . . . . .
H19A H 1.026870 0.315260 0.236660 0.090 Uiso 1 1 d G . . . .
H19B H 0.975620 0.293850 0.258380 0.090 Uiso 1 1 d G . . . .
O20 O 0.367490 0.104940 0.021870 0.0576(17) Uani 1 1 d . . . . .
H20A H 0.321290 0.133010 0.016510 0.086 Uiso 1 1 d G . . . .
H20B H 0.408290 0.103460 0.008880 0.086 Uiso 1 1 d G . . . .
O21 O 0.380580 0.008810 0.281570 0.112(4) Uani 1 1 d . . . . .
H21A H 0.401530 -0.006360 0.296710 0.168 Uiso 1 1 d G . . . .
H21B H 0.425020 0.001600 0.269750 0.168 Uiso 1 1 d G . . . .
O22 O 0.624530 0.014040 0.219580 0.109(3) Uani 1 1 d . . . . .
H22A H 0.609480 -0.009200 0.233690 0.164 Uiso 1 1 d G . . . .
H22B H 0.643980 -0.015210 0.207560 0.164 Uiso 1 1 d G . . . .
O23 O 0.207200 0.189370 0.010690 0.111(3) Uani 1 1 d . . . . .
H23A H 0.213710 0.201960 -0.005630 0.166 Uiso 1 1 d G . . . .
H23B H 0.245420 0.217680 0.019380 0.166 Uiso 1 1 d G . . . .
O24 O 0.873300 0.012460 0.280490 0.102(3) Uani 1 1 d . . . . .
H24A H 0.890720 0.005850 0.296760 0.153 Uiso 1 1 d G . . . .
H24B H 0.919980 -0.001290 0.270200 0.153 Uiso 1 1 d G . . . .
O25 O 0.885030 0.508730 0.281600 0.109(3) Uani 1 1 d . . . . .
H25A H 0.828360 0.488080 0.282000 0.163 Uiso 1 1 d G . . . .
H25B H 0.909420 0.505010 0.265940 0.163 Uiso 1 1 d G . . . .


_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 C1 1.2504 . ?
O2 C28 1.2361 . ?
O3 C32 1.3581 . ?
O3 C33 1.4505 . ?
O4 C34 1.4180 . ?
O4 C35 1.4161 . ?
O5 C36 1.2372 . ?
O5 C37 1.4186 . ?
O6 C38 1.4011 . ?
O6 C39 1.4891 . ?
O7 C40 1.5927 . ?
O7 C41 1.3620 . ?
N1 H1 0.8800 . ?
N1 N2 1.3689 . ?
N1 C1 1.3443 . ?
N2 C2 1.2821 . ?
N3 C9 1.3236 . ?
N3 C10 1.3477 . ?
N3 C12 1.4889 . ?
N4 C17 1.5034 . ?
N4 C18 1.3289 . ?
N4 C22 1.3695 . ?
N5 N6 1.3572 . ?
N5 C27 1.2695 . ?
N6 H6 0.8800 . ?
N6 C28 1.3518 . ?
C1 C44 1.4631 . ?
C2 H2 0.9500 . ?
C2 C3 1.4492 . ?
C3 C4 1.4191 . ?
C3 C54 1.3864 . ?
C4 H4 0.9500 . ?
C4 C5 1.3637 . ?
C5 H5 0.9500 . ?
C5 C6 1.3984 . ?
C6 C7 1.4462 . ?
C6 C53 1.4212 . ?
C7 C8 1.3773 . ?
C7 C11 1.3990 . ?
C8 H8 0.9500 . ?
C8 C9 1.3996 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.3253 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.4877 . ?
C13 C14 1.3469 . ?
C13 C52 1.3890 . ?
C14 H14 0.9500 . ?
C14 C15 1.3978 . ?
C15 H15 0.9500 . ?
C15 C16 1.3793 . ?
C16 C17 1.5070 . ?
C16 C51 1.3920 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3456 . ?
C19 H19 0.9500 . ?
C19 C20 1.4205 . ?
C20 C21 1.3825 . ?
C20 C23 1.4669 . ?
C21 H21 0.9500 . ?
C21 C22 1.3928 . ?
C22 H22 0.9500 . ?
C23 C24 1.4092 . ?
C23 C50 1.4248 . ?
C24 H24 0.9500 . ?
C24 C25 1.3182 . ?
C25 H25 0.9500 . ?
C25 C26 1.4167 . ?
C26 C27 1.4664 . ?
C26 C49 1.4001 . ?
C27 H27 0.9500 . ?
C28 C29 1.4964 . ?
C29 C30 1.3993 . ?
C29 C48 1.4022 . ?
C30 H30 0.9500 . ?
C30 C31 1.3673 . ?
C31 H31 0.9500 . ?
C31 C32 1.4164 . ?
C32 C47 1.3862 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.4914 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.4821 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.4211 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.4650 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.4288 . ?
C41 C46 1.3341 . ?
C42 H42 0.9500 . ?
C42 C43 1.3485 . ?
C43 H43 0.9500 . ?
C43 C44 1.4121 . ?
C44 C45 1.3792 . ?
C45 H45 0.9500 . ?
C45 C46 1.3978 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.3992 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.3712 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.3521 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.3781 . ?
C54 H54 0.9500 . ?
O8 C55 1.2524 . ?
O9 C82 1.2581 . ?
O10 C86 1.3829 . ?
O10 C87 1.4644 . ?
O11 C88 1.4227 . ?
O11 C89 1.4011 . ?
O12 C101 1.3526 . ?
O12 C102 1.5970 . ?
O13 C103 1.4388 . ?
O13 C104 1.4341 . ?
O14 C105 1.4686 . ?
O14 C106 1.2650 . ?
O26 H26A 0.8702 . ?
O26 H26B 0.8696 . ?
N7 H7 0.8800 . ?
N7 N8 1.3752 . ?
N7 C55 1.3732 . ?
N8 C56 1.2886 . ?
N9 C63 1.3513 . ?
N9 C64 1.3355 . ?
N9 C66 1.4850 . ?
N10 C71 1.4748 . ?
N10 C72 1.3713 . ?
N10 C76 1.3164 . ?
N11 N12 1.3986 . ?
N11 C81 1.2843 . ?
N12 H12 0.8800 . ?
N12 C82 1.3372 . ?
C55 C98 1.4677 . ?
C56 H56 0.9500 . ?
C56 C57 1.4515 . ?
C57 C58 1.3991 . ?
C57 C97 1.3567 . ?
C58 H58 0.9500 . ?
C58 C59 1.3786 . ?
C59 H59 0.9500 . ?
C59 C60 1.3910 . ?
C60 C61 1.4781 . ?
C60 C96 1.4053 . ?
C61 C62 1.4161 . ?
C61 C65 1.4048 . ?
C62 H62 0.9500 . ?
C62 C63 1.3561 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.3344 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.4995 . ?
C67 C68 1.3598 . ?
C67 C95 1.4095 . ?
C68 H68 0.9500 . ?
C68 C69 1.4080 . ?
C69 H69 0.9500 . ?
C69 C70 1.3727 . ?
C70 C71 1.5258 . ?
C70 C94 1.3459 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3432 . ?
C73 H73 0.9500 . ?
C73 C74 1.4120 . ?
C74 C75 1.3815 . ?
C74 C77 1.4928 . ?
C75 H75 0.9500 . ?
C75 C76 1.3774 . ?
C76 H76 0.9500 . ?
C77 C78 1.3844 . ?
C77 C93 1.4238 . ?
C78 H78 0.9500 . ?
C78 C79 1.3472 . ?
C79 H79 0.9500 . ?
C79 C80 1.4055 . ?
C80 C81 1.4731 . ?
C80 C92 1.4124 . ?
C81 H81 0.9500 . ?
C82 C83 1.4757 . ?
C83 C84 1.4097 . ?
C83 C91 1.3572 . ?
C84 H84 0.9500 . ?
C84 C85 1.3733 . ?
C85 H85 0.9500 . ?
C85 C86 1.4042 . ?
C86 C90 1.3587 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.5044 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C106 1.5185 . ?
C90 H90 0.9500 . ?
C90 C91 1.3928 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.3619 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.3940 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.3899 . ?
C97 H97 0.9500 . ?
C98 C99 1.4007 . ?
C98 C108 1.3978 . ?
C99 H99 0.9500 . ?
C99 C100 1.3856 . ?
C100 H100 0.9500 . ?
C100 C101 1.3942 . ?
C101 C107 1.3799 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.4863 . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C105 1.4219 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3791 . ?
C108 H108 0.9500 . ?
O15 H15A 0.8699 . ?
O15 H15B 0.8699 . ?
O16 H16A 0.8701 . ?
O16 H16B 0.8700 . ?
O17 H17C 0.8701 . ?
O17 H17D 0.8700 . ?
O18 H18A 0.8701 . ?
O18 H18B 0.8699 . ?
O19 H19A 0.8708 . ?
O19 H19B 0.8698 . ?
O20 H20A 0.8700 . ?
O20 H20B 0.8696 . ?
O21 H21A 0.8701 . ?
O21 H21B 0.8701 . ?
O22 H22A 0.8697 . ?
O22 H22B 0.8702 . ?
O23 H23A 0.8703 . ?
O23 H23B 0.8695 . ?
O24 H24A 0.8700 . ?
O24 H24B 0.8698 . ?
O25 H25A 0.8700 . ?
O25 H25B 0.8700 . ?

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
C32 O3 C33 116.5 . . ?
C35 O4 C34 113.3 . . ?
C36 O5 C37 118.5 . . ?
C38 O6 C39 93.4 . . ?
C41 O7 C40 112.8 . . ?
N2 N1 H1 121.2 . . ?
C1 N1 H1 121.2 . . ?
C1 N1 N2 117.6 . . ?
C2 N2 N1 118.0 . . ?
C9 N3 C10 119.9 . . ?
C9 N3 C12 118.6 . . ?
C10 N3 C12 121.0 . . ?
C18 N4 C17 121.0 . . ?
C18 N4 C22 120.9 . . ?
C22 N4 C17 117.8 . . ?
C27 N5 N6 117.0 . . ?
N5 N6 H6 120.9 . . ?
C28 N6 N5 118.2 . . ?
C28 N6 H6 120.9 . . ?
O1 C1 N1 120.3 . . ?
O1 C1 C44 122.2 . . ?
N1 C1 C44 117.5 . . ?
N2 C2 H2 119.5 . . ?
N2 C2 C3 121.1 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.6 . . ?
C54 C3 C2 121.1 . . ?
C54 C3 C4 118.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C7 120.9 . . ?
C5 C6 C53 116.4 . . ?
C53 C6 C7 122.6 . . ?
C8 C7 C6 123.2 . . ?
C8 C7 C11 114.5 . . ?
C11 C7 C6 122.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5 . . ?
C9 C8 H8 119.3 . . ?
N3 C9 C8 120.0 . . ?
N3 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N3 C10 H10 119.5 . . ?
C11 C10 N3 121.0 . . ?
C11 C10 H10 119.5 . . ?
C7 C11 H11 118.5 . . ?
C10 C11 C7 122.9 . . ?
C10 C11 H11 118.5 . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 N3 108.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C14 C13 C12 120.2 . . ?
C14 C13 C52 118.7 . . ?
C52 C13 C12 121.1 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.5 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 119.5 . . ?
C15 C16 C51 118.7 . . ?
C51 C16 C17 121.5 . . ?
N4 C17 C16 110.9 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N4 C18 H18 119.4 . . ?
N4 C18 C19 121.3 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C23 121.2 . . ?
C21 C20 C19 115.8 . . ?
C21 C20 C23 123.0 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5 . . ?
C22 C21 H21 119.3 . . ?
N4 C22 C21 118.9 . . ?
N4 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C20 122.5 . . ?
C24 C23 C50 116.4 . . ?
C50 C23 C20 121.0 . . ?
C23 C24 H24 118.2 . . ?
C25 C24 C23 123.5 . . ?
C25 C24 H24 118.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 122.9 . . ?
C49 C26 C25 116.7 . . ?
C49 C26 C27 120.4 . . ?
N5 C27 C26 121.0 . . ?
N5 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
O2 C28 N6 120.4 . . ?
O2 C28 C29 120.9 . . ?
N6 C28 C29 118.6 . . ?
C30 C29 C28 118.8 . . ?
C30 C29 C48 118.9 . . ?
C48 C29 C28 122.3 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3 . . ?
C32 C31 H31 119.9 . . ?
O3 C32 C31 116.5 . . ?
O3 C32 C47 124.5 . . ?
C47 C32 C31 119.0 . . ?
O3 C33 H33A 109.9 . . ?
O3 C33 H33B 109.9 . . ?
O3 C33 C34 109.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O4 C34 C33 110.6 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O4 C35 H35A 109.4 . . ?
O4 C35 H35B 109.4 . . ?
O4 C35 C36 111.0 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
O5 C36 C35 115.1 . . ?
O5 C36 H36A 108.5 . . ?
O5 C36 H36B 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O5 C37 H37A 106.9 . . ?
O5 C37 H37B 106.9 . . ?
O5 C37 C38 121.7 . . ?
H37A C37 H37B 106.7 . . ?
C38 C37 H37A 106.9 . . ?
C38 C37 H37B 106.9 . . ?
O6 C38 C37 109.8 . . ?
O6 C38 H38A 109.7 . . ?
O6 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O6 C39 H39A 112.1 . . ?
O6 C39 H39B 112.1 . . ?
H39A C39 H39B 109.7 . . ?
C40 C39 O6 98.3 . . ?
C40 C39 H39A 112.1 . . ?
C40 C39 H39B 112.1 . . ?
O7 C40 H40A 108.9 . . ?
O7 C40 H40B 108.9 . . ?
C39 C40 O7 113.5 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O7 C41 C42 114.9 . . ?
C46 C41 O7 127.2 . . ?
C46 C41 C42 117.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C1 118.1 . . ?
C45 C44 C1 124.4 . . ?
C45 C44 C43 117.5 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 122.5 . . ?
C41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C32 C47 H47 119.7 . . ?
C32 C47 C48 120.6 . . ?
C48 C47 H47 119.7 . . ?
C29 C48 H48 120.0 . . ?
C47 C48 C29 120.0 . . ?
C47 C48 H48 120.0 . . ?
C26 C49 H49 118.7 . . ?
C50 C49 C26 122.6 . . ?
C50 C49 H49 118.7 . . ?
C23 C50 H50 120.2 . . ?
C49 C50 C23 119.6 . . ?
C49 C50 H50 120.2 . . ?
C16 C51 H51 119.6 . . ?
C52 C51 C16 120.8 . . ?
C52 C51 H51 119.6 . . ?
C13 C52 H52 119.6 . . ?
C51 C52 C13 120.8 . . ?
C51 C52 H52 119.6 . . ?
C6 C53 H53 119.5 . . ?
C54 C53 C6 120.9 . . ?
C54 C53 H53 119.5 . . ?
C3 C54 H54 119.3 . . ?
C53 C54 C3 121.5 . . ?
C53 C54 H54 119.3 . . ?
C86 O10 C87 115.2 . . ?
C89 O11 C88 112.7 . . ?
C101 O12 C102 113.2 . . ?
C104 O13 C103 94.0 . . ?
C106 O14 C105 114.5 . . ?
H26A O26 H26B 104.5 . . ?
N8 N7 H7 121.0 . . ?
C55 N7 H7 121.0 . . ?
C55 N7 N8 118.0 . . ?
C56 N8 N7 117.6 . . ?
C63 N9 C66 120.4 . . ?
C64 N9 C63 118.7 . . ?
C64 N9 C66 120.8 . . ?
C72 N10 C71 119.6 . . ?
C76 N10 C71 121.2 . . ?
C76 N10 C72 118.8 . . ?
C81 N11 N12 116.5 . . ?
N11 N12 H12 120.6 . . ?
C82 N12 N11 118.7 . . ?
C82 N12 H12 120.6 . . ?
O8 C55 N7 119.6 . . ?
O8 C55 C98 122.8 . . ?
N7 C55 C98 117.6 . . ?
N8 C56 H56 120.0 . . ?
N8 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.2 . . ?
C97 C57 C56 120.7 . . ?
C97 C57 C58 119.1 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 119.9 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1 . . ?
C60 C59 H59 119.5 . . ?
C59 C60 C61 119.9 . . ?
C59 C60 C96 118.6 . . ?
C96 C60 C61 121.4 . . ?
C62 C61 C60 123.2 . . ?
C65 C61 C60 122.0 . . ?
C65 C61 C62 114.8 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2 . . ?
C63 C62 H62 119.4 . . ?
N9 C63 C62 121.0 . . ?
N9 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
N9 C64 H64 118.5 . . ?
C65 C64 N9 123.0 . . ?
C65 C64 H64 118.5 . . ?
C61 C65 H65 119.5 . . ?
C64 C65 C61 121.0 . . ?
C64 C65 H65 119.5 . . ?
N9 C66 H66A 109.9 . . ?
N9 C66 H66B 109.9 . . ?
N9 C66 C67 108.8 . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
C68 C67 C66 122.2 . . ?
C68 C67 C95 117.9 . . ?
C95 C67 C66 119.6 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.5 . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.6 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 119.0 . . ?
C94 C70 C69 119.6 . . ?
C94 C70 C71 121.3 . . ?
N10 C71 C70 107.9 . . ?
N10 C71 H71A 110.1 . . ?
N10 C71 H71B 110.1 . . ?
C70 C71 H71A 110.1 . . ?
C70 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
N10 C72 H72 119.7 . . ?
C73 C72 N10 120.6 . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.2 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C77 123.7 . . ?
C75 C74 C73 116.8 . . ?
C75 C74 C77 119.5 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0 . . ?
C76 C75 H75 120.5 . . ?
N10 C76 C75 123.3 . . ?
N10 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
C78 C77 C74 122.0 . . ?
C78 C77 C93 117.0 . . ?
C93 C77 C74 121.0 . . ?
C77 C78 H78 118.7 . . ?
C79 C78 C77 122.6 . . ?
C79 C78 H78 118.7 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C80 120.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C81 122.9 . . ?
C79 C80 C92 118.3 . . ?
C92 C80 C81 118.7 . . ?
N11 C81 C80 119.5 . . ?
N11 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
O9 C82 N12 120.0 . . ?
O9 C82 C83 122.2 . . ?
N12 C82 C83 117.8 . . ?
C84 C83 C82 117.6 . . ?
C91 C83 C82 124.1 . . ?
C91 C83 C84 118.3 . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.7 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 120.9 . . ?
C84 C85 C86 118.2 . . ?
C86 C85 H85 120.9 . . ?
O10 C86 C85 113.8 . . ?
C90 C86 O10 125.6 . . ?
C90 C86 C85 120.5 . . ?
O10 C87 H87A 109.8 . . ?
O10 C87 H87B 109.8 . . ?
O10 C87 C88 109.2 . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.8 . . ?
C88 C87 H87B 109.8 . . ?
O11 C88 C87 109.5 . . ?
O11 C88 H88A 109.8 . . ?
O11 C88 H88B 109.8 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
H88A C88 H88B 108.2 . . ?
O11 C89 H89A 110.0 . . ?
O11 C89 H89B 110.0 . . ?
O11 C89 C106 108.6 . . ?
H89A C89 H89B 108.4 . . ?
C106 C89 H89A 110.0 . . ?
C106 C89 H89B 110.0 . . ?
C86 C90 H90 119.9 . . ?
C86 C90 C91 120.2 . . ?
C91 C90 H90 119.9 . . ?
C83 C91 C90 121.1 . . ?
C83 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C80 C92 H92 120.0 . . ?
C93 C92 C80 119.9 . . ?
C93 C92 H92 120.0 . . ?
C77 C93 H93 119.3 . . ?
C92 C93 C77 121.5 . . ?
C92 C93 H93 119.3 . . ?
C70 C94 H94 119.2 . . ?
C70 C94 C95 121.5 . . ?
C95 C94 H94 119.2 . . ?
C67 C95 H95 120.2 . . ?
C94 C95 C67 119.7 . . ?
C94 C95 H95 120.2 . . ?
C60 C96 H96 120.5 . . ?
C97 C96 C60 119.1 . . ?
C97 C96 H96 120.5 . . ?
C57 C97 C96 122.1 . . ?
C57 C97 H97 118.9 . . ?
C96 C97 H97 118.9 . . ?
C99 C98 C55 117.6 . . ?
C108 C98 C55 124.1 . . ?
C108 C98 C99 118.3 . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 119.7 . . ?
C100 C99 H99 120.1 . . ?
C99 C100 H100 119.5 . . ?
C99 C100 C101 121.0 . . ?
C101 C100 H100 119.5 . . ?
O12 C101 C100 114.8 . . ?
O12 C101 C107 125.7 . . ?
C107 C101 C100 119.4 . . ?
O12 C102 H10A 109.8 . . ?
O12 C102 H10B 109.8 . . ?
H10A C102 H10B 108.3 . . ?
C103 C102 O12 109.3 . . ?
C103 C102 H10A 109.8 . . ?
C103 C102 H10B 109.8 . . ?
O13 C103 C102 96.7 . . ?
O13 C103 H10C 112.4 . . ?
O13 C103 H10D 112.4 . . ?
C102 C103 H10C 112.4 . . ?
C102 C103 H10D 112.4 . . ?
H10C C103 H10D 110.0 . . ?
O13 C104 H10E 109.9 . . ?
O13 C104 H10F 109.9 . . ?
H10E C104 H10F 108.3 . . ?
C105 C104 O13 109.1 . . ?
C105 C104 H10E 109.9 . . ?
C105 C104 H10F 109.9 . . ?
O14 C105 H10G 106.9 . . ?
O14 C105 H10H 106.9 . . ?
C104 C105 O14 121.9 . . ?
C104 C105 H10G 106.9 . . ?
C104 C105 H10H 106.9 . . ?
H10G C105 H10H 106.7 . . ?
O14 C106 C89 111.8 . . ?
O14 C106 H10I 109.3 . . ?
O14 C106 H10J 109.3 . . ?
C89 C106 H10I 109.3 . . ?
C89 C106 H10J 109.3 . . ?
H10I C106 H10J 107.9 . . ?
C101 C107 H107 120.1 . . ?
C108 C107 C101 119.8 . . ?
C108 C107 H107 120.1 . . ?
C98 C108 H108 119.2 . . ?
C107 C108 C98 121.7 . . ?
C107 C108 H108 119.2 . . ?
H15A O15 H15B 109.5 . . ?
H16A O16 H16B 104.5 . . ?
H17C O17 H17D 104.5 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.5 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 109.5 . . ?
H22A O22 H22B 109.4 . . ?
H23A O23 H23B 104.5 . . ?
H24A O24 H24B 109.5 . . ?
H25A O25 H25B 109.5 . . ?

_smtbx_masks_special_details     ?
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 0.141 -0.068 0.158 335.5 84.6 ?
2 0.624 -0.090 0.378 411.1 118.7 ?
3 0.336 0.090 0.622 411.1 118.3 ?
4 -0.872 0.068 0.842 335.5 85.0 ?
5 0.026 0.410 0.122 411.1 118.2 ?
6 0.529 0.432 0.342 335.5 85.0 ?
7 -0.385 0.568 0.658 335.5 84.6 ?
8 -0.466 0.590 0.878 411.1 118.8 ?

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

data_210710cq_159c_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28cq2g
_database_code_depnum_ccdc_archive 'CCDC 2096625'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C49 H48 N6 O7, 4.5(H2 O)'
_chemical_formula_sum            'C49 H57 Cl2 N6 O11.50'
_chemical_formula_weight         984.90
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3120(12)
_cell_length_b                   20.687(2)
_cell_length_c                   26.395(3)
_cell_angle_alpha                74.272(7)
_cell_angle_beta                 81.268(8)
_cell_angle_gamma                78.693(8)
_cell_volume                     5285.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      51.41
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1733 before and 0.1065 after correction. The Ratio of minimum to maximum transmission is 0.4720. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.1958
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66904
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.175
_diffrn_reflns_theta_min         3.182
_diffrn_ambient_temperature      183.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7967
_reflns_number_total             19978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         19978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2236
_refine_ls_R_factor_gt           0.1263
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3271
_refine_ls_wR_factor_ref         0.4007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl17(0.5)
3.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O18(H18A,H18B), O19(H19A,H19B), O20(H20A,
 H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23A,H23B), O13(H13A,H13B)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C25(H25), C26(H26), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C52(H52), C54(H54), C55(H55), C58(H58), C59(H59),
  C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C70(H70), C72(H72),
 C75(H75), C76(H76), C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.000000 0.500000 0.000000 0.0736(8) Uani 1 2 d S T P . .
Cl2 Cl -0.190700 0.984100 -0.011760 0.0793(6) Uani 1 1 d . . . . .
Cl3 Cl 0.295510 -0.013460 0.480990 0.0995(8) Uani 1 1 d . . . . .
Cl4 Cl 0.022130 0.302520 0.166370 0.0942(7) Uani 1 1 d . . . . .
O1 O 0.329930 0.576040 0.431440 0.0679(13) Uani 1 1 d . . . . .
O2 O -0.025420 0.463820 0.387920 0.0642(12) Uani 1 1 d . . . . .
O3 O -0.070100 0.169890 0.538460 0.0670(13) Uani 1 1 d . . . . .
O4 O 0.057020 0.069250 0.615500 0.0761(14) Uani 1 1 d . . . . .
O5 O 0.185710 0.220040 0.708780 0.1002(19) Uani 1 1 d . . . . .
O6 O 0.176130 0.338000 0.629190 0.0920(17) Uani 1 1 d . . . . .
N1 N 0.186800 0.533900 0.395770 0.0626(15) Uani 1 1 d . . . . .
N2 N 0.206690 0.583630 0.348190 0.0662(15) Uani 1 1 d . . . . .
N3 N 0.156420 0.836160 -0.001300 0.0578(14) Uani 1 1 d . . . . .
N4 N -0.090560 0.791950 -0.031640 0.0535(13) Uani 1 1 d . . . . .
N5 N -0.078810 0.472860 0.290060 0.0639(15) Uani 1 1 d . . . . .
N6 N -0.072040 0.412020 0.329510 0.0630(15) Uani 1 1 d . . . . .
C1 C 0.251610 0.535330 0.436500 0.0635(19) Uani 1 1 d . . . . .
C2 C 0.159890 0.570590 0.309400 0.0545(16) Uani 1 1 d . . . . .
H2 H 0.119409 0.531455 0.314724 0.065 Uiso 1 1 calc R . . . .
C3 C 0.172560 0.620130 0.255690 0.0592(18) Uani 1 1 d . . . . .
C4 C 0.175720 0.594750 0.211730 0.0585(17) Uani 1 1 d . . . . .
H4 H 0.173721 0.547779 0.216331 0.070 Uiso 1 1 calc R . . . .
C5 C 0.181710 0.637190 0.161750 0.0529(16) Uani 1 1 d . . . . .
H5 H 0.185540 0.618245 0.132445 0.064 Uiso 1 1 calc R . . . .
C6 C 0.182430 0.706350 0.152060 0.0567(17) Uani 1 1 d . . . . .
C7 C 0.176510 0.751560 0.099530 0.0523(16) Uani 1 1 d . . . . .
C8 C 0.114540 0.818750 0.091410 0.0619(18) Uani 1 1 d . . . . .
H8 H 0.078356 0.836950 0.120900 0.074 Uiso 1 1 calc R . . . .
C9 C 0.105200 0.858790 0.041500 0.0643(19) Uani 1 1 d . . . . .
H9 H 0.060697 0.904455 0.036900 0.077 Uiso 1 1 calc R . . . .
C10 C 0.145420 0.880070 -0.056070 0.071(2) Uani 1 1 d . . . . .
H10A H 0.235426 0.888655 -0.072373 0.085 Uiso 1 1 calc R . . . .
H10B H 0.091052 0.924489 -0.053787 0.085 Uiso 1 1 calc R . . . .
C11 C 0.085350 0.851450 -0.091980 0.0647(18) Uani 1 1 d . . . . .
H11A H 0.134719 0.805121 -0.091288 0.078 Uiso 1 1 calc R . . . .
H11B H 0.100052 0.879674 -0.128543 0.078 Uiso 1 1 calc R . . . .
C12 C -0.063900 0.846910 -0.079670 0.0653(19) Uani 1 1 d . . . . .
H12A H -0.113696 0.891001 -0.074299 0.078 Uiso 1 1 calc R . . . .
H12B H -0.096076 0.838119 -0.110268 0.078 Uiso 1 1 calc R . . . .
C13 C -0.060880 0.727200 -0.034190 0.0593(17) Uani 1 1 d . . . . .
H13 H -0.030582 0.716893 -0.067378 0.071 Uiso 1 1 calc R . . . .
C14 C -0.073260 0.675850 0.009830 0.0567(17) Uani 1 1 d . . . . .
H14 H -0.050140 0.630020 0.007204 0.068 Uiso 1 1 calc R . . . .
C15 C -0.119940 0.689510 0.059420 0.0478(15) Uani 1 1 d . . . . .
C16 C -0.155470 0.758600 0.059100 0.0511(16) Uani 1 1 d . . . . .
H16 H -0.190662 0.770733 0.091281 0.061 Uiso 1 1 calc R . . . .
C17 C -0.141160 0.808280 0.014490 0.0552(17) Uani 1 1 d . . . . .
H17 H -0.166545 0.854669 0.015428 0.066 Uiso 1 1 calc R . . . .
C18 C -0.126570 0.634230 0.107880 0.0465(15) Uani 1 1 d . . . . .
C19 C -0.139480 0.646330 0.157770 0.0573(17) Uani 1 1 d . . . . .
H19 H -0.152222 0.691713 0.161286 0.069 Uiso 1 1 calc R . . . .
C20 C -0.133770 0.591710 0.203070 0.0544(16) Uani 1 1 d . . . . .
H20 H -0.143301 0.600873 0.236936 0.065 Uiso 1 1 calc R . . . .
C21 C -0.114740 0.525350 0.199620 0.0559(17) Uani 1 1 d . . . . .
C22 C -0.100750 0.466770 0.244700 0.0624(18) Uani 1 1 d . . . . .
H22 H -0.107806 0.423279 0.240854 0.075 Uiso 1 1 calc R . . . .
C23 C -0.049580 0.413010 0.378320 0.0528(16) Uani 1 1 d . . . . .
C24 C -0.055940 0.348390 0.418300 0.0566(17) Uani 1 1 d . . . . .
C25 C -0.025180 0.284930 0.406280 0.0553(16) Uani 1 1 d . . . . .
H25 H -0.002187 0.282915 0.370435 0.066 Uiso 1 1 calc R . . . .
C26 C -0.027540 0.224090 0.446060 0.0608(18) Uani 1 1 d . . . . .
H26 H -0.003993 0.181269 0.437489 0.073 Uiso 1 1 calc R . . . .
C27 C -0.064540 0.227730 0.497560 0.0575(17) Uani 1 1 d . . . . .
C28 C -0.013100 0.104070 0.529820 0.073(2) Uani 1 1 d . . . . .
H28A H 0.080776 0.103593 0.514515 0.087 Uiso 1 1 calc R . . . .
H28B H -0.062954 0.092580 0.505107 0.087 Uiso 1 1 calc R . . . .
C29 C -0.021610 0.054780 0.581830 0.073(2) Uani 1 1 d . . . . .
H29A H -0.115265 0.057518 0.597708 0.088 Uiso 1 1 calc R . . . .
H29B H 0.010155 0.008033 0.577490 0.088 Uiso 1 1 calc R . . . .
C30 C 0.046480 0.024040 0.666160 0.112(3) Uani 1 1 d . . . . .
H30A H -0.047673 0.029882 0.681352 0.134 Uiso 1 1 calc R . . . .
H30B H 0.071160 -0.023141 0.662090 0.134 Uiso 1 1 calc R . . . .
C31 C 0.120150 0.031640 0.699940 0.174(7) Uani 1 1 d . . . . .
H31A H 0.210427 0.007150 0.692048 0.209 Uiso 1 1 calc R . . . .
H31B H 0.085628 0.006423 0.735355 0.209 Uiso 1 1 calc R . . . .
O32 O 0.136170 0.092380 0.705200 0.122(2) Uani 1 1 d . . . . .
C33 C 0.155510 0.108580 0.745870 0.205(8) Uani 1 1 d . . . . .
H33A H 0.243103 0.081834 0.755179 0.246 Uiso 1 1 calc R . . . .
H33B H 0.089425 0.088214 0.773911 0.246 Uiso 1 1 calc R . . . .
C34 C 0.156100 0.166610 0.754070 0.139(5) Uani 1 1 d . . . . .
H34A H 0.221889 0.160632 0.779337 0.167 Uiso 1 1 calc R . . . .
H34B H 0.067620 0.181674 0.771503 0.167 Uiso 1 1 calc R . . . .
C35 C 0.201720 0.279820 0.718620 0.089(3) Uani 1 1 d . . . . .
H35A H 0.266706 0.269239 0.744917 0.107 Uiso 1 1 calc R . . . .
H35B H 0.115788 0.300474 0.734537 0.107 Uiso 1 1 calc R . . . .
C36 C 0.247350 0.329850 0.671570 0.079(2) Uani 1 1 d . . . . .
H36A H 0.238451 0.374231 0.680317 0.095 Uiso 1 1 calc R . . . .
H36B H 0.342682 0.315024 0.661281 0.095 Uiso 1 1 calc R . . . .
C37 C 0.201950 0.384730 0.583110 0.069(2) Uani 1 1 d . . . . .
C38 C 0.117090 0.392720 0.544790 0.0594(17) Uani 1 1 d . . . . .
H38 H 0.048044 0.366196 0.551298 0.071 Uiso 1 1 calc R . . . .
C39 C 0.135420 0.440380 0.496710 0.068(2) Uani 1 1 d . . . . .
H39 H 0.078508 0.445335 0.470306 0.082 Uiso 1 1 calc R . . . .
C40 C 0.233320 0.480760 0.485950 0.0528(16) Uani 1 1 d . . . . .
C41 C 0.313360 0.471060 0.525130 0.0634(19) Uani 1 1 d . . . . .
H41 H 0.381236 0.498233 0.518966 0.076 Uiso 1 1 calc R . . . .
C42 C 0.300750 0.424300 0.572690 0.070(2) Uani 1 1 d . . . . .
H42 H 0.359708 0.419088 0.598421 0.085 Uiso 1 1 calc R . . . .
C43 C -0.098130 0.289860 0.509760 0.0593(18) Uani 1 1 d . . . . .
H43 H -0.123793 0.291620 0.545545 0.071 Uiso 1 1 calc R . . . .
C44 C -0.095120 0.349970 0.470640 0.0556(16) Uani 1 1 d . . . . .
H44 H -0.120017 0.392433 0.479740 0.067 Uiso 1 1 calc R . . . .
C45 C -0.110080 0.514310 0.149230 0.0672(19) Uani 1 1 d . . . . .
H45 H -0.102035 0.469085 0.145864 0.081 Uiso 1 1 calc R . . . .
C46 C -0.116800 0.566840 0.104900 0.069(2) Uani 1 1 d . . . . .
H46 H -0.114820 0.557560 0.071434 0.082 Uiso 1 1 calc R . . . .
C47 C 0.225140 0.770240 0.004390 0.067(2) Uani 1 1 d . . . . .
H47 H 0.265545 0.754191 -0.025691 0.080 Uiso 1 1 calc R . . . .
C48 C 0.233290 0.728850 0.054480 0.0646(19) Uani 1 1 d . . . . .
H48 H 0.278819 0.683405 0.058752 0.078 Uiso 1 1 calc R . . . .
C49 C 0.183770 0.730860 0.198990 0.0647(19) Uani 1 1 d . . . . .
H49 H 0.187121 0.777545 0.195074 0.078 Uiso 1 1 calc R . . . .
C50 C 0.180290 0.687800 0.248150 0.0615(18) Uani 1 1 d . . . . .
H50 H 0.183258 0.704800 0.277901 0.074 Uiso 1 1 calc R . . . .
O7 O 0.496510 0.528810 0.139890 0.0746(15) Uani 1 1 d . . . . .
O8 O 0.510860 0.715710 0.231540 0.0772(15) Uani 1 1 d . . . . .
O9 O 0.527450 0.843570 -0.016420 0.0750(14) Uani 1 1 d . . . . .
O10 O 0.450810 0.928930 -0.114610 0.0764(14) Uani 1 1 d . . . . .
O11 O 0.398560 0.883720 -0.201560 0.131(3) Uani 1 1 d . . . . .
O12 O 0.337530 0.751040 -0.184790 0.0920(17) Uani 1 1 d . . . . .
O0AA O 0.413000 0.638270 -0.100760 0.0769(15) Uani 1 1 d . . . . .
N7 N 0.330290 0.468900 0.141100 0.0693(16) Uani 1 1 d . . . . .
N8 N 0.333750 0.438960 0.193680 0.0626(15) Uani 1 1 d . . . . .
N9 N 0.335600 0.163520 0.530580 0.0805(19) Uani 1 1 d . . . . .
N10 N 0.596380 0.207550 0.545940 0.0600(14) Uani 1 1 d . . . . .
N11 N 0.528730 0.579260 0.255720 0.0651(16) Uani 1 1 d . . . . .
N12 N 0.517600 0.620020 0.203750 0.0647(15) Uani 1 1 d . . . . .
C51 C 0.414200 0.514940 0.116870 0.0645(19) Uani 1 1 d . . . . .
C52 C 0.280040 0.386550 0.211010 0.071(2) Uani 1 1 d . . . . .
H52 H 0.240309 0.370274 0.187706 0.086 Uiso 1 1 calc R . . . .
C53 C 0.278660 0.350530 0.267140 0.075(2) Uani 1 1 d . . . . .
C54 C 0.271570 0.280840 0.283120 0.073(2) Uani 1 1 d . . . . .
H54 H 0.259635 0.258342 0.257614 0.088 Uiso 1 1 calc R . . . .
C55 C 0.281210 0.244830 0.333670 0.080(2) Uani 1 1 d . . . . .
H55 H 0.277736 0.197471 0.342720 0.096 Uiso 1 1 calc R . . . .
C56 C 0.296510 0.276140 0.373920 0.070(2) Uani 1 1 d . . . . .
C57 C 0.306680 0.236920 0.428870 0.070(2) Uani 1 1 d . . . . .
C58 C 0.363990 0.167330 0.440150 0.081(2) Uani 1 1 d . . . . .
H58 H 0.392768 0.144994 0.412384 0.097 Uiso 1 1 calc R . . . .
C59 C 0.377080 0.133440 0.490440 0.087(3) Uani 1 1 d . . . . .
H59 H 0.416759 0.086837 0.498050 0.104 Uiso 1 1 calc R . . . .
C60 C 0.354840 0.123980 0.587000 0.095(3) Uani 1 1 d . . . . .
H60A H 0.265770 0.120446 0.606702 0.113 Uiso 1 1 calc R . . . .
H60B H 0.399264 0.077203 0.586282 0.113 Uiso 1 1 calc R . . . .
C61 C 0.431400 0.150670 0.617320 0.081(2) Uani 1 1 d . . . . .
H61A H 0.427121 0.122678 0.654290 0.097 Uiso 1 1 calc R . . . .
H61B H 0.388290 0.197649 0.618000 0.097 Uiso 1 1 calc R . . . .
C62 C 0.579590 0.151680 0.595530 0.073(2) Uani 1 1 d . . . . .
H62A H 0.628344 0.158038 0.622909 0.087 Uiso 1 1 calc R . . . .
H62B H 0.619001 0.107253 0.587868 0.087 Uiso 1 1 calc R . . . .
C63 C 0.631380 0.190090 0.500140 0.0604(18) Uani 1 1 d . . . . .
H63 H 0.652827 0.143443 0.499651 0.073 Uiso 1 1 calc R . . . .
C64 C 0.636310 0.240100 0.453440 0.0558(17) Uani 1 1 d . . . . .
H64 H 0.662789 0.227344 0.420960 0.067 Uiso 1 1 calc R . . . .
C65 C 0.603230 0.309110 0.452830 0.0519(16) Uani 1 1 d . . . . .
C66 C 0.575590 0.323330 0.502940 0.0602(18) Uani 1 1 d . . . . .
H66 H 0.558965 0.369331 0.505217 0.072 Uiso 1 1 calc R . . . .
C67 C 0.572200 0.273070 0.547780 0.0613(18) Uani 1 1 d . . . . .
H67 H 0.552468 0.284161 0.581063 0.074 Uiso 1 1 calc R . . . .
C68 C 0.596310 0.363230 0.403380 0.0506(16) Uani 1 1 d . . . . .
C69 C 0.632600 0.348360 0.352810 0.0586(18) Uani 1 1 d . . . . .
H69 H 0.667869 0.303037 0.350732 0.070 Uiso 1 1 calc R . . . .
C70 C 0.616950 0.398800 0.307490 0.0552(16) Uani 1 1 d . . . . .
H70 H 0.640882 0.387290 0.274447 0.066 Uiso 1 1 calc R . . . .
C71 C 0.568080 0.465510 0.307580 0.0559(17) Uani 1 1 d . . . . .
C72 C 0.551420 0.516580 0.257960 0.067(2) Uani 1 1 d . . . . .
H72 H 0.557838 0.502253 0.226255 0.080 Uiso 1 1 calc R . . . .
C73 C 0.510850 0.687520 0.196010 0.0605(18) Uani 1 1 d . . . . .
C74 C 0.507550 0.728450 0.139230 0.0626(19) Uani 1 1 d . . . . .
C75 C 0.542600 0.699340 0.096540 0.0575(18) Uani 1 1 d . . . . .
H75 H 0.565431 0.651297 0.102546 0.069 Uiso 1 1 calc R . . . .
C76 C 0.544600 0.739360 0.045640 0.0633(18) Uani 1 1 d . . . . .
H76 H 0.566482 0.719021 0.016557 0.076 Uiso 1 1 calc R . . . .
C77 C 0.515140 0.808190 0.037050 0.0659(19) Uani 1 1 d . . . . .
C78 C 0.506630 0.915510 -0.028420 0.077(2) Uani 1 1 d . . . . .
H78A H 0.562857 0.930629 -0.008048 0.093 Uiso 1 1 calc R . . . .
H78B H 0.412458 0.932742 -0.018168 0.093 Uiso 1 1 calc R . . . .
C79 C 0.539740 0.942970 -0.084740 0.078(2) Uani 1 1 d . . . . .
H79A H 0.535844 0.992814 -0.092108 0.094 Uiso 1 1 calc R . . . .
H79B H 0.631616 0.922709 -0.095427 0.094 Uiso 1 1 calc R . . . .
C80 C 0.464940 0.966120 -0.168260 0.109(3) Uani 1 1 d . . . . .
H80A H 0.556620 0.953345 -0.184086 0.131 Uiso 1 1 calc R . . . .
H80B H 0.450748 1.015365 -0.169953 0.131 Uiso 1 1 calc R . . . .
C81 C 0.369340 0.952990 -0.199290 0.120(4) Uani 1 1 d . . . . .
H81A H 0.277602 0.962986 -0.182482 0.145 Uiso 1 1 calc R . . . .
H81B H 0.375595 0.982990 -0.235546 0.145 Uiso 1 1 calc R . . . .
C82 C 0.336760 0.862930 -0.234390 0.145(5) Uani 1 1 d . . . . .
H82A H 0.359067 0.889771 -0.270839 0.174 Uiso 1 1 calc R . . . .
H82B H 0.239763 0.875108 -0.225609 0.174 Uiso 1 1 calc R . . . .
C83 C 0.362790 0.794780 -0.234960 0.103(3) Uani 1 1 d . . . . .
H83A H 0.457152 0.783048 -0.248347 0.123 Uiso 1 1 calc R . . . .
H83B H 0.307273 0.787413 -0.259725 0.123 Uiso 1 1 calc R . . . .
C84 C 0.336780 0.682720 -0.185990 0.091(3) Uani 1 1 d . . . . .
H84A H 0.424176 0.662939 -0.201434 0.109 Uiso 1 1 calc R . . . .
H84B H 0.267547 0.681136 -0.207628 0.109 Uiso 1 1 calc R . . . .
C85 C 0.307700 0.643680 -0.129510 0.081(2) Uani 1 1 d . . . . .
H85A H 0.225829 0.667305 -0.113147 0.098 Uiso 1 1 calc R . . . .
H85B H 0.292548 0.597632 -0.128804 0.098 Uiso 1 1 calc R . . . .
C86 C 0.401120 0.609220 -0.047320 0.0581(18) Uani 1 1 d . . . . .
C87 C 0.290190 0.584960 -0.019140 0.071(2) Uani 1 1 d . . . . .
H87 H 0.212885 0.588760 -0.035952 0.086 Uiso 1 1 calc R . . . .
C88 C 0.293450 0.554890 0.034220 0.0653(19) Uani 1 1 d . . . . .
H88 H 0.217238 0.537760 0.054146 0.078 Uiso 1 1 calc R . . . .
C89 C 0.404730 0.549070 0.059390 0.0638(19) Uani 1 1 d . . . . .
C90 C 0.516180 0.573610 0.029500 0.070(2) Uani 1 1 d . . . . .
H90 H 0.594620 0.568765 0.045893 0.083 Uiso 1 1 calc R . . . .
C91 C 0.513840 0.604570 -0.023140 0.069(2) Uani 1 1 d . . . . .
H91 H 0.589018 0.622792 -0.043034 0.083 Uiso 1 1 calc R . . . .
C92 C 0.475670 0.839420 0.077160 0.077(2) Uani 1 1 d . . . . .
H92 H 0.449001 0.887355 0.070261 0.093 Uiso 1 1 calc R . . . .
C93 C 0.475530 0.798400 0.129420 0.073(2) Uani 1 1 d . . . . .
H93 H 0.453105 0.819175 0.158258 0.088 Uiso 1 1 calc R . . . .
C94 C 0.531510 0.481150 0.356860 0.0643(19) Uani 1 1 d . . . . .
H94 H 0.497813 0.526874 0.358218 0.077 Uiso 1 1 calc R . . . .
C95 C 0.543930 0.430660 0.403680 0.0631(18) Uani 1 1 d . . . . .
H95 H 0.516217 0.442274 0.436540 0.076 Uiso 1 1 calc R . . . .
C96 C 0.278040 0.229240 0.519560 0.079(2) Uani 1 1 d . . . . .
H96 H 0.245662 0.250123 0.547947 0.095 Uiso 1 1 calc R . . . .
C97 C 0.264780 0.266420 0.469630 0.069(2) Uani 1 1 d . . . . .
H97 H 0.226175 0.313157 0.463057 0.083 Uiso 1 1 calc R . . . .
C98 C 0.300100 0.348120 0.356460 0.064(2) Uani 1 1 d . . . . .
H98 H 0.307383 0.371885 0.381795 0.077 Uiso 1 1 calc R . . . .
C99 C 0.293610 0.382430 0.306310 0.066(2) Uani 1 1 d . . . . .
H99 H 0.299166 0.429586 0.296571 0.079 Uiso 1 1 calc R . . . .
O15 O -0.090300 0.296210 0.284080 0.0758(14) Uani 1 1 d . . . . .
H15A H -0.051320 0.307370 0.306740 0.114 Uiso 1 1 d G . . . .
H15B H -0.030550 0.277870 0.262830 0.114 Uiso 1 1 d G . . . .
O16 O 0.175390 0.411110 0.087260 0.0800(15) Uani 1 1 d . . . . .
H16A H 0.128430 0.381080 0.106890 0.120 Uiso 1 1 d G . . . .
H16B H 0.134220 0.434320 0.059910 0.120 Uiso 1 1 d G . . . .
Cl17 Cl -0.110380 0.156610 0.343590 0.1222(19) Uani 0.5 1 d . . . . .
O18 O 0.559640 0.219530 0.097830 0.0927(17) Uani 1 1 d . . . . .
H18A H 0.589590 0.231210 0.122590 0.139 Uiso 1 1 d G . . . .
H18B H 0.478090 0.214260 0.110000 0.139 Uiso 1 1 d G . . . .
O19 O -0.038830 0.782510 0.379730 0.0934(17) Uani 1 1 d . . . . .
H19A H -0.036790 0.820550 0.355550 0.140 Uiso 1 1 d G . . . .
H19B H -0.064670 0.755820 0.364240 0.140 Uiso 1 1 d G . . . .
O20 O 0.229360 0.797780 0.334140 0.117(2) Uani 1 1 d . . . . .
H20A H 0.283970 0.759380 0.337930 0.175 Uiso 1 1 d G . . . .
H20B H 0.201530 0.804600 0.303320 0.175 Uiso 1 1 d G . . . .
O21 O 0.151620 0.094030 0.382820 0.132(3) Uani 1 1 d . . . . .
H21A H 0.192320 0.062680 0.407080 0.199 Uiso 1 1 d G . . . .
H21B H 0.205330 0.101960 0.353860 0.199 Uiso 1 1 d G . . . .
O22 O 0.489700 0.039030 0.370860 0.158(3) Uani 1 1 d . . . . .
H22A H 0.437160 0.010880 0.389070 0.237 Uiso 1 1 d G . . . .
H22B H 0.476880 0.049230 0.337600 0.237 Uiso 1 1 d G . . . .
O23 O -0.312300 0.100100 0.397230 0.169(4) Uani 1 1 d . . . . .
H23A H -0.296140 0.096140 0.429420 0.253 Uiso 1 1 d G . . . .
H23B H -0.302490 0.059900 0.391450 0.253 Uiso 1 1 d G . . . .
O13 O 0.036540 0.968910 0.124430 0.124(2) Uani 1 1 d . . . . .
H13A H 0.109520 0.969690 0.136850 0.187 Uiso 1 1 d G . . . .
H13B H -0.006700 0.939080 0.146710 0.187 Uiso 1 1 d G . . . .


_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 C1 1.2459 . ?
O2 C23 1.2237 . ?
O3 C27 1.3814 . ?
O3 C28 1.4371 . ?
O4 C29 1.4125 . ?
O4 C30 1.4115 . ?
O5 C34 1.4315 . ?
O5 C35 1.3753 . ?
O6 C36 1.3848 . ?
O6 C37 1.3601 . ?
N1 N2 1.4078 . ?
N1 C1 1.3588 . ?
N2 C2 1.3057 . ?
N3 C9 1.3353 . ?
N3 C10 1.4918 . ?
N3 C47 1.3881 . ?
N4 C12 1.4869 . ?
N4 C13 1.3320 . ?
N4 C17 1.3527 . ?
N5 N6 1.3966 . ?
N5 C22 1.2945 . ?
N6 C23 1.3493 . ?
C1 C40 1.4912 . ?
C2 H2 0.9500 . ?
C2 C3 1.5119 . ?
C3 C4 1.3911 . ?
C3 C50 1.3761 . ?
C4 H4 0.9500 . ?
C4 C5 1.3724 . ?
C5 H5 0.9500 . ?
C5 C6 1.3848 . ?
C6 C7 1.4496 . ?
C6 C49 1.4629 . ?
C7 C8 1.3850 . ?
C7 C48 1.4004 . ?
C8 H8 0.9500 . ?
C8 C9 1.3589 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5030 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5399 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3542 . ?
C14 H14 0.9500 . ?
C14 C15 1.4074 . ?
C15 C16 1.4022 . ?
C15 C18 1.4696 . ?
C16 H16 0.9500 . ?
C16 C17 1.3473 . ?
C17 H17 0.9500 . ?
C18 C19 1.3881 . ?
C18 C46 1.4007 . ?
C19 H19 0.9500 . ?
C19 C20 1.4045 . ?
C20 H20 0.9500 . ?
C20 C21 1.3741 . ?
C21 C22 1.4516 . ?
C21 C45 1.4016 . ?
C22 H22 0.9500 . ?
C23 C24 1.4675 . ?
C24 C25 1.3988 . ?
C24 C44 1.3866 . ?
C25 H25 0.9500 . ?
C25 C26 1.4053 . ?
C26 H26 0.9500 . ?
C26 C27 1.3733 . ?
C27 C43 1.3754 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.4737 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.3135 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O32 1.3448 . ?
O32 C33 1.2612 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.2776 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.4668 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.3919 . ?
C37 C42 1.3797 . ?
C38 H38 0.9500 . ?
C38 C39 1.3929 . ?
C39 H39 0.9500 . ?
C39 C40 1.3830 . ?
C40 C41 1.3685 . ?
C41 H41 0.9500 . ?
C41 C42 1.3675 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.3866 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.3640 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.3711 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.3602 . ?
C50 H50 0.9500 . ?
O7 C51 1.2323 . ?
O8 C73 1.2313 . ?
O9 C77 1.4020 . ?
O9 C78 1.4146 . ?
O10 C79 1.4125 . ?
O10 C80 1.4174 . ?
O11 C81 1.4211 . ?
O11 C82 1.3488 . ?
O12 C83 1.4065 . ?
O12 C84 1.4238 . ?
O0AA C85 1.3871 . ?
O0AA C86 1.3721 . ?
N7 N8 1.3607 . ?
N7 C51 1.3747 . ?
N8 C52 1.2575 . ?
N9 C59 1.3447 . ?
N9 C60 1.5139 . ?
N9 C96 1.3442 . ?
N10 C62 1.5062 . ?
N10 C63 1.3324 . ?
N10 C67 1.3421 . ?
N11 N12 1.4102 . ?
N11 C72 1.2583 . ?
N12 C73 1.3446 . ?
C51 C89 1.4990 . ?
C52 H52 0.9500 . ?
C52 C53 1.4662 . ?
C53 C54 1.4014 . ?
C53 C99 1.4094 . ?
C54 H54 0.9500 . ?
C54 C55 1.3481 . ?
C55 H55 0.9500 . ?
C55 C56 1.4273 . ?
C56 C57 1.4655 . ?
C56 C98 1.4407 . ?
C57 C58 1.4135 . ?
C57 C97 1.3520 . ?
C58 H58 0.9500 . ?
C58 C59 1.3359 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.4734 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.5510 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3793 . ?
C64 H64 0.9500 . ?
C64 C65 1.3975 . ?
C65 C66 1.4074 . ?
C65 C68 1.4721 . ?
C66 H66 0.9500 . ?
C66 C67 1.3482 . ?
C67 H67 0.9500 . ?
C68 C69 1.4290 . ?
C68 C95 1.3953 . ?
C69 H69 0.9500 . ?
C69 C70 1.3644 . ?
C70 H70 0.9500 . ?
C70 C71 1.3738 . ?
C71 C72 1.4519 . ?
C71 C94 1.4036 . ?
C72 H72 0.9500 . ?
C73 C74 1.5101 . ?
C74 C75 1.3863 . ?
C74 C93 1.3804 . ?
C75 H75 0.9500 . ?
C75 C76 1.3734 . ?
C76 H76 0.9500 . ?
C76 C77 1.3592 . ?
C77 C92 1.3568 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.4537 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.4789 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.3863 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.5070 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.3704 . ?
C86 C91 1.3841 . ?
C87 H87 0.9500 . ?
C87 C88 1.3795 . ?
C88 H88 0.9500 . ?
C88 C89 1.3808 . ?
C89 C90 1.3919 . ?
C90 H90 0.9500 . ?
C90 C91 1.3649 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.4100 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.3894 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.3458 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.3264 . ?
C99 H99 0.9500 . ?
O15 H15A 0.8700 . ?
O15 H15B 0.8700 . ?
O16 H16A 0.8696 . ?
O16 H16B 0.8701 . ?
O18 H18A 0.8701 . ?
O18 H18B 0.8702 . ?
O19 H19A 0.8702 . ?
O19 H19B 0.8696 . ?
O20 H20A 0.8699 . ?
O20 H20B 0.8700 . ?
O21 H21A 0.8698 . ?
O21 H21B 0.8701 . ?
O22 H22A 0.8698 . ?
O22 H22B 0.8698 . ?
O23 H23A 0.8697 . ?
O23 H23B 0.8696 . ?
O13 H13A 0.8698 . ?
O13 H13B 0.8701 . ?

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
C27 O3 C28 120.3 . . ?
C30 O4 C29 110.5 . . ?
C35 O5 C34 116.4 . . ?
C37 O6 C36 119.9 . . ?
C1 N1 N2 116.4 . . ?
C2 N2 N1 111.3 . . ?
C9 N3 C10 122.2 . . ?
C9 N3 C47 120.0 . . ?
C47 N3 C10 117.8 . . ?
C13 N4 C12 119.6 . . ?
C13 N4 C17 120.8 . . ?
C17 N4 C12 119.5 . . ?
C22 N5 N6 113.7 . . ?
C23 N6 N5 118.2 . . ?
O1 C1 N1 122.1 . . ?
O1 C1 C40 122.0 . . ?
N1 C1 C40 115.7 . . ?
N2 C2 H2 121.3 . . ?
N2 C2 C3 117.5 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 117.0 . . ?
C50 C3 C2 124.0 . . ?
C50 C3 C4 119.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.0 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 122.4 . . ?
C5 C6 C49 115.1 . . ?
C7 C6 C49 122.5 . . ?
C8 C7 C6 121.9 . . ?
C8 C7 C48 116.9 . . ?
C48 C7 C6 121.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4 . . ?
C9 C8 H8 119.8 . . ?
N3 C9 C8 122.3 . . ?
N3 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
N3 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
N3 C10 C11 115.3 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C10 C11 C12 117.1 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
N4 C12 C11 111.7 . . ?
N4 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 H13 119.5 . . ?
N4 C13 C14 121.0 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C18 121.3 . . ?
C16 C15 C14 115.5 . . ?
C16 C15 C18 123.3 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9 . . ?
C17 C16 H16 119.0 . . ?
N4 C17 H17 120.1 . . ?
C16 C17 N4 119.8 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C15 121.7 . . ?
C19 C18 C46 117.8 . . ?
C46 C18 C15 120.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 124.1 . . ?
C20 C21 C45 117.3 . . ?
C45 C21 C22 118.6 . . ?
N5 C22 C21 121.0 . . ?
N5 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O2 C23 N6 122.2 . . ?
O2 C23 C24 123.3 . . ?
N6 C23 C24 114.4 . . ?
C25 C24 C23 123.3 . . ?
C44 C24 C23 118.7 . . ?
C44 C24 C25 118.0 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 O3 121.6 . . ?
C26 C27 C43 120.4 . . ?
C43 C27 O3 118.0 . . ?
O3 C28 H28A 110.4 . . ?
O3 C28 H28B 110.4 . . ?
O3 C28 C29 106.8 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
O4 C29 C28 109.6 . . ?
O4 C29 H29A 109.7 . . ?
O4 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O4 C30 H30A 108.5 . . ?
O4 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 O4 115.2 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 106.3 . . ?
C30 C31 H31B 106.3 . . ?
C30 C31 O32 124.0 . . ?
H31A C31 H31B 106.4 . . ?
O32 C31 H31A 106.3 . . ?
O32 C31 H31B 106.3 . . ?
C33 O32 C31 129.2 . . ?
O32 C33 H33A 104.5 . . ?
O32 C33 H33B 104.5 . . ?
O32 C33 C34 131.1 . . ?
H33A C33 H33B 105.6 . . ?
C34 C33 H33A 104.5 . . ?
C34 C33 H33B 104.5 . . ?
O5 C34 H34A 108.1 . . ?
O5 C34 H34B 108.1 . . ?
C33 C34 O5 116.9 . . ?
C33 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
O5 C35 H35A 108.7 . . ?
O5 C35 H35B 108.7 . . ?
O5 C35 C36 114.2 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
O6 C36 C35 112.4 . . ?
O6 C36 H36A 109.1 . . ?
O6 C36 H36B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
O6 C37 C38 115.0 . . ?
O6 C37 C42 125.6 . . ?
C42 C37 C38 119.4 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7 . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.5 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C1 124.5 . . ?
C41 C40 C1 119.1 . . ?
C41 C40 C39 116.3 . . ?
C40 C41 H41 118.3 . . ?
C42 C41 C40 123.4 . . ?
C42 C41 H41 118.3 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.7 . . ?
C41 C42 H42 120.2 . . ?
C27 C43 H43 119.5 . . ?
C27 C43 C44 121.0 . . ?
C44 C43 H43 119.5 . . ?
C24 C44 C43 120.3 . . ?
C24 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C21 C45 H45 119.2 . . ?
C46 C45 C21 121.7 . . ?
C46 C45 H45 119.2 . . ?
C18 C46 H46 119.4 . . ?
C45 C46 C18 121.1 . . ?
C45 C46 H46 119.4 . . ?
N3 C47 H47 120.8 . . ?
C48 C47 N3 118.4 . . ?
C48 C47 H47 120.8 . . ?
C7 C48 H48 119.0 . . ?
C47 C48 C7 122.0 . . ?
C47 C48 H48 119.0 . . ?
C6 C49 H49 119.5 . . ?
C50 C49 C6 121.0 . . ?
C50 C49 H49 119.5 . . ?
C3 C50 H50 119.3 . . ?
C49 C50 C3 121.4 . . ?
C49 C50 H50 119.3 . . ?
C77 O9 C78 117.7 . . ?
C79 O10 C80 111.7 . . ?
C82 O11 C81 119.4 . . ?
C83 O12 C84 113.9 . . ?
C86 O0AA C85 119.3 . . ?
N8 N7 C51 118.8 . . ?
C52 N8 N7 115.9 . . ?
C59 N9 C60 120.3 . . ?
C96 N9 C59 118.8 . . ?
C96 N9 C60 120.9 . . ?
C63 N10 C62 118.0 . . ?
C63 N10 C67 121.2 . . ?
C67 N10 C62 120.8 . . ?
C72 N11 N12 112.8 . . ?
C73 N12 N11 117.5 . . ?
O7 C51 N7 123.3 . . ?
O7 C51 C89 119.0 . . ?
N7 C51 C89 117.6 . . ?
N8 C52 H52 120.0 . . ?
N8 C52 C53 120.1 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.2 . . ?
C54 C53 C99 117.4 . . ?
C99 C53 C52 122.2 . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.9 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.6 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C57 121.5 . . ?
C55 C56 C98 115.2 . . ?
C98 C56 C57 123.3 . . ?
C58 C57 C56 120.2 . . ?
C97 C57 C56 121.2 . . ?
C97 C57 C58 118.6 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0 . . ?
C59 C58 H58 120.5 . . ?
N9 C59 H59 119.1 . . ?
C58 C59 N9 121.8 . . ?
C58 C59 H59 119.1 . . ?
N9 C60 H60A 107.9 . . ?
N9 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
C61 C60 N9 117.8 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C60 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
C60 C61 C62 114.9 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N10 C62 C61 112.2 . . ?
N10 C62 H62A 109.2 . . ?
N10 C62 H62B 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
N10 C63 H63 120.2 . . ?
N10 C63 C64 119.7 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.5 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C66 115.3 . . ?
C64 C65 C68 122.5 . . ?
C66 C65 C68 122.2 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4 . . ?
C67 C66 H66 119.3 . . ?
N10 C67 C66 120.8 . . ?
N10 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C69 C68 C65 121.6 . . ?
C95 C68 C65 121.3 . . ?
C95 C68 C69 116.9 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.5 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 118.6 . . ?
C69 C70 C71 122.8 . . ?
C71 C70 H70 118.6 . . ?
C70 C71 C72 120.1 . . ?
C70 C71 C94 117.6 . . ?
C94 C71 C72 122.2 . . ?
N11 C72 C71 121.9 . . ?
N11 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
O8 C73 N12 124.1 . . ?
O8 C73 C74 120.4 . . ?
N12 C73 C74 115.5 . . ?
C75 C74 C73 123.0 . . ?
C93 C74 C73 118.3 . . ?
C93 C74 C75 118.6 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.6 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 O9 114.4 . . ?
C92 C77 O9 123.3 . . ?
C92 C77 C76 122.3 . . ?
O9 C78 H78A 109.7 . . ?
O9 C78 H78B 109.7 . . ?
O9 C78 C79 110.0 . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
O10 C79 C78 110.9 . . ?
O10 C79 H79A 109.4 . . ?
O10 C79 H79B 109.4 . . ?
C78 C79 H79A 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
O10 C80 H80A 109.3 . . ?
O10 C80 H80B 109.3 . . ?
O10 C80 C81 111.8 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
O11 C81 C80 109.3 . . ?
O11 C81 H81A 109.8 . . ?
O11 C81 H81B 109.8 . . ?
C80 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?
O11 C82 H82A 107.6 . . ?
O11 C82 H82B 107.6 . . ?
O11 C82 C83 118.8 . . ?
H82A C82 H82B 107.0 . . ?
C83 C82 H82A 107.6 . . ?
C83 C82 H82B 107.6 . . ?
O12 C83 H83A 109.0 . . ?
O12 C83 H83B 109.0 . . ?
C82 C83 O12 113.0 . . ?
C82 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
O12 C84 H84A 110.4 . . ?
O12 C84 H84B 110.4 . . ?
O12 C84 C85 106.7 . . ?
H84A C84 H84B 108.6 . . ?
C85 C84 H84A 110.4 . . ?
C85 C84 H84B 110.4 . . ?
O0AA C85 C84 110.5 . . ?
O0AA C85 H85A 109.6 . . ?
O0AA C85 H85B 109.6 . . ?
C84 C85 H85A 109.6 . . ?
C84 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
O0AA C86 C91 114.2 . . ?
C87 C86 O0AA 124.5 . . ?
C87 C86 C91 121.3 . . ?
C86 C87 H87 120.8 . . ?
C86 C87 C88 118.4 . . ?
C88 C87 H87 120.8 . . ?
C87 C88 H88 119.2 . . ?
C87 C88 C89 121.6 . . ?
C89 C88 H88 119.2 . . ?
C88 C89 C51 123.5 . . ?
C88 C89 C90 118.5 . . ?
C90 C89 C51 118.0 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6 . . ?
C91 C90 H90 119.7 . . ?
C86 C91 H91 120.2 . . ?
C90 C91 C86 119.5 . . ?
C90 C91 H91 120.2 . . ?
C77 C92 H92 121.1 . . ?
C77 C92 C93 117.8 . . ?
C93 C92 H92 121.1 . . ?
C74 C93 C92 120.9 . . ?
C74 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C71 C94 H94 119.6 . . ?
C95 C94 C71 120.9 . . ?
C95 C94 H94 119.6 . . ?
C68 C95 H95 119.4 . . ?
C94 C95 C68 121.3 . . ?
C94 C95 H95 119.4 . . ?
N9 C96 H96 118.9 . . ?
N9 C96 C97 122.2 . . ?
C97 C96 H96 118.9 . . ?
C57 C97 H97 120.2 . . ?
C96 C97 C57 119.7 . . ?
C96 C97 H97 120.2 . . ?
C56 C98 H98 118.8 . . ?
C99 C98 C56 122.4 . . ?
C99 C98 H98 118.8 . . ?
C53 C99 H99 119.2 . . ?
C98 C99 C53 121.5 . . ?
C98 C99 H99 119.2 . . ?
H15A O15 H15B 109.5 . . ?
H16A O16 H16B 109.4 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.5 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 109.5 . . ?
H22A O22 H22B 109.4 . . ?
H23A O23 H23B 109.5 . . ?
H13A O13 H13B 109.5 . . ?

_smtbx_masks_special_details     ?
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 0.134 -0.018 0.218 483.0 84.7 ?
2 -0.485 0.018 0.782 483.0 84.8 ?
3 0.019 0.213 0.922 0.0 -0.0 ?
4 0.241 0.148 0.356 0.0 0.0 ?
5 0.296 0.028 0.752 0.0 0.0 ?
6 0.333 0.796 0.370 0.0 0.0 ?
7 0.352 0.981 0.985 0.0 0.0 ?
8 0.407 0.542 0.385 0.0 0.0 ?
9 0.426 0.556 0.385 0.0 0.0 ?
10 0.444 0.546 0.393 0.0 0.0 ?
11 0.444 0.880 0.852 0.0 0.0 ?
12 0.556 0.120 0.148 0.0 0.0 ?
13 0.556 0.454 0.607 0.0 0.0 ?
14 0.574 0.444 0.615 0.0 0.0 ?
15 0.593 0.458 0.615 0.0 0.0 ?
16 0.648 0.019 0.015 0.0 0.0 ?
17 0.667 0.204 0.630 0.0 0.0 ?
18 0.704 0.972 0.248 0.0 0.0 ?
19 0.759 0.852 0.644 0.0 0.0 ?
20 0.981 0.787 0.078 0.0 -0.0 ?

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

data_mj21302_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28cq3h
_database_code_depnum_ccdc_archive 'CCDC 2096626'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 P), C50 H52 N6 O7'
_chemical_formula_sum            'C50 H52 F12 N6 O7 P2'
_chemical_formula_weight         1138.91
_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 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.22(2)
_cell_length_b                   19.51(5)
_cell_length_c                   20.82(5)
_cell_angle_alpha                62.99(5)
_cell_angle_beta                 86.96(6)
_cell_angle_gamma                78.01(5)
_cell_volume                     3260(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      49.117
_cell_measurement_theta_min      3.759
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1528 before and 0.1058 after correction. The Ratio of minimum to maximum transmission is 0.6665. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2692
_diffrn_reflns_av_unetI/netI     0.2146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        49.650
_diffrn_reflns_theta_max         49.650
_diffrn_reflns_theta_min         3.698
_diffrn_ambient_temperature      174.82
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             10023
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.2840
_refine_ls_R_factor_gt           0.1221
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3225
_refine_ls_wR_factor_ref         0.4298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C10-O3
 1.53 with sigma of 0.02
 C11-C10
 1.53 with sigma of 0.01
 O3-C9 = O3-C10
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C3(H3), C4(H4), C6(H6A), C7(H7), C17(H17), C18(H18), C20(H20),
  C21(H21), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45),
  C46(H46), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.2952(4) 1.1074(3) 0.3490(3) 0.1501(16) Uani 1 1 d . . . . .
F1 F 0.4494(10) 1.1048(6) 0.3170(6) 0.221(4) Uani 1 1 d . . . . .
F2 F 0.3662(18) 1.0669(6) 0.4263(6) 0.280(7) Uani 1 1 d . . . . .
F3 F 0.1493(12) 1.1005(7) 0.3901(9) 0.305(8) Uani 1 1 d . . . . .
F4 F 0.2972(9) 1.1886(5) 0.3484(5) 0.196(3) Uani 1 1 d . . . . .
F5 F 0.2387(17) 1.1438(8) 0.2724(7) 0.328(8) Uani 1 1 d . . . . .
F6 F 0.3067(8) 1.0169(5) 0.3599(5) 0.189(3) Uani 1 1 d . . . . .
P2 P 0.5514(5) 0.6830(4) 0.0990(3) 0.185(2) Uani 1 1 d . . . . .
F7 F 0.5490(9) 0.7168(7) 0.1542(6) 0.227(4) Uani 1 1 d . . . . .
F8 F 0.4994(17) 0.7787(10) 0.0302(8) 0.340(8) Uani 1 1 d . . . . .
F9 F 0.7164(11) 0.6912(9) 0.0784(8) 0.315(7) Uani 1 1 d . . . . .
F10 F 0.5763(16) 0.5966(8) 0.1614(7) 0.346(10) Uani 1 1 d . . . . .
F11 F 0.3836(9) 0.6842(7) 0.1100(5) 0.230(4) Uani 1 1 d . . . . .
F12 F 0.5554(13) 0.6504(8) 0.0408(6) 0.280(6) Uani 1 1 d . . . . .
O1 O 0.3213(7) 0.7930(4) 0.3547(4) 0.114(2) Uani 1 1 d . . . . .
O2 O 0.6615(8) 1.0588(6) 0.1376(4) 0.122(2) Uani 1 1 d . . . . .
O3 O 0.8392(15) 1.1603(8) 0.1278(8) 0.263(6) Uani 1 1 d D U . . .
O4 O 1.0882(12) 1.1617(6) 0.0348(5) 0.171(3) Uani 1 1 d . . . . .
O5 O 1.1952(8) 1.0109(6) 0.0453(5) 0.147(3) Uani 1 1 d . . . . .
O6 O 1.1390(8) 0.8640(5) 0.1384(4) 0.130(2) Uani 1 1 d . . . . .
O7 O 0.8054(9) 0.6262(5) 0.3875(4) 0.141(3) Uani 1 1 d . . . . .
N1 N 0.4095(8) 0.7345(7) 0.2846(5) 0.107(3) Uani 1 1 d . . . . .
H1 H 0.4604 0.7368 0.2470 0.129 Uiso 1 1 calc R . . . .
N2 N 0.3473(9) 0.6681(7) 0.3249(5) 0.109(3) Uani 1 1 d . . . . .
N3 N -0.0819(9) 0.2238(6) 0.4960(5) 0.106(3) Uani 1 1 d . . . . .
N4 N 0.2697(9) 0.0884(7) 0.6209(5) 0.110(3) Uani 1 1 d . . . . .
N5 N 0.7163(11) 0.5168(7) 0.3559(5) 0.118(3) Uani 1 1 d . . . . .
N6 N 0.7840(11) 0.5750(8) 0.3101(5) 0.126(3) Uani 1 1 d . . . . .
H6 H 0.8045 0.5775 0.2675 0.151 Uiso 1 1 calc R . . . .
C1 C 0.3944(11) 0.7950(8) 0.3013(6) 0.100(3) Uani 1 1 d . . . . .
C2 C 0.4608(10) 0.8645(7) 0.2550(5) 0.093(3) Uani 1 1 d . . . . .
C3 C 0.4095(11) 0.9359(8) 0.2580(6) 0.111(3) Uani 1 1 d . . . . .
H3 H 0.3282 0.9393 0.2871 0.133 Uiso 1 1 calc R . . . .
C4 C 0.4710(11) 1.0020(7) 0.2207(6) 0.107(3) Uani 1 1 d . . . . .
H4 H 0.4312 1.0492 0.2241 0.128 Uiso 1 1 calc R . . . .
C5 C 0.5951(13) 0.9980(8) 0.1771(6) 0.110(3) Uani 1 1 d . . . . .
C6 C 0.6425(11) 0.9248(8) 0.1739(6) 0.108(3) Uani 1 1 d . . . . .
H6A H 0.7225 0.9210 0.1443 0.129 Uiso 1 1 calc R . . . .
C7 C 0.5812(11) 0.8602(8) 0.2105(6) 0.114(4) Uani 1 1 d . . . . .
H7 H 0.6183 0.8133 0.2063 0.137 Uiso 1 1 calc R . . . .
C8 C 0.6053(12) 1.1342(7) 0.1408(6) 0.125(4) Uani 1 1 d . . . . .
H8A H 0.4991 1.1539 0.1247 0.149 Uiso 1 1 calc R . . . .
H8B H 0.6152 1.1262 0.1909 0.149 Uiso 1 1 calc R . . . .
C9 C 0.6894(19) 1.1892(11) 0.0951(10) 0.272(7) Uani 1 1 d D U . . .
H9A H 0.6476 1.2419 0.0916 0.327 Uiso 1 1 calc R . . . .
H9B H 0.6896 1.1929 0.0461 0.327 Uiso 1 1 calc R . . . .
C10 C 0.933(2) 1.2195(12) 0.1042(12) 0.304(7) Uani 1 1 d D U . . .
H10A H 0.8638 1.2711 0.0882 0.364 Uiso 1 1 calc R . . . .
H10B H 0.9873 1.2099 0.1482 0.364 Uiso 1 1 calc R . . . .
C11 C 1.043(2) 1.2302(13) 0.0487(12) 0.286(7) Uani 1 1 d D U . . .
H11A H 1.1314 1.2412 0.0640 0.344 Uiso 1 1 calc R . . . .
H11B H 1.0004 1.2766 0.0033 0.344 Uiso 1 1 calc R . . . .
C12 C 1.2344(15) 1.1238(8) 0.0633(9) 0.168(6) Uani 1 1 d . . . . .
H12A H 1.2361 1.0924 0.1164 0.201 Uiso 1 1 calc R . . . .
H12B H 1.2986 1.1624 0.0512 0.201 Uiso 1 1 calc R . . . .
C13 C 1.2865(15) 1.0686(10) 0.0254(7) 0.154(5) Uani 1 1 d . . . . .
H13A H 1.2793 1.1010 -0.0277 0.185 Uiso 1 1 calc R . . . .
H13B H 1.3914 1.0417 0.0400 0.185 Uiso 1 1 calc R . . . .
C14 C 1.2631(14) 0.9403(9) 0.0392(6) 0.135(4) Uani 1 1 d . . . . .
H14A H 1.3551 0.9141 0.0704 0.162 Uiso 1 1 calc R . . . .
H14B H 1.2900 0.9544 -0.0112 0.162 Uiso 1 1 calc R . . . .
C15 C 1.1571(13) 0.8850(7) 0.0615(6) 0.127(4) Uani 1 1 d . . . . .
H15A H 1.0610 0.9113 0.0335 0.152 Uiso 1 1 calc R . . . .
H15B H 1.1994 0.8379 0.0547 0.152 Uiso 1 1 calc R . . . .
C16 C 1.0563(12) 0.8050(8) 0.1792(6) 0.108(3) Uani 1 1 d . . . . .
C17 C 0.9925(14) 0.7662(8) 0.1529(7) 0.115(4) Uani 1 1 d . . . . .
H17 H 0.9988 0.7778 0.1035 0.138 Uiso 1 1 calc R . . . .
C18 C 0.9184(12) 0.7098(7) 0.1985(7) 0.113(3) Uani 1 1 d . . . . .
H18 H 0.8743 0.6827 0.1794 0.136 Uiso 1 1 calc R . . . .
C19 C 0.9035(13) 0.6893(8) 0.2739(7) 0.108(4) Uani 1 1 d . . . . .
C20 C 0.9678(13) 0.7335(9) 0.2954(7) 0.125(4) Uani 1 1 d . . . . .
H20 H 0.9605 0.7227 0.3447 0.150 Uiso 1 1 calc R . . . .
C21 C 1.0438(11) 0.7935(8) 0.2515(7) 0.121(4) Uani 1 1 d . . . . .
H21 H 1.0831 0.8236 0.2689 0.145 Uiso 1 1 calc R . . . .
C22 C 0.8234(13) 0.6310(9) 0.3257(8) 0.121(4) Uani 1 1 d . . . . .
C23 C 0.6831(14) 0.4712(10) 0.3340(9) 0.134(5) Uani 1 1 d . . . . .
H23 H 0.7046 0.4779 0.2866 0.161 Uiso 1 1 calc R . . . .
C24 C 0.6096(12) 0.4066(10) 0.3839(7) 0.115(4) Uani 1 1 d . . . . .
C25 C 0.5899(13) 0.3495(9) 0.3649(6) 0.116(4) Uani 1 1 d . . . . .
H25 H 0.6231 0.3530 0.3197 0.139 Uiso 1 1 calc R . . . .
C26 C 0.5244(13) 0.2882(8) 0.4087(8) 0.131(4) Uani 1 1 d . . . . .
H26 H 0.5090 0.2514 0.3930 0.157 Uiso 1 1 calc R . . . .
C27 C 0.4776(11) 0.2796(9) 0.4807(6) 0.113(4) Uani 1 1 d . . . . .
C28 C 0.5029(11) 0.3378(9) 0.4982(6) 0.107(3) Uani 1 1 d . . . . .
H28 H 0.4748 0.3340 0.5441 0.128 Uiso 1 1 calc R . . . .
C29 C 0.5679(12) 0.4021(7) 0.4514(6) 0.109(3) Uani 1 1 d . . . . .
H29 H 0.5825 0.4405 0.4652 0.130 Uiso 1 1 calc R . . . .
C30 C 0.4117(11) 0.2098(8) 0.5286(6) 0.108(3) Uani 1 1 d . . . . .
C31 C 0.4251(12) 0.1419(9) 0.5215(7) 0.119(4) Uani 1 1 d . . . . .
H31 H 0.4821 0.1358 0.4843 0.143 Uiso 1 1 calc R . . . .
C32 C 0.3537(13) 0.0807(7) 0.5698(8) 0.118(4) Uani 1 1 d . . . . .
H32 H 0.3666 0.0335 0.5654 0.142 Uiso 1 1 calc R . . . .
C33 C 0.2604(12) 0.1534(9) 0.6311(6) 0.113(4) Uani 1 1 d . . . . .
H33 H 0.2094 0.1554 0.6713 0.135 Uiso 1 1 calc R . . . .
C34 C 0.3217(10) 0.2161(7) 0.5858(6) 0.100(3) Uani 1 1 d . . . . .
H34 H 0.3055 0.2625 0.5918 0.120 Uiso 1 1 calc R . . . .
C35 C 0.1877(12) 0.0272(6) 0.6664(6) 0.113(3) Uani 1 1 d . . . . .
H35A H 0.2019 0.0144 0.7178 0.135 Uiso 1 1 calc R . . . .
H35B H 0.2253 -0.0211 0.6610 0.135 Uiso 1 1 calc R . . . .
C36 C 0.0195(11) 0.0585(6) 0.6426(6) 0.110(3) Uani 1 1 d . . . . .
H36A H -0.0361 0.0196 0.6770 0.132 Uiso 1 1 calc R . . . .
H36B H -0.0140 0.1077 0.6471 0.132 Uiso 1 1 calc R . . . .
C37 C -0.0231(10) 0.0749(6) 0.5670(6) 0.101(3) Uani 1 1 d . . . . .
H37A H -0.0609 0.0296 0.5700 0.121 Uiso 1 1 calc R . . . .
H37B H 0.0676 0.0782 0.5390 0.121 Uiso 1 1 calc R . . . .
C38 C -0.1404(10) 0.1503(7) 0.5250(6) 0.109(3) Uani 1 1 d . . . . .
H38A H -0.1834 0.1467 0.4843 0.130 Uiso 1 1 calc R . . . .
H38B H -0.2215 0.1534 0.5573 0.130 Uiso 1 1 calc R . . . .
C39 C -0.1032(11) 0.2761(7) 0.5224(6) 0.100(3) Uani 1 1 d . . . . .
H39 H -0.1608 0.2681 0.5634 0.119 Uiso 1 1 calc R . . . .
C40 C -0.0410(10) 0.3416(7) 0.4896(6) 0.101(3) Uani 1 1 d . . . . .
H40 H -0.0590 0.3785 0.5085 0.121 Uiso 1 1 calc R . . . .
C41 C 0.0505(11) 0.3569(7) 0.4279(5) 0.097(3) Uani 1 1 d . . . . .
C42 C 0.0726(12) 0.2999(7) 0.4042(6) 0.108(3) Uani 1 1 d . . . . .
H42 H 0.1327 0.3063 0.3641 0.130 Uiso 1 1 calc R . . . .
C43 C 0.0108(11) 0.2343(8) 0.4364(6) 0.112(3) Uani 1 1 d . . . . .
H43 H 0.0296 0.1960 0.4190 0.134 Uiso 1 1 calc R . . . .
C44 C 0.1222(11) 0.4240(8) 0.3983(6) 0.106(3) Uani 1 1 d . . . . .
C45 C 0.1518(11) 0.4672(7) 0.4343(6) 0.102(3) Uani 1 1 d . . . . .
H45 H 0.1253 0.4503 0.4830 0.123 Uiso 1 1 calc R . . . .
C46 C 0.2157(12) 0.5311(7) 0.4028(6) 0.100(3) Uani 1 1 d . . . . .
H46 H 0.2281 0.5582 0.4296 0.120 Uiso 1 1 calc R . . . .
C47 C 0.2634(11) 0.5579(7) 0.3329(7) 0.100(3) Uani 1 1 d . . . . .
C48 C 0.2358(13) 0.5209(7) 0.2933(6) 0.123(4) Uani 1 1 d . . . . .
H48 H 0.2646 0.5396 0.2447 0.148 Uiso 1 1 calc R . . . .
C49 C 0.1631(12) 0.4534(7) 0.3245(7) 0.126(4) Uani 1 1 d . . . . .
H49 H 0.1432 0.4293 0.2961 0.151 Uiso 1 1 calc R . . . .
C50 C 0.3339(12) 0.6255(8) 0.2947(7) 0.124(4) Uani 1 1 d . . . . .
H50 H 0.3693 0.6375 0.2479 0.148 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
P1 F1 1.539(9) . ?
P1 F2 1.546(12) . ?
P1 F3 1.552(9) . ?
P1 F4 1.583(9) . ?
P1 F5 1.492(12) . ?
P1 F6 1.654(10) . ?
P2 F7 1.561(9) . ?
P2 F8 1.743(16) . ?
P2 F9 1.578(10) . ?
P2 F10 1.570(12) . ?
P2 F11 1.549(10) . ?
P2 F12 1.600(11) . ?
O1 C1 1.260(11) . ?
O2 C5 1.348(12) . ?
O2 C8 1.485(12) . ?
O3 C9 1.454(10) . ?
O3 C10 1.474(9) . ?
O4 C11 1.468(18) . ?
O4 C12 1.410(13) . ?
O5 C13 1.442(13) . ?
O5 C14 1.448(13) . ?
O6 C15 1.472(12) . ?
O6 C16 1.427(13) . ?
O7 C22 1.251(14) . ?
N1 H1 0.8800 . ?
N1 N2 1.408(11) . ?
N1 C1 1.353(12) . ?
N2 C50 1.276(13) . ?
N3 C38 1.488(12) . ?
N3 C39 1.340(12) . ?
N3 C43 1.428(12) . ?
N4 C32 1.329(13) . ?
N4 C33 1.362(13) . ?
N4 C35 1.471(12) . ?
N5 N6 1.354(12) . ?
N5 C23 1.260(13) . ?
N6 H6 0.8800 . ?
N6 C22 1.390(15) . ?
C1 C2 1.495(14) . ?
C2 C3 1.403(13) . ?
C2 C7 1.421(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.434(14) . ?
C5 C6 1.434(14) . ?
C6 H6A 0.9500 . ?
C6 C7 1.366(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.413(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.465(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.590(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.507(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.347(14) . ?
C16 C21 1.419(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.440(15) . ?
C19 C20 1.374(15) . ?
C19 C22 1.467(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(15) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.488(17) . ?
C24 C25 1.388(16) . ?
C24 C29 1.405(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.482(15) . ?
C27 C28 1.402(15) . ?
C27 C30 1.504(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.423(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(14) . ?
C30 C34 1.453(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.427(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.374(13) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.561(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.515(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.377(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.448(13) . ?
C41 C42 1.384(13) . ?
C41 C44 1.453(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.427(14) . ?
C44 C49 1.436(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.361(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(13) . ?
C47 C48 1.380(14) . ?
C47 C50 1.463(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.466(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
F1 P1 F2 91.0(8) . . ?
F1 P1 F3 172.6(9) . . ?
F1 P1 F4 91.4(5) . . ?
F1 P1 F6 87.6(5) . . ?
F2 P1 F3 82.4(8) . . ?
F2 P1 F4 87.2(5) . . ?
F2 P1 F6 85.2(5) . . ?
F3 P1 F4 91.7(5) . . ?
F3 P1 F6 88.5(5) . . ?
F4 P1 F6 172.3(6) . . ?
F5 P1 F1 84.5(8) . . ?
F5 P1 F2 175.2(8) . . ?
F5 P1 F3 102.0(9) . . ?
F5 P1 F4 94.6(7) . . ?
F5 P1 F6 93.0(7) . . ?
F7 P2 F8 89.2(8) . . ?
F7 P2 F9 93.9(6) . . ?
F7 P2 F10 91.4(8) . . ?
F7 P2 F12 178.5(8) . . ?
F9 P2 F8 86.2(8) . . ?
F9 P2 F12 85.2(6) . . ?
F10 P2 F8 172.6(8) . . ?
F10 P2 F9 101.2(9) . . ?
F10 P2 F12 90.0(9) . . ?
F11 P2 F7 87.9(5) . . ?
F11 P2 F8 86.9(7) . . ?
F11 P2 F9 172.8(9) . . ?
F11 P2 F10 85.7(7) . . ?
F11 P2 F12 92.9(6) . . ?
F12 P2 F8 89.6(8) . . ?
C5 O2 C8 118.1(9) . . ?
C9 O3 C10 115.2(17) . . ?
C12 O4 C11 109.0(14) . . ?
C13 O5 C14 115.2(11) . . ?
C16 O6 C15 118.3(9) . . ?
N2 N1 H1 118.6 . . ?
C1 N1 H1 118.6 . . ?
C1 N1 N2 122.8(10) . . ?
C50 N2 N1 117.1(10) . . ?
C39 N3 C38 126.3(10) . . ?
C39 N3 C43 120.0(10) . . ?
C43 N3 C38 113.6(10) . . ?
C32 N4 C33 119.5(11) . . ?
C32 N4 C35 120.4(11) . . ?
C33 N4 C35 120.1(10) . . ?
C23 N5 N6 118.1(14) . . ?
N5 N6 H6 117.6 . . ?
N5 N6 C22 124.8(11) . . ?
C22 N6 H6 117.6 . . ?
O1 C1 N1 119.5(11) . . ?
O1 C1 C2 120.6(11) . . ?
N1 C1 C2 119.9(11) . . ?
C3 C2 C1 119.7(10) . . ?
C3 C2 C7 117.8(11) . . ?
C7 C2 C1 122.5(11) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(10) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(11) . . ?
C5 C4 H4 120.4 . . ?
O2 C5 C4 124.3(12) . . ?
O2 C5 C6 120.0(11) . . ?
C4 C5 C6 115.6(12) . . ?
C5 C6 H6A 117.6 . . ?
C7 C6 C5 124.8(11) . . ?
C7 C6 H6A 117.6 . . ?
C2 C7 H7 120.6 . . ?
C6 C7 C2 118.8(11) . . ?
C6 C7 H7 120.6 . . ?
O2 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 O2 108.4(12) . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O3 C9 H9A 110.5 . . ?
O3 C9 H9B 110.5 . . ?
C8 C9 O3 106.1(13) . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
O3 C10 H10A 106.1 . . ?
O3 C10 H10B 106.2 . . ?
H10A C10 H10B 106.3 . . ?
C11 C10 O3 124.8(14) . . ?
C11 C10 H10A 106.1 . . ?
C11 C10 H10B 106.2 . . ?
O4 C11 H11A 108.9 . . ?
O4 C11 H11B 108.9 . . ?
C10 C11 O4 113.3(15) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.7 . . ?
O4 C12 H12A 111.0 . . ?
O4 C12 H12B 111.0 . . ?
O4 C12 C13 103.7(12) . . ?
H12A C12 H12B 109.0 . . ?
C13 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
O5 C13 C12 110.4(11) . . ?
O5 C13 H13A 109.6 . . ?
O5 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O5 C14 H14A 109.6 . . ?
O5 C14 H14B 109.6 . . ?
O5 C14 C15 110.1(10) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
O6 C15 C14 103.2(10) . . ?
O6 C15 H15A 111.1 . . ?
O6 C15 H15B 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 O6 125.1(12) . . ?
C17 C16 C21 123.2(12) . . ?
C21 C16 O6 111.7(13) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(12) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.7(12) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C22 126.9(13) . . ?
C20 C19 C18 113.3(13) . . ?
C20 C19 C22 119.8(13) . . ?
C19 C20 H20 116.8 . . ?
C19 C20 C21 126.4(13) . . ?
C21 C20 H20 116.8 . . ?
C16 C21 H21 122.8 . . ?
C20 C21 C16 114.4(12) . . ?
C20 C21 H21 122.8 . . ?
O7 C22 N6 119.5(12) . . ?
O7 C22 C19 119.4(15) . . ?
N6 C22 C19 120.7(13) . . ?
N5 C23 H23 120.7 . . ?
N5 C23 C24 118.6(15) . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.8(13) . . ?
C25 C24 C29 120.7(13) . . ?
C29 C24 C23 119.5(14) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.6(12) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(12) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C30 118.2(14) . . ?
C28 C27 C26 115.7(12) . . ?
C28 C27 C30 126.1(12) . . ?
C27 C28 H28 118.0 . . ?
C27 C28 C29 124.0(11) . . ?
C29 C28 H28 118.0 . . ?
C24 C29 C28 117.4(12) . . ?
C24 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C31 C30 C27 125.9(12) . . ?
C31 C30 C34 117.4(11) . . ?
C34 C30 C27 116.7(11) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(11) . . ?
C32 C31 H31 119.9 . . ?
N4 C32 C31 121.3(11) . . ?
N4 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
N4 C33 H33 118.6 . . ?
N4 C33 C34 122.8(11) . . ?
C34 C33 H33 118.6 . . ?
C30 C34 H34 120.7 . . ?
C33 C34 C30 118.5(11) . . ?
C33 C34 H34 120.7 . . ?
N4 C35 H35A 110.0 . . ?
N4 C35 H35B 110.0 . . ?
N4 C35 C36 108.7(8) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 C35 116.7(8) . . ?
C37 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C36 C37 C38 115.7(8) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N3 C38 C37 114.1(8) . . ?
N3 C38 H38A 108.7 . . ?
N3 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N3 C39 H39 120.2 . . ?
N3 C39 C40 119.6(10) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C41 123.3(11) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 C44 121.2(11) . . ?
C42 C41 C40 114.8(11) . . ?
C42 C41 C44 123.8(10) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.5(11) . . ?
C43 C42 H42 118.8 . . ?
N3 C43 H43 120.1 . . ?
C42 C43 N3 119.9(11) . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C41 126.6(11) . . ?
C45 C44 C49 115.1(12) . . ?
C49 C44 C41 118.2(11) . . ?
C44 C45 H45 118.1 . . ?
C46 C45 C44 123.8(11) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(11) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C50 126.1(12) . . ?
C48 C47 C46 118.0(11) . . ?
C48 C47 C50 115.8(12) . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.5(11) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.4(11) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N2 C50 C47 119.4(12) . . ?
N2 C50 H50 120.3 . . ?
C47 C50 H50 120.3 . . ?

_smtbx_masks_special_details     ?
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 0.025 -0.008 0.181 27.5 10.9 ?
2 -0.025 0.008 0.819 27.5 10.9 ?
3 -0.428 0.500 0.000 785.1 217.1 ?

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

data_210519cq_114c_0m
_audit_block_doi                 10.5517/ccdc.csd.cc28bvq6
_database_code_depnum_ccdc_archive 'CCDC 2095808'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cl), C48 H46 N32 O16, C54 H52 N6 O7, 2(H2 O)'
_chemical_formula_sum            'C102 H102 Cl2 N38 O25'
_chemical_formula_weight         2331.11
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5032(6)
_cell_length_b                   23.2785(10)
_cell_length_c                   23.8851(11)
_cell_angle_alpha                107.441(3)
_cell_angle_beta                 93.266(3)
_cell_angle_gamma                104.627(3)
_cell_volume                     7366.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1332 before and 0.0887 after correction. The Ratio of minimum to maximum transmission is 0.7323. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93616
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.148
_diffrn_reflns_theta_min         2.845
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15909
_reflns_number_total             27956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         27956
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.1686
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3688
_refine_ls_wR_factor_ref         0.3908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O21-C100 = C101-C100 = O22-C101 = O22-C102 = O20-C85 = O20-C84 = C84-C83 =
 O19-C83 = O19-C82
 1.5 with sigma of 0.02
 H24D-H60A
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C87 \\sim C86 \\sim C80 \\sim C79 \\sim C78: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Free rotating group:
 O23(H23A,H23B), O24(H24C,H24D)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C10(H10), C16(H16), C18(H18), C20(H20), C21(H21),
 C28(H28), C30(H30), C34(H34), C35(H35), C42(H42), C44(H44), C48(H48), C49(H49)
4.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,H14B), C24(H24A,H24B),
 C26(H26A,H26B), C31(H31A,H31B), C33(H33A,H33B), C36(H36A,H36B), C39(H39A,H39B),
  C41(H41A,H41B), C45(H45A,H45B), C47(H47A,H47B), C50(H50A,H50B), C60(H60A,
 H60B), C65(H65A,H65B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,
 H10F)
4.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), N32(H32), N0AA(H0AA), C52(H52), C54(H54), C55(H55),
 C58(H58), C59(H59), C62(H62), C63(H63), C66(H66), C67(H67), C69(H69), C70(H70),
  C72(H72), C73(H73), C75(H75), C87(H87), C86(H86), C79(H79), C78(H78),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C97(H97), C98(H98), C103(H103), C104(H104)
4.e Fitted hexagon refined as free rotating group:
 C77(C87,C86,C80,C79,C78)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.8581(3) 0.6511(2) 0.4597(3) 0.171(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9376(3) 1.08757(17) 1.03038(15) 0.1128(10) Uani 1 1 d . . . . .
O1 O 0.8641(4) 0.8130(2) 0.6945(2) 0.0556(14) Uani 1 1 d . . . . .
O2 O 0.8179(5) 1.0788(3) 0.7698(3) 0.0783(19) Uani 1 1 d . . . . .
O3 O 0.7785(4) 0.7804(3) 0.8412(3) 0.0651(15) Uani 1 1 d . . . . .
O4 O 0.7006(5) 1.0418(3) 0.9012(3) 0.0768(18) Uani 1 1 d . . . . .
O5 O 0.4407(5) 0.9534(3) 0.9192(3) 0.0771(18) Uani 1 1 d . . . . .
O6 O 0.1943(4) 0.8668(3) 0.8283(3) 0.0691(16) Uani 1 1 d . . . . .
O7 O 0.3014(5) 0.6192(3) 0.7829(4) 0.096(3) Uani 1 1 d . . . . .
O8 O 0.2420(4) 0.6021(3) 0.6197(3) 0.0733(19) Uani 1 1 d . . . . .
O9 O 0.3327(4) 0.6231(2) 0.4665(3) 0.0658(16) Uani 1 1 d . . . . .
O10 O 0.2110(4) 0.8669(3) 0.5381(3) 0.0761(18) Uani 1 1 d . . . . .
O11 O 0.0875(4) 0.8312(3) 0.6695(3) 0.0707(17) Uani 1 1 d . . . . .
O12 O 0.4634(5) 0.9438(3) 0.5223(3) 0.0770(19) Uani 1 1 d . . . . .
O13 O 0.7072(5) 1.0342(3) 0.6098(3) 0.0800(19) Uani 1 1 d . . . . .
O14 O 0.8035(4) 0.7851(3) 0.5293(3) 0.0658(16) Uani 1 1 d . . . . .
O15 O 0.5682(4) 0.7005(3) 0.4204(3) 0.0621(15) Uani 1 1 d . . . . .
N1 N 0.9172(5) 0.9096(3) 0.6796(3) 0.0566(17) Uani 1 1 d . . . . .
N2 N 0.8962(5) 1.0151(3) 0.7108(4) 0.070(2) Uani 1 1 d . . . . .
N3 N 0.8893(5) 1.0149(3) 0.8026(4) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.9045(5) 0.9080(3) 0.7721(3) 0.0545(16) Uani 1 1 d . . . . .
N5 N 0.8441(5) 0.8877(3) 0.8581(3) 0.0559(17) Uani 1 1 d . . . . .
N6 N 0.7428(6) 0.8589(4) 0.9151(3) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.7045(5) 0.9586(4) 0.9335(3) 0.067(2) Uani 1 1 d . . . . .
N8 N 0.8188(6) 0.9916(4) 0.8829(3) 0.072(2) Uani 1 1 d . . . . .
N9 N 0.3913(6) 0.8588(5) 0.9355(3) 0.080(3) Uani 1 1 d . . . . .
N10 N 0.2381(6) 0.8013(4) 0.8753(4) 0.072(2) Uani 1 1 d . . . . .
N11 N 0.1325(5) 0.7601(4) 0.7919(4) 0.067(2) Uani 1 1 d . . . . .
N1AA N 0.1819(5) 0.6663(4) 0.7766(4) 0.069(2) Uani 1 1 d . . . . .
N13 N 0.2768(6) 0.7037(4) 0.8621(5) 0.083(3) Uani 1 1 d . . . . .
N14 N 0.4331(6) 0.7596(4) 0.9194(4) 0.081(3) Uani 1 1 d . . . . .
N15 N 0.5901(7) 0.8117(4) 0.9366(4) 0.072(2) Uani 1 1 d . . . . .
O16 O 0.5435(5) 0.7043(4) 0.8857(3) 0.085(2) Uani 1 1 d . . . . .
N17 N 0.1363(5) 0.6494(3) 0.6713(4) 0.068(2) Uani 1 1 d . . . . .
N18 N 0.1454(5) 0.6474(3) 0.5771(4) 0.065(2) Uani 1 1 d . . . . .
N19 N 0.2078(5) 0.6673(3) 0.4913(3) 0.0610(18) Uani 1 1 d . . . . .
N20 N 0.3066(5) 0.7020(3) 0.4311(3) 0.0590(17) Uani 1 1 d . . . . .
N21 N 0.2601(6) 0.7987(3) 0.4608(4) 0.077(2) Uani 1 1 d . . . . .
N22 N 0.1514(5) 0.7610(3) 0.5133(3) 0.0598(18) Uani 1 1 d . . . . .
N23 N 0.0819(5) 0.7381(3) 0.5970(4) 0.0633(19) Uani 1 1 d . . . . .
N24 N 0.0708(5) 0.7373(3) 0.6890(4) 0.065(2) Uani 1 1 d . . . . .
N25 N 0.5708(6) 0.9023(4) 0.4710(4) 0.068(2) Uani 1 1 d . . . . .
N26 N 0.7239(6) 0.9583(3) 0.5271(4) 0.0652(19) Uani 1 1 d . . . . .
N27 N 0.8359(6) 0.9923(3) 0.6091(4) 0.071(2) Uani 1 1 d . . . . .
N28 N 0.8710(5) 0.8909(3) 0.5756(3) 0.0592(18) Uani 1 1 d . . . . .
N29 N 0.7629(5) 0.8582(3) 0.4951(4) 0.067(2) Uani 1 1 d . . . . .
N30 N 0.6115(5) 0.8039(3) 0.4276(4) 0.066(2) Uani 1 1 d . . . . .
N31 N 0.4583(5) 0.7527(3) 0.4065(3) 0.0649(19) Uani 1 1 d . . . . .
C1 C 0.8930(6) 0.8712(4) 0.7133(4) 0.057(2) Uani 1 1 d . . . . .
C2 C 0.9550(6) 0.9754(4) 0.7161(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 1.022580 0.993309 0.710163 0.079 Uiso 1 1 calc R . . . .
C3 C 0.8643(6) 1.0404(4) 0.7609(5) 0.074(3) Uani 1 1 d . . . . .
C4 C 0.9506(6) 0.9740(4) 0.7804(5) 0.070(3) Uani 1 1 d . . . . .
H4 H 1.015835 0.989495 0.804589 0.084 Uiso 1 1 calc R . . . .
C5 C 0.9144(6) 0.8812(4) 0.8193(4) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.909034 0.836007 0.801242 0.073 Uiso 1 1 calc R . . . .
H5B H 0.979289 0.901940 0.842661 0.073 Uiso 1 1 calc R . . . .
C6 C 0.7885(6) 0.8381(5) 0.8685(4) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.7751(7) 0.9267(4) 0.9416(4) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.803175 0.939729 0.984212 0.083 Uiso 1 1 calc R . . . .
C8 C 0.7332(6) 1.0012(5) 0.9054(4) 0.066(2) Uani 1 1 d . . . . .
C9 C 0.8787(7) 1.0375(4) 0.8620(5) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.851003 1.073278 0.867913 0.093 Uiso 1 1 calc R . . . .
H9B H 0.943186 1.053501 0.886220 0.093 Uiso 1 1 calc R . . . .
C10 C 0.8494(7) 0.9463(4) 0.9047(4) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.914996 0.965195 0.928617 0.077 Uiso 1 1 calc R . . . .
C11 C 0.6314(8) 0.9655(5) 0.9712(4) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.659770 0.974513 1.012667 0.092 Uiso 1 1 calc R . . . .
H11B H 0.609490 1.001997 0.969356 0.092 Uiso 1 1 calc R . . . .
N12 N 0.5506(6) 0.9116(5) 0.9554(4) 0.080(3) Uani 1 1 d . . . . .
C13 C 0.4616(8) 0.9129(5) 0.9339(4) 0.075(3) Uani 1 1 d . . . . .
C14 C 0.2914(7) 0.8499(5) 0.9302(5) 0.082(3) Uani 1 1 d . . . . .
H14A H 0.278334 0.890139 0.931936 0.098 Uiso 1 1 calc R . . . .
H14B H 0.267161 0.838413 0.964458 0.098 Uiso 1 1 calc R . . . .
C15 C 0.1879(7) 0.8142(5) 0.8308(4) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.1379(7) 0.7078(4) 0.8125(6) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.072830 0.684863 0.818290 0.095 Uiso 1 1 calc R . . . .
C17 C 0.2573(7) 0.6603(5) 0.8053(5) 0.074(3) Uani 1 1 d . . . . .
C18 C 0.2043(8) 0.7377(5) 0.8705(5) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.169591 0.732365 0.904442 0.097 Uiso 1 1 calc R . . . .
C19 C 0.3490(10) 0.7069(6) 0.9059(6) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.342332 0.676151 0.925267 0.121 Uiso 1 1 calc R . . . .
C20 C 0.4379(7) 0.8206(5) 0.9601(5) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.412763 0.816821 0.997310 0.091 Uiso 1 1 calc R . . . .
C21 C 0.5444(7) 0.8577(5) 0.9732(4) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.569328 0.870130 1.016272 0.094 Uiso 1 1 calc R . . . .
C22 C 0.6886(7) 0.8203(5) 0.9457(4) 0.074(3) Uani 1 1 d . . . . .
H22 H 0.717709 0.802206 0.970083 0.089 Uiso 1 1 calc R . . . .
C23 C 0.5294(9) 0.7580(7) 0.9138(5) 0.087(4) Uani 1 1 d . . . . .
C24 C 0.1323(8) 0.6211(5) 0.7191(6) 0.084(4) Uani 1 1 d . . . . .
H24A H 0.064045 0.603545 0.722736 0.101 Uiso 1 1 calc R . . . .
H24B H 0.161870 0.586071 0.708366 0.101 Uiso 1 1 calc R . . . .
C25 C 0.1820(6) 0.6290(4) 0.6227(5) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.1606(8) 0.6207(4) 0.5133(5) 0.085(3) Uani 1 1 d . . . . .
H26A H 0.198864 0.590504 0.510824 0.101 Uiso 1 1 calc R . . . .
H26B H 0.097355 0.597529 0.488487 0.101 Uiso 1 1 calc R . . . .
C27 C 0.2862(6) 0.6594(4) 0.4626(4) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.2294(6) 0.7311(4) 0.4309(4) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.197128 0.720708 0.389553 0.079 Uiso 1 1 calc R . . . .
C29 C 0.2067(7) 0.8143(4) 0.5076(5) 0.065(2) Uani 1 1 d . . . . .
C30 C 0.1596(6) 0.7039(4) 0.4680(4) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.095939 0.677799 0.443787 0.071 Uiso 1 1 calc R . . . .
C31 C 0.0741(6) 0.7597(4) 0.5479(5) 0.069(3) Uani 1 1 d . . . . .
H31A H 0.067323 0.802698 0.562779 0.083 Uiso 1 1 calc R . . . .
H31B H 0.013930 0.732724 0.521333 0.083 Uiso 1 1 calc R . . . .
C32 C 0.0804(5) 0.7731(4) 0.6526(5) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.0516(6) 0.7564(4) 0.7501(4) 0.065(2) Uani 1 1 d . . . . .
H33A H -0.006889 0.725865 0.754130 0.078 Uiso 1 1 calc R . . . .
H33B H 0.039096 0.797933 0.759904 0.078 Uiso 1 1 calc R . . . .
C34 C 0.0557(7) 0.6708(4) 0.6560(5) 0.070(3) Uani 1 1 d . . . . .
H34 H -0.007581 0.643707 0.659787 0.084 Uiso 1 1 calc R . . . .
C35 C 0.0624(6) 0.6721(4) 0.5921(5) 0.072(3) Uani 1 1 d . . . . .
H35 H 0.002061 0.645629 0.564369 0.087 Uiso 1 1 calc R . . . .
C36 C 0.3136(8) 0.8454(5) 0.4402(6) 0.089(3) Uani 1 1 d . . . . .
H36A H 0.304075 0.886321 0.462494 0.107 Uiso 1 1 calc R . . . .
H36B H 0.289623 0.835822 0.397822 0.107 Uiso 1 1 calc R . . . .
N37 N 0.4156(6) 0.8503(4) 0.4467(4) 0.079(3) Uani 1 1 d . . . . .
C38 C 0.4827(7) 0.9034(5) 0.4846(5) 0.064(2) Uani 1 1 d . . . . .
C39 C 0.6510(7) 0.9608(4) 0.4899(5) 0.073(3) Uani 1 1 d . . . . .
H39A H 0.676670 0.968475 0.454432 0.088 Uiso 1 1 calc R . . . .
H39B H 0.626454 0.996470 0.510248 0.088 Uiso 1 1 calc R . . . .
C40 C 0.7505(8) 0.9983(4) 0.5845(5) 0.073(3) Uani 1 1 d . . . . .
C41 C 0.8961(7) 1.0383(4) 0.6610(5) 0.079(3) Uani 1 1 d . . . . .
H41A H 0.873046 1.076220 0.671645 0.094 Uiso 1 1 calc R . . . .
H41B H 0.962709 1.050473 0.652137 0.094 Uiso 1 1 calc R . . . .
C42 C 0.8723(6) 0.9489(4) 0.5651(5) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.937721 0.970092 0.558324 0.081 Uiso 1 1 calc R . . . .
C43 C 0.8118(6) 0.8389(4) 0.5325(4) 0.061(2) Uani 1 1 d . . . . .
C44 C 0.7979(7) 0.9270(4) 0.5080(5) 0.067(2) Uani 1 1 d . . . . .
H44 H 0.827281 0.938446 0.474497 0.081 Uiso 1 1 calc R . . . .
C45 C 0.7174(6) 0.8165(4) 0.4359(5) 0.071(3) Uani 1 1 d . . . . .
H45A H 0.733420 0.776187 0.428564 0.086 Uiso 1 1 calc R . . . .
H45B H 0.744100 0.835541 0.406265 0.086 Uiso 1 1 calc R . . . .
C46 C 0.5522(7) 0.7474(4) 0.4198(4) 0.064(2) Uani 1 1 d . . . . .
C47 C 0.3741(7) 0.6982(4) 0.3897(4) 0.074(3) Uani 1 1 d . . . . .
H47A H 0.341315 0.693439 0.350384 0.089 Uiso 1 1 calc R . . . .
H47B H 0.395565 0.660223 0.385800 0.089 Uiso 1 1 calc R . . . .
C48 C 0.4556(8) 0.8123(5) 0.4028(4) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.428390 0.808664 0.362013 0.090 Uiso 1 1 calc R . . . .
C49 C 0.5652(8) 0.8511(5) 0.4185(5) 0.073(3) Uani 1 1 d . . . . .
H49 H 0.588744 0.866073 0.385365 0.088 Uiso 1 1 calc R . . . .
C50 C 0.9374(6) 0.8866(4) 0.6177(4) 0.065(2) Uani 1 1 d . . . . .
H50A H 1.002486 0.911190 0.615017 0.078 Uiso 1 1 calc R . . . .
H50B H 0.937493 0.842204 0.608232 0.078 Uiso 1 1 calc R . . . .
O0AA O 0.7121(5) -0.0571(3) 0.3517(3) 0.0726(18) Uani 1 1 d . . . . .
O17 O 0.4259(6) 1.1214(4) 0.8358(4) 0.101(2) Uani 1 1 d . . . . .
O18 O 0.4366(10) 1.3526(6) 0.7365(6) 0.161(4) Uani 1 1 d . . . . .
O19 O 0.2858(10) 1.4128(7) 0.7706(6) 0.189(5) Uani 1 1 d D U . . .
O20 O 0.1540(8) 1.4345(5) 0.8419(5) 0.150(4) Uani 1 1 d D U . . .
O21 O 0.9669(6) -0.2054(4) 0.1998(5) 0.119(3) Uani 1 1 d D . . . .
O22 O 0.9387(8) -0.3293(4) 0.1309(5) 0.133(4) Uani 1 1 d D . . . .
N32 N 0.7345(5) -0.0009(3) 0.2897(3) 0.0555(16) Uani 1 1 d . . . . .
H32 H 0.756799 0.003635 0.257273 0.067 Uiso 1 1 calc R . . . .
N33 N 0.6853(5) 0.0409(3) 0.3221(3) 0.0551(16) Uani 1 1 d . . . . .
N34 N 0.4132(4) 0.3646(3) 0.4652(3) 0.0464(14) Uani 1 1 d . . . . .
N35 N 0.5652(5) 0.6477(3) 0.7338(3) 0.0542(16) Uani 1 1 d . . . . .
N36 N 0.5330(6) 1.0488(4) 0.7781(3) 0.073(2) Uani 1 1 d . . . . .
N0AA N 0.5255(7) 1.1022(4) 0.7658(4) 0.086(3) Uani 1 1 d . . . . .
H0AA H 0.554768 1.112311 0.737429 0.103 Uiso 1 1 calc R . . . .
C51 C 0.7469(6) -0.0483(4) 0.3093(4) 0.057(2) Uani 1 1 d . . . . .
C52 C 0.6916(5) 0.0880(4) 0.3067(4) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.724138 0.091760 0.273992 0.065 Uiso 1 1 calc R . . . .
C53 C 0.6495(5) 0.1391(3) 0.3383(4) 0.0507(18) Uani 1 1 d . . . . .
C54 C 0.6645(6) 0.1921(4) 0.3210(4) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.703644 0.196655 0.291197 0.069 Uiso 1 1 calc R . . . .
C55 C 0.6225(6) 0.2374(3) 0.3472(3) 0.0509(18) Uani 1 1 d . . . . .
H55 H 0.632072 0.273548 0.335030 0.061 Uiso 1 1 calc R . . . .
C56 C 0.5650(5) 0.2319(3) 0.3921(3) 0.0466(17) Uani 1 1 d . . . . .
C57 C 0.5119(5) 0.2782(3) 0.4167(3) 0.0438(16) Uani 1 1 d . . . . .
C58 C 0.4285(6) 0.2623(3) 0.4394(4) 0.0514(19) Uani 1 1 d . . . . .
H58 H 0.403283 0.219996 0.437925 0.062 Uiso 1 1 calc R . . . .
C59 C 0.3785(6) 0.3050(3) 0.4644(4) 0.0510(18) Uani 1 1 d . . . . .
H59 H 0.321456 0.292472 0.480639 0.061 Uiso 1 1 calc R . . . .
C60 C 0.3660(6) 0.4130(4) 0.4950(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.364774 0.440373 0.470388 0.072 Uiso 1 1 calc DR . . . .
H60B H 0.298447 0.391680 0.496692 0.072 Uiso 1 1 calc R . . . .
C61 C 0.4120(5) 0.4527(3) 0.5552(4) 0.0460(17) Uani 1 1 d . . . . .
C62 C 0.3675(5) 0.4933(3) 0.5921(4) 0.053(2) Uani 1 1 d . . . . .
H62 H 0.303999 0.492179 0.578414 0.063 Uiso 1 1 calc R . . . .
C63 C 0.4095(6) 0.5334(4) 0.6453(4) 0.055(2) Uani 1 1 d . . . . .
H63 H 0.376236 0.560354 0.668102 0.066 Uiso 1 1 calc R . . . .
C64 C 0.5040(6) 0.5362(3) 0.6683(4) 0.054(2) Uani 1 1 d . . . . .
C65 C 0.5499(7) 0.5806(4) 0.7273(4) 0.073(3) Uani 1 1 d . . . . .
H65A H 0.613043 0.573925 0.736502 0.088 Uiso 1 1 calc R . . . .
H65B H 0.509543 0.570621 0.757092 0.088 Uiso 1 1 calc R . . . .
C66 C 0.6393(6) 0.6791(4) 0.7132(4) 0.060(2) Uani 1 1 d . . . . .
H66 H 0.683244 0.657948 0.694766 0.072 Uiso 1 1 calc R . . . .
C67 C 0.6526(5) 0.7399(4) 0.7180(3) 0.0514(19) Uani 1 1 d . . . . .
H67 H 0.706179 0.761023 0.703574 0.062 Uiso 1 1 calc R . . . .
C68 C 0.5882(6) 0.7726(4) 0.7441(3) 0.055(2) Uani 1 1 d . . . . .
C69 C 0.5085(6) 0.7397(4) 0.7630(4) 0.060(2) Uani 1 1 d . . . . .
H69 H 0.460181 0.758599 0.777830 0.072 Uiso 1 1 calc R . . . .
C70 C 0.5025(6) 0.6776(4) 0.7593(4) 0.068(2) Uani 1 1 d . . . . .
H70 H 0.452192 0.655702 0.775461 0.081 Uiso 1 1 calc R . . . .
C71 C 0.5981(6) 0.8386(4) 0.7490(3) 0.055(2) Uani 1 1 d . . . . .
C72 C 0.6443(6) 0.8659(4) 0.7112(4) 0.063(2) Uani 1 1 d . . . . .
H72 H 0.678766 0.843425 0.684287 0.075 Uiso 1 1 calc R . . . .
C73 C 0.6430(6) 0.9241(4) 0.7106(4) 0.063(2) Uani 1 1 d . . . . .
H73 H 0.676459 0.941448 0.683684 0.076 Uiso 1 1 calc R . . . .
C74 C 0.5918(6) 0.9589(4) 0.7501(4) 0.057(2) Uani 1 1 d . . . . .
C75 C 0.5842(7) 1.0175(4) 0.7445(4) 0.066(2) Uani 1 1 d . . . . .
H75 H 0.616351 1.033539 0.716478 0.080 Uiso 1 1 calc R . . . .
C76 C 0.4770(8) 1.1371(5) 0.7949(5) 0.084(3) Uani 1 1 d . . . . .
C77 C 0.4708(8) 1.1933(4) 0.7815(4) 0.124(4) Uani 1 1 d . U . . .
C87 C 0.5491(7) 1.2273(5) 0.7628(5) 0.153(4) Uani 1 1 d G U . . .
H87 H 0.606781 1.215019 0.760532 0.184 Uiso 1 1 calc R . . . .
C86 C 0.5430(8) 1.2794(4) 0.7473(5) 0.170(5) Uani 1 1 d G U . . .
H86 H 0.596471 1.302676 0.734520 0.204 Uiso 1 1 calc R . . . .
C80 C 0.4585(10) 1.2975(4) 0.7506(5) 0.147(4) Uani 1 1 d G U . . .
C79 C 0.3803(7) 1.2634(5) 0.7693(5) 0.156(4) Uani 1 1 d G U . . .
H79 H 0.322564 1.275747 0.771476 0.187 Uiso 1 1 calc R . . . .
C78 C 0.3864(7) 1.2113(4) 0.7847(5) 0.139(4) Uani 1 1 d G U . . .
H78 H 0.332871 1.188090 0.797488 0.167 Uiso 1 1 calc R . . . .
C81 C 0.3360(14) 1.3423(8) 0.6968(8) 0.143(6) Uani 1 1 d . . . . .
H81A H 0.338719 1.324271 0.653936 0.171 Uiso 1 1 calc R . . . .
H81B H 0.281401 1.314771 0.708014 0.171 Uiso 1 1 calc R . . . .
C82 C 0.3294(13) 1.4042(9) 0.7114(7) 0.145(7) Uani 1 1 d D . . . .
H82A H 0.286463 1.408908 0.680407 0.174 Uiso 1 1 calc R . . . .
H82B H 0.393529 1.434579 0.717295 0.174 Uiso 1 1 calc R . . . .
C83 C 0.2630(17) 1.4759(9) 0.7861(10) 0.202(9) Uani 1 1 d D U . . .
H83A H 0.319009 1.509910 0.784975 0.242 Uiso 1 1 calc R . . . .
H83B H 0.206978 1.473966 0.759198 0.242 Uiso 1 1 calc R . . . .
C84 C 0.2402(14) 1.4843(9) 0.8486(9) 0.181(8) Uani 1 1 d D U . . .
H84A H 0.293462 1.480566 0.873887 0.217 Uiso 1 1 calc R . . . .
H84B H 0.229273 1.525824 0.866518 0.217 Uiso 1 1 calc R . . . .
C85 C 0.1256(15) 1.4367(9) 0.9061(8) 0.168(7) Uani 1 1 d D U . . .
H85A H 0.175668 1.428183 0.929745 0.201 Uiso 1 1 calc R . . . .
H85B H 0.117859 1.478346 0.927716 0.201 Uiso 1 1 calc R . . . .
C88 C 0.5515(7) 0.9333(4) 0.7916(4) 0.065(2) Uani 1 1 d . . . . .
H88 H 0.520589 0.956412 0.820587 0.079 Uiso 1 1 calc R . . . .
C89 C 0.5558(7) 0.8745(4) 0.7914(4) 0.070(2) Uani 1 1 d . . . . .
H89 H 0.529277 0.858442 0.820967 0.084 Uiso 1 1 calc R . . . .
C90 C 0.5494(6) 0.4960(4) 0.6356(4) 0.060(2) Uani 1 1 d . . . . .
H90 H 0.610732 0.495694 0.651550 0.072 Uiso 1 1 calc R . . . .
C91 C 0.5066(6) 0.4548(4) 0.5782(4) 0.058(2) Uani 1 1 d . . . . .
H91 H 0.540465 0.428591 0.555015 0.070 Uiso 1 1 calc R . . . .
C92 C 0.4925(5) 0.3826(3) 0.4406(4) 0.0483(18) Uani 1 1 d . . . . .
H92 H 0.514622 0.424884 0.441190 0.058 Uiso 1 1 calc R . . . .
C93 C 0.5424(5) 0.3399(3) 0.4144(4) 0.0528(19) Uani 1 1 d . . . . .
H93 H 0.596039 0.352124 0.395216 0.063 Uiso 1 1 calc R . . . .
C94 C 0.5539(6) 0.1800(3) 0.4097(4) 0.057(2) Uani 1 1 d . . . . .
H94 H 0.517284 0.175742 0.440752 0.068 Uiso 1 1 calc R . . . .
C95 C 0.5970(6) 0.1328(4) 0.3817(4) 0.058(2) Uani 1 1 d . . . . .
H95 H 0.588795 0.096653 0.393638 0.070 Uiso 1 1 calc R . . . .
C96 C 0.8047(6) -0.0850(3) 0.2779(4) 0.056(2) Uani 1 1 d . . . . .
C97 C 0.8213(6) -0.0909(4) 0.2178(4) 0.060(2) Uani 1 1 d . . . . .
H97 H 0.794699 -0.069120 0.196310 0.072 Uiso 1 1 calc R . . . .
C98 C 0.8784(7) -0.1299(4) 0.1919(5) 0.070(3) Uani 1 1 d . . . . .
H98 H 0.892977 -0.132824 0.153030 0.084 Uiso 1 1 calc R . . . .
C99 C 0.9134(7) -0.1641(4) 0.2223(6) 0.075(3) Uani 1 1 d . . . . .
C100 C 0.9806(10) -0.2200(7) 0.1420(6) 0.123(5) Uani 1 1 d D . . . .
H10A H 1.028270 -0.184870 0.135182 0.148 Uiso 1 1 calc R . . . .
H10B H 0.919427 -0.229927 0.115740 0.148 Uiso 1 1 calc R . . . .
C101 C 1.0189(10) -0.2787(6) 0.1305(9) 0.146(7) Uani 1 1 d D . . . .
H10C H 1.042800 -0.288382 0.091727 0.175 Uiso 1 1 calc R . . . .
H10D H 1.072125 -0.271355 0.161985 0.175 Uiso 1 1 calc R . . . .
C102 C 0.9683(15) -0.3863(7) 0.1056(11) 0.204(11) Uani 1 1 d D . . . .
H10E H 1.016014 -0.390874 0.134063 0.244 Uiso 1 1 calc R . . . .
H10F H 0.995561 -0.386571 0.068492 0.244 Uiso 1 1 calc R . . . .
C103 C 0.8995(7) -0.1582(4) 0.2787(6) 0.081(3) Uani 1 1 d . . . . .
H103 H 0.927617 -0.179748 0.299764 0.098 Uiso 1 1 calc R . . . .
C104 C 0.8435(6) -0.1200(4) 0.3060(4) 0.066(2) Uani 1 1 d . . . . .
H104 H 0.831296 -0.117890 0.345169 0.079 Uiso 1 1 calc R . . . .
O23 O 0.8489(5) 0.7016(3) 0.6022(3) 0.0768(18) Uani 1 1 d . . . . .
H23A H 0.789493 0.687311 0.607119 0.115 Uiso 1 1 d G . . . .
H23B H 0.877121 0.735560 0.631567 0.115 Uiso 1 1 d G . . . .
O24 O 0.2538(6) 0.4966(3) 0.4504(4) 0.082(2) Uani 1 1 d . . . . .
H24C H 0.253454 0.500631 0.487738 0.124 Uiso 1 1 d G . . . .
H24D H 0.247078 0.457498 0.430162 0.124 Uiso 1 1 d DG . . . .


_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 C1 1.241(9) . ?
O2 C3 1.227(10) . ?
O3 C6 1.271(10) . ?
O4 C8 1.186(10) . ?
O5 C13 1.197(11) . ?
O6 C15 1.223(10) . ?
O7 C17 1.285(11) . ?
O8 C25 1.186(9) . ?
O9 C27 1.226(9) . ?
O10 C29 1.206(10) . ?
O11 C32 1.265(9) . ?
O12 C38 1.195(11) . ?
O13 C40 1.209(11) . ?
O14 C43 1.205(9) . ?
O15 C46 1.178(9) . ?
N1 C1 1.369(10) . ?
N1 C2 1.459(10) . ?
N1 C50 1.488(11) . ?
N2 C2 1.431(10) . ?
N2 C3 1.330(13) . ?
N2 C41 1.448(13) . ?
N3 C3 1.379(13) . ?
N3 C4 1.469(10) . ?
N3 C9 1.390(13) . ?
N4 C1 1.383(11) . ?
N4 C4 1.459(10) . ?
N4 C5 1.459(11) . ?
N5 C5 1.422(10) . ?
N5 C6 1.329(11) . ?
N5 C10 1.460(10) . ?
N6 C6 1.355(10) . ?
N6 C7 1.451(12) . ?
N6 C22 1.436(12) . ?
N7 C7 1.444(10) . ?
N7 C8 1.353(13) . ?
N7 C11 1.437(11) . ?
N8 C8 1.424(11) . ?
N8 C9 1.431(12) . ?
N8 C10 1.457(11) . ?
N9 C13 1.419(14) . ?
N9 C14 1.405(12) . ?
N9 C20 1.468(12) . ?
N10 C14 1.468(13) . ?
N10 C15 1.401(12) . ?
N10 C18 1.403(13) . ?
N11 C15 1.342(12) . ?
N11 C16 1.461(11) . ?
N11 C33 1.465(12) . ?
N1AA C16 1.399(11) . ?
N1AA C17 1.317(12) . ?
N1AA C24 1.465(14) . ?
N13 C17 1.390(14) . ?
N13 C18 1.457(11) . ?
N13 C19 1.409(15) . ?
N14 C19 1.436(16) . ?
N14 C20 1.444(13) . ?
N14 C23 1.419(12) . ?
N15 C21 1.488(11) . ?
N15 C22 1.387(12) . ?
N15 C23 1.270(15) . ?
O16 C23 1.303(13) . ?
N17 C24 1.478(12) . ?
N17 C25 1.388(12) . ?
N17 C34 1.450(11) . ?
N18 C25 1.409(13) . ?
N18 C26 1.516(13) . ?
N18 C35 1.478(9) . ?
N19 C26 1.389(12) . ?
N19 C27 1.384(11) . ?
N19 C30 1.438(11) . ?
N20 C27 1.400(11) . ?
N20 C28 1.448(10) . ?
N20 C47 1.431(12) . ?
N21 C28 1.458(11) . ?
N21 C29 1.407(12) . ?
N21 C36 1.402(12) . ?
N22 C29 1.346(11) . ?
N22 C30 1.478(10) . ?
N22 C31 1.431(11) . ?
N23 C31 1.416(12) . ?
N23 C32 1.340(12) . ?
N23 C35 1.456(10) . ?
N24 C32 1.364(12) . ?
N24 C33 1.457(11) . ?
N24 C34 1.464(10) . ?
N25 C38 1.342(11) . ?
N25 C39 1.478(12) . ?
N25 C49 1.429(12) . ?
N26 C39 1.366(12) . ?
N26 C40 1.374(13) . ?
N26 C44 1.464(10) . ?
N27 C40 1.397(12) . ?
N27 C41 1.433(12) . ?
N27 C42 1.448(11) . ?
N28 C42 1.440(10) . ?
N28 C43 1.374(12) . ?
N28 C50 1.396(11) . ?
N29 C43 1.354(11) . ?
N29 C44 1.481(10) . ?
N29 C45 1.458(13) . ?
N30 C45 1.480(11) . ?
N30 C46 1.329(12) . ?
N30 C49 1.485(11) . ?
N31 C46 1.424(11) . ?
N31 C47 1.455(12) . ?
N31 C48 1.427(11) . ?
C2 H2 1.0000 . ?
C2 C4 1.549(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C10 1.499(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N12 1.419(13) . ?
N12 C13 1.372(13) . ?
N12 C21 1.425(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C18 1.504(16) . ?
C18 H18 1.0000 . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.530(14) . ?
C21 H21 1.0000 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C30 1.525(13) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 1.0000 . ?
C34 C35 1.544(14) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N37 1.449(12) . ?
N37 C38 1.384(13) . ?
N37 C48 1.413(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C44 1.557(14) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 1.0000 . ?
C48 C49 1.577(15) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O0AA C51 1.205(10) . ?
O17 C76 1.341(13) . ?
O18 C80 1.520(13) . ?
O18 C81 1.62(2) . ?
O19 C82 1.559(13) . ?
O19 C83 1.528(15) . ?
O20 C84 1.438(15) . ?
O20 C85 1.598(15) . ?
O21 C99 1.388(11) . ?
O21 C100 1.360(13) . ?
O22 C101 1.433(13) . ?
O22 C102 1.465(12) . ?
N32 H32 0.8800 . ?
N32 N33 1.420(8) . ?
N32 C51 1.368(10) . ?
N33 C52 1.241(10) . ?
N34 C59 1.346(9) . ?
N34 C60 1.486(9) . ?
N34 C92 1.350(9) . ?
N35 C65 1.480(11) . ?
N35 C66 1.347(10) . ?
N35 C70 1.345(10) . ?
N36 N0AA 1.387(11) . ?
N36 C75 1.309(11) . ?
N0AA H0AA 0.8800 . ?
N0AA C76 1.281(12) . ?
C51 C96 1.429(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.496(10) . ?
C53 C54 1.385(11) . ?
C53 C95 1.342(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(11) . ?
C56 C57 1.478(9) . ?
C56 C94 1.372(10) . ?
C57 C58 1.365(10) . ?
C57 C93 1.412(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(10) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.466(11) . ?
C61 C62 1.400(10) . ?
C61 C91 1.431(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.330(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.425(11) . ?
C64 C65 1.473(12) . ?
C64 C90 1.361(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.347(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.407(11) . ?
C68 C69 1.396(11) . ?
C68 C71 1.474(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.401(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.366(12) . ?
C71 C89 1.386(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.365(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.424(12) . ?
C74 C75 1.440(12) . ?
C74 C88 1.388(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.461(13) . ?
C77 C87 1.3900 . ?
C77 C78 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C80 1.3900 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.407(19) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.513(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C102 1.50(2) 2_666 ?
C88 H88 0.9500 . ?
C88 C89 1.384(13) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.414(12) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.396(10) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.414(10) . ?
C95 H95 0.9500 . ?
C96 C97 1.441(12) . ?
C96 C104 1.396(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.413(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.388(14) . ?
C99 C103 1.345(15) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.557(14) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H103 0.9500 . ?
C103 C104 1.398(13) . ?
C104 H104 0.9500 . ?
O23 H23A 0.8702 . ?
O23 H23B 0.8699 . ?
O24 H24C 0.8699 . ?
O24 H24D 0.8699 . ?

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
C1 N1 C2 111.9(8) . . ?
C1 N1 C50 122.9(7) . . ?
C2 N1 C50 121.6(7) . . ?
C2 N2 C41 120.8(8) . . ?
C3 N2 C2 113.8(8) . . ?
C3 N2 C41 123.2(8) . . ?
C3 N3 C4 111.1(8) . . ?
C3 N3 C9 123.2(8) . . ?
C9 N3 C4 123.8(9) . . ?
C1 N4 C4 111.5(7) . . ?
C1 N4 C5 120.3(6) . . ?
C4 N4 C5 121.7(7) . . ?
C5 N5 C10 123.2(7) . . ?
C6 N5 C5 121.1(7) . . ?
C6 N5 C10 112.0(7) . . ?
C6 N6 C7 112.1(8) . . ?
C6 N6 C22 125.1(8) . . ?
C22 N6 C7 121.0(7) . . ?
C8 N7 C7 113.8(8) . . ?
C8 N7 C11 118.6(8) . . ?
C11 N7 C7 122.8(9) . . ?
C8 N8 C9 120.2(8) . . ?
C8 N8 C10 109.8(8) . . ?
C9 N8 C10 126.1(8) . . ?
C13 N9 C20 109.8(8) . . ?
C14 N9 C13 125.8(9) . . ?
C14 N9 C20 122.4(10) . . ?
C15 N10 C14 123.1(8) . . ?
C15 N10 C18 110.8(9) . . ?
C18 N10 C14 122.7(9) . . ?
C15 N11 C16 109.8(9) . . ?
C15 N11 C33 123.3(7) . . ?
C16 N11 C33 122.6(8) . . ?
C16 N1AA C24 121.6(8) . . ?
C17 N1AA C16 113.2(10) . . ?
C17 N1AA C24 122.8(8) . . ?
C17 N13 C18 109.7(9) . . ?
C17 N13 C19 123.2(8) . . ?
C19 N13 C18 126.6(10) . . ?
C19 N14 C20 122.6(8) . . ?
C23 N14 C19 127.2(10) . . ?
C23 N14 C20 106.9(10) . . ?
C22 N15 C21 121.6(9) . . ?
C23 N15 C21 111.0(9) . . ?
C23 N15 C22 123.1(9) . . ?
C25 N17 C24 121.1(7) . . ?
C25 N17 C34 112.0(8) . . ?
C34 N17 C24 118.8(7) . . ?
C25 N18 C26 121.9(7) . . ?
C25 N18 C35 112.1(8) . . ?
C35 N18 C26 121.4(9) . . ?
C26 N19 C30 123.4(8) . . ?
C27 N19 C26 118.4(7) . . ?
C27 N19 C30 110.3(7) . . ?
C27 N20 C28 109.6(7) . . ?
C27 N20 C47 121.3(6) . . ?
C47 N20 C28 125.6(7) . . ?
C29 N21 C28 109.6(7) . . ?
C36 N21 C28 127.9(9) . . ?
C36 N21 C29 120.4(8) . . ?
C29 N22 C30 113.0(7) . . ?
C29 N22 C31 122.9(7) . . ?
C31 N22 C30 121.9(7) . . ?
C31 N23 C35 123.9(8) . . ?
C32 N23 C31 122.7(7) . . ?
C32 N23 C35 110.7(8) . . ?
C32 N24 C33 125.9(7) . . ?
C32 N24 C34 111.9(8) . . ?
C33 N24 C34 120.3(8) . . ?
C38 N25 C39 120.2(8) . . ?
C38 N25 C49 110.9(9) . . ?
C49 N25 C39 122.9(8) . . ?
C39 N26 C40 122.3(8) . . ?
C39 N26 C44 124.7(8) . . ?
C40 N26 C44 111.0(8) . . ?
C40 N27 C41 123.4(7) . . ?
C40 N27 C42 110.4(8) . . ?
C41 N27 C42 122.5(8) . . ?
C43 N28 C42 113.2(7) . . ?
C43 N28 C50 122.4(7) . . ?
C50 N28 C42 123.1(8) . . ?
C43 N29 C44 111.7(8) . . ?
C43 N29 C45 121.6(7) . . ?
C45 N29 C44 121.0(8) . . ?
C45 N30 C49 121.5(7) . . ?
C46 N30 C45 122.3(7) . . ?
C46 N30 C49 115.6(8) . . ?
C46 N31 C47 121.3(7) . . ?
C46 N31 C48 115.0(8) . . ?
C48 N31 C47 123.1(8) . . ?
O1 C1 N1 125.9(8) . . ?
O1 C1 N4 125.3(8) . . ?
N1 C1 N4 108.8(7) . . ?
N1 C2 H2 111.2 . . ?
N1 C2 C4 103.8(7) . . ?
N2 C2 N1 115.6(7) . . ?
N2 C2 H2 111.2 . . ?
N2 C2 C4 103.5(7) . . ?
C4 C2 H2 111.2 . . ?
O2 C3 N2 127.4(11) . . ?
O2 C3 N3 123.8(11) . . ?
N2 C3 N3 108.7(8) . . ?
N3 C4 C2 102.5(7) . . ?
N3 C4 H4 112.3 . . ?
N4 C4 N3 113.2(7) . . ?
N4 C4 C2 103.4(8) . . ?
N4 C4 H4 112.3 . . ?
C2 C4 H4 112.3 . . ?
N4 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
N5 C5 N4 113.2(6) . . ?
N5 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O3 C6 N5 127.8(7) . . ?
O3 C6 N6 123.9(9) . . ?
N5 C6 N6 108.4(8) . . ?
N6 C7 H7 111.6 . . ?
N6 C7 C10 103.3(7) . . ?
N7 C7 N6 114.9(8) . . ?
N7 C7 H7 111.6 . . ?
N7 C7 C10 103.3(8) . . ?
C10 C7 H7 111.6 . . ?
O4 C8 N7 130.1(9) . . ?
O4 C8 N8 123.4(10) . . ?
N7 C8 N8 106.4(8) . . ?
N3 C9 N8 113.8(8) . . ?
N3 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
N8 C9 H9A 108.8 . . ?
N8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C7 103.5(7) . . ?
N5 C10 H10 111.3 . . ?
N8 C10 N5 113.6(7) . . ?
N8 C10 C7 105.5(7) . . ?
N8 C10 H10 111.3 . . ?
C7 C10 H10 111.3 . . ?
N7 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N12 C11 N7 113.2(8) . . ?
N12 C11 H11A 108.9 . . ?
N12 C11 H11B 108.9 . . ?
C11 N12 C21 125.1(9) . . ?
C13 N12 C11 121.5(10) . . ?
C13 N12 C21 111.5(10) . . ?
O5 C13 N9 122.3(10) . . ?
O5 C13 N12 128.5(12) . . ?
N12 C13 N9 109.0(9) . . ?
N9 C14 N10 113.6(7) . . ?
N9 C14 H14A 108.8 . . ?
N9 C14 H14B 108.8 . . ?
N10 C14 H14A 108.8 . . ?
N10 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O6 C15 N10 124.9(10) . . ?
O6 C15 N11 125.9(9) . . ?
N11 C15 N10 109.2(8) . . ?
N11 C16 H16 110.8 . . ?
N11 C16 C18 104.8(8) . . ?
N1AA C16 N11 114.1(8) . . ?
N1AA C16 H16 110.8 . . ?
N1AA C16 C18 105.1(8) . . ?
C18 C16 H16 110.8 . . ?
O7 C17 N1AA 123.4(11) . . ?
O7 C17 N13 128.0(10) . . ?
N1AA C17 N13 108.6(8) . . ?
N10 C18 N13 114.8(9) . . ?
N10 C18 C16 104.6(8) . . ?
N10 C18 H18 111.3 . . ?
N13 C18 C16 102.9(9) . . ?
N13 C18 H18 111.3 . . ?
C16 C18 H18 111.3 . . ?
N13 C19 N14 115.5(9) . . ?
N13 C19 H19 122.2 . . ?
N14 C19 H19 122.2 . . ?
N9 C20 H20 110.7 . . ?
N9 C20 C21 103.6(9) . . ?
N14 C20 N9 115.2(9) . . ?
N14 C20 H20 110.7 . . ?
N14 C20 C21 105.7(7) . . ?
C21 C20 H20 110.7 . . ?
N15 C21 C20 102.4(9) . . ?
N15 C21 H21 111.0 . . ?
N12 C21 N15 114.7(7) . . ?
N12 C21 C20 106.2(8) . . ?
N12 C21 H21 111.0 . . ?
C20 C21 H21 111.0 . . ?
N6 C22 H22 122.9 . . ?
N15 C22 N6 114.2(8) . . ?
N15 C22 H22 122.9 . . ?
N15 C23 N14 112.8(10) . . ?
N15 C23 O16 129.5(10) . . ?
O16 C23 N14 117.7(13) . . ?
N1AA C24 N17 112.8(8) . . ?
N1AA C24 H24A 109.0 . . ?
N1AA C24 H24B 109.0 . . ?
N17 C24 H24A 109.0 . . ?
N17 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O8 C25 N17 127.4(11) . . ?
O8 C25 N18 125.6(10) . . ?
N17 C25 N18 107.0(7) . . ?
N18 C26 H26A 109.2 . . ?
N18 C26 H26B 109.2 . . ?
N19 C26 N18 111.9(7) . . ?
N19 C26 H26A 109.2 . . ?
N19 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O9 C27 N19 125.4(9) . . ?
O9 C27 N20 125.8(8) . . ?
N19 C27 N20 108.7(7) . . ?
N20 C28 N21 113.3(7) . . ?
N20 C28 H28 110.8 . . ?
N20 C28 C30 105.0(7) . . ?
N21 C28 H28 110.8 . . ?
N21 C28 C30 105.8(7) . . ?
C30 C28 H28 110.8 . . ?
O10 C29 N21 125.4(9) . . ?
O10 C29 N22 125.8(9) . . ?
N22 C29 N21 108.8(7) . . ?
N19 C30 N22 113.8(7) . . ?
N19 C30 C28 104.5(6) . . ?
N19 C30 H30 111.9 . . ?
N22 C30 C28 102.2(7) . . ?
N22 C30 H30 111.9 . . ?
C28 C30 H30 111.9 . . ?
N22 C31 H31A 108.0 . . ?
N22 C31 H31B 108.0 . . ?
N23 C31 N22 117.1(7) . . ?
N23 C31 H31A 108.0 . . ?
N23 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
O11 C32 N23 125.2(9) . . ?
O11 C32 N24 124.5(9) . . ?
N23 C32 N24 110.3(7) . . ?
N11 C33 H33A 109.3 . . ?
N11 C33 H33B 109.3 . . ?
N24 C33 N11 111.7(7) . . ?
N24 C33 H33A 109.3 . . ?
N24 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N17 C34 N24 111.1(8) . . ?
N17 C34 H34 112.7 . . ?
N17 C34 C35 105.3(7) . . ?
N24 C34 H34 112.7 . . ?
N24 C34 C35 101.7(7) . . ?
C35 C34 H34 112.7 . . ?
N18 C35 C34 102.5(8) . . ?
N18 C35 H35 112.0 . . ?
N23 C35 N18 112.6(7) . . ?
N23 C35 C34 105.0(7) . . ?
N23 C35 H35 112.0 . . ?
C34 C35 H35 112.0 . . ?
N21 C36 H36A 109.2 . . ?
N21 C36 H36B 109.2 . . ?
N21 C36 N37 112.2(7) . . ?
H36A C36 H36B 107.9 . . ?
N37 C36 H36A 109.2 . . ?
N37 C36 H36B 109.2 . . ?
C38 N37 C36 121.8(9) . . ?
C38 N37 C48 113.7(8) . . ?
C48 N37 C36 121.4(10) . . ?
O12 C38 N25 126.5(10) . . ?
O12 C38 N37 124.5(9) . . ?
N25 C38 N37 109.0(9) . . ?
N25 C39 H39A 109.2 . . ?
N25 C39 H39B 109.2 . . ?
N26 C39 N25 112.2(7) . . ?
N26 C39 H39A 109.2 . . ?
N26 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O13 C40 N26 125.0(10) . . ?
O13 C40 N27 124.9(10) . . ?
N26 C40 N27 110.1(8) . . ?
N2 C41 H41A 109.2 . . ?
N2 C41 H41B 109.2 . . ?
N27 C41 N2 112.0(8) . . ?
N27 C41 H41A 109.2 . . ?
N27 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N27 C42 H42 110.9 . . ?
N27 C42 C44 104.7(7) . . ?
N28 C42 N27 115.9(7) . . ?
N28 C42 H42 110.9 . . ?
N28 C42 C44 103.0(7) . . ?
C44 C42 H42 110.9 . . ?
O14 C43 N28 125.6(8) . . ?
O14 C43 N29 125.8(10) . . ?
N29 C43 N28 108.6(7) . . ?
N26 C44 N29 112.2(7) . . ?
N26 C44 C42 103.6(8) . . ?
N26 C44 H44 112.4 . . ?
N29 C44 C42 103.0(7) . . ?
N29 C44 H44 112.4 . . ?
C42 C44 H44 112.4 . . ?
N29 C45 N30 112.9(8) . . ?
N29 C45 H45A 109.0 . . ?
N29 C45 H45B 109.0 . . ?
N30 C45 H45A 109.0 . . ?
N30 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O15 C46 N30 130.7(9) . . ?
O15 C46 N31 124.0(9) . . ?
N30 C46 N31 105.2(7) . . ?
N20 C47 N31 113.7(8) . . ?
N20 C47 H47A 108.8 . . ?
N20 C47 H47B 108.8 . . ?
N31 C47 H47A 108.8 . . ?
N31 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
N31 C48 H48 111.4 . . ?
N31 C48 C49 102.5(7) . . ?
N37 C48 N31 118.4(8) . . ?
N37 C48 H48 111.4 . . ?
N37 C48 C49 100.8(9) . . ?
C49 C48 H48 111.4 . . ?
N25 C49 N30 114.3(8) . . ?
N25 C49 C48 105.2(8) . . ?
N25 C49 H49 111.7 . . ?
N30 C49 C48 101.7(7) . . ?
N30 C49 H49 111.7 . . ?
C48 C49 H49 111.7 . . ?
N1 C50 H50A 108.8 . . ?
N1 C50 H50B 108.8 . . ?
N28 C50 N1 113.7(6) . . ?
N28 C50 H50A 108.8 . . ?
N28 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C80 O18 C81 119.9(12) . . ?
C83 O19 C82 106.5(13) . . ?
C84 O20 C85 108.9(13) . . ?
C100 O21 C99 120.3(12) . . ?
C101 O22 C102 105.1(10) . . ?
N33 N32 H32 120.3 . . ?
C51 N32 H32 120.3 . . ?
C51 N32 N33 119.4(7) . . ?
C52 N33 N32 114.4(7) . . ?
C59 N34 C60 120.2(6) . . ?
C59 N34 C92 121.5(6) . . ?
C92 N34 C60 118.2(6) . . ?
C66 N35 C65 121.2(7) . . ?
C70 N35 C65 119.5(7) . . ?
C70 N35 C66 119.2(7) . . ?
C75 N36 N0AA 114.8(8) . . ?
N36 N0AA H0AA 119.2 . . ?
C76 N0AA N36 121.6(10) . . ?
C76 N0AA H0AA 119.2 . . ?
O0AA C51 N32 120.8(8) . . ?
O0AA C51 C96 122.7(8) . . ?
N32 C51 C96 116.5(8) . . ?
N33 C52 H52 119.1 . . ?
N33 C52 C53 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C54 C53 C52 118.6(7) . . ?
C95 C53 C52 120.3(7) . . ?
C95 C53 C54 121.0(7) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.3(8) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(7) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 121.5(7) . . ?
C94 C56 C55 118.3(7) . . ?
C94 C56 C57 120.1(7) . . ?
C58 C57 C56 121.9(7) . . ?
C58 C57 C93 116.9(6) . . ?
C93 C57 C56 121.1(7) . . ?
C57 C58 H58 118.3 . . ?
C57 C58 C59 123.3(7) . . ?
C59 C58 H58 118.3 . . ?
N34 C59 C58 118.2(7) . . ?
N34 C59 H59 120.9 . . ?
C58 C59 H59 120.9 . . ?
N34 C60 H60A 108.5 . . ?
N34 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 N34 115.1(6) . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C62 C61 C60 121.3(7) . . ?
C62 C61 C91 116.4(7) . . ?
C91 C61 C60 122.1(7) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 C61 123.3(7) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 120.3(7) . . ?
C90 C64 C63 118.8(7) . . ?
C90 C64 C65 120.9(8) . . ?
N35 C65 H65A 108.5 . . ?
N35 C65 H65B 108.5 . . ?
C64 C65 N35 115.2(8) . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
N35 C66 H66 119.3 . . ?
N35 C66 C67 121.5(8) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 120.9(8) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C71 123.1(8) . . ?
C69 C68 C67 118.0(8) . . ?
C69 C68 C71 118.8(7) . . ?
C68 C69 H69 121.2 . . ?
C68 C69 C70 117.5(8) . . ?
C70 C69 H69 121.2 . . ?
N35 C70 C69 122.6(8) . . ?
N35 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C72 C71 C68 122.3(7) . . ?
C72 C71 C89 117.6(8) . . ?
C89 C71 C68 120.0(8) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 C71 122.6(8) . . ?
C73 C72 H72 118.7 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.2(9) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 118.8(8) . . ?
C88 C74 C73 116.9(8) . . ?
C88 C74 C75 124.2(8) . . ?
N36 C75 C74 120.1(9) . . ?
N36 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
O17 C76 C77 117.8(9) . . ?
N0AA C76 O17 121.5(11) . . ?
N0AA C76 C77 120.6(11) . . ?
C87 C77 C76 119.2(8) . . ?
C87 C77 C78 120.0 . . ?
C78 C77 C76 120.7(8) . . ?
C77 C87 H87 120.0 . . ?
C77 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C80 C86 C87 120.0 . . ?
C80 C86 H86 120.0 . . ?
C86 C80 O18 128.8(9) . . ?
C79 C80 O18 111.2(9) . . ?
C79 C80 C86 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
O18 C81 H81A 111.5 . . ?
O18 C81 H81B 111.5 . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 O18 101.3(15) . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
O19 C82 H82A 111.3 . . ?
O19 C82 H82B 111.3 . . ?
C81 C82 O19 102.4(12) . . ?
C81 C82 H82A 111.3 . . ?
C81 C82 H82B 111.3 . . ?
H82A C82 H82B 109.2 . . ?
O19 C83 H83A 111.5 . . ?
O19 C83 H83B 111.5 . . ?
H83A C83 H83B 109.4 . . ?
C84 C83 O19 101.2(16) . . ?
C84 C83 H83A 111.5 . . ?
C84 C83 H83B 111.5 . . ?
O20 C84 C83 104.4(17) . . ?
O20 C84 H84A 110.9 . . ?
O20 C84 H84B 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
O20 C85 H85A 110.7 . . ?
O20 C85 H85B 110.7 . . ?
H85A C85 H85B 108.8 . . ?
C102 C85 O20 105.1(15) 2_666 . ?
C102 C85 H85A 110.7 2_666 . ?
C102 C85 H85B 110.7 2_666 . ?
C74 C88 H88 119.6 . . ?
C89 C88 C74 120.8(8) . . ?
C89 C88 H88 119.6 . . ?
C71 C89 H89 119.3 . . ?
C88 C89 C71 121.4(9) . . ?
C88 C89 H89 119.3 . . ?
C64 C90 H90 119.6 . . ?
C64 C90 C91 120.8(8) . . ?
C91 C90 H90 119.6 . . ?
C61 C91 H91 120.0 . . ?
C90 C91 C61 119.9(7) . . ?
C90 C91 H91 120.0 . . ?
N34 C92 H92 119.6 . . ?
N34 C92 C93 120.8(6) . . ?
C93 C92 H92 119.6 . . ?
C57 C93 H93 120.5 . . ?
C92 C93 C57 119.0(7) . . ?
C92 C93 H93 120.5 . . ?
C56 C94 H94 120.1 . . ?
C56 C94 C95 119.8(8) . . ?
C95 C94 H94 120.1 . . ?
C53 C95 C94 120.2(8) . . ?
C53 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C51 C96 C97 124.1(8) . . ?
C104 C96 C51 118.1(8) . . ?
C104 C96 C97 117.7(7) . . ?
C96 C97 H97 121.0 . . ?
C98 C97 C96 118.1(8) . . ?
C98 C97 H97 121.0 . . ?
C97 C98 H98 119.5 . . ?
C99 C98 C97 121.0(9) . . ?
C99 C98 H98 119.5 . . ?
O21 C99 C98 125.3(11) . . ?
C103 C99 O21 113.4(10) . . ?
C103 C99 C98 121.3(8) . . ?
O21 C100 H10A 110.9 . . ?
O21 C100 H10B 110.9 . . ?
O21 C100 C101 104.3(12) . . ?
H10A C100 H10B 108.9 . . ?
C101 C100 H10A 110.9 . . ?
C101 C100 H10B 110.9 . . ?
O22 C101 C100 105.9(10) . . ?
O22 C101 H10C 110.6 . . ?
O22 C101 H10D 110.6 . . ?
C100 C101 H10C 110.6 . . ?
C100 C101 H10D 110.6 . . ?
H10C C101 H10D 108.7 . . ?
O22 C102 C85 101.8(14) . 2_666 ?
O22 C102 H10E 111.4 . . ?
O22 C102 H10F 111.4 . . ?
C85 C102 H10E 111.4 2_666 . ?
C85 C102 H10F 111.4 2_666 . ?
H10E C102 H10F 109.3 . . ?
C99 C103 H103 120.3 . . ?
C99 C103 C104 119.4(10) . . ?
C104 C103 H103 120.3 . . ?
C96 C104 C103 122.4(10) . . ?
C96 C104 H104 118.8 . . ?
C103 C104 H104 118.8 . . ?
H23A O23 H23B 109.5 . . ?
H24C O24 H24D 109.5 . . ?

_smtbx_masks_special_details     ?
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 -0.460 -0.226 -0.350 2815.1 646.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
